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:1.2159,1.6427,.768;1.9141,.9175,1.0201;1.2569,1.7614,-.2923;2.7989,-.7372,.4052;.7988,-1.6306,2.6237;.5112,-2.475,2.2697;-.9373,.3381,1.3786;.3237,1.2384,1.0085;.0871,-1.0151,2.3906;-1.5849,.7716,1.9427;2.7386,-.302,1.2671;2.1679,-.8834,1.8205;-1.0605,1.7644,-2.7495;-1.5269,2.6005,-2.8096;-1.5537,1.232,-2.1037;1.363,1.7527,-1.6875;1.6954,.8641,-1.9008;.4818,1.8302,-2.1363;1.8994,-1.0206,-1.4653;.9937,-1.1622,-1.1432;2.0568,-1.6873,-2.1367;-1.6049,-.4178,.2963;-2.1826,.4746,-.632;-.59,-1.1518,-.3597;-2.5609,-1.2631,.7992; 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 821.2081039511 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 1.935e-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:1.2159,1.6427,.768;1.9141,.9175,1.0201;1.2569,1.7614,-.2923;2.7989,-.7372,.4052;.7988,-1.6306,2.6237;.5112,-2.475,2.2697;-.9373,.3381,1.3786;.3237,1.2384,1.0085;.0871,-1.0151,2.3906;-1.5849,.7716,1.9427;2.7386,-.302,1.2671;2.1679,-.8834,1.8205;-1.0605,1.7644,-2.7495;-1.5269,2.6005,-2.8096;-1.5537,1.232,-2.1037;1.363,1.7527,-1.6875;1.6954,.8641,-1.9008;.4818,1.8302,-2.1363;1.8994,-1.0206,-1.4653;.9937,-1.1622,-1.1432;2.0568,-1.6873,-2.1367;-1.6049,-.4178,.2963;-2.1826,.4746,-.632;-.59,-1.1518,-.3597;-2.5609,-1.2631,.7992; -857.98377406 821.20810395 -1679.19187801 -2825.51216750 1146.32028949 -1710.78206574 852.79829167 2.00608055 51.000057470762 51.000057470762 102.000114941523 -54.238851272990 -4.638153893946 -58.877005166937 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 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-530.8261 -530.8209 -530.7787 -530.6831 -192.1030 -35.6152 -34.4370 -34.1380 -32.3262 -31.2562 -31.0468 -30.8650 -30.6104 -30.5314 -30.3125 -17.8086 -17.7322 -17.4205 -17.1717 -16.8536 -16.7447 -16.6996 -16.3936 -15.9082 -15.2104 -15.1074 -14.0679 -13.5493 -13.3098 -13.1465 -12.9021 -12.8021 -12.7339 -12.4894 -12.2695 -12.0517 -11.9606 -11.4014 -11.2827 -11.0793 -10.7486 -10.6750 -10.5438 -10.5147 -10.3493 2.2239 3.1542 3.3216 3.9202 4.8596 5.4549 6.0108 6.2994 6.6130 6.9338 7.7233 8.0632 8.4675 8.8647 9.1524 9.5308 10.0594 10.9331 11.9667 12.8268 13.7196 15.1623 20.3996 20.9294 22.3450 22.5382 22.7454 23.2133 24.0545 24.2443 24.4481 24.7406 25.2557 25.4909 25.7436 26.1579 26.4719 26.7114 26.9592 27.2164 27.7647 28.3344 28.8852 29.2282 29.6028 29.9908 30.6974 31.0636 31.6500 31.7769 31.7954 32.1405 32.4342 32.7800 33.1256 33.2576 33.7471 34.1009 34.3270 34.8157 35.2567 35.4593 35.4897 36.2097 36.5049 36.7157 37.0583 37.7044 38.0309 38.6011 39.4119 40.6147 41.2389 41.9720 45.4812 45.9230 46.2002 46.4572 46.9054 47.1353 47.4801 47.5843 47.6618 47.7810 47.8741 47.9377 48.0099 48.1553 48.3021 48.4114 48.6335 48.6556 48.8840 49.0581 49.2070 49.6342 49.7334 50.0979 50.7833 51.4398 51.6731 52.2951 52.6508 53.0798 