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:.0887,1.8535,1.6373;.8158,1.1472,1.7431;.37,2.509,.8905;1.3152,-.7831,2.0578;2.4927,-.6492,-.7779;1.948,-1.4649,-.9502;-1.8547,.645,.7253;-.773,1.3566,1.3027;3.3974,-.8631,-1.0161;-2.7538,.8739,.9664;1.8296,-.013,1.7978;2.1582,-.2213,.8963;.8359,1.3093,-2.0149;1.5064,.6856,-1.6913;.0003,.8284,-1.935;.6926,3.2864,-.3252;.7601,2.6078,-1.0566;1.497,3.8067,-.3355;.8928,-2.7111,-1.0909;.3903,-2.632,-1.9051;.2454,-2.4883,-.4022;-1.7715,-.6451,.0305;-.7858,-1.4338,.6921;-2.9904,-1.2793,.0357;-1.3211,-.4544,-1.2968; 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 818.0048066417 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 2.002e-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 0.008 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 4 179.80200959999996 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:.0887,1.8535,1.6373;.8158,1.1472,1.7431;.37,2.509,.8905;1.3152,-.7831,2.0578;2.4927,-.6492,-.7779;1.948,-1.4649,-.9502;-1.8547,.645,.7253;-.773,1.3566,1.3027;3.3974,-.8631,-1.0161;-2.7538,.8739,.9664;1.8296,-.013,1.7978;2.1582,-.2213,.8963;.8359,1.3093,-2.0149;1.5064,.6856,-1.6913;.0003,.8284,-1.935;.6926,3.2864,-.3252;.7601,2.6078,-1.0566;1.497,3.8067,-.3355;.8928,-2.7111,-1.0909;.3903,-2.632,-1.9051;.2454,-2.4883,-.4022;-1.7715,-.6451,.0305;-.7858,-1.4338,.6921;-2.9904,-1.2793,.0357;-1.3211,-.4544,-1.2968; -857.98308903 818.00480664 -1675.98789567 -2819.52810499 1143.54020931 -1710.78103028 852.79794125 2.00608016 51.000012610362 51.000012610362 102.000025220724 -54.243827273684 -4.638928118213 -58.882755391897 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 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-530.8765 -530.4498 -530.3995 -191.7981 -35.2518 -34.0174 -33.8636 -32.2862 -31.4034 -31.0488 -30.9062 -30.7074 -30.2812 -30.1339 -17.7376 -17.6585 -17.3193 -17.2509 -16.9129 -16.8696 -16.6125 -16.3444 -15.6151 -14.9261 -14.7821 -14.0521 -13.9563 -13.1914 -13.1242 -12.7709 -12.6222 -12.4740 -12.3233 -12.0132 -11.7953 -11.6490 -11.1272 -11.0278 -10.9073 -10.8636 -10.7862 -10.7090 -10.2583 -10.1760 2.1793 3.3082 3.7154 3.8034 4.1798 5.0651 6.1966 6.5850 6.9827 7.6260 7.7875 8.3676 8.6769 8.7925 9.2523 9.7348 9.9058 10.6339 12.6854 12.8381 14.1965 15.3427 20.1322 21.4350 21.8806 22.3571 22.7685 23.2105 23.5863 23.9223 24.1189 24.6313 24.9310 25.7353 26.0563 26.3469 26.4797 27.0352 27.2361 27.6670 27.9506 28.4070 28.6882 29.1136 30.0976 30.4396 30.7438 31.0533 31.6254 31.8761 32.1447 32.3019 32.3397 32.5029 32.6407 32.9500 33.6242 33.9024 34.5990 34.8560 35.1589 35.5042 35.8027 35.9887 36.4382 37.1934 37.5609 37.8161 38.0906 38.3805 39.3240 41.1535 42.0280 42.6627 45.2537 45.8309 46.1280 46.4387 46.7671 47.1044 47.3505 47.5033 47.5058 47.7159 47.7684 47.8087 47.9871 48.0835 48.2019 48.3948 48.7544 48.8687 49.0489 49.2424 49.3593 49.5412 49.7218 50.7643 51.2411 51.3480 51.7468 52.0033 52.7138 52.9692 53.3135 53.9229 54.2145 56.8415 61.9180 64.5013 66.1652 67.0766 67.2908 67.8477 68.9985 69.1114 69.2098 71.2228 72.4938 73.0611 73.7536 74.1064 74.3403 75.2426 75.4927 78.0719 80.4823 82.9815 87.8925 89.2965 89.4147 270.9278 687.5429 689.5925 691.9517 693.8022 694.7219 695.5550 697.9553 889.8794 891.3885 898.9876 -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 -0.897676 0.491792 0.491990 0.444165 -0.883825 0.468816 -0.767004 0.517547 0.438571 0.457367 -0.865786 0.465068 -0.891723 0.447377 0.461332 -0.875480 0.475016 0.433276 -0.855469 0.441800 0.476013 0.732048 -0.427393 -0.366084 -0.411738 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 8.8977 0.5082 0.5080 0.5558 8.8838 0.5312 8.7670 0.4825 0.5614 0.5426 8.8658 0.5349 8.8917 0.5526 0.5387 8.8755 0.5250 0.5667 8.8555 0.5582 0.5240 4.2680 9.4274 9.3661 9.4117 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 -0.8977 0.4918 0.4920 0.4442 -0.8838 0.4688 -0.7670 0.5175 0.4386 0.4574 -0.8658 0.4651 -0.8917 0.4474 0.4613 -0.8755 0.4750 0.4333 -0.8555 0.4418 0.4760 0.7320 -0.4274 -0.3661 -0.4117 1.6842 0.7862 0.7856 0.7920 1.6869 0.8054 1.8619 0.7504 0.7901 0.7728 1.6983 0.8065 1.6632 0.8169 0.7995 1.6761 0.7992 0.7947 1.7055 0.7895 0.7879 