Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2405,1.0565,1.9249;-1.942,.8951,2.5606;-1.6718,1.1982,1.0451;1.2964,1.5564,-.7023;-.0643,-3.2552,-.1138;-1.8888,-4.7627,-.0335;.4227,-1.0705,-2.695;.4548,-1.6943,-1.9456;1.7764,1.5234,.1814;1.5142,.5993,.6468;-.1947,-1.4261,-3.336;1.4004,2.2597,.7851;.6473,-2.6452,-.4154;1.4533,-3.1687,-.4529;.5798,3.1328,1.7267;-.1437,2.5561,2.0399;-1.2801,-4.2626,.5143;-1.1578,-4.7711,1.319;.9735,-.5097,1.2995;.8358,-1.3004,.7385;.1094,-.2133,1.6433;-2.1288,1.4657,-.5373;-2.7155,2.1998,-.7302;-1.37,1.5507,-1.1376;.3299,1.4207,-1.9796;.5749,1.9882,-2.7165;.3605,.4778,-2.3151;1.0073,3.5155,2.4971; 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 597.5372326568 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 2.593e-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 0.010 sec Total time needed 0.089 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2405,1.0565,1.9249;-1.942,.8951,2.5606;-1.6718,1.1982,1.0451;1.2964,1.5564,-.7023;-.0643,-3.2552,-.1138;-1.8888,-4.7627,-.0335;.4227,-1.0705,-2.695;.4548,-1.6943,-1.9456;1.7764,1.5234,.1814;1.5142,.5993,.6468;-.1947,-1.4261,-3.336;1.4004,2.2597,.7851;.6473,-2.6452,-.4154;1.4533,-3.1687,-.4529;.5798,3.1328,1.7267;-.1437,2.5561,2.0399;-1.2801,-4.2626,.5143;-1.1578,-4.7711,1.319;.9735,-.5097,1.2995;.8358,-1.3004,.7385;.1094,-.2133,1.6433;-2.1288,1.4657,-.5373;-2.7155,2.1998,-.7302;-1.37,1.5507,-1.1376;.3299,1.4207,-1.9796;.5749,1.9882,-2.7165;.3605,.4778,-2.3151;1.0073,3.5155,2.4971; -686.93003973 597.53723266 -1284.46727238 -2124.91289450 840.44562211 -1369.66110171 682.73106198 2.00615027 45.000089564634 45.000089564634 90.000179129268 -45.142422541680 -4.024703684176 -49.167126225856 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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-19.7524 -19.7248 -19.5679 -17.2795 -17.1078 -16.6166 -16.1975 -15.9428 -15.5897 -15.5154 -15.2529 -14.9264 -14.1860 -14.1214 -14.0507 -13.8183 -13.8081 -13.6652 -13.5935 -13.4477 -0.8375 -0.3669 0.2079 0.5628 0.9272 1.2643 1.4123 2.1405 2.2918 3.4804 3.9555 4.0671 4.2692 5.1962 5.5578 5.9567 6.0076 6.6317 6.8301 16.7181 17.8615 18.3261 18.9970 19.4303 19.6169 19.8803 20.1494 20.8864 21.0106 21.1878 21.7756 21.9618 22.4420 22.5591 22.6251 22.8430 23.2008 23.3225 23.7924 24.0084 24.1420 24.2226 24.3644 25.5067 26.2128 26.6361 26.7563 27.4821 27.7031 27.9120 28.3076 28.3868 28.7822 29.0210 29.2312 29.4004 30.1943 30.4875 30.9069 31.3490 31.9725 33.1017 33.7234 34.8499 35.5779 42.5560 43.3108 43.4596 43.8382 44.1960 44.3769 44.4097 44.5390 44.6071 44.6663 44.7472 44.8441 44.8719 44.9121 44.9398 45.0129 45.1098 45.1782 45.2196 45.2504 45.3427 45.3858 45.5907 46.2173 46.4359 47.3885 47.5032 48.3117 48.4820 49.6327 49.9871 50.2249 50.3986 50.6986 51.1619 61.6688 63.7633 