53.4621 54.3819 55.6421 56.5001 61.4823 65.3873 66.6014 67.1556 67.7023 67.9066 68.3546 68.6063 68.8556 70.1994 71.7520 72.4844 72.7178 73.9686 74.2928 74.6052 75.7464 77.3765 78.9753 83.3822 87.6251 88.8372 89.3569 270.7889 688.1823 689.9294 690.8265 692.6921 693.8145 695.5820 697.9239 890.3155 891.3148 899.2941 -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 -0.894377 0.487477 0.497676 0.446184 -0.851868 0.433067 -0.773452 0.499097 0.462524 0.452104 -0.878569 0.462893 -0.861249 0.432120 0.472206 -0.897582 0.454154 0.471754 -0.873565 0.464783 0.438801 0.726041 -0.400259 -0.412020 -0.357940 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 8.8944 0.5125 0.5023 0.5538 8.8519 0.5669 8.7735 0.5009 0.5375 0.5479 8.8786 0.5371 8.8612 0.5679 0.5278 8.8976 0.5458 0.5282 8.8736 0.5352 0.5612 4.2740 9.4003 9.4120 9.3579 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 -0.8944 0.4875 0.4977 0.4462 -0.8519 0.4331 -0.7735 0.4991 0.4625 0.4521 -0.8786 0.4629 -0.8612 0.4321 0.4722 -0.8976 0.4542 0.4718 -0.8736 0.4648 0.4388 0.7260 -0.4003 -0.4120 -0.3579 1.6877 0.7896 0.7727 0.8095 1.6910 0.7947 1.8731 0.7782 0.7985 0.7751 1.6926 0.8105 1.6838 0.7948 0.7926 1.6754 0.8085 0.8053 1.6773 0.8007 0.7907 3.6147 1.0156 0.9914 1.0559 1.6877 0.7896 0.7727 0.8095 1.6910 0.7947 1.8731 0.7782 0.7985 0.7751 1.6926 0.8105 1.6838 0.7948 0.7926 1.6754 0.8085 0.8053 1.6773 0.8007 0.7907 3.6147 1.0156 0.9914 1.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5385 0.4914 0.5813 0.2512 0.2807 0.7345 0.7939 0.7032 0.1508 0.1892 0.7668 0.7843 0.6582 0.7949 0.6848 0.1736 0.1017 0.7071 0.6301 0.1005 0.6869 0.7893 0.1023 0.8753 0.8446 1.0235 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 17 14 22 15 16 15 17 16 18 18 19 18 20 19 23 21 22 21 23 21 24 -0.010463486 -857.902003431881 15.90624 -15.59131 0.31493 5.07460 -5.05039 0.02420 -1.60752 0.97418 -0.63334 0.70773 1.79892 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:1.2159,1.6422,.7682;1.9143,.9164,1.0195;1.2563,1.7616,-.2918;2.7976,-.7371,.4044;.7986,-1.6301,2.6238;.51,-2.4744,2.2709;-.9371,.3374,1.3799;.3239,1.2385,1.0092;.0875,-1.0137,2.3912;-1.5842,.7716,1.9432;2.7378,-.3028,1.2668;2.1664,-.8842,1.8197;-1.0599,1.7642,-2.7499;-1.527,2.5993,-2.812;-1.5531,1.2322,-2.1041;1.3637,1.7544,-1.6873;1.6957,.8659,-1.9009;.4829,1.8323,-2.1368;1.8991,-1.0213,-1.4647;.9919,-1.1602,-1.147;2.057,-1.6874,-2.1362;-1.6041,-.4194,.297;-2.1814,.4735,-.6309;-.5892,-1.1534,-.3589;-2.5609,-1.2637,.8002; 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 821.2078105293 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 