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:.5803,1.8448,1.2744;.985,1.0847,1.8601;1.2694,2.1499,.5495;1.7006,-.729,1.8797;.9452,-.9825,-3.1328;.0314,-1.2751,-3.2019;-1.1832,.6532,-.1354;-.1928,1.4215,.7662;1.2021,-1.2838,-2.2563;-2.1066,.9171,-.0831;1.4541,-.1075,2.5745;.6695,-.5273,3.0133;-.7792,-1.2651,3.4314;-.6987,-2.1657,3.7495;-1.2474,-1.3283,2.5821;2.1063,2.4658,-.5849;1.5994,2.1658,-1.3994;2.3103,3.3957,-.703;.5616,1.6659,-2.5011;-.2441,1.4945,-1.9979;.7995,.7825,-2.8562;-1.046,-.8154,-.213;-1.5666,-1.2991,-1.4042;.3241,-1.1045,-.1204;-1.7289,-1.428,.8639; 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 810.1489421825 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.011e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5803,1.8448,1.2744;.985,1.0847,1.8601;1.2694,2.1499,.5495;1.7006,-.729,1.8797;.9452,-.9825,-3.1328;.0314,-1.2751,-3.2019;-1.1832,.6532,-.1354;-.1928,1.4215,.7662;1.2021,-1.2838,-2.2563;-2.1066,.9171,-.0831;1.4541,-.1075,2.5745;.6695,-.5273,3.0133;-.7792,-1.2651,3.4314;-.6987,-2.1657,3.7495;-1.2474,-1.3283,2.5821;2.1063,2.4658,-.5849;1.5994,2.1658,-1.3994;2.3103,3.3957,-.703;.5616,1.6659,-2.5011;-.2441,1.4945,-1.9979;.7995,.7825,-2.8562;-1.046,-.8154,-.213;-1.5666,-1.2991,-1.4042;.3241,-1.1045,-.1204;-1.7289,-1.428,.8639; -857.97952042 810.14894218 -1668.12846261 -2803.65051133 1135.52204873 -1710.76481728 852.78529686 2.00609089 51.000043700468 51.000043700468 102.000087400936 -54.236289155126 -4.636336412034 -58.872625567160 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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-530.8269 -530.8040 -530.5914 -530.4129 -192.0640 -35.5302 -34.3216 -34.1270 -32.4074 -31.1660 -30.9954 -30.6749 -30.6197 -30.4303 -30.1454 -17.8288 -17.6490 -17.4823 -16.9638 -16.8987 -16.7156 -16.2663 -16.1345 -15.8839 -15.1696 -15.0764 -14.1921 -13.4451 -13.3350 -13.1158 -12.8490 -12.8179 -12.4495 -12.4235 -12.2167 -11.9119 -11.8502 -11.4170 -11.3253 -11.0394 -10.7341 -10.5652 -10.4847 -10.3117 -10.1948 2.4735 3.1879 3.5815 3.8453 4.1996 5.2915 5.7666 6.0788 6.4775 7.5880 7.8181 8.2644 8.3799 8.8912 9.2742 9.5183 10.0211 10.6624 12.0874 13.2681 13.8657 15.0931 20.1974 21.1436 21.7384 22.9282 23.1867 23.2436 23.4499 23.7480 24.4380 24.8095 25.3545 25.5474 25.6400 26.0463 26.2323 26.5777 27.3403 27.6105 27.9051 28.2836 28.9773 29.1391 30.0132 30.1348 30.2964 30.6667 31.0571 31.6507 31.7772 32.2788 32.5123 32.8024 33.0950 33.1808 33.3982 33.5617 34.2752 34.3834 34.7730 35.0995 35.9323 36.4137 36.9169 37.2808 37.5661 37.7807 39.0646 39.3026 39.5994 40.0461 40.6821 41.8235 45.1987 45.9006 46.2718 46.5109 46.7219 46.8202 47.3396 47.5884 47.6632 47.7420 47.8117 47.8659 48.0932 48.3738 48.3927 48.4539 48.5845 48.7109 48.8511 48.9306 49.0996 49.2729 49.5017 49.8872 50.4200 51.1386 51.4477 52.1600 52.7125 53.0875 53.3425 53.9991 55.4968 56.8735 61.6718 64.9854 66.4363 66.8335 67.1512 67.4724 68.2774 68.5088 68.9700 70.4202 72.2248 72.5238 72.9951 73.9672 74.2359 75.2546 75.6316 78.2380 78.8745 83.6268 88.0601 88.8823 89.1468 270.5586 687.5578 689.2661 691.0536 692.9132 694.9412 695.2440 697.7966 890.5125 891.4316 899.4308 -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 -0.897979 0.500295 0.494275 0.443747 -0.831270 0.444440 -0.770210 0.502722 0.445845 0.449563 -0.867335 0.472349 -0.860372 0.431138 