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:1.0828,1.9058,-.9103;1.5021,1.8481,.0296;1.6108,1.3082,-1.5765;2.1943,.7776,1.6138;-.1383,2.0764,2.9714;-.7885,1.446,2.6236;-1.1028,.7316,-.6514;.1409,1.4917,-.8312;-.567,2.9327,2.9334;-1.9226,1.0801,-1.0073;1.9933,1.7002,1.4362;1.2437,1.9122,2.05;-.9778,-2.9564,-2.0104;-1.4974,-2.3841,-1.4301;-1.0609,-3.8345,-1.6342;2.2041,.3274,-2.4792;3.157,.3301,-2.5851;1.9389,-.5878,-2.1637;1.4787,-1.9257,-1.4288;.669,-2.3336,-1.803;1.1981,-1.6641,-.5451;-1.3127,-.2019,.4535;-2.1321,-1.2605,.0487;-.0511,-.682,.8418;-1.92,.442,1.5503; 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 804.6667109251 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 1.925e-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 0.012 sec Total time needed 0.023 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:1.0828,1.9058,-.9103;1.5021,1.8481,.0296;1.6108,1.3082,-1.5765;2.1943,.7776,1.6138;-.1383,2.0764,2.9714;-.7885,1.446,2.6236;-1.1028,.7316,-.6514;.1409,1.4917,-.8312;-.567,2.9327,2.9334;-1.9226,1.0801,-1.0073;1.9933,1.7002,1.4362;1.2437,1.9122,2.05;-.9778,-2.9564,-2.0104;-1.4974,-2.3841,-1.4301;-1.0609,-3.8345,-1.6342;2.2041,.3274,-2.4792;3.157,.3301,-2.5851;1.9389,-.5878,-2.1637;1.4787,-1.9257,-1.4288;.669,-2.3336,-1.803;1.1981,-1.6641,-.5451;-1.3127,-.2019,.4535;-2.1321,-1.2605,.0487;-.0511,-.682,.8418;-1.92,.442,1.5503; -857.97785117 804.66671093 -1662.64456209 -2793.00696814 1130.36240605 -1710.79751976 852.81966859 2.00604839 50.999938160973 50.999938160973 101.999876321946 -54.244935242532 -4.636590935569 -58.881526178101 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 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 -681.5904 -681.4674 -681.4229 -531.7024 -530.9466 -530.8268 -530.8204 -530.5322 -530.4943 -530.3068 -191.9530 -35.4468 -34.2061 -34.1063 -32.2633 -31.0979 -30.8885 -30.6188 -30.5759 -30.2377 -30.0757 -17.7604 -17.6037 -17.4026 -16.8355 -16.7940 -16.7064 -16.4307 -16.1101 -15.7588 -15.0764 -15.0217 -14.1212 -13.4508 -13.2313 -12.8215 -12.8185 -12.6247 -12.4812 -12.2981 -12.1345 -11.8423 -11.7059 -11.3584 -11.1538 -10.8263 -10.7468 -10.5269 -10.2650 -10.2444 -10.1491 2.5328 3.2577 3.6032 3.9312 4.0359 5.1916 6.1525 6.2243 6.4878 7.6096 7.9234 8.4900 8.6652 9.1129 9.4115 9.9535 10.2140 10.9811 12.4214 13.5126 13.9779 15.1330 20.0731 21.1473 22.2425 22.5184 22.9539 23.6158 23.9652 24.2904 24.4711 24.7686 24.9516 25.6019 26.0228 26.2379 26.6632 26.9452 27.1926 27.3511 27.5368 28.1289 28.5608 29.0122 30.1800 30.5890 30.9308 31.4496 31.5654 31.8235 31.9496 32.3178 32.4167 32.4627 32.9613 33.0469 33.4191 33.5678 33.8381 34.1820 34.6818 34.9611 35.3748 35.8536 36.5754 36.7367 37.4096 37.5899 38.2613 39.2622 40.5032 41.6128 42.1716 42.4805 45.0301 46.1105 46.3819 46.6066 47.2158 47.5148 47.5719 47.6567 47.7482 47.8598 48.0121 