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:.8246,1.6538,1.232;1.4203,.8613,1.5552;1.1395,1.9147,.2761;1.5387,-1.0967,2.0362;-.5777,1.7352,-2.7238;-1.1165,1.017,-2.3663;-1.3577,.4546,.8973;-.1111,1.2521,1.1301;-1.1743,2.4812,-2.8087;-2.2163,.7868,1.166;2.1752,-.3647,1.864;2.6231,-.5997,1.0373;.3156,-2.3211,2.2638;-.1922,-2.139,3.0574;-.3383,-2.3171,1.5524;1.5754,2.1251,-1.1199;2.1659,1.3855,-1.3211;.8098,2.0261,-1.7325;2.6028,-.6256,-.9819;1.6639,-.8558,-1.0203;3.0597,-1.2404,-1.5584;-1.4475,-.559,-.1535;-1.9039,-1.7763,.3544;-2.2803,-.1268,-1.1907;-.1423,-.7477,-.665; 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 823.4857591259 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 1.960e-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:.8246,1.6538,1.232;1.4203,.8613,1.5552;1.1395,1.9147,.2761;1.5387,-1.0967,2.0362;-.5777,1.7352,-2.7238;-1.1165,1.017,-2.3663;-1.3577,.4546,.8973;-.1111,1.2521,1.1301;-1.1743,2.4812,-2.8087;-2.2163,.7868,1.166;2.1752,-.3647,1.864;2.6231,-.5997,1.0373;.3156,-2.3211,2.2638;-.1922,-2.139,3.0574;-.3383,-2.3171,1.5524;1.5754,2.1251,-1.1199;2.1659,1.3855,-1.3211;.8098,2.0261,-1.7325;2.6028,-.6256,-.9819;1.6639,-.8558,-1.0203;3.0597,-1.2404,-1.5584;-1.4475,-.559,-.1535;-1.9039,-1.7763,.3544;-2.2803,-.1268,-1.1907;-.1423,-.7477,-.665; -857.98163861 823.48575913 -1681.46739773 -2830.53903950 1149.07164177 -1710.77680735 852.79516875 2.00608173 50.999977196056 50.999977196056 101.999954392113 -54.239044813661 -4.635271456836 -58.874316270496 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 -681.6972 -681.4378 -681.3309 -531.5770 -531.1553 -530.8143 -530.7615 -530.6682 -530.6330 -530.4524 -191.9422 -35.4833 -34.2415 -34.0743 -32.1340 -31.1507 -30.9313 -30.8387 -30.5107 -30.3926 -30.1496 -17.6759 -17.5016 -17.3237 -16.9905 -16.6569 -16.5498 -16.5184 -16.4477 -15.8276 -15.0532 -15.0161 -13.9169 -13.4258 -13.2819 -12.9927 -12.8549 -12.6375 -12.5344 -12.3451 -12.2006 -11.8482 -11.8372 -11.3683 -11.1152 -10.9561 -10.6389 -10.5856 -10.4384 -10.3873 -10.1934 2.3743 3.2740 3.2867 3.9878 4.9827 5.5356 5.6227 6.1997 6.3391 6.8489 7.8215 8.3411 8.6012 8.8762 9.5569 9.8124 10.3455 10.9099 12.5111 13.3943 13.9747 15.3348 20.3938 21.1352 22.6874 22.7469 22.9020 23.2476 24.1858 24.5901 24.6921 24.7242 25.1857 25.8698 25.9315 26.3919 26.8735 27.0541 27.1232 27.2949 27.8813 28.2337 28.9189 29.0342 29.5991 30.3748 30.5153 31.1195 31.2637 31.6495 32.0830 32.1411 32.5450 32.7290 33.2595 33.4779 33.6014 34.3168 34.5436 34.9294 35.1649 35.3866 35.5095 35.7150 36.3120 36.7086 37.1145 37.5550 37.9422 38.3589 40.1788 41.4951 41.6864 42.1005 44.9890 45.8600 46.4062 46.7106 46.8985 47.5121 47.6246 47.6981 47.7410 47.8407 47.9348 48.0215 48.0474 48.1397 48.3442 48.4680 48.7272 49.0467 49.1232 49.2016 49.4565 49.8663 50.2296 50.6630 51.1191 51.2611 51.8416 51.9446 53.2716 53.5072 53.6765 54.7018 55.1706 57.3917 62.0008 65.5454 66.0652 66.1758 66.7585 