0.471796 -0.877493 0.474901 0.438090 -0.882405 0.441321 0.460400 0.716476 -0.382118 -0.414511 -0.403664 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 8.8980 0.4997 0.5057 0.5563 8.8313 0.5556 8.7702 0.4973 0.5542 0.5504 8.8673 0.5277 8.8604 0.5689 0.5282 8.8775 0.5251 0.5619 8.8824 0.5587 0.5396 4.2835 9.3821 9.4145 9.4037 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 -0.8980 0.5003 0.4943 0.4437 -0.8313 0.4444 -0.7702 0.5027 0.4458 0.4496 -0.8673 0.4723 -0.8604 0.4311 0.4718 -0.8775 0.4749 0.4381 -0.8824 0.4413 0.4604 0.7165 -0.3821 -0.4145 -0.4037 1.6840 0.7747 0.7802 0.7951 1.7178 0.7951 1.8690 0.7727 0.7963 0.7769 1.7051 0.8022 1.6833 0.7956 0.7926 1.6770 0.8007 0.7904 1.6767 0.8076 0.8121 3.6400 1.0267 0.9850 1.0128 1.6840 0.7747 0.7802 0.7951 1.7178 0.7951 1.8690 0.7727 0.7963 0.7769 1.7051 0.8022 1.6833 0.7956 0.7926 1.6770 0.8007 0.7904 1.6767 0.8076 0.8121 3.6400 1.0267 0.9850 1.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5238 0.5224 0.5644 0.2507 0.2554 0.7705 0.7703 0.7635 0.1432 0.2020 0.7684 0.8048 0.6339 0.1681 0.7959 0.6846 0.1017 0.5963 0.7875 0.2024 0.7503 0.6711 0.9673 0.8883 0.8714 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 24 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010046150 -857.901519040701 9.43408 -9.33014 0.10395 10.30857 -9.76334 0.54523 2.47781 -1.83316 0.64466 0.85068 2.16226 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:.5797,1.8453,1.2738;.9852,1.086,1.8602;1.2691,2.1503,.5499;1.7062,-.7249,1.8815;.9471,-.9804,-3.1337;.0341,-1.2752,-3.2035;-1.1861,.6509,-.1332;-.1928,1.4202,.7658;1.2038,-1.2831,-2.2574;-2.1084,.9157,-.0797;1.4565,-.1052,2.5751;.6726,-.5279,3.0119;-.7781,-1.2635,3.4286;-.7022,-2.1616,3.7562;-1.2464,-1.3333,2.5804;2.1099,2.4649,-.5841;1.6021,2.1647,-1.3982;2.3128,3.3951,-.7037;.5638,1.6656,-2.4994;-.2459,1.5015,-2.0012;.7942,.7812,-2.8557;-1.0497,-.8183,-.2139;-1.5682,-1.2991,-1.4065;.3205,-1.1068,-.1196;-1.7343,-1.4317,.861; 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 809.9015997253 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.014e-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 0.027 sec Total time needed 0.038 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:.5797,1.8453,1.2738;.9852,1.086,1.8602;1.2691,2.1503,.5499;1.7062,-.7249,1.8815;.9471,-.9804,-3.1337;.0341,-1.2752,-3.2035;-1.1861,.6509,-.1332;-.1928,1.4202,.7658;1.2038,-1.2831,-2.2574;-2.1084,.9157,-.0797;1.4565,-.1052,2.5751;.6726,-.5279,3.0119;-.7781,-1.2635,3.4286;-.7022,-2.1616,3.7562;-1.2464,-1.3333,2.5804;2.1099,2.4649,-.5841;1.6021,2.1647,-1.3982;2.3128,3.3951,-.7037;.5638,1.6656,-2.4994;-.2459,1.5015,-2.0012;.7942,.7812,-2.8557;-1.0497,-.8183,-.2139;-1.5682,-1.2991,-1.4065;.3205,-1.1068,-.1196;-1.7343,-1.4317,.861; -857.97939282 809.90159973 -1667.88099254 -2803.17106990 1135.29007736 -1710.76801531 852.78862250 2.00608682 51.000049067636 51.000049067636 102.000098135272 -54.236767146580 -4.636268721612 -58.873035868193 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 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45.2103 45.9030 46.2734 46.5135 46.7166 46.8224 47.3373 47.5929 47.6634 47.7415 47.8174 47.8659 48.0888 48.3722 48.3953 48.4496 48.5868 48.7214 48.8469 48.9346 49.1052 49.2739 49.5044 49.8795 50.4324 51.1317 51.4597 52.1506 52.7144 53.0889 53.3496 