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:.7458,1.5175,1.3418;1.5381,.9555,1.6517;.9026,1.8293,.3329;2.8247,-.2431,2.8858;2.493,-1.9851,.3077;2.5105,-1.5735,-.5684;-1.3261,.0941,1.2224;-.0983,.9391,1.3457;1.583,-2.2867,.4011;-1.995,.1428,1.9075;2.7234,.06,1.9822;2.7162,-.7424,1.402;-1.499,2.2293,-1.8636;-2.0703,2.8845,-1.4602;-1.8549,1.367,-1.5866;1.0267,2.1318,-1.0239;1.3505,1.3325,-1.4782;.1166,2.2812,-1.3825;1.4652,-.4638,-1.9933;.6356,-.7877,-1.6031;1.4264,-.671,-2.9302;-1.6987,-.8429,.1661;-.488,-1.3836,-.3628;-2.5045,-1.841,.6465;-2.3441,-.1731,-.9017; 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 809.0810254634 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 1.892e-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 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:.7458,1.5175,1.3418;1.5381,.9555,1.6517;.9026,1.8293,.3329;2.8247,-.2431,2.8858;2.493,-1.9851,.3077;2.5105,-1.5735,-.5684;-1.3261,.0941,1.2224;-.0983,.9391,1.3457;1.583,-2.2867,.4011;-1.995,.1428,1.9075;2.7234,.06,1.9822;2.7162,-.7424,1.402;-1.499,2.2293,-1.8636;-2.0703,2.8845,-1.4602;-1.8549,1.367,-1.5866;1.0267,2.1318,-1.0239;1.3505,1.3325,-1.4782;.1166,2.2812,-1.3825;1.4652,-.4638,-1.9933;.6356,-.7877,-1.6031;1.4264,-.671,-2.9302;-1.6987,-.8429,.1661;-.488,-1.3836,-.3628;-2.5045,-1.841,.6465;-2.3441,-.1731,-.9017; -857.97967895 809.08102546 -1667.06070441 -2801.64823751 1134.58753310 -1710.80163740 852.82195846 2.00604783 50.999916768663 50.999916768663 101.999833537326 -54.246163290837 -4.637698154136 -58.883861444973 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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-530.9294 -530.6852 -530.6471 -530.3677 -191.8432 -35.3814 -34.1830 -33.9278 -32.1335 -31.3067 -31.1373 -30.8248 -30.6415 -30.3899 -30.1033 -17.7317 -17.6246 -17.4332 -17.0825 -16.9636 -16.6692 -16.6000 -16.5768 -15.6436 -14.9911 -14.8735 -14.0370 -13.6631 -13.2349 -13.0108 -12.7071 -12.6491 -12.5649 -12.3443 -12.1973 -11.8724 -11.6945 -11.1962 -11.0592 -10.9425 -10.8845 -10.6380 -10.6119 -10.3514 -10.1438 2.2171 3.2991 3.4194 3.9909 4.2677 5.3851 5.9006 6.2558 6.8872 7.0799 7.7707 8.2770 8.6489 8.8207 9.2475 9.7478 10.1410 10.9840 12.6088 12.8386 14.3169 15.3889 20.5963 21.0945 22.1192 22.4938 22.9231 23.1248 23.5811 24.1532 24.3072 24.4972 25.1514 25.3988 25.7181 26.1425 26.4257 26.5525 26.9408 27.5408 27.8627 28.0312 28.6987 29.2932 29.8499 30.0068 30.4586 30.9394 31.3952 31.5947 31.9716 32.1143 32.4007 32.6706 32.9552 33.4919 33.6906 34.2950 34.5263 34.6882 35.2560 35.5838 35.7709 36.1834 36.5440 36.9157 37.3972 37.8291 38.0769 38.4393 40.0070 41.0087 42.0725 42.2999 45.1066 46.0437 46.4702 46.5741 46.8149 47.1644 47.5428 47.5878 47.7046 47.7644 47.8319 47.9566 48.0113 48.1011 48.2278 48.4182 48.5657 48.8217 48.9623 49.2040 49.4092 49.6781 49.8177 50.4252 51.1646 51.3294 51.9128 51.9710 52.4014 53.0704 53.1355 54.1260 54.4910 56.5349 62.0593 64.8810 65.2432 65.6831 67.7747 68.6421 