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:.7181,2.0063,.8454;1.5641,1.5051,1.1471;.7246,2.1501,-.1771;3.0041,1.0059,2.5372;3.0939,-1.7405,1.3594;3.8959,-1.9992,.9021;-1.3155,.6224,1.1323;-.1228,1.4362,1.0483;2.3554,-2.2004,.8895;-1.8526,.5746,1.9249;2.8019,.8298,1.6164;2.9005,-.1567,1.4904;1.1193,-2.8789,-.0123;.6047,-2.1361,-.3623;.4864,-3.3616,.5248;.609,2.2782,-1.6595;-.3378,2.1567,-1.9322;1.0823,1.5621,-2.0907;-1.9234,1.8209,-2.3396;-2.5415,2.5017,-2.0673;-2.204,1.0211,-1.8653;-1.5386,-.5041,.221;-.3818,-.6038,-.5922;-1.7485,-1.6761,.9232;-2.6382,-.2481,-.6206; 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 792.9519353804 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 1.954e-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:.7181,2.0063,.8454;1.5641,1.5051,1.1471;.7246,2.1501,-.1771;3.0041,1.0059,2.5372;3.0939,-1.7405,1.3594;3.8959,-1.9992,.9021;-1.3155,.6224,1.1323;-.1228,1.4362,1.0483;2.3554,-2.2004,.8895;-1.8526,.5746,1.9249;2.8019,.8298,1.6164;2.9005,-.1567,1.4904;1.1193,-2.8789,-.0123;.6047,-2.1361,-.3623;.4864,-3.3616,.5248;.609,2.2782,-1.6595;-.3378,2.1567,-1.9322;1.0823,1.5621,-2.0907;-1.9234,1.8209,-2.3396;-2.5415,2.5017,-2.0673;-2.204,1.0211,-1.8653;-1.5386,-.5041,.221;-.3818,-.6038,-.5922;-1.7485,-1.6761,.9232;-2.6382,-.2481,-.6206; -857.97594913 792.95193538 -1650.92788451 -2769.95655962 1119.02867511 -1710.81263193 852.83668280 2.00602608 50.999952716726 50.999952716726 101.999905433452 -54.250290828068 -4.637524917820 -58.887815745889 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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-530.6195 -530.5188 -530.4668 -530.3545 -191.7588 -35.2871 -34.0601 -33.8826 -32.1227 -30.9665 -30.8556 -30.5970 -30.4161 -30.1810 -30.0667 -17.8061 -17.4710 -17.2961 -16.8015 -16.6191 -16.5160 -16.4720 -16.2357 -15.6442 -14.9100 -14.7982 -14.0045 -13.4585 -13.2946 -12.8650 -12.5718 -12.5313 -12.2068 -12.1405 -11.8661 -11.6955 -11.5637 -11.1581 -10.9635 -10.7743 -10.6118 -10.3792 -10.3553 -10.2903 -10.0969 2.7802 3.2471 3.7719 3.9949 4.1787 4.4606 6.2358 6.4476 6.6913 7.7447 8.0211 8.5973 8.8020 8.8635 9.6760 9.9281 10.3895 10.8964 12.6724 13.3104 14.1188 15.4220 20.5828 21.2509 22.2464 22.6758 22.9364 23.1775 23.3815 24.4501 24.5389 24.8816 25.1033 25.2814 25.6664 26.3120 26.5794 26.9080 27.1524 27.6340 27.8630 28.0157 28.7562 28.9312 30.3183 30.4718 31.0066 31.2887 31.7855 31.9046 32.2480 32.2989 32.6932 32.8424 32.9437 33.4515 33.6206 33.8501 34.0798 34.4684 34.8322 35.0115 35.4677 35.6440 36.2691 36.4097 37.0384 37.7123 37.9296 38.5366 39.8462 40.9716 41.6614 42.2255 45.1903 45.8262 46.3836 46.7039 46.8727 47.1680 47.6989 47.7416 47.7912 47.9250 47.9537 48.1331 48.1876 48.3164 48.4804 48.6142 48.9186 49.1497 49.2349 49.3193 49.5172 49.6750 49.9307 50.5640 