1.937e-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:1.2159,1.6422,.7682;1.9143,.9164,1.0195;1.2563,1.7616,-.2918;2.7976,-.7371,.4044;.7986,-1.6301,2.6238;.51,-2.4744,2.2709;-.9371,.3374,1.3799;.3239,1.2385,1.0092;.0875,-1.0137,2.3912;-1.5842,.7716,1.9432;2.7378,-.3028,1.2668;2.1664,-.8842,1.8197;-1.0599,1.7642,-2.7499;-1.527,2.5993,-2.812;-1.5531,1.2322,-2.1041;1.3637,1.7544,-1.6873;1.6957,.8659,-1.9009;.4829,1.8323,-2.1368;1.8991,-1.0213,-1.4647;.9919,-1.1602,-1.147;2.057,-1.6874,-2.1362;-1.6041,-.4194,.297;-2.1814,.4735,-.6309;-.5892,-1.1534,-.3589;-2.5609,-1.2637,.8002; -857.98376695 821.20781053 -1679.19157748 -2825.50921317 1146.31763569 -1710.78408182 852.80031486 2.00607815 51.000055200101 51.000055200101 102.000110400202 -54.239193217524 -4.638171315691 -58.877364533215 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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45.9186 46.1942 46.4599 46.9010 47.1336 47.4813 47.5804 47.6608 47.7782 47.8741 47.9365 48.0091 48.1553 48.2982 48.4138 48.6358 48.6528 48.8827 49.0540 49.2029 49.6347 49.7360 50.0985 50.7821 51.4477 51.6732 52.2966 52.6512 53.0746 53.4640 54.3835 55.6443 56.4963 61.4625 65.3964 66.6175 67.1549 67.6929 67.9157 68.3525 68.6095 68.8606 70.1941 71.7594 72.4948 72.7227 73.9846 74.3072 74.5958 75.7349 77.3780 78.9687 83.3733 87.6280 88.8335 89.3519 270.7813 688.1828 689.9339 690.8254 692.6988 693.8233 695.5728 697.9232 890.3151 891.3122 899.2943 -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 -0.894366 0.487465 0.497655 0.446289 -0.851952 0.433137 -0.773786 0.499037 0.462562 0.452101 -0.878677 0.462955 -0.861267 0.432182 0.472124 -0.897320 0.453988 0.471740 -0.873597 0.464825 0.438769 0.726328 -0.400236 -0.411899 -0.358055 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 8.8944 0.5125 0.5023 0.5537 8.8520 0.5669 8.7738 0.5010 0.5374 0.5479 8.8787 0.5370 8.8613 0.5678 0.5279 8.8973 0.5460 0.5283 8.8736 0.5352 0.5612 4.2737 9.4002 9.4119 9.3581 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 -0.8944 0.4875 0.4977 0.4463 -0.8520 0.4331 -0.7738 0.4990 0.4626 0.4521 -0.8787 0.4630 -0.8613 0.4322 0.4721 -0.8973 0.4540 0.4717 -0.8736 0.4648 0.4388 0.7263 -0.4002 -0.4119 -0.3581 1.6876 0.7896 0.7727 0.8094 1.6910 0.7947 1.8728 0.7783 0.7985 0.7751 1.6926 0.8104 1.6837 0.7948 0.7926 1.6757 0.8086 0.8053 1.6772 0.8006 0.7907 3.6143 1.0156 0.9917 1.0557 1.6876 0.7896 0.7727 0.8094 1.6910 0.7947 1.8728 0.7783 0.7985 0.7751 1.6926 0.8104 1.6837 0.7948 0.7926 1.6757 0.8086 0.8053 1.6772 0.8006 0.7907 3.6143 1.0156 0.9917 1.0557 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5380 0.4916 0.5814 0.2516 0.2805 0.7343 0.7938 0.7029 0.1511 0.1892 0.7668 0.7836 0.6579 0.7949 0.6851 0.1734 0.1015 0.7074 0.6303 0.1002 0.6869 0.7893 0.1023 0.8755 0.8448 1.0233 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 17 14 22 15 16 15 17 16 18 18 19 18 20 19 23 21 22 21 23 21 24 -0.010463615 -857.902005873161 15.89887 -15.58620 0.31267 5.08796 -5.05893 0.02902 -1.62015 0.97867 -0.64148 0.71421 1.81538 