68.7988 68.9165 69.5075 71.2564 72.1595 72.7001 73.5431 74.1384 74.6497 75.4461 75.9454 78.8432 80.2264 83.3038 87.6294 89.2871 89.5503 271.2283 687.8080 689.5202 691.5284 692.2654 694.6315 695.8999 698.1749 889.9910 891.2599 898.6373 -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 -0.907127 0.493322 0.497216 0.435513 -0.849751 0.450394 -0.761141 0.508227 0.444392 0.450126 -0.875085 0.469375 -0.866182 0.429982 0.472560 -0.899395 0.457685 0.468629 -0.870972 0.469184 0.440322 0.734897 -0.425877 -0.360746 -0.405548 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 8.9071 0.5067 0.5028 0.5645 8.8498 0.5496 8.7611 0.4918 0.5556 0.5499 8.8751 0.5306 8.8662 0.5700 0.5274 8.8994 0.5423 0.5314 8.8710 0.5308 0.5597 4.2651 9.4259 9.3607 9.4055 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 -0.9071 0.4933 0.4972 0.4355 -0.8498 0.4504 -0.7611 0.5082 0.4444 0.4501 -0.8751 0.4694 -0.8662 0.4300 0.4726 -0.8994 0.4577 0.4686 -0.8710 0.4692 0.4403 0.7349 -0.4259 -0.3607 -0.4055 1.6683 0.7859 0.7728 0.7926 1.7025 0.8054 1.8660 0.7657 0.7972 0.7772 1.6737 0.8043 1.6757 0.7963 0.7950 1.6763 0.8084 0.8066 1.6869 0.7949 0.7895 3.5982 0.9794 1.0516 1.0078 1.6683 0.7859 0.7728 0.7926 1.7025 0.8054 1.8660 0.7657 0.7972 0.7772 1.6737 0.8043 1.6757 0.7963 0.7950 1.6763 0.8084 0.8066 1.6869 0.7949 0.7895 3.5982 0.9794 1.0516 1.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5608 0.4892 0.5489 0.2206 0.2834 0.7902 0.7314 0.7671 0.1721 0.2072 0.7656 0.8557 0.6307 0.7969 0.6779 0.1647 0.1105 0.6944 0.6403 0.1128 0.6785 0.7879 0.1046 0.8042 1.0168 0.8573 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 24 15 16 15 17 16 18 18 19 18 20 19 22 21 22 21 23 21 24 -0.009937542 -857.900510444438 16.30724 -15.64177 0.66547 9.47321 -9.00375 0.46946 0.00449 0.33413 0.33861 0.88199 2.24183 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:.7466,1.5171,1.3418;1.5381,.9545,1.6521;.9043,1.8289,.3332;2.8232,-.2437,2.8869;2.4922,-1.9832,.3061;2.5041,-1.5701,-.5686;-1.327,.0966,1.2196;-.0987,.9399,1.3451;1.5846,-2.2893,.4024;-1.9932,.1422,1.9076;2.7234,.0604,1.9833;2.7172,-.7412,1.4019;-1.4985,2.2271,-1.8633;-2.0685,2.8847,-1.4613;-1.8564,1.3666,-1.5841;1.0282,2.133,-1.0237;1.3544,1.3343,-1.4778;.1174,2.2792,-1.383;1.4656,-.465,-1.9934;.6357,-.7851,-1.6004;1.4233,-.6733,-2.929;-1.6989,-.8431,.164;-.4882,-1.3813,-.367;-2.4999,-1.845,.6472;-2.3499,-.1734,-.901; 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 809.0482474839 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 1.893e-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:.7466,1.5171,1.3418;1.5381,.9545,1.6521;.9043,1.8289,.3332;2.8232,-.2437,2.8869;2.4922,-1.9832,.3061;2.5041,-1.5701,-.5686;-1.327,.0966,1.2196;-.0987,.9399,1.3451;1.5846,-2.2893,.4024;-1.9932,.1422,1.9076;2.7234,.0604,1.9833;2.7172,-.7412,1.4019;-1.4985,2.2271,-1.8633;-2.0685,2.8847,-1.4613;-1.8564,1.3666,-1.5841;1.0282,2.133,-1.0237;1.3544,1.3343,-1.4778;.1174,2.2792,-1.383;1.4656,-.465,-1.9934;.6357,-.7851,-1.6004;1.4233,-.6733,-2.929;-1.6989,-.8431,.164;-.4882,-1.3813,-.367;-2.4999,-1.845,.6472;-2.3499,-.1734,-.901; -857.97969100 