50.9895 51.2139 51.7389 52.4066 52.6377 53.3760 53.6344 53.9502 54.8407 56.9024 62.0037 65.4641 66.1014 67.5001 67.8565 68.3367 68.7868 68.8470 68.9306 71.5282 73.2326 73.9565 74.0652 74.7493 75.4486 75.6914 76.8424 78.7498 79.8614 83.5027 88.3455 89.1607 89.5335 270.8200 687.9340 689.5445 692.0582 693.5864 695.3805 695.9207 698.2433 890.4186 891.5329 899.1907 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 -0.904536 0.498987 0.499240 0.433837 -0.880267 0.426445 -0.761864 0.518360 0.466902 0.450262 -0.886295 0.478446 -0.862724 0.472860 0.439762 -0.868399 0.475701 0.437158 -0.859656 0.430367 0.479776 0.721827 -0.427996 -0.382010 -0.396183 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 8.9045 0.5010 0.5008 0.5662 8.8803 0.5736 8.7619 0.4816 0.5331 0.5497 8.8863 0.5216 8.8627 0.5271 0.5602 8.8684 0.5243 0.5628 8.8597 0.5696 0.5202 4.2782 9.4280 9.3820 9.3962 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 -0.9045 0.4990 0.4992 0.4338 -0.8803 0.4264 -0.7619 0.5184 0.4669 0.4503 -0.8863 0.4784 -0.8627 0.4729 0.4398 -0.8684 0.4757 0.4372 -0.8597 0.4304 0.4798 0.7218 -0.4280 -0.3820 -0.3962 1.6771 0.7775 0.7771 0.7929 1.6583 0.7987 1.8658 0.7518 0.8084 0.7773 1.6597 0.7979 1.6906 0.7919 0.7916 1.6933 0.7991 0.7915 1.6883 0.7958 0.7861 3.6307 0.9746 1.0276 1.0220 1.6771 0.7775 0.7771 0.7929 1.6583 0.7987 1.8658 0.7518 0.8084 0.7773 1.6597 0.7979 1.6906 0.7919 0.7916 1.6933 0.7991 0.7915 1.6883 0.7958 0.7861 3.6307 0.9746 1.0276 1.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5435 0.5392 0.5257 0.2287 0.2352 0.7914 0.7983 0.6373 0.1908 0.2198 0.7654 0.8464 0.1711 0.6057 0.6923 0.7860 0.6284 0.7884 0.1691 0.7965 0.6789 0.1001 0.8249 0.9824 0.8859 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 20 24 21 22 21 23 21 24 -0.009220517 -857.899263205883 15.42262 -14.37316 1.04946 6.69420 -6.12063 0.57358 1.26515 -0.41598 0.84917 1.46678 3.72827 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:.7181,2.0063,.8457;1.5641,1.5051,1.1474;.7246,2.15,-.1767;3.0048,1.0059,2.5369;3.0942,-1.7408,1.359;3.8959,-1.9987,.9007;-1.3158,.6226,1.1323;-.1227,1.436,1.0486;2.3555,-2.2009,.8895;-1.8531,.5751,1.9247;2.8019,.8294,1.6162;2.8989,-.1573,1.4911;1.1191,-2.8792,-.0124;.6049,-2.1361,-.3624;.4862,-3.3611,.5254;.6087,2.2786,-1.659;-.3376,2.156,-1.9327;1.0836,1.5639,-2.0908;-1.9231,1.8204,-2.3393;-2.542,2.5014,-2.0693;-2.2045,1.0211,-1.8647;-1.5385,-.5041,.2213;-.3816,-.6037,-.5918;-1.7482,-1.676,.9237;-2.638,-.2486,-.6206; 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 792.9579909765 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 