48.0188 48.0323 48.1252 48.3855 48.5759 48.7323 48.7547 49.0989 49.1452 49.4037 49.4738 49.9906 50.3811 50.7045 51.3126 51.8241 52.0123 52.7699 53.3572 53.4548 54.3877 54.6755 56.7136 61.9978 66.1624 66.4123 66.6755 67.3271 67.8133 68.0368 68.3350 69.1683 70.9812 72.6128 73.3933 73.7466 74.2970 74.4251 75.0892 76.1406 78.5777 79.8010 83.7436 88.3702 89.0147 89.3830 270.8708 688.3520 689.0771 691.9131 692.8313 695.0559 695.9722 698.0428 890.6013 891.1792 899.1434 -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 -0.899735 0.493904 0.494565 0.438210 -0.858778 0.477168 -0.757283 0.513463 0.431434 0.450396 -0.868279 0.475378 -0.850469 0.464631 0.426775 -0.879100 0.434642 0.477776 -0.890895 0.463875 0.440951 0.728900 -0.393134 -0.414256 -0.400138 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 8.8997 0.5061 0.5054 0.5618 8.8588 0.5228 8.7573 0.4865 0.5686 0.5496 8.8683 0.5246 8.8505 0.5354 0.5732 8.8791 0.5654 0.5222 8.8909 0.5361 0.5590 4.2711 9.3931 9.4143 9.4001 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 -0.8997 0.4939 0.4946 0.4382 -0.8588 0.4772 -0.7573 0.5135 0.4314 0.4504 -0.8683 0.4754 -0.8505 0.4646 0.4268 -0.8791 0.4346 0.4778 -0.8909 0.4639 0.4410 0.7289 -0.3931 -0.4143 -0.4001 1.6809 0.7829 0.7817 0.7930 1.6871 0.7870 1.8732 0.7572 0.7952 0.7758 1.6962 0.7990 1.6840 0.7941 0.7987 1.6724 0.7933 0.7972 1.6660 0.8082 0.8110 3.6172 1.0210 0.9871 1.0152 1.6809 0.7829 0.7817 0.7930 1.6871 0.7870 1.8732 0.7572 0.7952 0.7758 1.6962 0.7990 1.6840 0.7941 0.7987 1.6724 0.7933 0.7972 1.6660 0.8082 0.8110 3.6172 1.0210 0.9871 1.0152 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 0.5427 0.5303 0.5377 0.2361 0.2478 0.7849 0.6856 0.7956 0.1675 0.2151 0.7653 0.8550 0.6311 0.7109 0.7997 0.1408 0.7901 0.5987 0.1960 0.6700 0.7479 0.9060 0.8747 0.8827 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009746750 -857.900351472704 12.77798 -12.17854 0.59944 3.67951 -3.17663 0.50287 -6.59569 6.41615 -0.17954 0.80277 2.04048 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:1.0822,1.9047,-.9116;1.5019,1.849,.028;1.6113,1.3073,-1.5769;2.1957,.7774,1.6139;-.1385,2.0747,2.9695;-.7896,1.4448,2.6214;-1.1048,.7315,-.6512;.1408,1.4888,-.8316;-.5662,2.9323,2.9352;-1.9239,1.0813,-1.0078;1.9952,1.7003,1.4351;1.2458,1.9124,2.0494;-.9783,-2.9537,-2.0117;-1.4997,-2.3825,-1.4314;-1.0582,-3.8322,-1.6349;2.2052,.3267,-2.4805;3.1583,.3288,-2.5874;1.9399,-.5875,-2.1627;1.4788,-1.9231,-1.4239;.6694,-2.3313,-1.7992;1.1962,-1.6605,-.5409;-1.3137,-.2034,.4542;-2.1333,-1.2618,.0489;-.0514,-.6838,.8404;-1.9205,.4394,1.5518; 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 804.6566765039 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 