Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.794,-.8952,1.0444;-1.7813,-1.6228,.3687;-1.057,-.9032,2.4083;.4654,-1.4618,.8028;-.8079,.5076,.5401;-1.395,.7463,-.2817;.1264,1.0099,.4591;.0553,.0017,3.6584;-.0247,3.3643,-2.355;.9861,-1.7666,-1.2136;1.358,1.6543,.312;1.7248,1.4295,-.563;1.8871,.8842,-2.3138;1.5491,-.055,-2.3093;1.9599,1.2593,1.0002;2.7169,.8794,-2.7948;-.2249,2.5614,-2.8474;.5773,2.0064,-2.7803;.703,.6035,4.0504;.282,1.4661,4.0259;.9717,-1.5546,-2.1541;.0353,-1.6331,-2.4066;-2.0693,1.1363,-1.5329;-1.4604,1.705,-2.0657;-2.2244,.3408,-2.0601;-1.842,-1.6609,-2.3607;-1.959,-1.8201,-1.4102;-2.3659,-2.3212,-2.8182;2.7102,.4271,2.2124;2.6575,-.5034,1.9794;2.0899,.5218,2.9679; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1092.0813815963 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 1.839e-02 Time for diagonalization 0.015 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 0.028 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.794,-.8952,1.0444;-1.7813,-1.6228,.3687;-1.057,-.9032,2.4083;.4654,-1.4618,.8028;-.8079,.5076,.5401;-1.395,.7463,-.2817;.1264,1.0099,.4591;.0553,.0017,3.6584;-.0247,3.3643,-2.355;.9861,-1.7666,-1.2136;1.358,1.6543,.312;1.7248,1.4295,-.563;1.8871,.8842,-2.3138;1.5491,-.055,-2.3093;1.9599,1.2593,1.0002;2.7169,.8794,-2.7948;-.2249,2.5614,-2.8474;.5773,2.0064,-2.7803;.703,.6035,4.0504;.282,1.4661,4.0259;.9717,-1.5546,-2.1541;.0353,-1.6331,-2.4066;-2.0693,1.1363,-1.5329;-1.4604,1.705,-2.0657;-2.2244,.3408,-2.0601;-1.842,-1.6609,-2.3607;-1.959,-1.8201,-1.4102;-2.3659,-2.3212,-2.8182;2.7102,.4271,2.2124;2.6575,-.5034,1.9794;2.0899,.5218,2.9679; -1010.55674004 1092.08138160 -2102.63812164 -3576.69134048 1474.05321884 -2014.97940870 1004.42266866 2.00610706 60.999997131023 60.999997131023 121.999994262047 -64.261421487973 -5.531353077804 -69.792774565777 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9820 -681.8628 -681.6796 -531.3236 -531.0435 -531.0296 -530.7425 -530.5865 -530.5149 -530.5106 -530.4776 -530.2732 -192.4416 -35.8485 -34.6219 -34.4551 -31.4580 -31.3232 -31.1281 -30.7561 -30.6580 -30.5442 -30.3520 -30.1782 -29.9477 -17.9530 -17.4490 -17.3517 -17.0942 -16.6358 -16.5559 -16.4631 -16.4273 -16.4048 -16.1442 -15.9831 -15.3861 -15.2555 -13.9326 -13.6785 -13.4469 -13.1354 -13.0660 -12.9468 -12.8086 -12.5107 -12.4208 -12.2895 -12.1469 -11.8021 -11.7903 -11.6404 -11.2371 -11.0720 -10.8765 -10.5685 -10.4716 -10.3834 -10.2911 -10.2261 -9.9568 2.1819 2.9366 3.2020 3.8421 4.2513 4.7657 5.2239 5.8506 5.9481 6.3841 7.0209 7.4574 7.5278 8.1179 8.3769 8.4508 9.0073 9.1910 9.2738 9.5736 10.0968 10.9141 11.6054 13.4420 14.1665 14.7456 21.2392 21.8682 21.9622 22.8606 23.0002 23.2119 23.6959 24.0791 24.2074 24.2495 24.5397 24.6568 25.1912 25.2452 25.7327 25.8955 26.1241 26.6417 26.7843 27.1949 27.6565 27.7941 27.9745 28.1635 28.4453 28.6687 29.3558 29.5399 