1.953e-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:.7181,2.0063,.8457;1.5641,1.5051,1.1474;.7246,2.15,-.1767;3.0048,1.0059,2.5369;3.0942,-1.7408,1.359;3.8959,-1.9987,.9007;-1.3158,.6226,1.1323;-.1227,1.436,1.0486;2.3555,-2.2009,.8895;-1.8531,.5751,1.9247;2.8019,.8294,1.6162;2.8989,-.1573,1.4911;1.1191,-2.8792,-.0124;.6049,-2.1361,-.3624;.4862,-3.3611,.5254;.6087,2.2786,-1.659;-.3376,2.156,-1.9327;1.0836,1.5639,-2.0908;-1.9231,1.8204,-2.3393;-2.542,2.5014,-2.0693;-2.2045,1.0211,-1.8647;-1.5385,-.5041,.2213;-.3816,-.6037,-.5918;-1.7482,-1.676,.9237;-2.638,-.2486,-.6206; -857.97594170 792.95799098 -1650.93393267 -2769.97032435 1119.03639168 -1710.81266482 852.83672313 2.00602603 50.999952250191 50.999952250191 101.999904500382 -54.250317087968 -4.637528883699 -58.887845971667 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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45.8265 46.3848 46.7048 46.8734 47.1686 47.7004 47.7416 47.7915 47.9242 47.9546 48.1324 48.1888 48.3166 48.4798 48.6153 48.9208 49.1512 49.2357 49.3201 49.5162 49.6765 49.9317 50.5637 50.9923 51.2140 51.7404 52.4087 52.6380 53.3762 53.6351 53.9520 54.8406 56.9037 62.0046 65.4660 66.1025 67.5012 67.8608 68.3464 68.7884 68.8494 68.9275 71.5287 73.2342 73.9572 74.0655 74.7527 75.4526 75.6953 76.8347 78.7527 79.8630 83.5032 88.3468 89.1614 89.5352 270.8208 687.9344 689.5460 692.0596 693.5871 695.3823 695.9215 698.2466 890.4198 891.5332 899.1918 -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 -0.904525 0.498957 0.499258 0.433829 -0.880264 0.426471 -0.761856 0.518365 0.466871 0.450250 -0.886278 0.478444 -0.862711 0.472843 0.439760 -0.868439 0.475779 0.437123 -0.859704 0.430368 0.479797 0.721836 -0.427992 -0.382010 -0.396174 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 8.9045 0.5010 0.5007 0.5662 8.8803 0.5735 8.7619 0.4816 0.5331 0.5497 8.8863 0.5216 8.8627 0.5272 0.5602 8.8684 0.5242 0.5629 8.8597 0.5696 0.5202 4.2782 9.4280 9.3820 9.3962 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 -0.9045 0.4990 0.4993 0.4338 -0.8803 0.4265 -0.7619 0.5184 0.4669 0.4503 -0.8863 0.4784 -0.8627 0.4728 0.4398 -0.8684 0.4758 0.4371 -0.8597 0.4304 0.4798 0.7218 -0.4280 -0.3820 -0.3962 1.6771 0.7775 0.7771 0.7929 1.6583 0.7987 1.8658 0.7518 0.8084 0.7773 1.6598 0.7979 1.6907 0.7919 0.7916 1.6932 0.7990 0.7915 1.6882 0.7958 0.7861 3.6307 0.9746 1.0276 1.0221 1.6771 0.7775 0.7771 0.7929 1.6583 0.7987 1.8658 0.7518 0.8084 0.7773 1.6598 0.7979 1.6907 0.7919 0.7916 1.6932 0.7990 0.7915 1.6882 0.7958 0.7861 3.6307 0.9746 1.0276 1.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5435 0.5392 0.5257 0.2287 0.2351 0.7914 0.7983 0.6373 0.1908 0.2198 0.7654 0.8464 0.1711 0.6057 0.6923 0.7860 0.6283 0.7884 0.1691 0.7965 0.6789 0.1001 0.8249 0.9824 0.8859 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 20 24 21 22 21 23 21 24 -0.009220305 -857.899255648712 15.42076 -14.37227 1.04849 6.69611 -6.12018 0.57593 1.26118 -0.41437 0.84682 1.46565 3.72538 