64.3277 64.6974 65.5279 65.8799 66.2476 66.6717 68.5260 68.7586 69.1782 69.5748 70.1358 70.8943 71.7886 72.1521 72.7498 73.9586 76.0362 682.7903 684.7395 685.1939 687.8475 689.3395 691.0258 691.4664 691.9996 694.4343 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 -0.889115 0.447649 0.472967 0.492470 0.483067 0.454708 -0.870526 0.466180 -0.878250 0.499031 0.444174 0.496915 -0.879610 0.452652 -0.858811 0.463940 -0.832668 0.454512 -0.897289 0.469639 0.463067 -0.863917 0.443249 0.456812 -0.892270 0.457418 0.488148 0.455856 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 8.8891 0.5524 0.5270 0.5075 0.5169 0.5453 8.8705 0.5338 8.8782 0.5010 0.5558 0.5031 8.8796 0.5473 8.8588 0.5361 8.8327 0.5455 8.8973 0.5304 0.5369 8.8639 0.5568 0.5432 8.8923 0.5426 0.5119 0.5441 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 -0.8891 0.4476 0.4730 0.4925 0.4831 0.4547 -0.8705 0.4662 -0.8782 0.4990 0.4442 0.4969 -0.8796 0.4527 -0.8588 0.4639 -0.8327 0.4545 -0.8973 0.4696 0.4631 -0.8639 0.4432 0.4568 -0.8923 0.4574 0.4881 0.4559 1.6827 0.7837 0.7988 0.7850 0.7890 0.7759 1.6745 0.8005 1.7111 0.7700 0.7856 0.7803 1.7072 0.7772 1.7026 0.8018 1.7080 0.7761 1.6719 0.8028 0.8044 1.6748 0.7864 0.8059 1.6996 0.7748 0.7847 0.7768 1.6827 0.7837 0.7988 0.7850 0.7890 0.7759 1.6745 0.8005 1.7111 0.7700 0.7856 0.7803 1.7072 0.7772 1.7026 0.8018 1.7080 0.7761 1.6719 0.8028 0.8044 1.6748 0.7864 0.8059 1.6996 0.7748 0.7847 0.7768 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 0.7815 0.6313 0.1192 0.1172 0.1646 0.5924 0.1890 0.6400 0.1463 0.7753 0.6777 0.7843 0.1859 0.1205 0.4955 0.5594 0.2742 0.2205 0.7758 0.1351 0.6795 0.7741 0.7755 0.6635 0.6842 0.7860 0.6993 0.1044 0.7721 0.5953 0 1 0 2 0 15 0 20 2 21 3 8 3 24 4 12 4 16 5 16 6 7 6 10 6 26 7 12 8 9 8 11 9 18 11 14 12 13 12 19 14 15 14 27 16 17 18 19 18 20 21 22 21 23 23 24 24 25 24 26 -0.009825376 -686.864076514612 -1.91189 0.61177 -1.30012 -1.67906 0.29870 -1.38036 -0.20622 0.14045 -0.06577 1.89738 4.82275 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2418,1.0576,1.9263;-1.943,.8969,2.5623;-1.6725,1.2026,1.0464;1.2956,1.5556,-.7034;-.0624,-3.2566,-.1123;-1.8864,-4.7667,-.0357;.4242,-1.0695,-2.6944;.4536,-1.6912,-1.9432;1.776,1.5218,.1797;1.513,.5981,.646;-.1908,-1.4279,-3.337;1.4013,2.2583,.7838;.6482,-2.6451,-.4144;1.4555,-3.1665,-.4498;.5807,3.1315,1.7255;-.1423,2.5544,2.0384;-1.2776,-4.2648,.5106;-1.1594,-4.77,1.3182;.9713,-.5101,1.2998;.8311,-1.3003,.7388;.1084,-.2124,1.6453;-2.1283,1.4675,-.5355;-2.7148,2.2017,-.7287;-1.3698,1.5518,-1.1362;.3299,1.421,-1.981;.5747,1.9877,-2.7186;.3554,.4772,-2.3153;1.0089,3.5135,2.4957; 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 597.5661350125 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 2.595e-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 