1.926e-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:1.0822,1.9047,-.9116;1.5019,1.849,.028;1.6113,1.3073,-1.5769;2.1957,.7774,1.6139;-.1385,2.0747,2.9695;-.7896,1.4448,2.6214;-1.1048,.7315,-.6512;.1408,1.4888,-.8316;-.5662,2.9323,2.9352;-1.9239,1.0813,-1.0078;1.9952,1.7003,1.4351;1.2458,1.9124,2.0494;-.9783,-2.9537,-2.0117;-1.4997,-2.3825,-1.4314;-1.0582,-3.8322,-1.6349;2.2052,.3267,-2.4805;3.1583,.3288,-2.5874;1.9399,-.5875,-2.1627;1.4788,-1.9231,-1.4239;.6694,-2.3313,-1.7992;1.1962,-1.6605,-.5409;-1.3137,-.2034,.4542;-2.1333,-1.2618,.0489;-.0514,-.6838,.8404;-1.9205,.4394,1.5518; -857.97789109 804.65667650 -1662.63456760 -2792.98880912 1130.35424153 -1710.78758288 852.80969179 2.00606020 50.999939668874 50.999939668874 101.999879337747 -54.243701180070 -4.636472121393 -58.880173301463 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 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42.4909 45.0198 46.1030 46.3828 46.6000 47.2089 47.5165 47.5790 47.6588 47.7493 47.8631 48.0063 48.0231 48.0317 48.1268 48.3878 48.5766 48.7353 48.7535 49.0929 49.1413 49.4060 49.4750 49.9961 50.3855 50.7104 51.3057 51.8245 52.0113 52.7715 53.3586 53.4607 54.3890 54.6742 56.7046 61.9553 66.1574 66.3766 66.6721 67.3226 67.8074 68.0209 68.3408 69.1643 70.9698 72.6154 73.3814 73.7418 74.2864 74.4156 75.0657 76.1335 78.5511 79.7857 83.7186 88.3733 89.0038 89.3775 270.8531 688.3559 689.0770 691.9118 692.8249 695.0407 695.9723 698.0434 890.5921 891.1765 899.1371 -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 -0.899653 0.493858 0.494483 0.438115 -0.859062 0.477272 -0.758030 0.513551 0.431389 0.450359 -0.868165 0.475262 -0.850298 0.464623 0.426661 -0.879027 0.434613 0.477726 -0.891153 0.463623 0.441126 0.729878 -0.393169 -0.414081 -0.399898 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 8.8997 0.5061 0.5055 0.5619 8.8591 0.5227 8.7580 0.4864 0.5686 0.5496 8.8682 0.5247 8.8503 0.5354 0.5733 8.8790 0.5654 0.5223 8.8912 0.5364 0.5589 4.2701 9.3932 9.4141 9.3999 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 -0.8997 0.4939 0.4945 0.4381 -0.8591 0.4773 -0.7580 0.5136 0.4314 0.4504 -0.8682 0.4753 -0.8503 0.4646 0.4267 -0.8790 0.4346 0.4777 -0.8912 0.4636 0.4411 0.7299 -0.3932 -0.4141 -0.3999 1.6811 0.7830 0.7818 0.7930 1.6866 0.7869 1.8722 0.7571 0.7953 0.7759 1.6963 0.7990 1.6841 0.7941 0.7988 1.6725 0.7934 0.7972 1.6657 0.8084 0.8110 3.6159 1.0210 0.9876 1.0156 1.6811 0.7830 0.7818 0.7930 1.6866 0.7869 1.8722 0.7571 0.7953 0.7759 1.6963 0.7990 1.6841 0.7941 0.7988 1.6725 0.7934 0.7972 1.6657 0.8084 0.8110 3.6159 1.0210 0.9876 1.0156 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 0.5432 0.5304 0.5373 0.2358 0.2478 0.7850 0.6852 0.7956 0.1672 0.2153 0.7653 0.8537 0.6315 0.7109 0.7997 0.1409 0.7901 0.5988 0.1960 0.6702 0.7473 0.9059 0.8745 0.8828 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009747851 -857.900363649864 12.78615 -12.18598 0.60017 3.69563 -3.18875 0.50688 -6.59524 6.41967 -0.17556 0.80495 2.04603 