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:1.2161,1.6406,.7695;1.914,.9127,1.0197;1.2577,1.7635,-.2896;2.7912,-.7389,.4011;.798,-1.6279,2.6247;.5077,-2.4723,2.2743;-.9361,.3346,1.3839;.324,1.2382,1.0096;.0878,-1.01,2.3927;-1.5821,.7708,1.9457;2.7348,-.3055,1.2645;2.1626,-.8859,1.8181;-1.0583,1.7631,-2.7521;-1.5283,2.5956,-2.82;-1.551,1.2321,-2.1062;1.3653,1.761,-1.6866;1.6986,.8742,-1.9033;.4851,1.8384,-2.1368;1.8957,-1.0184,-1.4691;.9911,-1.1617,-1.1486;2.0572,-1.6885,-2.1353;-1.6025,-.4227,.2991;-2.1784,.4714,-.6281;-.5878,-1.1568,-.3562;-2.5611,-1.2654,.8025; 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 821.1882532953 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 1.941e-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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45.9165 46.1822 46.4665 46.8921 47.1299 47.4791 47.5778 47.6592 47.7804 47.8713 47.9318 48.0096 48.1549 48.2933 48.4158 48.6394 48.6499 48.8855 49.0515 49.1956 49.6371 49.7385 50.1036 50.7831 51.4650 51.6786 52.2912 52.6468 53.0818 53.4678 54.3797 55.6526 56.4872 61.4146 65.4229 66.6494 67.1542 67.6780 67.9307 68.3486 68.6034 68.8770 70.1874 71.7675 72.5146 72.7275 73.9995 74.3331 74.5736 75.7081 77.3777 78.9547 83.3499 87.6399 88.8336 89.3428 270.7665 688.1827 689.9406 690.8085 692.7166 693.8341 695.5540 697.9178 890.3200 891.3115 899.3010 -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 -0.894464 0.487531 0.497710 0.446124 -0.852315 0.433244 -0.774684 0.498981 0.462811 0.452066 -0.878741 0.463118 -0.861226 0.432260 0.471919 -0.897047 0.454166 0.471695 -0.873728 0.464891 0.438699 0.726977 -0.400114 -0.411558 -0.358315 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 8.8945 0.5125 0.5023 0.5539 8.8523 0.5668 8.7747 0.5010 0.5372 0.5479 8.8787 0.5369 8.8612 0.5677 0.5281 8.8970 0.5458 0.5283 8.8737 0.5351 0.5613 4.2730 9.4001 9.4116 9.3583 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 -0.8945 0.4875 0.4977 0.4461 -0.8523 0.4332 -0.7747 0.4990 0.4628 0.4521 -0.8787 0.4631 -0.8612 0.4323 0.4719 -0.8970 0.4542 0.4717 -0.8737 0.4649 0.4387 0.7270 -0.4001 -0.4116 -0.3583 1.6874 0.7894 0.7728 0.8098 1.6910 0.7946 1.8720 0.7785 0.7985 0.7751 1.6926 0.8104 1.6835 0.7947 0.7928 1.6761 0.8082 0.8053 1.6768 0.8005 0.7908 3.6136 1.0157 0.9923 1.0554 1.6874 0.7894 0.7728 0.8098 1.6910 0.7946 1.8720 0.7785 0.7985 0.7751 1.6926 0.8104 1.6835 0.7947 0.7928 1.6761 0.8082 0.8053 1.6768 0.8005 0.7908 3.6136 1.0157 0.9923 1.0554 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5368 0.4924 0.5817 0.2527 0.2797 0.7340 0.7937 0.7019 0.1519 0.1892 0.7669 0.7818 0.6570 0.7948 0.6858 0.1728 0.1010 0.7082 0.6310 0.6871 0.7894 0.1021 0.8763 0.8456 1.0230 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 17 14 22 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010462685 -857.902012480390 15.88777 -15.57381 