67.6094 68.2602 68.3371 68.5174 71.3443 72.7516 72.8875 73.0096 73.2964 73.8687 74.4731 74.9350 78.6697 79.0190 83.8349 87.9697 89.1541 89.2858 270.8384 687.9142 689.7249 690.1648 692.2888 694.9749 695.5035 698.1901 890.6577 891.6742 899.3353 -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 -0.893753 0.491214 0.492994 0.466392 -0.853041 0.473970 -0.758748 0.509118 0.430777 0.448147 -0.888380 0.449781 -0.846871 0.431397 0.473625 -0.887001 0.448148 0.468256 -0.864613 0.459907 0.437397 0.718580 -0.388390 -0.395115 -0.423790 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 8.8938 0.5088 0.5070 0.5336 8.8530 0.5260 8.7587 0.4909 0.5692 0.5519 8.8884 0.5502 8.8469 0.5686 0.5264 8.8870 0.5519 0.5317 8.8646 0.5401 0.5626 4.2814 9.3884 9.3951 9.4238 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 -0.8938 0.4912 0.4930 0.4664 -0.8530 0.4740 -0.7587 0.5091 0.4308 0.4481 -0.8884 0.4498 -0.8469 0.4314 0.4736 -0.8870 0.4481 0.4683 -0.8646 0.4599 0.4374 0.7186 -0.3884 -0.3951 -0.4238 1.6935 0.7846 0.7837 0.8073 1.6877 0.7854 1.8696 0.7632 0.7955 0.7776 1.6828 0.8094 1.6982 0.7948 0.7846 1.6834 0.8082 0.8058 1.6815 0.8004 0.7920 3.6360 1.0263 1.0197 0.9723 1.6935 0.7846 0.7837 0.8073 1.6877 0.7854 1.8696 0.7632 0.7955 0.7776 1.6828 0.8094 1.6982 0.7948 0.7846 1.6834 0.8082 0.8058 1.6815 0.8004 0.7920 3.6360 1.0263 1.0197 0.9723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5308 0.5322 0.5565 0.2528 0.2488 0.6554 0.1491 0.7037 0.7963 0.1504 0.2019 0.7675 0.8638 0.7229 0.7958 0.7081 0.7315 0.6527 0.7060 0.7902 0.9228 0.9101 0.8313 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010369776 -857.901366920653 13.86269 -13.73276 0.12993 6.69874 -6.37911 0.31963 2.78328 -2.85572 -0.07244 0.35255 0.89612 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:.825,1.6538,1.2327;1.4173,.8598,1.558;1.1445,1.914,.278;1.5393,-1.0993,2.0356;-.5785,1.7355,-2.7251;-1.1172,1.018,-2.3663;-1.3585,.4564,.896;-.1109,1.2547,1.1268;-1.1741,2.482,-2.8107;-2.2172,.7884,1.165;2.1747,-.3662,1.864;2.6232,-.5997,1.0374;.315,-2.3222,2.2646;-.1928,-2.1394,3.0577;-.3384,-2.3169,1.5533;1.5746,2.126,-1.12;2.1655,1.3869,-1.3218;.8085,2.0266,-1.7319;2.603,-.6256,-.9823;1.6639,-.8549,-1.0222;3.0599,-1.2398,-1.5595;-1.4471,-.5595,-.1525;-1.9024,-1.7766,.3576;-2.2795,-.1302,-1.1915;-.1412,-.7485,-.6625; 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 823.4006739974 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 1.960e-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 0.016 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:.825,1.6538,1.2327;1.4173,.8598,1.558;1.1445,1.914,.278;1.5393,-1.0993,2.0356;-.5785,1.7355,-2.7251;-1.1172,1.018,-2.3663;-1.3585,.4564,.896;-.1109,1.2547,1.1268;-1.1741,2.482,-2.8107;-2.2172,.7884,1.165;2.1747,-.3662,1.864;2.6232,-.5997,1.0374;.315,-2.3222,2.2646;-.1928,-2.1394,3.0577;-.3384,-2.3169,1.5533;1.5746,2.126,-1.12;2.1655,1.3869,-1.3218;.8085,2.0266,-1.7319;2.603,-.6256,-.9823;1.6639,-.8549,-1.0222;3.0599,-1.2398,-1.5595;-1.4471,-.5595,-.1525;-1.9024,-1.7766,.3576;-2.2795,-.1302,-1.1915;-.1412,-.7485,-.6625; -857.98161489 