29.8948 30.4211 30.5475 30.7717 31.0380 31.4744 31.6743 31.9301 32.3709 32.4469 32.6014 32.7854 32.9682 33.4368 33.7449 33.9241 34.0635 34.5044 34.6480 34.7579 35.4643 35.8364 36.2721 36.5352 36.8441 37.2661 37.4075 37.9641 38.3810 39.9402 40.4521 40.6436 41.4341 42.4425 44.7286 45.3891 45.7292 46.9750 47.2723 47.4808 47.5683 47.6658 47.7644 47.8178 47.8548 47.9684 48.1139 48.1532 48.2096 48.2813 48.3080 48.3644 48.5233 48.5989 48.6954 48.8177 48.8852 49.0356 49.4188 49.5483 49.8475 50.0941 50.4992 50.8144 51.4303 51.6242 52.4160 52.6299 53.0171 53.1092 53.5638 53.6374 53.8727 54.8290 55.2282 56.6016 60.5368 65.3721 66.3883 66.9083 67.5376 67.7876 67.9572 68.1480 68.8024 69.2976 70.0819 70.3312 70.9108 73.2311 73.5835 73.6973 73.8842 74.2663 74.9368 75.5720 76.1728 77.6832 81.3875 82.9059 88.3649 88.7556 89.1832 270.4812 687.7215 688.8333 689.0377 691.7988 692.8466 694.2707 695.1065 696.4558 699.2161 890.2924 891.0614 899.2443 -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 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.746467 -0.393232 -0.371283 -0.403136 -0.818613 0.512949 0.511986 0.465746 0.427882 0.454189 -0.916065 0.454033 -0.889446 0.474693 0.468887 0.437725 -0.861317 0.456991 -0.850453 0.428990 -0.881147 0.456097 -0.892989 0.464258 0.446368 -0.866913 0.470766 0.440603 -0.863905 0.429212 0.460661 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2535 9.3932 9.3713 9.4031 8.8186 0.4871 0.4880 0.5343 0.5721 0.5458 8.9161 0.5460 8.8894 0.5253 0.5311 0.5623 8.8613 0.5430 8.8505 0.5710 8.8811 0.5439 8.8930 0.5357 0.5536 8.8669 0.5292 0.5594 8.8639 0.5708 0.5393 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7465 -0.3932 -0.3713 -0.4031 -0.8186 0.5129 0.5120 0.4657 0.4279 0.4542 -0.9161 0.4540 -0.8894 0.4747 0.4689 0.4377 -0.8613 0.4570 -0.8505 0.4290 -0.8811 0.4561 -0.8930 0.4643 0.4464 -0.8669 0.4708 0.4406 -0.8639 0.4292 0.4607 3.5930 1.0199 1.0497 1.0055 1.8005 0.7621 0.7560 0.7941 0.7979 0.7988 1.6528 0.8144 1.6805 0.7996 0.8097 0.7910 1.6777 0.8105 1.6887 0.7968 1.6769 0.8106 1.6739 0.8112 0.8097 1.6911 0.7889 0.7896 1.6872 0.8021 0.8100 3.5930 1.0199 1.0497 1.0055 1.8005 0.7621 0.7560 0.7941 0.7979 0.7988 1.6528 0.8144 1.6805 0.7996 0.8097 0.7910 1.6777 0.8105 1.6887 0.7968 1.6769 0.8106 1.6739 0.8112 0.8097 1.6911 0.7889 0.7896 1.6872 0.8021 0.8100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8802 0.9362 0.8948 0.7755 0.5005 0.4649 0.2511 0.2833 0.7089 0.7976 0.7370 0.6872 0.6195 0.1204 0.6070 0.7880 0.1264 0.1897 0.1868 0.6815 0.1672 0.7979 0.1435 0.6984 0.1125 0.6419 0.7311 0.6842 0.7869 0.7899 0.6677 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013393792 -1010.459304875925 8.15201 -7.86614 0.28587 11.00113 -10.98741 0.01372 -12.85932 11.20527 -1.65406 1.67864 4.26676 