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:.718,2.0063,.8457;1.5639,1.505,1.1475;.7246,2.1501,-.1767;3.0043,1.0054,2.5372;3.0941,-1.7406,1.3589;3.8958,-1.9993,.9012;-1.3158,.6227,1.1323;-.123,1.4363,1.0485;2.3554,-2.2006,.8894;-1.8531,.5751,1.9248;2.8018,.8296,1.6164;2.9005,-.1568,1.49;1.1191,-2.879,-.0123;.6046,-2.1362,-.3624;.4862,-3.3614,.5252;.6089,2.2786,-1.6591;-.3377,2.1564,-1.9323;1.0831,1.5634,-2.0907;-1.9231,1.8204,-2.3398;-2.5418,2.5012,-2.0688;-2.2039,1.0208,-1.8651;-1.5385,-.504,.2213;-.3815,-.6036,-.5917;-1.7482,-1.676,.9237;-2.638,-.2485,-.6206; 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 792.9572110293 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 1.953e-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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45.8264 46.3839 46.7042 46.8732 47.1685 47.6993 47.7419 47.7916 47.9251 47.9540 48.1336 48.1879 48.3168 48.4809 48.6145 48.9192 49.1504 49.2351 49.3197 49.5180 49.6755 49.9309 50.5633 50.9902 51.2141 51.7396 52.4074 52.6380 53.3764 53.6347 53.9510 54.8411 56.9028 62.0040 65.4653 66.1020 67.5006 67.8584 68.3403 68.7866 68.8469 68.9303 71.5284 73.2333 73.9563 74.0650 74.7500 75.4492 75.6920 76.8419 78.7517 79.8621 83.5027 88.3463 89.1610 89.5338 270.8200 687.9342 689.5453 692.0581 693.5866 695.3817 695.9208 698.2444 890.4188 891.5334 899.1914 -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 -0.904523 0.498982 0.499253 0.433845 -0.880255 0.426448 -0.761864 0.518367 0.466878 0.450258 -0.886298 0.478443 -0.862713 0.472854 0.439758 -0.868439 0.475756 0.437142 -0.859700 0.430371 0.479782 0.721831 -0.427995 -0.382005 -0.396177 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 8.9045 0.5010 0.5007 0.5662 8.8803 0.5736 8.7619 0.4816 0.5331 0.5497 8.8863 0.5216 8.8627 0.5271 0.5602 8.8684 0.5242 0.5629 8.8597 0.5696 0.5202 4.2782 9.4280 9.3820 9.3962 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 -0.9045 0.4990 0.4993 0.4338 -0.8803 0.4264 -0.7619 0.5184 0.4669 0.4503 -0.8863 0.4784 -0.8627 0.4729 0.4398 -0.8684 0.4758 0.4371 -0.8597 0.4304 0.4798 0.7218 -0.4280 -0.3820 -0.3962 1.6771 0.7775 0.7771 0.7929 1.6583 0.7987 1.8658 0.7518 0.8084 0.7773 1.6597 0.7979 1.6907 0.7919 0.7916 1.6932 0.7991 0.7915 1.6882 0.7958 0.7861 3.6307 0.9746 1.0276 1.0221 1.6771 0.7775 0.7771 0.7929 1.6583 0.7987 1.8658 0.7518 0.8084 0.7773 1.6597 0.7979 1.6907 0.7919 0.7916 1.6932 0.7991 0.7915 1.6882 0.7958 0.7861 3.6307 0.9746 1.0276 1.