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:-.6918,-1.6351,-.7298;-.0528,-2.6786,-1.3455;-2.0741,-1.6976,-.8138;-.3227,-1.5427,.6248;-.2637,-.366,-1.4474;-.5943,.518,-1.0269;.7093,-.3341,-1.7554;1.3938,-1.277,1.7656;2.4715,1.5706,.2488;1.1756,.5362,2.8192;2.1799,-.3552,-2.1178;2.6566,.0479,-1.3564;-1.2434,1.7121,-.4423;-2.0615,1.7177,-.98;2.4368,-1.2806,-2.1537;-1.5334,1.4437,.4741;3.1278,.8317,.0863;3.9984,1.2355,.0969;2.0368,-.7243,2.2261;2.5784,-.3274,1.5242;.6299,1.3438,3.0249;.8108,1.5855,3.935;-3.3985,.8295,-1.9293;-3.1839,.7384,-2.8599;-3.2774,-.0565,-1.5685;-1.8633,.8404,1.9669;-1.8995,-.1144,1.8554;-1.0526,1.0112,2.4833;1.3608,2.6635,.6548;1.0841,2.4112,1.5539;.5514,2.644,.1268; 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 1092.0616088141 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 2.041e-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 0.015 sec Total time needed 0.031 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:-.6918,-1.6351,-.7298;-.0528,-2.6786,-1.3455;-2.0741,-1.6976,-.8138;-.3227,-1.5427,.6248;-.2637,-.366,-1.4474;-.5943,.518,-1.0269;.7093,-.3341,-1.7554;1.3938,-1.277,1.7656;2.4715,1.5706,.2488;1.1756,.5362,2.8192;2.1799,-.3552,-2.1178;2.6566,.0479,-1.3564;-1.2434,1.7121,-.4423;-2.0615,1.7177,-.98;2.4368,-1.2806,-2.1537;-1.5334,1.4437,.4741;3.1278,.8317,.0863;3.9984,1.2355,.0969;2.0368,-.7243,2.2261;2.5784,-.3274,1.5242;.6299,1.3438,3.0249;.8108,1.5855,3.935;-3.3985,.8295,-1.9293;-3.1839,.7384,-2.8599;-3.2774,-.0565,-1.5685;-1.8633,.8404,1.9669;-1.8995,-.1144,1.8554;-1.0526,1.0112,2.4833;1.3608,2.6635,.6548;1.0841,2.4112,1.5539;.5514,2.644,.1268; -1010.55733262 1092.06160881 -2102.61894143 -3576.61597090 1473.99702947 -2014.98013043 1004.42279781 2.00610752 60.999948141670 60.999948141670 121.999896283339 -64.260296037917 -5.530478826935 -69.790774864853 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 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-11.6983 -11.3926 -11.3353 -11.0531 -10.8301 -10.7811 -10.6453 -10.4889 -10.4674 -10.3017 -10.2215 2.0992 2.9868 3.2167 3.7813 4.1355 4.4410 4.8483 5.8229 6.2822 6.7164 6.8501 7.3189 7.6021 7.9905 8.0539 8.5588 8.7210 9.0149 9.1376 9.3140 10.0616 10.6926 11.3478 12.9622 14.5003 15.1324 20.7171 22.1514 22.2948 22.7965 22.9469 23.0167 23.1990 23.5568 23.7933 24.2855 24.4959 24.7276 25.1602 25.3756 25.4865 26.0124 26.2114 26.4297 26.7264 27.0879 27.1501 27.6950 28.2548 28.6877 28.7858 29.2271 29.4377 29.6847 30.1175 30.2839 30.4651 30.7672 31.2997 31.4035 31.6970 32.1002 32.1414 32.4476 32.6438 32.9085 33.1471 33.2804 33.4509 33.6920 34.0954 34.5317 34.7205 35.3550 35.6592 35.9047 36.3031 36.6825 36.8212 37.1080 37.1980 37.7360 38.5976 39.2291 39.8302 41.0647 41.4604 41.8695 