823.40067400 -1681.38228889 -2830.36835773 1148.98606884 -1710.77613190 852.79451701 2.00608247 50.999978165265 50.999978165265 101.999956330531 -54.239027796842 -4.635227756728 -58.874255553570 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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45.8527 46.4064 46.7078 46.8975 47.5131 47.6266 47.6999 47.7402 47.8403 47.9357 48.0213 48.0465 48.1402 48.3433 48.4658 48.7256 49.0377 49.1180 49.1994 49.4527 49.8625 50.2378 50.6653 51.1201 51.2600 51.8353 51.9437 53.2701 53.5060 53.6783 54.7046 55.1633 57.3859 62.0019 65.5508 66.0757 66.1733 66.7564 67.6089 68.2525 68.3300 68.5243 71.3467 72.7487 72.8874 73.0177 73.3070 73.8713 74.4584 74.9284 78.6525 78.9920 83.8326 87.9634 89.1441 89.2892 270.8298 687.9188 689.7333 690.1651 692.2824 694.9706 695.5006 698.1793 890.6566 891.6665 899.3280 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 -0.893564 0.491263 0.492973 0.466449 -0.853036 0.473920 -0.758716 0.509181 0.430826 0.448130 -0.888483 0.449793 -0.846989 0.431330 0.473669 -0.886915 0.448101 0.468194 -0.864659 0.459905 0.437358 0.718917 -0.388487 -0.395305 -0.423854 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 8.8936 0.5087 0.5070 0.5336 8.8530 0.5261 8.7587 0.4908 0.5692 0.5519 8.8885 0.5502 8.8470 0.5687 0.5263 8.8869 0.5519 0.5318 8.8647 0.5401 0.5626 4.2811 9.3885 9.3953 9.4239 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 -0.8936 0.4913 0.4930 0.4664 -0.8530 0.4739 -0.7587 0.5092 0.4308 0.4481 -0.8885 0.4498 -0.8470 0.4313 0.4737 -0.8869 0.4481 0.4682 -0.8647 0.4599 0.4374 0.7189 -0.3885 -0.3953 -0.4239 1.6939 0.7847 0.7837 0.8073 1.6877 0.7855 1.8696 0.7631 0.7955 0.7776 1.6827 0.8094 1.6980 0.7948 0.7847 1.6834 0.8082 0.8059 1.6813 0.8003 0.7920 3.6355 1.0263 1.0194 0.9721 1.6939 0.7847 0.7837 0.8073 1.6877 0.7855 1.8696 0.7631 0.7955 0.7776 1.6827 0.8094 1.6980 0.7948 0.7847 1.6834 0.8082 0.8059 1.6813 0.8003 0.7920 3.6355 1.0263 1.0194 0.9721 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5309 0.5324 0.5566 0.2527 0.2487 0.6553 0.1491 0.7037 0.7963 0.1504 0.2018 0.7675 0.8641 0.7230 0.7959 0.7078 0.7316 0.6528 0.7061 0.7902 0.9224 0.9098 0.8313 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010367074 -857.901366896525 13.85751 -13.72649 0.13102 6.71109 -6.38447 0.32662 2.77073 -2.84567 -0.07495 0.35981 0.91457 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:.8259,1.6538,1.2333;1.4193,.8598,1.556;1.1417,1.9147,.2777;1.5384,-1.1004,2.0363;-.579,1.7361,-2.7255;-1.1181,1.0188,-2.3667;-1.3594,.4586,.8944;-.1101,1.2547,1.1301;-1.1738,2.4827,-2.8128;-2.2183,.7902,1.1635;2.1742,-.3678,1.8639;2.6224,-.6018,1.0374;.3145,-2.3234,2.2655;-.1933,-2.1403,3.0583;-.3389,-2.3173,1.5542;1.5745,2.1267,-1.1199;2.1657,1.3878,-1.3217;.8088,2.0274,-1.7323;2.6032,-.6245,-.9839;1.6643,-.855,-1.0227;3.0602,-1.2388,-1.5607;-1.4465,-.5598,-.1518;-1.901,-1.7764,.3604;-2.2785,-.1334,-1.1927;-.1399,-.7489,-.6601; 