53.9984 55.4918 56.8870 61.6561 64.9920 66.4550 66.8597 67.1908 67.5010 68.3132 68.5183 68.9711 70.4243 72.2384 72.5103 73.0007 74.0232 74.2301 75.2518 75.6392 78.2309 78.8495 83.6147 88.0886 88.8933 89.1612 270.5709 687.5459 689.2642 691.0662 692.9146 694.9407 695.2554 697.7926 890.5207 891.4448 899.4412 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 -0.897843 0.500299 0.494079 0.443746 -0.831008 0.444438 -0.770574 0.502800 0.445902 0.449256 -0.867166 0.472449 -0.860515 0.431120 0.471888 -0.877372 0.475014 0.437899 -0.882424 0.440985 0.460649 0.716312 -0.381720 -0.414718 -0.403496 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 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0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5238 0.5229 0.5641 0.2506 0.2553 0.7707 0.7704 0.7636 0.1437 0.2022 0.7686 0.8045 0.6341 0.1678 0.7960 0.6847 0.1016 0.5966 0.7877 0.2019 0.7512 0.6705 0.9680 0.8884 0.8718 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 24 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010036370 -857.901545935431 9.45870 -9.35689 0.10181 10.32695 -9.78368 0.54327 2.49007 -1.84095 0.64912 0.85256 2.16704 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:.5773,1.8455,1.2712;.9853,1.089,1.8598;1.2679,2.1494,.55;1.7203,-.7169,1.8873;.9474,-.9743,-3.1371;.0366,-1.2763,-3.2064;-1.1935,.6451,-.1276;-.1938,1.4159,.7644;1.2064,-1.2775,-2.2614;-2.1143,.9115,-.0679;1.4625,-.0986,2.5772;.6777,-.524,3.0088;-.7749,-1.2603,3.423;-.7112,-2.1532,3.7695;-1.243,-1.3406,2.5763;2.1174,2.4624,-.5841;1.6076,2.1628,-1.3974;2.3195,3.3927,-.7065;.5661,1.6668,-2.4977;-.2471,1.5118,-2.004;.7949,.7793,-2.8462;-1.0582,-.8254,-.2166;-1.5719,-1.2987,-1.4132;.3121,-1.1132,-.1195;-1.7456,-1.4432,.8528; 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 809.2782205569 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.017e-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 0.043 sec Total time needed 0.054 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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45.9147 46.2754 46.5131 46.7009 46.8241 47.3360 47.5982 47.6620 47.7364 47.8196 47.8664 48.0774 48.3785 48.3895 48.4477 48.5835 48.7346 48.8325 48.9382 49.1199 49.2728 49.5054 49.8622 50.4655 51.1236 51.4736 52.1362 52.7140 53.0887 53.3681 53.9951 55.4814 56.9105 61.6144 64.9980 66.4777 66.8787 67.2265 67.5412 68.3628 68.5113 68.9709 70.4292 72.2648 72.4948 73.0047 74.1288 74.2109 75.1919 75.6362 78.2130 78.7891 83.5818 88.1352 88.9193 89.1872 270.5800 687.5278 689.2498 691.0921 692.9132 694.9383 695.2809 697.7799 890.5364 891.4669 899.4579 -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 -0.897594 0.500248 0.493652 0.443829 -0.830483 0.444811 -0.771535 0.503002 0.445706 0.448804 -0.866818 0.472846 -0.860957 0.431334 0.472000 -0.877157 0.474574 0.437510 -0.882415 0.440557 0.461003 0.716425 -0.380999 -0.415164 -0.403180 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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0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5240 0.5243 0.5632 0.2507 0.2548 0.7713 0.7701 0.7640 0.1449 0.2030 0.7689 0.8033 0.6345 0.1669 0.7958 0.6850 0.1009 0.5972 0.7881 0.2016 0.7526 0.6691 0.9691 0.8888 0.8729 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 24 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010017361 -857.901567490889 9.52603 -9.41719 0.10884 10.37520 -9.83936 0.53584 2.54057 -1.86348 0.67709 0.87030 2.21213 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:.5757,1.8449,1.2699;.9852,1.0893,1.8584;1.2662,2.1498,.5498;1.7265,-.7156,1.8903;.9484,-.9721,-3.1351;.0374,-1.2729,-3.207;-1.1952,.6435,-.126;-.1951,1.4143,.7633;1.2055,-1.278,-2.2598;-2.1161,.9095,-.0627;1.4635,-.0964,2.5783;.6791,-.5236,3.0085;-.7747,-1.2586,3.4214;-.714,-2.1493,3.7728;-1.2422,-1.3415,2.5745;2.1197,2.4606,-.5836;1.6097,2.1613,-1.3967;2.3229,3.3905,-.7069;.5665,1.6673,-2.4964;-.2484,1.5142,-2.0045;.7915,.78,-2.8489;-1.0592,-.827,-.2179;-1.5716,-1.2981,-1.4161;.3111,-1.1145,-.1204;-1.7469,-1.4474,.8497; 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 809.2428604856 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.017e-02 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.042 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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45.9181 46.2767 46.5132 46.6978 46.8300 47.3386 47.6060 47.6662 47.7381 47.8233 47.8716 48.0762 48.3798 48.3968 48.4440 48.5907 48.7424 48.8355 48.9434 49.1225 49.2802 49.5123 49.8634 50.4734 51.1257 51.4785 52.1342 52.7210 53.0887 53.3645 53.9941 55.4757 56.9162 61.6098 65.0001 66.4793 66.8680 67.2291 67.5498 68.3710 68.5139 68.9785 70.4323 72.2746 72.4942 73.0089 74.1341 74.2002 75.1763 75.6506 78.2422 78.7875 83.5782 88.1414 88.9266 89.1869 270.5786 687.5306 689.2462 691.0931 692.9121 694.9430 695.2842 697.7865 890.5416 891.4682 899.4585 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 -0.897679 0.500332 0.493485 0.443760 -0.830621 0.444760 -0.771587 0.503147 0.445943 0.448691 -0.866633 0.472928 -0.861111 0.431435 0.472046 -0.877009 0.474628 0.437318 -0.882642 0.440435 0.461177 0.716693 -0.381148 -0.415168 -0.403178 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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0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5240 0.5248 0.5626 0.2505 0.2546 0.7717 0.7701 0.7637 0.1451 0.2035 0.7690 0.8030 0.6345 0.1667 0.7957 0.6851 0.1008 0.5975 0.7883 0.2012 0.7530 0.6687 0.9689 0.8890 0.8731 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 24 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010014743 -857.901575831612 9.53068 -9.42332 0.10736 10.38799 -9.85438 0.53361 2.55639 -1.87508 0.68131 0.87203 2.21654 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:.573,1.8427,1.2669;.9819,1.089,1.8581;1.2655,2.1457,.5492;1.7368,-.7135,1.896;.9479,-.9699,-3.1326;.0356,-1.266,-3.2075;-1.1967,.6409,-.1238;-.1976,1.4111,.7597;1.201,-1.2755,-2.2562;-2.1184,.9049,-.0531;1.4645,-.0927,2.5806;.6808,-.5235,3.0085;-.775,-1.2548,3.418;-.7189,-2.1416,3.7774;-1.2411,-1.3421,2.5707;2.1219,2.4575,-.5843;1.6104,2.1616,-1.3971;2.3289,3.3864,-.7062;.5655,1.6684,-2.4965;-.2498,1.5158,-2.0047;.7904,.7806,-2.8497;-1.0581,-.8289,-.22;-1.5692,-1.2967,-1.4209;.3122,-1.1154,-.1225;-1.746,-1.4538,.8449; 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 809.3592921964 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.015e-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 0.041 sec Total time needed 0.055 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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H O H H O H H