0.31395 5.10949 -5.07984 0.02966 -1.64248 0.99441 -0.64808 0.72073 1.83195 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:1.2165,1.64,.7701;1.9143,.911,1.0193;1.2574,1.7641,-.2884;2.7882,-.7405,.3992;.7978,-1.6266,2.6255;.5071,-2.4716,2.2766;-.9354,.3332,1.3857;.3245,1.2379,1.0107;.0874,-1.0089,2.3932;-1.5815,.7699,1.9474;2.7331,-.307,1.2626;2.1611,-.887,1.8172;-1.0574,1.7625,-2.7536;-1.5296,2.5936,-2.8241;-1.5495,1.2312,-2.1075;1.366,1.7637,-1.6863;1.6997,.8774,-1.9042;.486,1.8408,-2.1364;1.8961,-1.0184,-1.469;.9898,-1.1593,-1.1514;2.0578,-1.6883,-2.1354;-1.6022,-.4233,.3002;-2.1771,.4711,-.6271;-.5874,-1.1576,-.3541;-2.5611,-1.266,.8032; 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 821.1853779552 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 1.942e-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:1.2165,1.64,.7701;1.9143,.911,1.0193;1.2574,1.7641,-.2884;2.7882,-.7405,.3992;.7978,-1.6266,2.6255;.5071,-2.4716,2.2766;-.9354,.3332,1.3857;.3245,1.2379,1.0107;.0874,-1.0089,2.3932;-1.5815,.7699,1.9474;2.7331,-.307,1.2626;2.1611,-.887,1.8172;-1.0574,1.7625,-2.7536;-1.5296,2.5936,-2.8241;-1.5495,1.2312,-2.1075;1.366,1.7637,-1.6863;1.6997,.8774,-1.9042;.486,1.8408,-2.1364;1.8961,-1.0184,-1.469;.9898,-1.1593,-1.1514;2.0578,-1.6883,-2.1354;-1.6022,-.4233,.3002;-2.1771,.4711,-.6271;-.5874,-1.1576,-.3541;-2.5611,-1.266,.8032; -857.98377843 821.18537796 -1679.16915638 -2825.47008800 1146.30093161 -1710.78713929 852.80336086 2.00607457 51.000054333620 51.000054333620 102.000108667239 -54.239621530150 -4.638188972512 -58.877810502662 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 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45.9186 46.1826 46.4666 46.8921 47.1308 47.4816 47.5767 47.6600 47.7802 47.8719 47.9318 48.0106 48.1567 48.2925 48.4199 48.6415 48.6527 48.8900 49.0550 49.1947 49.6411 49.7382 50.1060 50.7791 51.4707 51.6812 52.2877 52.6469 53.0782 53.4693 54.3766 55.6582 56.4835 61.4095 65.4321 66.6591 67.1584 67.6720 67.9418 68.3398 68.5888 68.8689 70.1848 71.7602 72.5169 72.7236 74.0078 74.3158 74.5554 75.6863 77.3723 78.9517 83.3464 87.6467 88.8386 89.3446 270.7669 688.1810 689.9404 690.7962 692.7250 693.8417 695.5458 697.9169 890.3225 891.3129 899.3057 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 -0.894436 0.487604 0.497685 0.446296 -0.852465 0.433239 -0.774769 0.498931 0.462945 0.452005 -0.878976 0.463195 -0.861235 0.432320 0.471829 -0.896755 0.453972 0.471629 -0.873725 0.464887 0.438703 0.726924 -0.400062 -0.411452 -0.358288 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 8.8944 0.5124 0.5023 0.5537 8.8525 0.5668 8.7748 0.5011 0.5371 0.5480 8.8790 0.5368 8.8612 0.5677 0.5282 8.8968 0.5460 0.5284 8.8737 0.5351 0.5613 4.2731 9.4001 9.4115 9.3583 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 -0.8944 0.4876 0.4977 0.4463 -0.8525 