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5435 0.5392 0.5257 0.2287 0.2351 0.7914 0.7983 0.6373 0.1908 0.2198 0.7654 0.8464 0.1711 0.6057 0.6923 0.7860 0.6283 0.7884 0.1691 0.7965 0.6789 0.1001 0.8249 0.9824 0.8859 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 20 24 21 22 21 23 21 24 -0.009220335 -857.899263736143 15.42133 -14.37190 1.04943 6.69445 -6.12030 0.57415 1.26138 -0.41375 0.84763 1.46609 3.72652 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:.718,2.0064,.8458;1.564,1.505,1.1473;.7243,2.1506,-.1765;3.0047,1.0057,2.5369;3.0941,-1.7409,1.3588;3.8959,-1.9987,.9007;-1.3158,.6227,1.1324;-.1229,1.4363,1.0487;2.3556,-2.2009,.8891;-1.8532,.5752,1.9248;2.8018,.8293,1.6162;2.8996,-.1573,1.4906;1.119,-2.8791,-.0123;.6046,-2.1362,-.3623;.486,-3.3613,.5252;.6089,2.2789,-1.659;-.3378,2.1566,-1.9318;1.0831,1.5636,-2.0905;-1.9229,1.82,-2.3401;-2.5415,2.5009,-2.0693;-2.2037,1.0205,-1.8653;-1.5385,-.504,.2214;-.3815,-.6036,-.5916;-1.7481,-1.676,.9238;-2.6381,-.2485,-.6203; 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 792.9541526732 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 1.954e-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 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:.718,2.0064,.8458;1.564,1.505,1.1473;.7243,2.1506,-.1765;3.0047,1.0057,2.5369;3.0941,-1.7409,1.3588;3.8959,-1.9987,.9007;-1.3158,.6227,1.1324;-.1229,1.4363,1.0487;2.3556,-2.2009,.8891;-1.8532,.5752,1.9248;2.8018,.8293,1.6162;2.8996,-.1573,1.4906;1.119,-2.8791,-.0123;.6046,-2.1362,-.3623;.486,-3.3613,.5252;.6089,2.2789,-1.659;-.3378,2.1566,-1.9318;1.0831,1.5636,-2.0905;-1.9229,1.82,-2.3401;-2.5415,2.5009,-2.0693;-2.2037,1.0205,-1.8653;-1.5385,-.504,.2214;-.3815,-.6036,-.5916;-1.7481,-1.676,.9238;-2.6381,-.2485,-.6203; -857.97594140 792.95415267 -1650.93009407 -2769.96158065 1119.03148657 -1710.81249591 852.83655451 2.00602623 50.999952371637 50.999952371637 101.999904743275 -54.250300259166 -4.637523967996 -58.887824227162 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 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45.8267 46.3839 46.7039 46.8728 47.1683 47.6994 47.7419 47.7918 47.9249 47.9538 48.1325 48.1878 48.3169 48.4803 48.6150 48.9190 49.1501 49.2351 49.3193 49.5167 49.6753 49.9303 50.5626 50.9908 51.2141 51.7396 52.4075 52.6375 53.3763 53.6348 53.9510 54.8408 56.9027 62.0041 65.4657 66.1017 67.4998 67.8575 68.3380 68.7878 68.8481 68.9300 71.5285 73.2331 73.9569 74.0656 74.7493 75.4495 75.6917 76.8397 78.7498 79.8608 83.5028 88.3464 89.1610 89.5335 270.8200 687.9342 689.5449 692.0582 693.5869 695.3821 695.9219 698.2437 890.4191 891.5329 899.1913 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 -0.904534 0.498991 0.499248 0.433834 -0.880254 0.426446 -0.761862 0.518371 0.466887 0.450259 -0.886297 0.478444 -0.862714 0.472850 0.439764 -0.868432 0.475734 0.437151 -0.859682 0.430364 0.479785 0.721836 -0.427994 -0.382010 -0.396185 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 8.9045 0.5010 0.5008 0.5662 8.8803 0.5736 8.7619 0.4816 0.5331 0.5497 8.8863 0.5216 8.8627 0.5272 0.5602 8.8684 0.5243 0.5628 8.8597 0.5696 0.5202 4.2782 9.4280 9.3820 