3.6100 0.9770 1.0476 0.9961 1.6842 0.7862 0.7856 0.7920 1.6869 0.8054 1.8619 0.7504 0.7901 0.7728 1.6983 0.8065 1.6632 0.8169 0.7995 1.6761 0.7992 0.7947 1.7055 0.7895 0.7879 3.6100 0.9770 1.0476 0.9961 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 0.5639 0.5402 0.5102 0.2198 0.2416 0.7750 0.6121 0.7871 0.1413 0.1071 0.1891 0.2345 0.7596 0.8293 0.6628 0.7085 0.7165 0.1883 0.6084 0.7912 0.7845 0.6887 0.8204 1.0116 0.8710 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 13 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010198889 -857.903250623106 17.61087 -15.66471 1.94616 8.61920 -8.07430 0.54490 -0.20736 0.19693 -0.01043 2.02103 5.13705 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:.0899,1.8528,1.6367;.8179,1.1471,1.7405;.3689,2.5095,.8901;1.3141,-.7848,2.0572;2.4936,-.6485,-.7771;1.9492,-1.4641,-.9512;-1.8547,.6463,.7245;-.7723,1.3559,1.3026;3.3986,-.8612,-1.0151;-2.7529,.8745,.9699;1.8294,-.0148,1.7982;2.1591,-.2228,.8971;.8363,1.3087,-2.0141;1.506,.6846,-1.6895;.0001,.8287,-1.9349;.6922,3.2867,-.3256;.76,2.6083,-1.0569;1.4961,3.8087,-.3367;.8952,-2.7104,-1.0902;.3934,-2.6364,-1.9063;.2464,-2.4877,-.4025;-1.7736,-.6444,.0301;-.7894,-1.4351,.6912;-2.9934,-1.2766,.0368;-1.3239,-.4541,-1.297; 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 817.8905291435 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 2.002e-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 0.018 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:.0899,1.8528,1.6367;.8179,1.1471,1.7405;.3689,2.5095,.8901;1.3141,-.7848,2.0572;2.4936,-.6485,-.7771;1.9492,-1.4641,-.9512;-1.8547,.6463,.7245;-.7723,1.3559,1.3026;3.3986,-.8612,-1.0151;-2.7529,.8745,.9699;1.8294,-.0148,1.7982;2.1591,-.2228,.8971;.8363,1.3087,-2.0141;1.506,.6846,-1.6895;.0001,.8287,-1.9349;.6922,3.2867,-.3256;.76,2.6083,-1.0569;1.4961,3.8087,-.3367;.8952,-2.7104,-1.0902;.3934,-2.6364,-1.9063;.2464,-2.4877,-.4025;-1.7736,-.6444,.0301;-.7894,-1.4351,.6912;-2.9934,-1.2766,.0368;-1.3239,-.4541,-1.297; -857.98305834 817.89052914 -1675.87358748 -2819.30649907 1143.43291159 -1710.77802725 852.79496892 2.00608363 51.000014235120 51.000014235120 102.000028470240 -54.243477220585 -4.638899202394 -58.882376422980 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 0.0000 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46.4434 46.7699 47.1076 47.3491 47.5044 47.5068 47.7172 47.7705 47.8082 47.9931 48.0864 48.2037 48.3943 48.7608 48.8701 49.0558 49.2437 49.3643 49.5444 49.7273 50.7684 51.2407 51.3543 51.7538 52.0134 52.7134 52.9683 53.3076 53.9206 54.2122 56.8433 61.9186 64.4985 66.1784 67.0624 67.2870 67.8513 68.9981 69.1051 69.2132 71.2250 72.4983 73.0361 73.7574 74.1058 74.3353 75.2543 75.4888 78.0752 80.4767 82.9845 87.9019 89.3136 89.4120 270.9359 687.5387 689.5953 691.9503 693.8042 694.7212 695.5544 697.9570 889.8874 891.3937 898.9922 -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 -0.897788 0.491766 0.492066 0.444156 -0.883872 0.468944 -0.767084 0.517483 0.438607 0.457332 -0.865754 0.465069 -0.891793 0.447430 0.461298 -0.875497 0.475027 0.433244 -0.855413 0.441775 0.476018 0.731864 -0.427359 -0.366125 -0.411393 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 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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:.0899,1.8528,1.6367;.8179,1.1471,1.7405;.3689,2.5095,.8901;1.3141,-.7848,2.0572;2.4936,-.6485,-.7771;1.9492,-1.4641,-.9512;-1.8547,.6463,.7245;-.7723,1.3559,1.3026;3.3986,-.8612,-1.0151;-2.7529,.8745,.9699;1.8294,-.0148,1.7982;2.1591,-.2228,.8971;.8363,1.3087,-2.0141;1.506,.6846,-1.6895;.0001,.8287,-1.9349;.6922,3.2867,-.3256;.76,2.6083,-1.0569;1.4961,3.8087,-.3367;.8952,-2.7104,-1.0902;.3934,-2.6364,-1.9063;.2464,-2.4877,-.4025;-1.7736,-.6444,.0301;-.7894,-1.4351,.6912;-2.9934,-1.2766,.0368;-1.3239,-.4541,-1.297; 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 817.8905291435 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 2.002e-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 0.016 sec Total time needed 0.026 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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