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 823.3431699609 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 1.962e-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 0.011 sec Total time needed 0.022 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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44.9792 45.8500 46.4106 46.6997 46.8966 47.5126 47.6280 47.6997 47.7424 47.8403 47.9370 48.0221 48.0472 48.1404 48.3422 48.4626 48.7252 49.0349 49.1160 49.1957 49.4522 49.8600 50.2406 50.6679 51.1226 51.2626 51.8317 51.9412 53.2691 53.5095 53.6714 54.7051 55.1589 57.3820 62.0061 65.5532 66.0837 66.1656 66.7559 67.6099 68.2428 68.3282 68.5238 71.3521 72.7416 72.8898 73.0250 73.3160 73.8707 74.4622 74.9217 78.6437 78.9826 83.8334 87.9596 89.1384 89.2906 270.8287 687.9191 689.7367 690.1660 692.2787 694.9699 695.4963 698.1728 890.6560 891.6607 899.3186 -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 -0.893344 0.491285 0.493018 0.466467 -0.853098 0.473883 -0.758654 0.509140 0.430845 0.448089 -0.888439 0.449703 -0.847102 0.431291 0.473708 -0.886929 0.448175 0.468202 -0.864658 0.459902 0.437314 0.719148 -0.388613 -0.395469 -0.423863 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 8.8933 0.5087 0.5070 0.5335 8.8531 0.5261 8.7587 0.4909 0.5692 0.5519 8.8884 0.5503 8.8471 0.5687 0.5263 8.8869 0.5518 0.5318 8.8647 0.5401 0.5627 4.2809 9.3886 9.3955 9.4239 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 -0.8933 0.4913 0.4930 0.4665 -0.8531 0.4739 -0.7587 0.5091 0.4308 0.4481 -0.8884 0.4497 -0.8471 0.4313 0.4737 -0.8869 0.4482 0.4682 -0.8647 0.4599 0.4373 0.7191 -0.3886 -0.3955 -0.4239 1.6942 0.7847 0.7837 0.8073 1.6875 0.7855 1.8697 0.7633 0.7955 0.7777 1.6827 0.8094 1.6979 0.7948 0.7847 1.6835 0.8081 0.8058 1.6813 0.8003 0.7921 3.6351 1.0262 1.0192 0.9721 1.6942 0.7847 0.7837 0.8073 1.6875 0.7855 1.8697 0.7633 0.7955 0.7777 1.6827 0.8094 1.6979 0.7948 0.7847 1.6835 0.8081 0.8058 1.6813 0.8003 0.7921 3.6351 1.0262 1.0192 0.9721 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5310 0.5323 0.5570 0.2527 0.2487 0.6552 0.1492 0.7038 0.7962 0.1502 0.2015 0.7675 0.8644 0.7232 0.7959 0.7076 0.7315 0.6529 0.7061 0.7903 0.9219 0.9096 0.8313 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010364594 -857.901373664438 13.84787 -13.71840 0.12947 6.71837 -6.38856 0.32981 2.76105 -2.83670 -0.07565 0.36230 0.92089 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:.8264,1.6536,1.2335;1.4193,.8592,1.5561;1.142,1.9147,.278;1.5377,-1.1009,2.0367;-.579,1.7361,-2.7247;-1.1188,1.0188,-2.3671;-1.36,.4602,.8931;-.1098,1.2555,1.1301;-1.1738,2.4827,-2.8144;-2.219,.791,1.1623;2.1739,-.3688,1.8635;2.6216,-.6035,1.0369;.3141,-2.3237,2.2665;-.1934,-2.1413,3.06;-.3398,-2.3181,1.5554;1.5746,2.1269,-1.1195;2.1654,1.3879,-1.3221;.8086,2.0282,-1.7314;2.6036,-.6235,-.9852;1.6648,-.8543,-1.0233;3.0604,-1.2377,-1.5624;-1.4457,-.5596,-.1514;-1.9001,-1.7759,.3617;-2.2776,-.1356,-1.1933;-.1387,-.7484,-.6589; 