809.04824748 -1667.02793849 -2801.57438458 1134.54644609 -1710.79858408 852.81889307 2.00605146 50.999919992558 50.999919992558 101.999839985117 -54.245812496980 -4.637663609693 -58.883476106674 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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46.0300 46.4254 46.5657 46.8098 47.1567 47.5419 47.5875 47.7040 47.7620 47.8296 47.9563 48.0095 48.0983 48.2242 48.4163 48.5610 48.8280 48.9651 49.1909 49.3924 49.6770 49.8169 50.4261 51.1641 51.3220 51.9179 51.9761 52.4075 53.0577 53.1506 54.1217 54.4970 56.5229 62.0078 64.9212 65.2132 65.6596 67.8087 68.6314 68.7945 68.9270 69.4968 71.2331 72.1950 72.6982 73.6069 74.1304 74.6309 75.4368 75.9337 78.8444 80.2154 83.2780 87.6384 89.2618 89.5005 271.1932 687.8174 689.5425 691.5475 692.2648 694.6269 695.8988 698.1719 889.9788 891.2367 898.6215 -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 -0.907129 0.493282 0.497137 0.435543 -0.849984 0.450545 -0.761856 0.508159 0.444206 0.450142 -0.874987 0.469417 -0.866173 0.429983 0.472695 -0.899180 0.457578 0.468592 -0.871238 0.469177 0.440398 0.736385 -0.425563 -0.361402 -0.405728 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 0.5607 0.4894 0.5487 0.2208 0.2833 0.7902 0.7306 0.7676 0.1720 0.2074 0.7656 0.8545 0.6308 0.7969 0.6778 0.1647 0.1106 0.6949 0.6402 0.1123 0.6779 0.7878 0.1052 0.8045 1.0160 0.8571 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 24 15 16 15 17 16 18 18 19 18 20 19 22 21 22 21 23 21 24 -0.009939672 -857.900534234784 16.30850 -15.64628 0.66222 9.47560 -9.00749 0.46811 0.02165 0.32522 0.34686 0.88203 2.24194 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:.7483,1.5162,1.3418;1.5409,.9553,1.652;.9064,1.8312,.3347;2.8183,-.2444,2.8909;2.4895,-1.9765,.3004;2.4844,-1.5615,-.5731;-1.3299,.1055,1.211;-.0977,.9386,1.343;1.5892,-2.2996,.4058;-1.9868,.14,1.9091;2.7233,.0609,1.9867;2.7162,-.7398,1.4045;-1.4948,2.2195,-1.861;-2.0614,2.8835,-1.4635;-1.8603,1.3635,-1.5784;1.0332,2.137,-1.0234;1.3646,1.3413,-1.4789;.1205,2.2761,-1.3829;1.4638,-.467,-1.9907;.6334,-.7802,-1.5926;1.4179,-.6834,-2.9233;-1.6998,-.8422,.1581;-.4891,-1.369,-.3818;-2.4815,-1.8585,.649;-2.369,-.1756,-.8986; 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 809.1944885646 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 1.892e-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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46.0148 46.3122 46.5558 46.8107 47.1383 47.5485 47.5972 47.7078 47.7615 47.8294 47.9590 48.0138 48.0988 48.2202 48.4200 48.5410 48.8511 49.0026 49.1626 49.3719 49.6883 49.8262 50.4508 51.1778 51.2977 51.9277 51.9975 52.4240 53.0342 53.1996 54.1138 54.5134 56.5019 61.8882 65.0057 65.1456 65.5925 67.9007 68.6221 68.7881 68.9802 69.4835 71.1878 72.2510 72.7005 73.8258 74.1204 74.6064 75.4159 