0.4332 -0.7748 0.4989 0.4629 0.4520 -0.8790 0.4632 -0.8612 0.4323 0.4718 -0.8968 0.4540 0.4716 -0.8737 0.4649 0.4387 0.7269 -0.4001 -0.4115 -0.3583 1.6874 0.7892 0.7729 0.8097 1.6909 0.7946 1.8719 0.7786 0.7985 0.7752 1.6925 0.8103 1.6834 0.7947 0.7929 1.6763 0.8083 0.8054 1.6768 0.8005 0.7908 3.6137 1.0158 0.9924 1.0555 1.6874 0.7892 0.7729 0.8097 1.6909 0.7946 1.8719 0.7786 0.7985 0.7752 1.6925 0.8103 1.6834 0.7947 0.7929 1.6763 0.8083 0.8054 1.6768 0.8005 0.7908 3.6137 1.0158 0.9924 1.0555 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5361 0.4929 0.5819 0.2532 0.2793 0.7335 0.7937 0.7015 0.1522 0.1891 0.7669 0.7814 0.6566 0.7948 0.6861 0.1726 0.1007 0.7088 0.6312 0.6871 0.7894 0.1021 0.8766 0.8457 1.0230 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 17 14 22 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010462682 -857.902017143445 15.88056 -15.57070 0.30987 5.11538 -5.08361 0.03177 -1.65609 1.00269 -0.65340 0.72385 1.83988 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:1.2182,1.6387,.7723;1.9152,.906,1.0179;1.2574,1.7664,-.2845;2.7807,-.7443,.3941;.7969,-1.6239,2.6293;.5063,-2.4704,2.2833;-.9342,.3311,1.3897;.3259,1.2371,1.0136;.0867,-1.0071,2.3929;-1.5813,.7673,1.952;2.7286,-.3113,1.258;2.1565,-.8904,1.8142;-1.0558,1.759,-2.7575;-1.5326,2.5876,-2.8344;-1.5474,1.2284,-2.1102;1.3668,1.7705,-1.6851;1.7036,.886,-1.9059;.4872,1.8453,-2.1359;1.8976,-1.017,-1.4705;.9892,-1.155,-1.1553;2.0594,-1.6877,-2.1367;-1.6016,-.4229,.303;-2.1752,.4724,-.6239;-.5864,-1.1569,-.3507;-2.5601,-1.2668,.8041; 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 821.1749617509 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 1.942e-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 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:1.2182,1.6387,.7723;1.9152,.906,1.0179;1.2574,1.7664,-.2845;2.7807,-.7443,.3941;.7969,-1.6239,2.6293;.5063,-2.4704,2.2833;-.9342,.3311,1.3897;.3259,1.2371,1.0136;.0867,-1.0071,2.3929;-1.5813,.7673,1.952;2.7286,-.3113,1.258;2.1565,-.8904,1.8142;-1.0558,1.759,-2.7575;-1.5326,2.5876,-2.8344;-1.5474,1.2284,-2.1102;1.3668,1.7705,-1.6851;1.7036,.886,-1.9059;.4872,1.8453,-2.1359;1.8976,-1.017,-1.4705;.9892,-1.155,-1.1553;2.0594,-1.6877,-2.1367;-1.6016,-.4229,.303;-2.1752,.4724,-.6239;-.5864,-1.1569,-.3507;-2.5601,-1.2668,.8041; -857.98383838 821.17496175 -1679.15880013 -2825.45405517 1146.29525503 -1710.78183054 852.79799216 2.00608098 51.000060532454 51.000060532454 102.000121064908 -54.238844116638 -4.638152402326 -58.876996518963 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 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45.9235 46.1887 46.4672 46.8928 47.1306 47.4855 47.5785 47.6617 47.7829 47.8722 47.9311 48.0147 48.1593 48.2961 48.4238 48.6431 48.6574 48.8982 49.0638 49.1946 49.6458 49.7386 50.1116 50.7737 51.4836 51.6898 