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7942,-.895,1.0436;-1.7831,-1.6214,.3684;-1.0557,-.9036,2.4076;.4643,-1.4626,.7997;-.8075,.5082,.5403;-1.3946,.7464,-.2814;.1267,1.0102,.4599;.0547,.0047,3.6591;-.0265,3.3613,-2.3582;.9876,-1.7688,-1.2162;1.3585,1.6542,.3134;1.7257,1.4291,-.5612;1.8869,.8848,-2.3127;1.5499,-.0548,-2.3088;1.9602,1.2589,1.0013;2.7175,.8813,-2.7923;-.2261,2.5603,-2.8482;.5763,2.0071,-2.7813;.7029,.605,4.052;.2851,1.4682,4.0254;.9725,-1.5546,-2.1561;.0359,-1.6324,-2.408;-2.07,1.1352,-1.5325;-1.4622,1.7032,-2.0664;-2.225,.3389,-2.0579;-1.8418,-1.6597,-2.3605;-1.9582,-1.8212,-1.4103;-2.3672,-2.3176,-2.8197;2.7107,.4253,2.214;2.6565,-.5049,1.9806;2.0902,.5214,2.969; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1092.0535722094 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 1.840e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7942,-.895,1.0436;-1.7831,-1.6214,.3684;-1.0557,-.9036,2.4076;.4643,-1.4626,.7997;-.8075,.5082,.5403;-1.3946,.7464,-.2814;.1267,1.0102,.4599;.0547,.0047,3.6591;-.0265,3.3613,-2.3582;.9876,-1.7688,-1.2162;1.3585,1.6542,.3134;1.7257,1.4291,-.5612;1.8869,.8848,-2.3127;1.5499,-.0548,-2.3088;1.9602,1.2589,1.0013;2.7175,.8813,-2.7923;-.2261,2.5603,-2.8482;.5763,2.0071,-2.7813;.7029,.605,4.052;.2851,1.4682,4.0254;.9725,-1.5546,-2.1561;.0359,-1.6324,-2.408;-2.07,1.1352,-1.5325;-1.4622,1.7032,-2.0664;-2.225,.3389,-2.0579;-1.8418,-1.6597,-2.3605;-1.9582,-1.8212,-1.4103;-2.3672,-2.3176,-2.8197;2.7107,.4253,2.214;2.6565,-.5049,1.9806;2.0902,.5214,2.969; -1010.55673223 1092.05357221 -2102.61030444 -3576.62946019 1474.01915575 -2014.99090216 1004.43416994 2.00609553 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7948,-.8945,1.042;-1.7871,-1.6181,.3679;-1.0528,-.9045,2.4065;.462,-1.4638,.7932;-.8075,.5098,.5412;-1.3946,.7473,-.2803;.1266,1.0112,.462;.0538,.0105,3.6618;-.0311,3.358,-2.3653;.9905,-1.7721,-1.2222;1.3597,1.6544,.3173;1.7265,1.43,-.5575;1.8885,.8862,-2.309;1.551,-.0532,-2.3085;1.9615,1.2574,1.0037;2.72,.8842,-2.7872;-.2292,2.557,-2.852;.5731,2.0052,-2.7833;.7035,.6093,4.0542;.2901,1.474,4.0248;.975,-1.5546,-2.1614;.038,-1.6307,-2.4124;-2.0724,1.1324,-1.5317;-1.4662,1.7002,-2.0668;-2.2251,.334,-2.0543;-1.8403,-1.6585,-2.3603;-1.958,-1.8216,-1.4106;-2.3698,-2.3112,-2.8224;2.7115,.4205,2.2172;2.6552,-.5094,1.9831;2.0924,.5178,2.9729; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1091.8787786209 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 1.844e-02 Time for diagonalization 0.016 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 0.044 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 4 211.8008096 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0.7996 0.8100 0.7912 1.6772 0.8109 1.6887 0.7966 1.6774 0.8103 1.6739 0.8113 0.8100 1.6914 0.7886 0.7895 1.6869 0.8021 0.8101 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8791 0.9372 0.8956 0.7752 0.5006 0.4653 0.2511 0.2829 0.7098 0.7974 0.7375 