9.3962 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 -0.9045 0.4990 0.4992 0.4338 -0.8803 0.4264 -0.7619 0.5184 0.4669 0.4503 -0.8863 0.4784 -0.8627 0.4728 0.4398 -0.8684 0.4757 0.4372 -0.8597 0.4304 0.4798 0.7218 -0.4280 -0.3820 -0.3962 1.6771 0.7775 0.7771 0.7929 1.6583 0.7987 1.8658 0.7518 0.8084 0.7773 1.6597 0.7979 1.6907 0.7919 0.7916 1.6932 0.7991 0.7915 1.6882 0.7958 0.7861 3.6307 0.9746 1.0276 1.0220 1.6771 0.7775 0.7771 0.7929 1.6583 0.7987 1.8658 0.7518 0.8084 0.7773 1.6597 0.7979 1.6907 0.7919 0.7916 1.6932 0.7991 0.7915 1.6882 0.7958 0.7861 3.6307 0.9746 1.0276 1.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5435 0.5392 0.5257 0.2287 0.2351 0.7914 0.7984 0.6373 0.1908 0.2198 0.7654 0.8464 0.1711 0.6057 0.6923 0.7860 0.6283 0.7884 0.1691 0.7965 0.6789 0.1001 0.8249 0.9824 0.8859 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 20 24 21 22 21 23 21 24 -0.009220343 -857.899255328796 15.42081 -14.37194 1.04887 6.69544 -6.11971 0.57573 1.26011 -0.41271 0.84740 1.46618 3.72672 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:.7179,2.0065,.8462;1.5638,1.505,1.1479;.7244,2.1503,-.1762;3.0048,1.0053,2.5368;3.0941,-1.7409,1.3582;3.8957,-1.9989,.8998;-1.316,.623,1.1326;-.1231,1.4365,1.049;2.3553,-2.2009,.889;-1.8536,.5757,1.9249;2.8018,.8293,1.6161;2.8999,-.1572,1.4901;1.1187,-2.8794,-.0123;.6045,-2.1363,-.3623;.4858,-3.3611,.5256;.6087,2.2795,-1.6585;-.3376,2.1563,-1.932;1.0842,1.5653,-2.0906;-1.9225,1.8193,-2.3402;-2.5416,2.5003,-2.0709;-2.2038,1.0201,-1.8652;-1.5384,-.5039,.2218;-.3814,-.6034,-.5912;-1.7479,-1.6759,.9243;-2.6381,-.2488,-.6201; 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 792.9571052928 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 1.954e-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 0.018 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:.7179,2.0065,.8462;1.5638,1.505,1.1479;.7244,2.1503,-.1762;3.0048,1.0053,2.5368;3.0941,-1.7409,1.3582;3.8957,-1.9989,.8998;-1.316,.623,1.1326;-.1231,1.4365,1.049;2.3553,-2.2009,.889;-1.8536,.5757,1.9249;2.8018,.8293,1.6161;2.8999,-.1572,1.4901;1.1187,-2.8794,-.0123;.6045,-2.1363,-.3623;.4858,-3.3611,.5256;.6087,2.2795,-1.6585;-.3376,2.1563,-1.932;1.0842,1.5653,-2.0906;-1.9225,1.8193,-2.3402;-2.5416,2.5003,-2.0709;-2.2038,1.0201,-1.8652;-1.5384,-.5039,.2218;-.3814,-.6034,-.5912;-1.7479,-1.6759,.9243;-2.6381,-.2488,-.6201; -857.97594448 792.95710529 -1650.93304977 -2769.96947314 1119.03642337 -1710.81266201 852.83671753 2.00602604 50.999952131091 50.999952131091 101.999904262182 -54.250304841652 -4.637526382491 -58.887831224143 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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45.8276 46.3847 46.7050 46.8738 47.1692 47.7006 47.7421 47.7923 47.9248 47.9541 48.1332 48.1884 48.3169 