52.2744 52.6459 53.0745 53.4757 54.3692 55.6765 56.4798 61.4184 65.4495 66.6772 67.1641 67.6662 67.9634 68.3231 68.5553 68.8505 70.1854 71.7398 72.5172 72.7116 74.0079 74.2697 74.5167 75.6452 77.3668 78.9400 83.3503 87.6582 88.8503 89.3546 270.7738 688.1781 689.9438 690.7686 692.7463 693.8599 695.5310 697.9156 890.3262 891.3202 899.3185 -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 -0.894304 0.487737 0.497626 0.446641 -0.852597 0.433125 -0.774619 0.498920 0.463215 0.451973 -0.879398 0.463260 -0.861133 0.432323 0.471635 -0.896296 0.453592 0.471461 -0.873647 0.464785 0.438724 0.726443 -0.399938 -0.411452 -0.358075 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 8.8943 0.5123 0.5024 0.5534 8.8526 0.5669 8.7746 0.5011 0.5368 0.5480 8.8794 0.5367 8.8611 0.5677 0.5284 8.8963 0.5464 0.5285 8.8736 0.5352 0.5613 4.2736 9.3999 9.4115 9.3581 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 -0.8943 0.4877 0.4976 0.4466 -0.8526 0.4331 -0.7746 0.4989 0.4632 0.4520 -0.8794 0.4633 -0.8611 0.4323 0.4716 -0.8963 0.4536 0.4715 -0.8736 0.4648 0.4387 0.7264 -0.3999 -0.4115 -0.3581 1.6877 0.7888 0.7732 0.8098 1.6911 0.7947 1.8723 0.7786 0.7984 0.7752 1.6922 0.8104 1.6833 0.7947 0.7929 1.6766 0.8083 0.8055 1.6769 0.8005 0.7908 3.6143 1.0160 0.9923 1.0558 1.6877 0.7888 0.7732 0.8098 1.6911 0.7947 1.8723 0.7786 0.7984 0.7752 1.6922 0.8104 1.6833 0.7947 0.7929 1.6766 0.8083 0.8055 1.6769 0.8005 0.7908 3.6143 1.0160 0.9923 1.0558 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5344 0.4945 0.5821 0.2546 0.2780 0.7324 0.7938 0.7005 0.1531 0.1888 0.7670 0.7811 0.6558 0.7948 0.6866 0.1721 0.1002 0.7101 0.6319 0.6873 0.7893 0.1019 0.8772 0.8458 1.0233 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 17 14 22 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010462470 -857.902022485323 15.86603 -15.56204 0.30399 5.11223 -5.08155 0.03069 -1.68454 1.02310 -0.66144 0.72860 1.85195 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:1.219,1.6381,.7742;1.915,.9028,1.0185;1.2582,1.7678,-.2814;2.7754,-.7475,.3904;.7969,-1.6227,2.63;.5046,-2.4701,2.2877;-.9335,.3309,1.3916;.3261,1.2376,1.015;.0857,-1.0064,2.3942;-1.581,.7657,1.9544;2.7263,-.3139,1.2543;2.1553,-.8917,1.8132;-1.0552,1.7555,-2.7598;-1.5337,2.5826,-2.8406;-1.5468,1.2266,-2.1111;1.3667,1.7741,-1.6844;1.7057,.8911,-1.907;.4872,1.8473,-2.1353;1.8983,-1.0158,-1.4715;.9894,-1.1531,-1.1579;2.0607,-1.6867,-2.1373;-1.6006,-.4221,.3042;-2.1744,.4744,-.6214;-.5852,-1.1552,-.3507;-2.5586,-1.267,.8043; 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 821.2396134144 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 1.942e-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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45.9233 46.1881 46.4695 46.8938 47.1326 47.4860 47.5808 47.6642 47.7857 47.8721 47.9326 48.0162 48.1604 