0.6872 0.6205 0.1206 0.6073 0.7881 0.1259 0.1895 0.1862 0.6826 0.1662 0.7978 0.1432 0.6988 0.1120 0.6430 0.7301 0.6838 0.7867 0.7899 0.6681 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013384189 -1010.459347530263 8.16309 -7.87851 0.28459 11.00015 -10.98145 0.01869 -12.83519 11.17856 -1.65663 1.68100 4.27277 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7958,-.8938,1.0408;-1.7914,-1.6146,.3677;-1.0501,-.9056,2.4057;.4593,-1.4644,.7872;-.808,.5115,.5425;-1.3948,.7484,-.2792;.1262,1.0122,.4645;.0537,.0159,3.6645;-.0367,3.3571,-2.3736;.993,-1.7748,-1.2285;1.3608,1.6544,.3212;1.7274,1.4301,-.5537;1.8898,.8875,-2.3057;1.5552,-.0529,-2.307;1.9621,1.2561,1.0069;2.7225,.8884,-2.7816;-.2326,2.5531,-2.8564;.5711,2.0041,-2.785;.7046,.6132,4.0568;.2955,1.4797,4.0238;.9768,-1.5545,-2.1669;.0395,-1.6294,-2.417;-2.0748,1.1298,-1.5311;-1.47,1.6968,-2.068;-2.2254,.3289,-2.0507;-1.8399,-1.6566,-2.36;-1.956,-1.8233,-1.4107;-2.3722,-2.3054,-2.8243;2.713,.4148,2.2196;2.6528,-.5149,1.9857;2.0944,.5152,2.9753; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1091.6593898106 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 1.847e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.050 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7958,-.8938,1.0408;-1.7914,-1.6146,.3677;-1.0501,-.9056,2.4057;.4593,-1.4644,.7872;-.808,.5115,.5425;-1.3948,.7484,-.2792;.1262,1.0122,.4645;.0537,.0159,3.6645;-.0367,3.3571,-2.3736;.993,-1.7748,-1.2285;1.3608,1.6544,.3212;1.7274,1.4301,-.5537;1.8898,.8875,-2.3057;1.5552,-.0529,-2.307;1.9621,1.2561,1.0069;2.7225,.8884,-2.7816;-.2326,2.5531,-2.8564;.5711,2.0041,-2.785;.7046,.6132,4.0568;.2955,1.4797,4.0238;.9768,-1.5545,-2.1669;.0395,-1.6294,-2.417;-2.0748,1.1298,-1.5311;-1.47,1.6968,-2.068;-2.2254,.3289,-2.0507;-1.8399,-1.6566,-2.36;-1.956,-1.8233,-1.4107;-2.3722,-2.3054,-2.8243;2.713,.4148,2.2196;2.6528,-.5149,1.9857;2.0944,.5152,2.9753; -1010.55666019 1091.65938981 -2102.21605000 -3575.84239935 1473.62634935 -2014.99688016 1004.44021998 2.00608940 61.000009125817 61.000009125817 122.000018251634 -64.263763751161 -5.531311151954 -69.795074903116 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.2398 -11.0790 -10.8720 -10.5691 -10.4751 -10.3855 -10.2951 -10.2252 -9.9565 2.1856 2.9375 3.2019 3.8660 4.2535 4.7625 5.2484 5.8472 5.9611 6.3750 7.0113 7.4665 7.5380 8.1184 8.3678 8.4401 9.0056 9.1787 9.2622 9.5689 10.0936 10.9086 11.6004 13.4335 14.1453 14.7367 21.2514 21.8861 21.9744 22.8771 23.0298 23.2274 23.6908 24.0976 24.1944 24.2554 24.5588 24.6586 25.2115 25.2465 25.7479 25.9094 26.1300 26.6421 26.7933 27.2182 27.6350 27.7903 27.9742 28.1434 28.4629 28.6784 29.3548 29.5434 29.8867 30.4215 30.5485 30.7677 31.0345 31.4477 31.6638 31.9305 32.3664 32.4373 32.6105 32.7944 32.9611 33.4217 33.7396 33.9384 34.0521 34.5137 34.6444 34.7750 35.4585 35.8626 36.2506 36.5307 