48.4807 48.6153 48.9208 49.1515 49.2358 49.3201 49.5175 49.6758 49.9308 50.5628 50.9910 51.2148 51.7407 52.4078 52.6383 53.3769 53.6354 53.9522 54.8407 56.9034 62.0051 65.4671 66.1027 67.4999 67.8588 68.3441 68.7876 68.8480 68.9291 71.5292 73.2340 73.9564 74.0650 74.7503 75.4511 75.6941 76.8399 78.7530 79.8632 83.5034 88.3472 89.1618 89.5342 270.8207 687.9341 689.5448 692.0586 693.5872 695.3832 695.9215 698.2462 890.4197 891.5338 899.1922 -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 -0.904522 0.498982 0.499261 0.433841 -0.880243 0.426449 -0.761856 0.518370 0.466871 0.450254 -0.886310 0.478443 -0.862706 0.472844 0.439763 -0.868455 0.475774 0.437129 -0.859698 0.430368 0.479798 0.721840 -0.427994 -0.382015 -0.396189 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 8.9045 0.5010 0.5007 0.5662 8.8802 0.5736 8.7619 0.4816 0.5331 0.5497 8.8863 0.5216 8.8627 0.5272 0.5602 8.8685 0.5242 0.5629 8.8597 0.5696 0.5202 4.2782 9.4280 9.3820 9.3962 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 -0.9045 0.4990 0.4993 0.4338 -0.8802 0.4264 -0.7619 0.5184 0.4669 0.4503 -0.8863 0.4784 -0.8627 0.4728 0.4398 -0.8685 0.4758 0.4371 -0.8597 0.4304 0.4798 0.7218 -0.4280 -0.3820 -0.3962 1.6772 0.7775 0.7770 0.7929 1.6584 0.7987 1.8658 0.7518 0.8084 0.7773 1.6597 0.7979 1.6907 0.7919 0.7916 1.6932 0.7990 0.7915 1.6882 0.7958 0.7861 3.6307 0.9746 1.0276 1.0220 1.6772 0.7775 0.7770 0.7929 1.6584 0.7987 1.8658 0.7518 0.8084 0.7773 1.6597 0.7979 1.6907 0.7919 0.7916 1.6932 0.7990 0.7915 1.6882 0.7958 0.7861 3.6307 0.9746 1.0276 1.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5435 0.5392 0.5257 0.2287 0.2351 0.7914 0.7984 0.6373 0.1908 0.2198 0.7654 0.8464 0.1711 0.6057 0.6923 0.7860 0.6283 0.7884 0.1691 0.7965 0.6789 0.1001 0.8249 0.9824 0.8859 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 20 24 21 22 21 23 21 24 -0.009219974 -857.899259383796 15.42021 -14.37134 1.04887 6.69554 -6.11940 0.57614 1.25585 -0.41040 0.84545 1.46521 3.72428 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:.7179,2.0065,.8462;1.5638,1.505,1.1479;.7244,2.1503,-.1762;3.0048,1.0053,2.5368;3.0941,-1.7409,1.3582;3.8957,-1.9989,.8998;-1.316,.623,1.1326;-.1231,1.4365,1.049;2.3553,-2.2009,.889;-1.8536,.5757,1.9249;2.8018,.8293,1.6161;2.8999,-.1572,1.4901;1.1187,-2.8794,-.0123;.6045,-2.1363,-.3623;.4858,-3.3611,.5256;.6087,2.2795,-1.6585;-.3376,2.1563,-1.932;1.0842,1.5653,-2.0906;-1.9225,1.8193,-2.3402;-2.5416,2.5003,-2.0709;-2.2038,1.0201,-1.8652;-1.5384,-.5039,.2218;-.3814,-.6034,-.5912;-1.7479,-1.6759,.9243;-2.6381,-.2488,-.6201; 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 792.9571052928 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 1.954e-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 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