45.3891 45.8015 45.9325 46.4547 47.2815 47.3350 47.4224 47.5640 47.6598 47.7633 47.7977 47.8757 47.9232 47.9926 48.0370 48.0828 48.1745 48.3381 48.3672 48.4582 48.5510 48.5859 48.8345 48.9156 49.0280 49.1446 49.4570 49.4724 49.8924 50.5654 51.5866 51.8294 51.9740 52.4335 52.6732 52.7621 53.2973 53.5644 54.0234 54.4326 55.1002 57.3002 59.7155 65.3259 66.5824 67.0712 67.1995 67.2783 67.6864 68.0312 69.0463 69.4128 69.6331 70.0070 70.3321 72.6145 72.7995 73.2020 73.6320 73.7223 75.1435 75.4828 75.9886 76.6560 79.6040 82.2204 88.4440 89.0205 89.7110 270.3473 686.3368 688.4217 689.8573 691.8306 692.7664 694.1349 695.3571 695.7957 698.5709 890.4825 891.7432 899.8618 -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 0.731717 -0.361692 -0.383208 -0.406964 -0.820162 0.502577 0.514396 0.453714 0.472238 0.465840 -0.863756 0.466996 -0.922389 0.466452 0.443556 0.468873 -0.888866 0.438212 -0.874414 0.448062 -0.886603 0.436896 -0.837361 0.429381 0.450247 -0.866814 0.444339 0.456250 -0.885922 0.453235 0.455173 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 4.2683 9.3617 9.3832 9.4070 8.8202 0.4974 0.4856 0.5463 0.5278 0.5342 8.8638 0.5330 8.9224 0.5335 0.5564 0.5311 8.8889 0.5618 8.8744 0.5519 8.8866 0.5631 8.8374 0.5706 0.5498 8.8668 0.5557 0.5437 8.8859 0.5468 0.5448 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 0.7317 -0.3617 -0.3832 -0.4070 -0.8202 0.5026 0.5144 0.4537 0.4722 0.4658 -0.8638 0.4670 -0.9224 0.4665 0.4436 0.4689 -0.8889 0.4382 -0.8744 0.4481 -0.8866 0.4369 -0.8374 0.4294 0.4502 -0.8668 0.4443 0.4563 -0.8859 0.4532 0.4552 3.6182 1.0499 1.0252 1.0017 1.8045 0.7708 0.7597 0.7998 0.8029 0.8086 1.6990 0.8030 1.6749 0.8034 0.7877 0.8069 1.6816 0.7903 1.6809 0.8152 1.6795 0.7919 1.6929 0.7966 0.8000 1.6873 0.7945 0.8109 1.6719 0.8127 0.8003 3.6182 1.0499 1.0252 1.0017 1.8045 0.7708 0.7597 0.7998 0.8029 0.8086 1.6990 0.8030 1.6749 0.8034 0.7877 0.8069 1.6816 0.7903 1.6809 0.8152 1.6795 0.7919 1.6929 0.7966 0.8000 1.6873 0.7945 0.8109 1.6719 0.8127 0.8003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0096 0.9376 0.8824 0.7085 0.5093 0.5298 0.2511 0.2226 0.7387 0.6002 0.1987 0.1912 0.6134 0.6511 0.7812 0.1486 0.6784 0.6147 0.1230 0.1882 0.7878 0.1048 0.7103 0.7884 0.1245 0.1145 0.7978 0.7465 0.7703 0.6848 0.6966 0.7334 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 16 19 18 19 20 21 20 27 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.013464076 -1010.461143000322 9.09707 -7.45107 1.64600 18.70426 -17.74030 0.96396 6.83389 -6.47260 0.36129 1.94141 4.93468 