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:1.081,1.9022,-.9131;1.5037,1.8439,.0244;1.609,1.3079,-1.5817;2.1988,.7786,1.615;-.1387,2.0719,2.9674;-.7905,1.4435,2.6178;-1.1068,.7312,-.6501;.1397,1.4854,-.8316;-.5651,2.9304,2.9384;-1.9246,1.0825,-1.008;1.9975,1.701,1.4338;1.2471,1.9125,2.0469;-.9779,-2.9504,-2.0129;-1.5012,-2.3802,-1.4334;-1.0553,-3.8288,-1.6353;2.2071,.3252,-2.4819;3.16,.3282,-2.5895;1.9433,-.5879,-2.1597;1.4789,-1.9205,-1.4173;.6688,-2.3249,-1.7952;1.1936,-1.6549,-.5359;-1.3157,-.2053,.4552;-2.1353,-1.2635,.0493;-.0531,-.6852,.8401;-1.9217,.4368,1.5532; 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 804.7077587571 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 1.923e-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 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45.0134 46.0995 46.3785 46.5913 47.2021 47.5137 47.5847 47.6578 47.7484 47.8660 47.9981 48.0247 48.0340 48.1278 48.3875 48.5773 48.7367 48.7517 49.0878 49.1327 49.4033 49.4657 50.0054 50.3915 50.7169 51.3018 51.8221 52.0100 52.7777 53.3616 53.4714 54.3873 54.6820 56.7030 61.9192 66.1515 66.3436 66.6742 67.3363 67.8158 68.0258 68.3562 69.1766 70.9625 72.6228 73.3679 73.7492 74.2965 74.4150 75.0516 76.1302 78.5362 79.7801 83.6978 88.3852 89.0006 89.3723 270.8430 688.3654 689.0801 691.9204 692.8163 695.0427 695.9792 698.0369 890.5892 891.1758 899.1390 -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 -0.899602 0.493672 0.494628 0.437981 -0.859429 0.477396 -0.758768 0.513687 0.431375 0.450352 -0.867970 0.475132 -0.850228 0.464604 0.426683 -0.879218 0.434612 0.477518 -0.891337 0.463457 0.441288 0.730564 -0.393084 -0.413820 -0.399492 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 8.8996 0.5063 0.5054 0.5620 8.8594 0.5226 8.7588 0.4863 0.5686 0.5496 8.8680 0.5249 8.8502 0.5354 0.5733 8.8792 0.5654 0.5225 8.8913 0.5365 0.5587 4.2694 9.3931 9.4138 9.3995 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 -0.8996 0.4937 0.4946 0.4380 -0.8594 0.4774 -0.7588 0.5137 0.4314 0.4504 -0.8680 0.4751 -0.8502 0.4646 0.4267 -0.8792 0.4346 0.4775 -0.8913 0.4635 0.4413 0.7306 -0.3931 -0.4138 -0.3995 1.6812 0.7833 0.7819 0.7930 1.6860 0.7869 1.8713 0.7569 0.7953 0.7760 1.6964 0.7991 1.6842 0.7940 0.7988 1.6723 0.7934 0.7974 1.6655 0.8085 0.8111 3.6149 1.0212 0.9881 1.0162 1.6812 0.7833 0.7819 0.7930 1.6860 0.7869 1.8713 0.7569 0.7953 0.7760 1.6964 0.7991 1.6842 0.7940 0.7988 1.6723 0.7934 0.7974 1.6655 0.8085 0.8111 3.6149 1.0212 0.9881 1.0162 -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 0.5436 0.5307 0.5366 0.2356 0.2476 0.7853 0.6848 0.7955 0.1670 0.2157 0.7653 0.8523 0.6318 0.7110 0.7997 0.1408 0.7901 0.5988 0.1962 0.6704 0.7467 0.9061 0.8742 0.8831 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009750859 -857.900372261814 12.80208 -12.20294 0.59914 3.71620 -3.20158 0.51462 -6.60195 6.42482 -0.17714 0.80943 2.05740 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:1.0798,1.9002,-.9147;1.5013,1.847,.0233;1.6106,1.305,-1.5798;2.2014,.7789,1.6137;-.1384,2.07,2.9661;-.7906,1.4426,2.6159;-1.1075,.7306,-.6493;.1386,1.4828,-.8327;-.5643,2.9284,2.94;-1.9245,1.0828,-1.0081;1.9985,1.7008,1.4324;1.2483,1.911,2.0458;-.977,-2.9475,-2.0136;-1.5013,-2.3782,-1.4343;-1.0536,-3.8258,-1.6362;2.2076,.3244,-2.4835;3.1604,.3275,-2.5916;1.9443,-.5881,-2.1594;1.4792,-1.9183,-1.4135;.6701,-2.3239,-1.7919;1.1924,-1.6519,-.5328;-1.3175,-.2059,.4559;-2.137,-1.2638,.0496;-.0551,-.6856,.8413;-1.9232,.4365,1.5535; 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 804.7962078240 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 1.920e-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 0.012 sec Total time needed 0.023 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:1.0798,1.9002,-.9147;1.5013,1.847,.0233;1.6106,1.305,-1.5798;2.2014,.7789,1.6137;-.1384,2.07,2.9661;-.7906,1.4426,2.6159;-1.1075,.7306,-.6493;.1386,1.4828,-.8327;-.5643,2.9284,2.94;-1.9245,1.0828,-1.0081;1.9985,1.7008,1.4324;1.2483,1.911,2.0458;-.977,-2.9475,-2.0136;-1.5013,-2.3782,-1.4343;-1.0536,-3.8258,-1.6362;2.2076,.3244,-2.4835;3.1604,.3275,-2.5916;1.9443,-.5881,-2.1594;1.4792,-1.9183,-1.4135;.6701,-2.3239,-1.7919;1.1924,-1.6519,-.5328;-1.3175,-.2059,.4559;-2.137,-1.2638,.0496;-.0551,-.6856,.8413;-1.9232,.4365,1.5535; -857.97794212 804.79620782 -1662.77414995 -2793.25829923 1130.48414929 -1710.78995769 852.81201557 2.00605752 50.999942201677 50.999942201677 101.999884403354 -54.244023396342 -4.636501239849 -58.880524636191 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 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46.1013 46.3788 46.5908 47.2028 47.5170 47.5850 47.6593 47.7488 47.8665 47.9992 48.0268 48.0336 48.1256 48.3879 48.5770 48.7384 48.7544 49.0895 49.1291 49.4085 49.4696 50.0122 50.3928 50.7246 51.3032 51.8237 52.0139 52.7771 53.3681 53.4756 54.3872 54.6850 56.7058 61.9159 66.1510 66.3362 66.6808 67.3489 67.8266 68.0398 68.3655 69.1879 70.9668 72.6345 73.3810 73.7630 74.3024 74.4265 75.0566 76.1265 78.5135 79.8091 83.6983 88.3965 89.0059 89.3754 270.8497 688.3731 689.0878 691.9245 692.8222 695.0415 695.9825 698.0380 890.5927 891.1803 899.1467 -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 -0.899626 0.493728 0.494407 0.437926 -0.859614 0.477457 -0.758914 0.513830 0.431348 0.450364 -0.868056 0.475101 -0.850135 0.464629 0.426646 -0.879010 0.434578 0.477501 -0.891520 0.463370 0.441377 0.730622 -0.392963 -0.413748 -0.399298 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 8.8996 0.5063 0.5056 0.5621 8.8596 0.5225 8.7589 0.4862 0.5687 0.5496 8.8681 0.5249 8.8501 0.5354 0.5734 8.8790 0.5654 0.5225 8.8915 0.5366 0.5586 4.2694 9.3930 9.4137 9.3993 