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:1.463,1.5776,1.0059;1.1029,.8166,1.5396;2.0945,2.0336,1.5641;-2.9957,.7971,2.0456;-2.2232,-.6972,.1232;1.5375,-2.2493,-.6702;.338,-.3924,2.3326;-.5955,-.121,2.301;-1.1255,2.469,.1968;-1.1068,2.084,-.6984;.3704,-1.1944,1.783;-.2027,2.411,.4965;-1.8985,-1.2277,-.6252;-1.576,-.5679,-1.2691;-2.2164,.5223,1.5603;-1.872,1.3273,1.0792;2.3013,-1.9947,-1.2251;3.0745,-2.1164,-.6716;-.7823,.8607,-2.0746;-.953,1.0826,-2.9915;.215,.7598,-1.979;.1406,-2.4478,.3927;-.657,-2.0173,-.0461;-.1219,-3.3463,.6027;1.7513,.6529,-1.6487;1.8323,1.0156,-.7501;2.0155,-.2883,-1.5779; 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 618.6339275009 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 2.957e-02 Time for diagonalization 0.013 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 0.025 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:1.463,1.5776,1.0059;1.1029,.8166,1.5396;2.0945,2.0336,1.5641;-2.9957,.7971,2.0456;-2.2232,-.6972,.1232;1.5375,-2.2493,-.6702;.338,-.3924,2.3326;-.5955,-.121,2.301;-1.1255,2.469,.1968;-1.1068,2.084,-.6984;.3704,-1.1944,1.783;-.2027,2.411,.4965;-1.8985,-1.2277,-.6252;-1.576,-.5679,-1.2691;-2.2164,.5223,1.5603;-1.872,1.3273,1.0792;2.3013,-1.9947,-1.2251;3.0745,-2.1164,-.6716;-.7823,.8607,-2.0746;-.953,1.0826,-2.9915;.215,.7598,-1.979;.1406,-2.4478,.3927;-.657,-2.0173,-.0461;-.1219,-3.3463,.6027;1.7513,.6529,-1.6487;1.8323,1.0156,-.7501;2.0155,-.2883,-1.5779; -686.55637022 618.63392750 -1305.19029772 -2179.93849112 874.74819340 -1368.93727691 682.38090669 2.00611896 45.000154979340 45.000154979340 90.000309958680 -45.101511822230 -4.026167602996 -49.127679425226 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 0.0000 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-11.7529 -11.7011 -10.9635 -10.2956 -10.2201 -10.1913 -10.0858 -9.8279 -9.7841 -9.7632 -9.7289 -9.5305 2.5730 3.5463 3.7715 3.9235 4.3485 5.8755 6.1506 6.3275 6.5338 8.0151 8.4034 8.5432 8.7242 9.3657 9.5089 9.7786 10.1668 10.3504 21.8589 22.7006 22.8805 23.2086 23.4244 23.6916 24.0242 24.2330 24.3651 24.6165 25.0493 25.1949 25.5482 26.2953 26.6148 26.7904 26.9552 27.1493 27.3755 28.1660 28.7994 29.2454 29.3367 29.5346 29.9992 30.3184 30.6711 31.0801 31.2377 31.8808 32.2231 32.4506 32.6477 32.9731 33.2831 34.0995 34.3255 34.7081 34.8907 35.2606 36.9727 38.0324 38.2126 38.8075 39.7173 46.0315 47.6100 48.0165 48.1177 48.2695 48.3285 48.4126 48.4416 48.5198 48.5773 48.6183 48.6535 48.7177 48.7775 48.8228 48.9171 49.0038 49.0286 49.1248 49.2717 49.2977 49.3324 49.5879 50.2379 50.8154 51.1037 51.7843 53.0673 53.4008 53.6354 53.8405 54.2274 54.3304 54.4506 54.8899 55.4397 67.6870 68.2194 68.6487 68.9541 69.7272 69.8355 70.3178 70.3768 70.6636 73.8367 74.2032 74.3781 74.6486 75.5393 75.7798 76.1151 76.9779 77.3000 686.4656 689.0564 691.4713 692.0620 694.0229 695.2381 695.6341 696.4283 696.7075 -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 -0.887356 0.461285 0.427064 0.428246 0.446016 0.454226 -0.896567 0.445611 -0.891323 0.447645 0.446085 0.443217 -0.902056 0.454334 -0.889348 0.460398 -0.863414 0.414968 -0.893160 0.428684 0.468185 -0.890611 0.470185 0.429126 -0.910142 0.444732 0.453972 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 8.8874 0.5387 0.5729 0.5718 0.5540 0.5458 8.8966 0.5544 8.8913 0.5524 0.5539 0.5568 8.9021 0.5457 8.8893 0.5396 8.8634 0.5850 8.8932 0.5713 0.5318 8.8906 0.5298 0.5709 8.9101 0.5553 0.5460 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 -0.8874 0.4613 0.4271 0.4282 0.4460 0.4542 -0.8966 0.4456 -0.8913 0.4476 0.4461 0.4432 -0.9021 0.4543 -0.8893 0.4604 -0.8634 0.4150 -0.8932 0.4287 0.4682 -0.8906 0.4702 0.4291 -0.9101 0.4447 0.4540 1.6657 0.8147 0.7993 0.7992 0.8197 0.8142 1.6563 0.8194 1.6635 0.8191 0.8201 0.8204 1.6555 0.8150 1.6661 0.8147 1.6619 0.8076 1.6692 0.7983 0.8070 1.6732 0.8052 0.7973 1.6426 0.8197 0.8192 1.6657 0.8147 0.7993 0.7992 0.8197 0.8142 1.6563 0.8194 1.6635 