B F F F 8.8978 0.4996 0.5066 0.5563 8.8309 0.5553 8.7715 0.4966 0.5538 0.5511 8.8666 0.5269 8.8613 0.5684 0.5278 8.8771 0.5254 0.5628 8.8828 0.5597 0.5389 4.2827 9.3817 9.4150 9.4033 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 -0.8978 0.5004 0.4934 0.4437 -0.8309 0.4447 -0.7715 0.5034 0.4462 0.4489 -0.8666 0.4731 -0.8613 0.4316 0.4722 -0.8771 0.4746 0.4372 -0.8828 0.4403 0.4611 0.7173 -0.3817 -0.4150 -0.4033 1.6839 0.7745 0.7822 0.7942 1.7194 0.7949 1.8664 0.7722 0.7960 0.7775 1.7055 0.8013 1.6811 0.7954 0.7921 1.6776 0.8007 0.7911 1.6751 0.8076 0.8117 3.6392 1.0275 0.9838 1.0133 1.6839 0.7745 0.7822 0.7942 1.7194 0.7949 1.8664 0.7722 0.7960 0.7775 1.7055 0.8013 1.6811 0.7954 0.7921 1.6776 0.8007 0.7911 1.6751 0.8076 0.8117 3.6392 1.0275 0.9838 1.0133 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5241 0.5256 0.5614 0.2503 0.2540 0.7722 0.7699 0.7631 0.1457 0.2043 0.7688 0.8028 0.6343 0.1667 0.7956 0.6850 0.1007 0.5979 0.7884 0.2009 0.7534 0.6682 0.9678 0.8894 0.8730 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 24 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010017373 -857.901579082715 9.52091 -9.41669 0.10422 10.40370 -9.87309 0.53061 2.59399 -1.89199 0.70200 0.88612 2.25234 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:.5725,1.8407,1.267;.9855,1.0873,1.8554;1.2622,2.1482,.5487;1.7371,-.7138,1.8993;.9461,-.9685,-3.1322;.0342,-1.2654,-3.2074;-1.1962,.6401,-.1235;-.198,1.4078,.7599;1.1991,-1.2737,-2.2556;-2.118,.9029,-.0509;1.465,-.0925,2.5828;.6788,-.5207,3.009;-.7756,-1.2536,3.417;-.72,-2.14,3.7774;-1.2408,-1.3413,2.5692;2.1215,2.4562,-.5841;1.6107,2.1601,-1.3971;2.3311,3.3845,-.7063;.5645,1.6699,-2.4976;-.2506,1.5163,-2.0057;.7911,.7819,-2.8492;-1.0566,-.8292,-.2204;-1.5676,-1.2968,-1.4218;.3138,-1.1151,-.1232;-1.7442,-1.455,.8443; 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 809.4621510677 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.011e-02 Time for diagonalization 0.023 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 0.029 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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45.9059 46.2700 46.5139 46.6877 46.8397 47.3424 47.6148 47.6715 47.7397 47.8224 47.8746 48.0716 48.3822 48.4070 48.4464 48.5975 48.7505 48.8407 48.9545 49.1090 49.2876 49.5254 49.8650 50.4858 51.1277 51.4839 52.1360 52.7318 53.0847 53.3671 53.9952 55.4595 56.9151 61.6131 65.0123 66.4746 66.8241 67.2457 67.5536 68.3707 68.5327 68.9965 70.4370 72.3039 72.5110 73.0335 74.1367 74.2040 75.1798 75.6674 78.3276 78.8063 83.5811 88.1370 88.9199 89.1620 270.5653 687.5489 689.2549 691.1092 692.9134 694.9672 695.2919 697.8202 890.5406 891.4539 899.4493 -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 -0.898005 0.500292 0.493214 0.443609 -0.831027 0.444778 -0.771376 0.503543 0.446258 0.449024 -0.866412 0.473110 -0.861517 0.431696 0.472222 -0.877115 0.474440 0.437216 -0.882585 0.440289 0.461084 0.717342 -0.381932 -0.414827 -0.403323 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 8.8980 0.4997 0.5068 0.5564 8.8310 0.5552 8.7714 0.4965 0.5537 0.5510 8.8664 0.5269 8.8615 0.5683 0.5278 8.8771 0.5256 0.5628 8.8826 0.5597 0.5389 4.2827 9.3819 9.4148 9.4033 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 -0.8980 0.5003 0.4932 0.4436 -0.8310 0.4448 -0.7714 0.5035 0.4463 0.4490 -0.8664 0.4731 -0.8615 0.4317 0.4722 -0.8771 0.4744 0.4372 -0.8826 0.4403 0.4611 0.7173 -0.3819 -0.4148 -0.4033 1.6835 0.7746 0.7825 0.7942 1.7193 0.7949 1.8666 0.7719 0.7961 0.7774 1.7057 0.8013 1.6810 0.7954 0.7920 1.6777 0.8009 0.7911 1.6754 0.8075 0.8117 3.6391 1.0272 0.9841 1.0133 1.6835 0.7746 0.7825 0.7942 1.7193 0.7949 1.8666 0.7719 0.7961 0.7774 1.7057 0.8013 1.6810 0.7954 0.7920 1.6777 0.8009 0.7911 1.6754 0.8075 0.8117 3.6391 1.0272 0.9841 1.0133 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5240 0.5259 0.5607 0.2505 0.2540 0.7723 0.7698 0.7629 0.1457 0.2047 0.7687 0.8029 0.6342 0.1668 0.7955 0.6848 0.1009 0.5981 0.7884 0.2009 0.7536 0.6682 0.9675 0.8896 0.8728 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 24 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010020742 -857.901579399629 9.50974 -9.40630 0.10344 10.40698 -9.87681 0.53017 2.59893 -1.89673 0.70220 0.88593 2.25185 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:.5726,1.8401,1.2665;.9831,1.0877,1.858;1.2642,2.1445,.5489;1.7382,-.7131,1.9012;.9452,-.9672,-3.1326;.0338,-1.2657,-3.2078;-1.196,.6392,-.1231;-.1978,1.4067,.7587;1.1985,-1.2725,-2.2559;-2.1175,.9015,-.0496;1.4655,-.0922,2.584;.6789,-.5206,3.0095;-.776,-1.2522,3.416;-.7217,-2.1384,3.7785;-1.2403,-1.3411,2.568;2.1218,2.4555,-.5847;1.6104,2.1607,-1.3979;2.332,3.3839,-.7057;.5639,1.6712,-2.499;-.2516,1.5182,-2.0078;.7904,.7829,-2.8495;-1.0559,-.83,-.2204;-1.5669,-1.2977,-1.4217;.3144,-1.1153,-.1231;-1.7436,-1.4559,.8442; 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 809.4622186460 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.010e-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:.5726,1.8401,1.2665;.9831,1.0877,1.858;1.2642,2.1445,.5489;1.7382,-.7131,1.9012;.9452,-.9672,-3.1326;.0338,-1.2657,-3.2078;-1.196,.6392,-.1231;-.1978,1.4067,.7587;1.1985,-1.2725,-2.2559;-2.1175,.9015,-.0496;1.4655,-.0922,2.584;.6789,-.5206,3.0095;-.776,-1.2522,3.416;-.7217,-2.1384,3.7785;-1.2403,-1.3411,2.568;2.1218,2.4555,-.5847;1.6104,2.1607,-1.3979;2.332,3.3839,-.7057;.5639,1.6712,-2.499;-.2516,1.5182,-2.0078;.7904,.7829,-2.8495;-1.0559,-.83,-.2204;-1.5669,-1.2977,-1.4217;.3144,-1.1153,-.1231;-1.7436,-1.4559,.8442; -857.97912671 809.46221865 -1667.44134536 -2802.32202711 1134.88068175 -1710.76878262 852.78965591 2.00608529 51.000047809954 51.000047809954 102.000095619907 -54.237166816990 -4.636129800100 -58.873296617090 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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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:.5726,1.8401,1.2665;.9831,1.0877,1.858;1.2642,2.1445,.5489;1.7382,-.7131,1.9012;.9452,-.9672,-3.1326;.0338,-1.2657,-3.2078;-1.196,.6392,-.1231;-.1978,1.4067,.7587;1.1985,-1.2725,-2.2559;-2.1175,.9015,-.0496;1.4655,-.0922,2.584;.6789,-.5206,3.0095;-.776,-1.2522,3.416;-.7217,-2.1384,3.7785;-1.2403,-1.3411,2.568;2.1218,2.4555,-.5847;1.6104,2.1607,-1.3979;2.332,3.3839,-.7057;.5639,1.6712,-2.499;-.2516,1.5182,-2.0078;.7904,.7829,-2.8495;-1.0559,-.83,-.2204;-1.5669,-1.2977,-1.4217;.3144,-1.1153,-.1231;-1.7436,-1.4559,.8442; 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 809.4622186460 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.010e-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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