Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1507,2.495,1.1189;.9138,1.8826,1.4373;.3173,2.605,.1148;2.2931,.592,.7442;2.4838,.4423,-1.037;2.0044,-.3597,-1.4101;-1.7842,.9486,1.2363;-.7223,1.921,1.2103;3.3651,.4418,-1.4169;-2.6937,1.2488,1.1787;1.9583,.7883,1.6448;1.4429,.0125,1.8944;.3612,-3.3207,-.1347;-.4294,-3.7918,-.4044;.0514,-2.6524,.4907;.6339,2.4514,-1.3873;1.3843,1.8197,-1.4037;-.1106,1.9548,-1.7437;1.0892,-1.4996,-2.0331;.9635,-2.2536,-1.4174;.2181,-1.089,-2.0448;-1.5526,-.3096,.5164;-.465,-.9542,1.1654;-2.6612,-1.1192,.52;-1.1658,-.0384,-.8211; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 825.1902793414 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 2.146e-02 Time for diagonalization 0.010 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 0.021 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1507,2.495,1.1189;.9138,1.8826,1.4373;.3173,2.605,.1148;2.2931,.592,.7442;2.4838,.4423,-1.037;2.0044,-.3597,-1.4101;-1.7842,.9486,1.2363;-.7223,1.921,1.2103;3.3651,.4418,-1.4169;-2.6937,1.2488,1.1787;1.9583,.7883,1.6448;1.4429,.0125,1.8944;.3612,-3.3207,-.1347;-.4294,-3.7918,-.4044;.0514,-2.6524,.4907;.6339,2.4514,-1.3873;1.3843,1.8197,-1.4037;-.1106,1.9548,-1.7437;1.0892,-1.4996,-2.0331;.9635,-2.2536,-1.4174;.2181,-1.089,-2.0448;-1.5526,-.3096,.5164;-.465,-.9542,1.1654;-2.6612,-1.1192,.52;-1.1658,-.0384,-.8211; -857.98437192 825.19027934 -1683.17465126 -2833.46002465 1150.28537340 -1710.75235630 852.76798438 2.00611701 50.999984019685 50.999984019685 101.999968039369 -54.234091225063 -4.637386859100 -58.871478084163 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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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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 -681.8162 -681.6218 -681.2395 -532.0297 -531.2061 -531.1445 -531.0848 -530.6455 -530.6379 -530.4992 -192.0509 -35.5322 -34.3174 -34.1228 -32.5794 -31.3033 -31.1349 -30.8787 -30.6953 -30.3642 -30.2487 -17.8569 -17.6168 -17.5562 -17.1331 -16.9484 -16.8282 -16.5383 -16.1549 -15.9268 -15.2127 -15.0465 -14.1913 -13.8636 -13.3126 -13.1188 -13.0325 -12.8783 -12.8384 -12.4821 -12.1430 -12.0470 -11.8865 -11.3986 -11.1948 -11.0052 -10.9511 -10.8471 -10.3962 -10.3845 -10.2982 2.1743 3.3427 3.5954 3.7531 4.2732 5.1590 6.0615 6.6228 6.8895 7.4912 7.5466 7.7922 8.4551 8.8387 8.9616 9.4063 9.7285 10.0737 12.5335 12.7272 13.5354 15.0944 20.0661 20.7544 22.3842 22.5752 22.8881 23.1681 23.2411 23.8106 24.0565 24.7388 25.3333 25.8118 25.9474 26.1241 26.8311 27.0483 27.1421 27.4638 27.7406 28.3045 29.3046 29.3520 29.9329 30.1188 30.5468 30.8529 31.1893 31.5396 31.6773 31.8896 32.0221 32.4722 32.6772 32.8641 33.6603 33.8877 34.0371 34.5007 35.1220 35.6469 35.9790 36.4463 36.8936 37.1723 37.6035 37.6811 38.4974 39.3277 39.6705 40.9036 41.1835 41.7837 45.0295 45.8431 46.1222 46.3056 46.7429 46.7991 47.3551 47.3929 47.5451 47.6883 47.7362 47.8296 48.0547 48.1086 48.1375 48.3295 48.4665 48.6122 48.8171 48.8820 49.1002 49.4689 49.7678 50.2060 50.7764 51.0540 51.2560 51.8625 52.0901 52.6614 53.5278 53.6133 54.8179 57.1231 61.9950 65.2210 66.0598 66.4175 66.7770 67.0118 67.9912 68.4990 69.1694 70.5369 71.4683 72.9247 73.0986 73.1319 73.7223 74.1850 76.0847 76.7244 78.4821 82.9388 87.8043 88.9192 89.2435 270.6437 686.9021 689.7113 692.2882 692.4237 694.2846 695.4043 697.2812 889.5437 891.3880 899.0485 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.880457 0.489876 0.487724 0.463687 -0.893459 0.475223 -0.757569 0.511974 0.439687 0.454380 -0.865558 0.452366 -0.850867 0.431885 0.464188 -0.859416 0.460662 0.444816 -0.881165 0.460506 0.441181 0.714608 -0.421245 -0.364664 -0.418364 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8805 0.5101 0.5123 0.5363 8.8935 0.5248 8.7576 0.4880 0.5603 0.5456 8.8656 0.5476 8.8509 0.5681 0.5358 8.8594 0.5393 0.5552 8.8812 0.5395 0.5588 4.2854 9.4212 9.3647 9.4184 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8805 0.4899 0.4877 0.4637 -0.8935 0.4752 -0.7576 0.5120 0.4397 0.4544 -0.8656 0.4524 -0.8509 0.4319 0.4642 -0.8594 0.4607 0.4448 -0.8812 0.4605 0.4412 0.7146 -0.4212 -0.3647 -0.4184 1.7134 0.7872 0.7904 0.8054 1.6814 