0.8191 0.8201 0.8204 1.6555 0.8150 1.6661 0.8147 1.6619 0.8076 1.6692 0.7983 0.8070 1.6732 0.8052 0.7973 1.6426 0.8197 0.8192 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 0.6154 0.7965 0.1070 0.1098 0.1958 0.7952 0.7048 0.1138 0.6783 0.1340 0.7080 0.7057 0.1106 0.7005 0.7137 0.2018 0.1189 0.1145 0.6884 0.2136 0.1262 0.6088 0.8078 0.1466 0.7946 0.5892 0.2141 0.5881 0.7945 0.7073 0.6724 0 1 0 2 0 11 0 25 1 6 3 14 4 12 4 14 5 16 5 21 6 7 6 10 7 14 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010754867 -686.483547107539 -0.00361 -0.02765 -0.03126 -0.25818 -0.02026 -0.27844 0.87506 -0.12514 0.74993 0.80056 2.03486 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:1.4635,1.5779,1.0062;1.1038,.8169,1.54;2.0952,2.0339,1.5643;-2.9967,.7964,2.0453;-2.2236,-.6978,.1219;1.5373,-2.249,-.6687;.3377,-.3917,2.3336;-.5956,-.1196,2.3016;-1.1254,2.4687,.1969;-1.1046,2.0846,-.6985;.3698,-1.1937,1.7839;-.2031,2.4117,.4981;-1.8981,-1.229,-.6254;-1.5757,-.5694,-1.27;-2.2176,.5215,1.5595;-1.8718,1.3273,1.0809;2.3006,-1.9936,-1.2246;3.0746,-2.1186,-.674;-.7823,.8596,-2.0747;-.9542,1.0822,-2.9911;.2154,.7623,-1.9805;.1403,-2.4483,.3947;-.6547,-2.0167,-.0472;-.1234,-3.3468,.6022;1.7517,.6531,-1.6492;1.8329,1.016,-.7511;2.0145,-.2885,-1.5786; 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 618.5837092776 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 2.957e-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:1.4635,1.5779,1.0062;1.1038,.8169,1.54;2.0952,2.0339,1.5643;-2.9967,.7964,2.0453;-2.2236,-.6978,.1219;1.5373,-2.249,-.6687;.3377,-.3917,2.3336;-.5956,-.1196,2.3016;-1.1254,2.4687,.1969;-1.1046,2.0846,-.6985;.3698,-1.1937,1.7839;-.2031,2.4117,.4981;-1.8981,-1.229,-.6254;-1.5757,-.5694,-1.27;-2.2176,.5215,1.5595;-1.8718,1.3273,1.0809;2.3006,-1.9936,-1.2246;3.0746,-2.1186,-.674;-.7823,.8596,-2.0747;-.9542,1.0822,-2.9911;.2154,.7623,-1.9805;.1403,-2.4483,.3947;-.6547,-2.0167,-.0472;-.1234,-3.3468,.6022;1.7517,.6531,-1.6492;1.8329,1.016,-.7511;2.0145,-.2885,-1.5786; -686.55634620 618.58370928 -1305.14005547 -2179.84065759 874.70060212 -1368.93836357 682.38201737 2.00611729 45.000153648566 45.000153648566 90.000307297131 -45.101687019002 -4.026144949341 -49.127831968343 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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75.7695 76.1078 76.9735 77.3007 686.4676 689.0533 691.4717 692.0592 694.0151 695.2335 695.6274 696.4264 696.7046 -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 -0.887313 0.461231 0.427007 0.428194 0.446105 0.454149 -0.896555 0.445499 -0.891282 0.447582 0.446180 0.443142 -0.902070 0.454335 -0.889239 0.460408 -0.863588 0.415136 -0.893090 0.428600 0.468192 -0.890586 0.470160 0.429202 -0.910235 0.444703 0.454133 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 8.8873 0.5388 0.5730 0.5718 0.5539 0.5459 8.8966 0.5545 8.8913 0.5524 0.5538 0.5569 8.9021 0.5457 8.8892 0.5396 8.8636 0.5849 8.8931 0.5714 0.5318 8.8906 0.5298 0.5708 8.9102 0.5553 0.5459 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:1.4635,1.5779,1.0062;1.1038,.8169,1.54;2.0952,2.0339,1.5643;-2.9967,.7964,2.0453;-2.2236,-.6978,.1219;1.5373,-2.249,-.6687;.3377,-.3917,2.3336;-.5956,-.1196,2.3016;-1.1254,2.4687,.1969;-1.1046,2.0846,-.6985;.3698,-1.1937,1.7839;-.2031,2.4117,.4981;-1.8981,-1.229,-.6254;-1.5757,-.5694,-1.27;-2.2176,.5215,1.5595;-1.8718,1.3273,1.0809;2.3006,-1.9936,-1.2246;3.0746,-2.1186,-.674;-.7823,.8596,-2.0747;-.9542,1.0822,-2.9911;.2154,.7623,-1.9805;.1403,-2.4483,.3947;-.6547,-2.0167,-.0472;-.1234,-3.3468,.6022;1.7517,.6531,-1.6492;1.8329,1.016,-.7511;2.0145,-.2885,-1.5786; 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 618.5837092776 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 2.957e-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 0.009 sec Total time needed 0.019 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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