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 -0.8996 0.4937 0.4944 0.4379 -0.8596 0.4775 -0.7589 0.5138 0.4313 0.4504 -0.8681 0.4751 -0.8501 0.4646 0.4266 -0.8790 0.4346 0.4775 -0.8915 0.4634 0.4414 0.7306 -0.3930 -0.4137 -0.3993 1.6810 0.7834 0.7821 0.7931 1.6857 0.7868 1.8711 0.7567 0.7953 0.7759 1.6963 0.7992 1.6843 0.7940 0.7988 1.6726 0.7934 0.7974 1.6653 0.8086 0.8111 3.6148 1.0214 0.9881 1.0165 1.6810 0.7834 0.7821 0.7931 1.6857 0.7868 1.8711 0.7567 0.7953 0.7759 1.6963 0.7992 1.6843 0.7940 0.7988 1.6726 0.7934 0.7974 1.6653 0.8086 0.8111 3.6148 1.0214 0.9881 1.0165 -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 0.5441 0.5306 0.5361 0.2352 0.2479 0.7854 0.6847 0.7956 0.1668 0.2160 0.7653 0.8518 0.6320 0.7110 0.7997 0.1409 0.7902 0.5989 0.1960 0.6704 0.7464 0.9064 0.8741 0.8833 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009753253 -857.900373365455 12.81815 -12.21771 0.60044 3.72096 -3.20587 0.51509 -6.60483 6.42898 -0.17584 0.81041 2.05990 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:1.0798,1.9002,-.9147;1.5013,1.847,.0233;1.6106,1.305,-1.5798;2.2014,.7789,1.6137;-.1384,2.07,2.9661;-.7906,1.4426,2.6159;-1.1075,.7306,-.6493;.1386,1.4828,-.8327;-.5643,2.9284,2.94;-1.9245,1.0828,-1.0081;1.9985,1.7008,1.4324;1.2483,1.911,2.0458;-.977,-2.9475,-2.0136;-1.5013,-2.3782,-1.4343;-1.0536,-3.8258,-1.6362;2.2076,.3244,-2.4835;3.1604,.3275,-2.5916;1.9443,-.5881,-2.1594;1.4792,-1.9183,-1.4135;.6701,-2.3239,-1.7919;1.1924,-1.6519,-.5328;-1.3175,-.2059,.4559;-2.137,-1.2638,.0496;-.0551,-.6856,.8413;-1.9232,.4365,1.5535; 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 804.7962078240 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 1.920e-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 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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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46.1012 46.3786 46.5905 47.2026 47.5168 47.5847 47.6590 47.7487 47.8666 47.9992 48.0269 48.0337 48.1255 48.3877 48.5767 48.7381 48.7542 49.0895 49.1290 49.4082 49.4697 50.0120 50.3926 50.7244 51.3031 51.8236 52.0138 52.7772 53.3678 53.4755 54.3871 54.6849 56.7059 61.9161 66.1510 66.3363 66.6808 67.3488 67.8266 68.0396 68.3654 69.1882 70.9669 72.6345 73.3808 73.7628 74.3021 74.4262 75.0564 76.1266 78.5132 79.8089 83.6985 88.3966 89.0060 89.3755 270.8501 688.3726 689.0868 691.9244 692.8214 695.0409 695.9822 698.0367 890.5925 891.1800 899.1465 -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 -0.899657 0.493736 0.494411 0.437930 -0.859639 0.477466 -0.758919 0.513839 0.431359 0.450365 -0.868059 0.475104 -0.850138 0.464631 0.426648 -0.878983 0.434569 0.477498 -0.891548 0.463378 0.441389 0.730643 -0.392967 -0.413751 -0.399304 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 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