36.8259 37.2873 37.4155 37.9565 38.3722 39.9560 40.4432 40.6417 41.4203 42.4291 44.7374 45.3815 45.7161 46.9746 47.2724 47.4733 47.5731 47.6786 47.7666 47.8224 47.8472 47.9597 48.1078 48.1534 48.2051 48.2774 48.2991 48.3552 48.5134 48.5964 48.6838 48.8107 48.8737 49.0191 49.3749 49.5327 49.8488 50.0860 50.4857 50.7986 51.4553 51.6190 52.4519 52.6258 53.0414 53.1042 53.5678 53.6683 53.8703 54.8246 55.2165 56.5896 60.5283 65.3695 66.4022 66.8787 67.5751 67.8018 67.9492 68.1232 68.8565 69.3043 70.0818 70.3219 70.9048 73.2135 73.5944 73.7238 73.8599 74.2512 74.9363 75.5062 76.1642 77.6688 81.3937 82.8877 88.3308 88.7539 89.1854 270.4651 687.7136 688.8200 689.0213 691.7924 692.8184 694.2482 695.0838 696.4451 699.2040 890.2842 891.0486 899.2304 -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 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.746502 -0.394210 -0.370805 -0.402890 -0.818443 0.513043 0.512165 0.465264 0.428093 0.453747 -0.915652 0.454121 -0.889313 0.474604 0.468370 0.437457 -0.861513 0.456590 -0.850065 0.429124 -0.880459 0.456235 -0.893298 0.464090 0.446515 -0.866910 0.471155 0.440826 -0.863845 0.429213 0.460292 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2535 9.3942 9.3708 9.4029 8.8184 0.4870 0.4878 0.5347 0.5719 0.5463 8.9157 0.5459 8.8893 0.5254 0.5316 0.5625 8.8615 0.5434 8.8501 0.5709 8.8805 0.5438 8.8933 0.5359 0.5535 8.8669 0.5288 0.5592 8.8638 0.5708 0.5397 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7465 -0.3942 -0.3708 -0.4029 -0.8184 0.5130 0.5122 0.4653 0.4281 0.4537 -0.9157 0.4541 -0.8893 0.4746 0.4684 0.4375 -0.8615 0.4566 -0.8501 0.4291 -0.8805 0.4562 -0.8933 0.4641 0.4465 -0.8669 0.4712 0.4408 -0.8638 0.4292 0.4603 3.5929 1.0186 1.0501 1.0058 1.8008 0.7622 0.7560 0.7943 0.7975 0.7989 1.6533 0.8143 1.6804 0.7996 0.8103 0.7912 1.6771 0.8109 1.6888 0.7966 1.6776 0.8102 1.6739 0.8113 0.8102 1.6917 0.7885 0.7894 1.6868 0.8020 0.8103 3.5929 1.0186 1.0501 1.0058 1.8008 0.7622 0.7560 0.7943 0.7975 0.7989 1.6533 0.8143 1.6804 0.7996 0.8103 0.7912 1.6771 0.8109 1.6888 0.7966 1.6776 0.8102 1.6739 0.8113 0.8102 1.6917 0.7885 0.7894 1.6868 0.8020 0.8103 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8786 0.9378 0.8961 0.7750 0.5006 0.4657 0.2512 0.2826 0.7103 0.7975 0.7380 0.6872 0.6211 0.1206 0.6075 0.7882 0.1256 0.1893 0.1858 0.6830 0.1657 0.7978 0.1431 0.6990 0.1116 0.6436 0.7293 0.6836 0.7866 0.7900 0.6685 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013375696 -1010.459360632525 8.17603 -7.88910 0.28694 10.99921 -10.97635 0.02286 -12.82015 11.16299 -1.65716 1.68197 4.27524 