75.9086 78.8425 80.1891 83.2157 87.6569 89.2305 89.3859 271.1179 687.8253 689.6089 691.5961 692.2735 694.6224 695.9009 698.1714 889.9742 891.1904 898.5910 -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 -0.907433 0.493355 0.496981 0.435474 -0.850943 0.451106 -0.763646 0.508189 0.443601 0.450114 -0.874674 0.469660 -0.866225 0.429989 0.473170 -0.898503 0.457441 0.468459 -0.872395 0.469565 0.440388 0.739818 -0.424738 -0.362948 -0.405808 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 0.5603 0.4901 0.5479 0.2211 0.2829 0.7902 0.7278 0.7694 0.1714 0.2080 0.7656 0.8514 0.6310 0.7969 0.6773 0.1647 0.1105 0.6964 0.6402 0.1106 0.6754 0.7878 0.1076 0.8048 1.0141 0.8573 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 24 15 16 15 17 16 18 18 19 18 20 19 22 21 22 21 23 21 24 -0.009948241 -857.900512140388 16.31045 -15.65925 0.65120 9.46732 -9.01073 0.45659 0.07315 0.29606 0.36921 0.87684 2.22875 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:.7484,1.5165,1.3411;1.5385,.9531,1.6534;.9094,1.8296,.3342;2.8167,-.2465,2.891;2.489,-1.9763,.2999;2.479,-1.5586,-.5729;-1.3306,.1072,1.2102;-.1,.942,1.3416;1.5905,-2.3035,.408;-1.9854,.1382,1.9102;2.7224,.0607,1.9875;2.7174,-.7384,1.403;-1.4942,2.2183,-1.8604;-2.0603,2.8827,-1.4633;-1.8605,1.3624,-1.5781;1.0337,2.1381,-1.0241;1.3655,1.3431,-1.48;.1206,2.2757,-1.3825;1.4643,-.4683,-1.9902;.6317,-.7753,-1.5908;1.4172,-.6881,-2.9224;-1.6991,-.8411,.1575;-.4879,-1.363,-.3855;-2.4749,-1.8614,.6485;-2.3721,-.1761,-.8971; 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 809.3678538520 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 1.889e-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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46.0263 46.3187 46.5562 46.8053 47.1365 47.5559 47.6028 47.7142 47.7591 47.8272 47.9602 48.0163 48.1001 48.2193 48.4207 48.5375 48.8570 49.0085 49.1660 49.3858 49.6928 49.8307 50.4557 51.1773 51.2959 51.9284 51.9987 52.4355 53.0318 53.2118 54.1148 54.5266 56.5092 61.8954 65.0169 65.1483 65.5936 67.9202 68.6215 68.7871 68.9934 69.4730 71.1983 72.2630 72.7058 73.8740 74.1198 74.6029 75.4151 75.9010 78.8373 80.1923 83.2239 87.6595 89.2528 89.3920 271.1311 687.8303 689.6181 691.6143 692.2802 694.6213 695.9036 698.1719 889.9920 891.1953 898.5993 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 -0.907327 0.493282 0.496909 0.435507 -0.851170 0.451203 -0.763697 0.508253 0.443485 0.450170 -0.874632 0.469663 -0.866220 0.430076 0.473234 -0.898384 0.457323 0.468457 -0.872564 0.469657 0.440306 0.739151 -0.424528 -0.362666 -0.405488 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 0.5601 0.4904 0.5478 0.2213 0.2826 0.7902 0.7269 0.7698 0.1715 0.2081 0.7656 0.8513 0.6310 0.7968 0.6773 0.1647 0.1104 0.6967 0.6402 0.1104 0.6745 0.7879 0.1083 0.8047 1.0145 0.8578 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 24 15 16 15 17 16 18 18 19 18 20 19 22 21 22 21 23 21 24 -0.009952539 -857.900509352054 16.29659 -15.65459 0.64201 9.45644 -9.00371 0.45274 0.08316 0.29289 0.37605 0.87095 2.21378 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:.7474,1.5173,1.3405;1.5381,.954,1.6525;.9079,1.8309,.334;2.8145,-.2481,2.8903;2.4892,-1.9771,.299;2.4744,-1.5569,-.5733;-1.3314,.1079,1.2117;-.1006,.9423,1.341;1.5923,-2.3081,.4096;-1.9852,.1356,1.9124;2.7204,.0594,1.9872;2.7148,-.7396,1.4023;-1.4944,2.2184,-1.86;-2.06,2.8823,-1.4622;-1.8604,1.3621,-1.5787;1.0334,2.1388,-1.0251;1.3663,1.3444,-1.4807;.1209,2.2754,-1.3842;1.4645,-.4685,-1.9898;.6312,-.7735,-1.5896;1.4186,-.6935,-2.9214;-1.6976,-.8391,.1582;-.4848,-1.3551,-.3869;-2.4683,-1.8626,.6469;-2.372,-.1756,-.895; 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 809.6715372241 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 1.883e-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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H O H H O H H B F F F 8.9073 0.5066 0.5031 0.5645 8.8512 0.5488 8.7633 0.4915 0.5567 0.5498 8.8747 0.5304 8.8662 0.5699 0.5267 8.8984 0.5426 0.5315 8.8727 0.5302 0.5598 4.2627 9.4247 9.3617 9.4048 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 -0.9073 0.4934 0.4969 0.4355 -0.8512 0.4512 -0.7633 0.5085 0.4433 0.4502 -0.8747 0.4696 -0.8662 0.4301 0.4733 -0.8984 0.4574 0.4685 -0.8727 0.4698 0.4402 0.7373 -0.4247 -0.3617 -0.4048 1.6679 0.7859 0.7734 0.7926 1.7006 0.8065 1.8632 0.7652 0.7968 0.7771 1.6743 0.8041 1.6757 0.7962 0.7942 1.6775 0.8082 0.8065 1.6862 0.7947 0.7896 3.5953 0.9807 1.0506 1.0092 1.6679 0.7859 0.7734 0.7926 1.7006 0.8065 1.8632 0.7652 0.7968 0.7771 1.6743 0.8041 1.6757 0.7962 0.7942 1.6775 0.8082 0.8065 1.6862 0.7947 0.7896 3.5953 0.9807 1.0506 1.0092 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5601 0.4908 0.5476 0.2213 0.2824 0.7902 0.7262 0.7702 0.1718 0.2079 0.7656 0.8521 0.6308 0.7968 0.6774 0.1646 0.1103 0.6969 0.6402 0.1101 0.6737 0.7880 0.1090 0.8038 1.0158 0.8589 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 24 15 16 15 17 16 18 18 19 18 20 19 22 21 22 21 23 21 24 -0.009956911 -857.900510463331 16.27245 -15.63994 0.63251 9.43259 -8.98782 0.44477 0.08514 0.29675 0.38189 0.86240 2.19205 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:.7474,1.5173,1.3405;1.5381,.954,1.6525;.9079,1.8309,.334;2.8145,-.2481,2.8903;2.4892,-1.9771,.299;2.4744,-1.5569,-.5733;-1.3314,.1079,1.2117;-.1006,.9423,1.341;1.5923,-2.3081,.4096;-1.9852,.1356,1.9124;2.7204,.0594,1.9872;2.7148,-.7396,1.4023;-1.4944,2.2184,-1.86;-2.06,2.8823,-1.4622;-1.8604,1.3621,-1.5787;1.0334,2.1388,-1.0251;1.3663,1.3444,-1.4807;.1209,2.2754,-1.3842;1.4645,-.4685,-1.9898;.6312,-.7735,-1.5896;1.4186,-.6935,-2.9214;-1.6976,-.8391,.1582;-.4848,-1.3551,-.3869;-2.4683,-1.8626,.6469;-2.372,-.1756,-.895; 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 809.6715372241 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 1.883e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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