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:-.6913,-1.6387,-.7282;-.0531,-2.6816,-1.3459;-2.074,-1.7002,-.8094;-.3191,-1.5474,.6261;-.2651,-.3693,-1.4458;-.5951,.5148,-1.026;.7071,-.3368,-1.7539;1.3932,-1.275,1.7633;2.4683,1.5712,.2459;1.1715,.5332,2.8198;2.178,-.355,-2.1167;2.655,.0474,-1.3554;-1.2418,1.7107,-.4425;-2.0597,1.7198,-.9808;2.4386,-1.2792,-2.158;-1.534,1.4427,.4733;3.1272,.8334,.0877;3.9972,1.2386,.0984;2.0358,-.7236,2.225;2.5777,-.327,1.5231;.6318,1.3448,3.0256;.8122,1.5844,3.9365;-3.3979,.832,-1.9303;-3.1804,.7438,-2.8606;-3.2794,-.0549,-1.5712;-1.8631,.8406,1.9668;-1.8973,-.1135,1.8541;-1.0534,1.0107,2.4848;1.3621,2.6658,.655;1.0844,2.4141,1.5539;.5533,2.6457,.1258; 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 1091.9161174519 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 2.040e-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 0.028 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:-.6913,-1.6387,-.7282;-.0531,-2.6816,-1.3459;-2.074,-1.7002,-.8094;-.3191,-1.5474,.6261;-.2651,-.3693,-1.4458;-.5951,.5148,-1.026;.7071,-.3368,-1.7539;1.3932,-1.275,1.7633;2.4683,1.5712,.2459;1.1715,.5332,2.8198;2.178,-.355,-2.1167;2.655,.0474,-1.3554;-1.2418,1.7107,-.4425;-2.0597,1.7198,-.9808;2.4386,-1.2792,-2.158;-1.534,1.4427,.4733;3.1272,.8334,.0877;3.9972,1.2386,.0984;2.0358,-.7236,2.225;2.5777,-.327,1.5231;.6318,1.3448,3.0256;.8122,1.5844,3.9365;-3.3979,.832,-1.9303;-3.1804,.7438,-2.8606;-3.2794,-.0549,-1.5712;-1.8631,.8406,1.9668;-1.8973,-.1135,1.8541;-1.0534,1.0107,2.4848;1.3621,2.6658,.655;1.0844,2.4141,1.5539;.5533,2.6457,.1258; -1010.55727154 1091.91611745 -2102.47338900 -3576.32463101 1473.85124202 -2014.98171830 1004.42444675 2.00610581 60.999954175318 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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:-.6912,-1.6444,-.7259;-.0547,-2.6867,-1.346;-2.0746,-1.7042,-.8024;-.3143,-1.5541,.6278;-.2673,-.3747,-1.4437;-.5967,.5097,-1.0251;.7041,-.3414,-1.7517;1.3909,-1.2726,1.7579;2.4679,1.5758,.2488;1.1772,.537,2.8191;2.1756,-.3547,-2.1161;2.653,.0477,-1.3556;-1.239,1.7091,-.4433;-2.0578,1.7205,-.98;2.4412,-1.277,-2.1636;-1.5309,1.4436,.4732;3.1249,.8365,.0879;3.9962,1.2387,.1005;2.0329,-.7237,2.2227;2.5755,-.3252,1.5221;.6313,1.3435,3.0278;.8128,1.5841,3.9384;-3.397,.8365,-1.9331;-3.1758,.7508,-2.8628;-3.2822,-.0511,-1.5752;-1.8636,.8393,1.9654;-1.8941,-.1145,1.8524;-1.0557,1.0107,2.4858;1.3619,2.6689,.6551;1.0852,2.4168,1.554;.5532,2.6467,.1256; 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 1091.7111877059 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 2.039e-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 0.016 sec Total time needed 0.032 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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H O H O H O H H O H H O H H 4.2675 9.3613 9.3838 9.4075 8.8195 0.4974 0.4853 0.5461 0.5278 0.5342 8.8642 0.5330 8.9222 0.5337 0.5564 