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7975,-.8925,1.0393;-1.7975,-1.6094,.3678;-1.0461,-.9072,2.405;.4555,-1.4642,.7785;-.8097,.5143,.5447;-1.3958,.7502,-.2777;.1246,1.0142,.4687;.0544,.0239,3.6692;-.0461,3.3567,-2.3883;.9968,-1.7773,-1.2377;1.3624,1.654,.3285;1.7274,1.4322,-.5479;1.893,.8905,-2.2987;1.5571,-.0492,-2.3069;1.9634,1.2513,1.0112;2.7267,.8934,-2.7728;-.2375,2.5466,-2.8649;.5685,2.0017,-2.7872;.7071,.6198,4.0604;.303,1.4887,4.0224;.9811,-1.5539,-2.1754;.0438,-1.6275,-2.4252;-2.0783,1.126,-1.5306;-1.475,1.6911,-2.0706;-2.2257,.3211,-2.0456;-1.8379,-1.6552,-2.3597;-1.9551,-1.823,-1.4106;-2.3753,-2.2983,-2.8258;2.715,.4047,2.2234;2.6494,-.5247,1.9895;2.0983,.5088,2.9799; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1091.2903209626 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 1.853e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.041 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 4 211.8008096 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-11.7917 -11.6426 -11.2403 -11.0833 -10.8708 -10.5701 -10.4746 -10.3829 -10.2947 -10.2247 -9.9533 2.1831 2.9351 3.1967 3.8576 4.2518 4.7606 5.2486 5.8441 5.9660 6.3678 6.9978 7.4647 7.5346 8.1185 8.3646 8.4319 8.9986 9.1663 9.2562 9.5640 10.0921 10.9021 11.5971 13.4277 14.1367 14.7348 21.2620 21.8956 21.9801 22.8833 23.0441 23.2290 23.6870 24.1080 24.1905 24.2612 24.5687 24.6626 25.2109 25.2455 25.7535 25.9060 26.1287 26.6462 26.7947 27.2234 27.6158 27.7855 27.9777 28.1267 28.4710 28.6790 29.3566 29.5416 29.8823 30.4150 30.5482 30.7670 31.0280 31.4325 31.6472 31.9276 32.3523 32.4259 32.6122 32.7961 32.9606 33.4102 33.7354 33.9397 34.0486 34.5081 34.6408 34.7767 35.4540 35.8788 36.2429 36.5294 36.8112 37.2971 37.4250 37.9544 38.3665 39.9612 40.4380 40.6384 41.4205 42.4199 44.7476 45.3773 45.7110 46.9715 47.2731 47.4650 47.5705 47.6860 47.7685 47.8231 47.8478 47.9633 48.1071 48.1559 48.2055 48.2789 48.3004 48.3536 48.5073 48.5988 48.6794 48.8097 48.8706 49.0124 49.3548 49.5271 49.8474 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H O H O H H H O H O H O H O H H O H H O H H 4.2535 9.3946 9.3706 9.4027 8.8184 0.4870 0.4878 0.5351 0.5721 0.5465 8.9156 0.5457 8.8891 0.5256 0.5319 0.5625 8.8613 0.5437 8.8497 0.5708 8.8799 0.5437 8.8934 0.5362 0.5535 8.8670 0.5286 0.5590 8.8638 0.5708 0.5399 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7465 -0.3946 -0.3706 -0.4027 -0.8184 0.5130 0.5122 0.4649 0.4279 0.4535 -0.9156 0.4543 -0.8891 0.4744 0.4681 0.4375 -0.8613 0.4563 -0.8497 0.4292 -0.8799 0.4563 -0.8934 0.4638 0.4465 -0.8670 0.4714 0.4410 -0.8638 0.4292 0.4601 3.5929 1.0182 1.0502 1.0060 1.8010 0.7623 0.7561 0.7945 0.7976 0.7989 1.6534 0.8142 1.6806 0.7998 0.8105 0.7912 1.6770 0.8112 1.6889 0.7966 1.6782 0.8100 1.6740 0.8115 0.8106 1.6920 0.7883 0.7893 1.6867 0.8020 0.8104 3.5929 1.0182 1.0502 1.0060 1.8010 0.7623 0.7561 0.7945 0.7976 0.7989 1.6534 