0.024 sec Total time needed 0.040 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.2418,1.0576,1.9263;-1.943,.8969,2.5623;-1.6725,1.2026,1.0464;1.2956,1.5556,-.7034;-.0624,-3.2566,-.1123;-1.8864,-4.7667,-.0357;.4242,-1.0695,-2.6944;.4536,-1.6912,-1.9432;1.776,1.5218,.1797;1.513,.5981,.646;-.1908,-1.4279,-3.337;1.4013,2.2583,.7838;.6482,-2.6451,-.4144;1.4555,-3.1665,-.4498;.5807,3.1315,1.7255;-.1423,2.5544,2.0384;-1.2776,-4.2648,.5106;-1.1594,-4.77,1.3182;.9713,-.5101,1.2998;.8311,-1.3003,.7388;.1084,-.2124,1.6453;-2.1283,1.4675,-.5355;-2.7148,2.2017,-.7287;-1.3698,1.5518,-1.1362;.3299,1.421,-1.981;.5747,1.9877,-2.7186;.3554,.4772,-2.3153;1.0089,3.5135,2.4957; -686.93004782 597.56613501 -1284.49618284 -2124.96900479 840.47282196 -1369.66105050 682.73100267 2.00615037 45.000089750660 45.000089750660 90.000179501319 -45.142481297479 -4.024743513168 -49.167224810647 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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65.5322 65.8836 66.2500 66.6792 68.5325 68.7477 69.1871 69.5771 70.1279 70.9070 71.8130 72.1667 72.7584 73.9864 76.0224 682.7916 684.7380 685.1962 687.8574 689.3453 691.0351 691.4730 692.0080 694.4332 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 -0.889243 0.447707 0.473027 0.492565 0.483202 0.454804 -0.870314 0.466234 -0.878277 0.498989 0.444214 0.496853 -0.879776 0.452718 -0.858920 0.463895 -0.832698 0.454500 -0.897348 0.469607 0.463062 -0.863838 0.443334 0.456762 -0.892495 0.457475 0.488106 0.455855 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 8.8892 0.5523 0.5270 0.5074 0.5168 0.5452 8.8703 0.5338 8.8783 0.5010 0.5558 0.5031 8.8798 0.5473 8.8589 0.5361 8.8327 0.5455 8.8973 0.5304 0.5369 8.8638 0.5567 0.5432 8.8925 0.5425 0.5119 0.5441 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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:-1.2418,1.0576,1.9263;-1.943,.8969,2.5623;-1.6725,1.2026,1.0464;1.2956,1.5556,-.7034;-.0624,-3.2566,-.1123;-1.8864,-4.7667,-.0357;.4242,-1.0695,-2.6944;.4536,-1.6912,-1.9432;1.776,1.5218,.1797;1.513,.5981,.646;-.1908,-1.4279,-3.337;1.4013,2.2583,.7838;.6482,-2.6451,-.4144;1.4555,-3.1665,-.4498;.5807,3.1315,1.7255;-.1423,2.5544,2.0384;-1.2776,-4.2648,.5106;-1.1594,-4.77,1.3182;.9713,-.5101,1.2998;.8311,-1.3003,.7388;.1084,-.2124,1.6453;-2.1283,1.4675,-.5355;-2.7148,2.2017,-.7287;-1.3698,1.5518,-1.1362;.3299,1.421,-1.981;.5747,1.9877,-2.7186;.3554,.4772,-2.3153;1.0089,3.5135,2.4957; 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 597.5661350125 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 2.595e-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 0.010 sec Total time needed 0.017 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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