0.5312 8.8892 0.5619 8.8750 0.5522 8.8869 0.5634 8.8368 0.5705 0.5499 8.8666 0.5555 0.5440 8.8854 0.5468 0.5448 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 0.7325 -0.3613 -0.3838 -0.4075 -0.8195 0.5026 0.5147 0.4539 0.4722 0.4658 -0.8642 0.4670 -0.9222 0.4663 0.4436 0.4688 -0.8892 0.4381 -0.8750 0.4478 -0.8869 0.4366 -0.8368 0.4295 0.4501 -0.8666 0.4445 0.4560 -0.8854 0.4532 0.4552 3.6171 1.0505 1.0240 1.0012 1.8053 0.7709 0.7596 0.8001 0.8027 0.8087 1.6981 0.8030 1.6752 0.8034 0.7877 0.8069 1.6810 0.7904 1.6803 0.8155 1.6786 0.7922 1.6932 0.7965 0.7996 1.6876 0.7943 0.8112 1.6726 0.8128 0.8003 3.6171 1.0505 1.0240 1.0012 1.8053 0.7709 0.7596 0.8001 0.8027 0.8087 1.6981 0.8030 1.6752 0.8034 0.7877 0.8069 1.6810 0.7904 1.6803 0.8155 1.6786 0.7922 1.6932 0.7965 0.7996 1.6876 0.7943 0.8112 1.6726 0.8128 0.8003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0104 0.9379 0.8805 0.7087 0.5095 0.5306 0.2511 0.2216 0.7375 0.5996 0.1992 0.1915 0.6132 0.6514 0.7813 0.1482 0.6789 0.6149 0.1226 0.1882 0.7879 0.1051 0.7104 0.7886 0.1242 0.1140 0.7976 0.7477 0.7702 0.6855 0.6971 0.7332 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 16 19 18 19 20 21 20 27 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.013455511 -1010.461168997670 9.09005 -7.44905 1.64100 18.79252 -17.81018 0.98234 6.78367 -6.44908 0.33460 1.94160 4.93516 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:-.6925,-1.6463,-.7253;-.0573,-2.6893,-1.3454;-2.0758,-1.7052,-.7999;-.314,-1.5558,.6278;-.2681,-.3769,-1.4436;-.5971,.508,-1.0255;.7036,-.3436,-1.7513;1.3905,-1.2721,1.7585;2.4689,1.5783,.2508;1.1736,.5352,2.8195;2.1756,-.3544,-2.1168;2.6527,.0492,-1.3566;-1.2372,1.7085,-.4428;-2.0555,1.7196,-.98;2.4424,-1.2762,-2.1639;-1.5295,1.4421,.4733;3.1239,.8379,.0871;3.9959,1.2384,.1005;2.0336,-.722,2.2218;2.5746,-.3234,1.5202;.6322,1.345,3.0283;.814,1.5832,3.9392;-3.3954,.8394,-1.9347;-3.1749,.7524,-2.8643;-3.2829,-.0485,-1.5764;-1.8626,.8382,1.9655;-1.8931,-.1163,1.8533;-1.0547,1.0108,2.4854;1.3609,2.67,.6549;1.0851,2.4187,1.5543;.5519,2.6466,.1262; 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 1091.6238957797 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 2.039e-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 0.013 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 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:-.6925,-1.6463,-.7253;-.0573,-2.6893,-1.3454;-2.0758,-1.7052,-.7999;-.314,-1.5558,.6278;-.2681,-.3769,-1.4436;-.5971,.508,-1.0255;.7036,-.3436,-1.7513;1.3905,-1.2721,1.7585;2.4689,1.5783,.2508;1.1736,.5352,2.8195;2.1756,-.3544,-2.1168;2.6527,.0492,-1.3566;-1.2372,1.7085,-.4428;-2.0555,1.7196,-.98;2.4424,-1.2762,-2.1639;-1.5295,1.4421,.4733;3.1239,.8379,.0871;3.9959,1.2384,.1005;2.0336,-.722,2.2218;2.5746,-.3234,1.5202;.6322,1.345,3.0283;.814,1.5832,3.9392;-3.3954,.8394,-1.9347;-3.1749,.7524,-2.8643;-3.2829,-.0485,-1.5764;-1.8626,.8382,1.9655;-1.8931,-.1163,1.8533;-1.0547,1.0108,2.4854;1.3609,2.67,.6549;1.0851,2.4187,1.5543;.5519,2.6466,.1262; -1010.55719720 