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 823.3593742205 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 1.964e-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:.8264,1.6536,1.2335;1.4193,.8592,1.5561;1.142,1.9147,.278;1.5377,-1.1009,2.0367;-.579,1.7361,-2.7247;-1.1188,1.0188,-2.3671;-1.36,.4602,.8931;-.1098,1.2555,1.1301;-1.1738,2.4827,-2.8144;-2.219,.791,1.1623;2.1739,-.3688,1.8635;2.6216,-.6035,1.0369;.3141,-2.3237,2.2665;-.1934,-2.1413,3.06;-.3398,-2.3181,1.5554;1.5746,2.1269,-1.1195;2.1654,1.3879,-1.3221;.8086,2.0282,-1.7314;2.6036,-.6235,-.9852;1.6648,-.8543,-1.0233;3.0604,-1.2377,-1.5624;-1.4457,-.5596,-.1514;-1.9001,-1.7759,.3617;-2.2776,-.1356,-1.1933;-.1387,-.7484,-.6589; -857.98161701 823.35937422 -1681.34099123 -2830.29314359 1148.95215236 -1710.77559116 852.79397415 2.00608311 50.999973748530 50.999973748530 101.999947497061 -54.238993537149 -4.635196950493 -58.874190487642 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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45.8582 46.4136 46.6982 46.8987 47.5137 47.6295 47.7014 47.7444 47.8418 47.9399 48.0242 48.0494 48.1422 48.3437 48.4633 48.7273 49.0360 49.1193 49.1957 49.4544 49.8594 50.2404 50.6683 51.1257 51.2654 51.8337 51.9438 53.2706 53.5139 53.6718 54.7067 55.1614 57.3793 62.0166 65.5549 66.0864 66.1642 66.7565 67.6129 68.2407 68.3282 68.5213 71.3590 72.7378 72.8934 73.0231 73.3136 73.8775 74.4692 74.9268 78.6481 78.9785 83.8380 87.9619 89.1463 89.2894 270.8350 687.9177 689.7333 690.1676 692.2800 694.9720 695.4955 698.1705 890.6566 891.6623 899.3174 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 -0.893385 0.491361 0.493075 0.466497 -0.853126 0.473874 -0.758552 0.509167 0.430837 0.448073 -0.888439 0.449667 -0.847106 0.431259 0.473698 -0.886972 0.448220 0.468232 -0.864601 0.459886 0.437277 0.718990 -0.388703 -0.395401 -0.423827 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 8.8934 0.5086 0.5069 0.5335 8.8531 0.5261 8.7586 0.4908 0.5692 0.5519 8.8884 0.5503 8.8471 0.5687 0.5263 8.8870 0.5518 0.5318 8.8646 0.5401 0.5627 4.2810 9.3887 9.3954 9.4238 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 -0.8934 0.4914 0.4931 0.4665 -0.8531 0.4739 -0.7586 0.5092 0.4308 0.4481 -0.8884 0.4497 -0.8471 0.4313 0.4737 -0.8870 0.4482 0.4682 -0.8646 0.4599 0.4373 0.7190 -0.3887 -0.3954 -0.4238 1.6941 0.7846 0.7837 0.8073 1.6874 0.7855 1.8698 0.7633 0.7955 0.7777 1.6827 0.8094 1.6979 0.7949 0.7848 1.6835 0.8081 0.8058 1.6813 0.8003 0.7921 3.6353 1.0261 1.0192 0.9722 1.6941 0.7846 0.7837 0.8073 1.6874 0.7855 1.8698 0.7633 0.7955 0.7777 1.6827 0.8094 1.6979 0.7949 0.7848 1.6835 0.8081 0.8058 1.6813 0.8003 0.7921 3.6353 1.0261 1.0192 0.9722 