48.2996 48.4250 48.6445 48.6614 48.8980 49.0640 49.1926 49.6468 49.7411 50.1170 50.7754 51.4951 51.6920 52.2701 52.6444 53.0761 53.4763 54.3686 55.6779 56.4829 61.4250 65.4513 66.6859 67.1674 67.6666 67.9694 68.3196 68.5513 68.8515 70.1898 71.7407 72.5137 72.7166 74.0116 74.2676 74.5091 75.6352 77.3646 78.9290 83.3535 87.6591 88.8516 89.3562 270.7737 688.1765 689.9476 690.7611 692.7495 693.8682 695.5240 697.9136 890.3260 891.3236 899.3214 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 -0.894232 0.487832 0.497608 0.446903 -0.852739 0.433159 -0.774547 0.498998 0.463274 0.451988 -0.879716 0.463480 -0.861083 0.432278 0.471560 -0.896177 0.453427 0.471324 -0.873577 0.464796 0.438692 0.726366 -0.399951 -0.411585 -0.358079 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 8.8942 0.5122 0.5024 0.5531 8.8527 0.5668 8.7745 0.5010 0.5367 0.5480 8.8797 0.5365 8.8611 0.5677 0.5284 8.8962 0.5466 0.5287 8.8736 0.5352 0.5613 4.2736 9.4000 9.4116 9.3581 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 -0.8942 0.4878 0.4976 0.4469 -0.8527 0.4332 -0.7745 0.4990 0.4633 0.4520 -0.8797 0.4635 -0.8611 0.4323 0.4716 -0.8962 0.4534 0.4713 -0.8736 0.4648 0.4387 0.7264 -0.4000 -0.4116 -0.3581 1.6878 0.7885 0.7735 0.8098 1.6910 0.7946 1.8724 0.7785 0.7984 0.7752 1.6921 0.8102 1.6833 0.7947 0.7930 1.6766 0.8083 0.8056 1.6770 0.8005 0.7908 3.6145 1.0160 0.9921 1.0558 1.6878 0.7885 0.7735 0.8098 1.6910 0.7946 1.8724 0.7785 0.7984 0.7752 1.6921 0.8102 1.6833 0.7947 0.7930 1.6766 0.8083 0.8056 1.6770 0.8005 0.7908 3.6145 1.0160 0.9921 1.0558 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5333 0.4956 0.5822 0.2554 0.2771 0.7315 0.7938 0.7003 0.1531 0.1886 0.7670 0.7812 0.6555 0.7949 0.6868 0.1718 0.1001 0.7108 0.6323 0.6873 0.7894 0.1018 0.8774 0.8457 1.0233 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 17 14 22 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010463292 -857.902024071900 15.85362 -15.55301 0.30060 5.10241 -5.07552 0.02689 -1.69170 1.03388 -0.65781 0.72374 1.83961 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:1.219,1.6381,.7742;1.915,.9028,1.0185;1.2582,1.7678,-.2814;2.7754,-.7475,.3904;.7969,-1.6227,2.63;.5046,-2.4701,2.2877;-.9335,.3309,1.3916;.3261,1.2376,1.015;.0857,-1.0064,2.3942;-1.581,.7657,1.9544;2.7263,-.3139,1.2543;2.1553,-.8917,1.8132;-1.0552,1.7555,-2.7598;-1.5337,2.5826,-2.8406;-1.5468,1.2266,-2.1111;1.3667,1.7741,-1.6844;1.7057,.8911,-1.907;.4872,1.8473,-2.1353;1.8983,-1.0158,-1.4715;.9894,-1.1531,-1.1579;2.0607,-1.6867,-2.1373;-1.6006,-.4221,.3042;-2.1744,.4744,-.6214;-.5852,-1.1552,-.3507;-2.5586,-1.267,.8043; 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 821.2396134144 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 1.942e-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 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