0.8005 1.8754 0.7591 0.7893 0.7738 1.7076 0.7939 1.6908 0.7948 0.7959 1.7083 0.8100 0.7955 1.6802 0.8124 0.8076 3.6355 0.9848 1.0490 0.9854 1.7134 0.7872 0.7904 0.8054 1.6814 0.8005 1.8754 0.7591 0.7893 0.7738 1.7076 0.7939 1.6908 0.7948 0.7959 1.7083 0.8100 0.7955 1.6802 0.8124 0.8076 3.6355 0.9848 1.0490 0.9854 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 0.5554 0.5643 0.5150 0.2332 0.2254 0.1291 0.6737 0.5888 0.7860 0.1359 0.2084 0.2378 0.7619 0.8354 0.7539 0.7957 0.7079 0.1447 0.6716 0.7685 0.6699 0.7539 0.8180 1.0135 0.8703 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010427126 -857.902783563204 14.21332 -13.75456 0.45876 4.62424 -4.26232 0.36192 -4.28647 3.72280 -0.56367 0.81190 2.06368 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1503,2.4959,1.1184;.9133,1.8837,1.4387;.3189,2.6061,.1149;2.2938,.5945,.7462;2.4829,.4418,-1.0363;2.003,-.3609,-1.4075;-1.7828,.947,1.2381;-.7224,1.9219,1.208;3.3634,.4415,-1.4179;-2.6928,1.2467,1.1842;1.9571,.7899,1.6461;1.441,.0141,1.8916;.3616,-3.3245,-.1347;-.4316,-3.7939,-.4024;.0536,-2.6536,.4899;.6354,2.452,-1.3875;1.3846,1.819,-1.4024;-.1089,1.9578,-1.7461;1.0887,-1.5001,-2.0325;.9629,-2.2539,-1.4162;.2173,-1.0895,-2.0464;-1.5516,-.3099,.5154;-.4631,-.9552,1.1619;-2.6605,-1.1194,.5174;-1.1678,-.0353,-.8228; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 825.1152627047 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 2.147e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1503,2.4959,1.1184;.9133,1.8837,1.4387;.3189,2.6061,.1149;2.2938,.5945,.7462;2.4829,.4418,-1.0363;2.003,-.3609,-1.4075;-1.7828,.947,1.2381;-.7224,1.9219,1.208;3.3634,.4415,-1.4179;-2.6928,1.2467,1.1842;1.9571,.7899,1.6461;1.441,.0141,1.8916;.3616,-3.3245,-.1347;-.4316,-3.7939,-.4024;.0536,-2.6536,.4899;.6354,2.452,-1.3875;1.3846,1.819,-1.4024;-.1089,1.9578,-1.7461;1.0887,-1.5001,-2.0325;.9629,-2.2539,-1.4162;.2173,-1.0895,-2.0464;-1.5516,-.3099,.5154;-.4631,-.9552,1.1619;-2.6605,-1.1194,.5174;-1.1678,-.0353,-.8228; -857.98434784 825.11526270 -1683.09961055 -2833.30823561 1150.20862506 -1710.74975854 852.76541070 2.00612002 50.999982077396 50.999982077396 101.999964154792 -54.233754600833 -4.637330727144 -58.871085327977 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 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46.1186 46.3036 46.7395 46.7957 47.3549 47.3934 47.5354 47.6868 47.7331 47.8273 48.0552 48.1082 48.1382 48.3293 48.4637 48.6170 48.8121 48.8802 49.0898 49.4728 49.7674 50.2099 50.7790 51.0542 51.2497 51.8565 52.0898 52.6617 53.5282 53.6148 54.8189 57.1123 61.9820 65.2092 66.0523 66.4404 66.7729 67.0036 67.9732 68.4968 69.1609 70.5296 71.4692 72.9266 73.1021 73.1255 73.7204 74.1571 76.0867 76.7158 78.4754 82.9332 87.8008 88.8943 89.2472 270.6297 686.8988 689.7070 692.2864 692.4233 694.2821 695.4046 697.2766 889.5309 891.3857 899.0386 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.880423 0.489931 0.487774 0.463593 -0.893492 0.475221 -0.757677 0.511886 0.439700 0.454359 -0.865408 0.452442 -0.850706 0.431873 0.463982 -0.859594 0.460646 0.444828 -0.881023 0.460432 0.441255 0.715033 -0.421082 -0.364823 -0.418728 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 O H H H O H O H H H O H O H H O H H 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AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1503,2.4959,1.1184;.9133,1.8837,1.4387;.3189,2.6061,.1149;2.2938,.5945,.7462;2.4829,.4418,-1.0363;2.003,-.3609,-1.4075;-1.7828,.947,1.2381;-.7224,1.9219,1.208;3.3634,.4415,-1.4179;-2.6928,1.2467,1.1842;1.9571,.7899,1.6461;1.441,.0141,1.8916;.3616,-3.3245,-.1347;-.4316,-3.7939,-.4024;.0536,-2.6536,.4899;.6354,2.452,-1.3875;1.3846,1.819,-1.4024;-.1089,1.9578,-1.7461;1.0887,-1.5001,-2.0325;.9629,-2.2539,-1.4162;.2173,-1.0895,-2.0464;-1.5516,-.3099,.5154;-.4631,-.9552,1.1619;-2.6605,-1.1194,.5174;-1.1678,-.0353,-.8228; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 825.1152627047 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 2.147e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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 4 179.80200959999996 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