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5309 0.5323 0.5572 0.2527 0.2488 0.6551 0.1492 0.7038 0.7962 0.1501 0.2014 0.7675 0.8646 0.7232 0.7960 0.7075 0.7314 0.6530 0.7061 0.7903 0.9217 0.9097 0.8313 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010363890 -857.901374580184 13.83860 -13.71171 0.12690 6.71938 -6.38981 0.32957 2.75560 -2.83287 -0.07727 0.36152 0.91890 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:.8264,1.6536,1.2335;1.4193,.8592,1.5561;1.142,1.9147,.278;1.5377,-1.1009,2.0367;-.579,1.7361,-2.7247;-1.1188,1.0188,-2.3671;-1.36,.4602,.8931;-.1098,1.2555,1.1301;-1.1738,2.4827,-2.8144;-2.219,.791,1.1623;2.1739,-.3688,1.8635;2.6216,-.6035,1.0369;.3141,-2.3237,2.2665;-.1934,-2.1413,3.06;-.3398,-2.3181,1.5554;1.5746,2.1269,-1.1195;2.1654,1.3879,-1.3221;.8086,2.0282,-1.7314;2.6036,-.6235,-.9852;1.6648,-.8543,-1.0233;3.0604,-1.2377,-1.5624;-1.4457,-.5596,-.1514;-1.9001,-1.7759,.3617;-2.2776,-.1356,-1.1933;-.1387,-.7484,-.6589; 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 823.3593742205 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 1.964e-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:.8264,1.6536,1.2335;1.4193,.8592,1.5561;1.142,1.9147,.278;1.5377,-1.1009,2.0367;-.579,1.7361,-2.7247;-1.1188,1.0188,-2.3671;-1.36,.4602,.8931;-.1098,1.2555,1.1301;-1.1738,2.4827,-2.8144;-2.219,.791,1.1623;2.1739,-.3688,1.8635;2.6216,-.6035,1.0369;.3141,-2.3237,2.2665;-.1934,-2.1413,3.06;-.3398,-2.3181,1.5554;1.5746,2.1269,-1.1195;2.1654,1.3879,-1.3221;.8086,2.0282,-1.7314;2.6036,-.6235,-.9852;1.6648,-.8543,-1.0233;3.0604,-1.2377,-1.5624;-1.4457,-.5596,-.1514;-1.9001,-1.7759,.3617;-2.2776,-.1356,-1.1933;-.1387,-.7484,-.6589; -857.98161842 823.35937422 -1681.34099264 -2830.29327219 1148.95227955 -1710.77552630 852.79390788 2.00608319 50.999973744030 50.999973744030 101.999947488060 -54.238989399631 -4.635194832669 -58.874184232300 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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45.8581 46.4137 46.6984 46.8989 47.5131 47.6287 47.7006 47.7440 47.8411 47.9391 48.0235 48.0486 48.1415 48.3431 48.4630 48.7267 49.0358 49.1191 49.1957 49.4545 49.8591 50.2398 50.6681 51.1252 51.2650 51.8336 51.9435 53.2701 53.5132 53.6713 54.7063 55.1612 57.3792 62.0167 65.5545 66.0861 66.1639 66.7563 67.6122 68.2405 68.3277 68.5206 71.3591 72.7376 72.8926 73.0226 73.3130 73.8772 74.4685 74.9263 78.6481 78.9786 83.8381 87.9617 89.1461 89.2897 270.8350 687.9164 689.7315 690.1659 692.2803 694.9710 695.4958 698.1726 890.6566 891.6625 899.3175 -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 -0.893320 0.491347 0.493059 0.466512 -0.853138 0.473874 -0.758538 0.509147 0.430840 0.448071 -0.888445 0.449663 -0.847166 0.431282 0.473717 -0.886962 0.448217 0.468230 -0.864620 0.459895 0.437287 0.718977 -0.388691 -0.395406 -0.423832 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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