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8001,-.8904,1.0379;-1.805,-1.6031,.369;-1.041,-.9088,2.4047;.4508,-1.4623,.7681;-.8134,.5186,.548;-1.3977,.7536,-.276;.1215,1.0168,.4747;.0563,.0328,3.676;-.0597,3.3569,-2.4121;1.001,-1.7787,-1.2484;1.3638,1.6526,.3379;1.7265,1.4331,-.5402;1.8953,.896,-2.2906;1.5638,-.045,-2.304;1.9641,1.2443,1.0174;2.7318,.9035,-2.7599;-.2437,2.5376,-2.878;.5663,1.9995,-2.7897;.7117,.6274,4.0645;.313,1.4989,4.0192;.986,-1.5518,-2.1852;.0487,-1.6242,-2.4349;-2.0815,1.1216,-1.5309;-1.4799,1.6852,-2.074;-2.2242,.3125,-2.0416;-1.8366,-1.6539,-2.3584;-1.9517,-1.8246,-1.4095;-2.3797,-2.2917,-2.8253;2.7172,.3895,2.2263;2.6423,-.5394,1.9931;2.1045,.4997,2.985; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.9115818784 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 1.860e-02 Time for diagonalization 0.016 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 0.029 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 4 211.8008096 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22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8001,-.8898,1.0389;-1.8033,-1.6043,.3702;-1.0417,-.9078,2.4055;.4518,-1.4602,.7702;-.8148,.5188,.5481;-1.398,.7535,-.277;.1203,1.0168,.4751;.058,.0303,3.6761;-.0586,3.3576,-2.415;1.0005,-1.7759,-1.2456;1.3628,1.6519,.3382;1.7253,1.4331,-.5401;1.8939,.8981,-2.2906;1.5622,-.0428,-2.304;1.963,1.2427,1.0176;2.7308,.905,-2.7592;-.2427,2.5381,-2.8797;.5671,1.9999,-2.7907;.7129,.6256,4.0644;.313,1.4964,4.018;.986,-1.5501,-2.1826;.0492,-1.6245,-2.4333;-2.0793,1.1231,-1.5322;-1.477,1.6858,-2.0759;-2.224,.3149,-2.0434;-1.8368,-1.6555,-2.3577;-1.9512,-1.8246,-1.4085;-2.379,-2.2954,-2.8223;2.7168,.3876,2.2243;2.6393,-.5411,1.9913;2.1043,.4994,2.983; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1091.0528519369 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 1.859e-02 Time for diagonalization 0.016 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 0.030 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 4 211.8008096 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20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8001,-.8898,1.0389;-1.8033,-1.6043,.3702;-1.0417,-.9078,2.4055;.4518,-1.4602,.7702;-.8148,.5188,.5481;-1.398,.7535,-.277;.1203,1.0168,.4751;.058,.0303,3.6761;-.0586,3.3576,-2.415;1.0005,-1.7759,-1.2456;1.3628,1.6519,.3382;1.7253,1.4331,-.5401;1.8939,.8981,-2.2906;1.5622,-.0428,-2.304;1.963,1.2427,1.0176;2.7308,.905,-2.7592;-.2427,2.5381,-2.8797;.5671,1.9999,-2.7907;.7129,.6256,4.0644;.313,1.4964,4.018;.986,-1.5501,-2.1826;.0492,-1.6245,-2.4333;-2.0793,1.1231,-1.5322;-1.477,1.6858,-2.0759;-2.224,.3149,-2.0434;-1.8368,-1.6555,-2.3577;-1.9512,-1.8246,-1.4085;-2.379,-2.2954,-2.8223;2.7168,.3876,2.2243;2.6393,-.5411,1.9913;2.1043,.4994,2.983; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1091.0528519369 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 1.859e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.043 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 4 211.8008096 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