1091.62389578 -2102.18109298 -3575.74339871 1473.56230573 -2014.98230768 1004.42511048 2.00610507 60.999955724932 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-11.3379 -11.0402 -10.8236 -10.7818 -10.6555 -10.4880 -10.4544 -10.3154 -10.2320 2.1036 2.9835 3.2086 3.7823 4.1342 4.4490 4.8648 5.7910 6.2734 6.7231 6.8531 7.3113 7.6061 7.9841 8.0351 8.5621 8.7235 9.0269 9.1446 9.3171 10.0550 10.7077 11.3467 12.9501 14.5085 15.1287 20.7400 22.1425 22.3068 22.7942 22.9480 23.0315 23.1999 23.5532 23.7990 24.2894 24.4924 24.7161 25.1487 25.3743 25.4875 26.0195 26.2146 26.4303 26.7148 27.1040 27.1501 27.7047 28.2399 28.6901 28.7819 29.2209 29.4266 29.6920 30.1176 30.2634 30.4655 30.7596 31.3062 31.3973 31.6908 32.0952 32.1456 32.4394 32.6563 32.9189 33.1619 33.2985 33.4556 33.6717 34.0980 34.5370 34.7174 35.3446 35.6298 35.9060 36.2858 36.6714 36.8063 37.1080 37.1925 37.7295 38.5917 39.2326 39.7946 41.0732 41.4938 41.9000 45.3989 45.7770 45.9377 46.4697 47.2868 47.3328 47.4267 47.5742 47.6751 47.7570 47.8053 47.8746 47.9197 47.9863 48.0268 48.0915 48.1670 48.3430 48.3675 48.4559 48.5356 48.5817 48.8303 48.8988 49.0219 49.1309 49.4256 49.4854 49.8980 50.5748 51.6051 51.8497 51.9477 52.4412 52.6564 52.7676 53.3137 53.5684 54.0278 54.4254 55.1116 57.3005 59.7176 65.2644 66.6386 67.0425 67.1819 67.3054 67.6445 68.0382 69.0680 69.4164 69.6458 69.9970 70.3102 72.6124 72.7845 73.2163 73.6061 73.6965 75.1727 75.4731 76.0382 76.6507 79.6613 82.2197 88.4254 88.9942 89.7252 270.3401 686.3592 688.3740 689.8289 691.8313 692.7442 694.1580 695.3676 695.7873 698.5704 890.4721 891.7487 899.8645 -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 0.732334 -0.361201 -0.383685 -0.407509 -0.819631 0.502569 0.514655 0.453835 0.472338 0.465659 -0.864143 0.467090 -0.922156 0.466385 0.443539 0.468842 -0.889133 0.437981 -0.875171 0.447847 -0.886896 0.436584 -0.836659 0.429589 0.450017 -0.866552 0.444497 0.455982 -0.885513 0.453201 0.455301 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 4.2677 9.3612 9.3837 9.4075 8.8196 0.4974 0.4853 0.5462 0.5277 0.5343 8.8641 0.5329 8.9222 0.5336 0.5565 0.5312 8.8891 0.5620 8.8752 0.5522 8.8869 0.5634 8.8367 0.5704 0.5500 8.8666 0.5555 0.5440 8.8855 0.5468 0.5447 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 0.7323 -0.3612 -0.3837 -0.4075 -0.8196 0.5026 0.5147 0.4538 0.4723 0.4657 -0.8641 0.4671 -0.9222 0.4664 0.4435 0.4688 -0.8891 0.4380 -0.8752 0.4478 -0.8869 0.4366 -0.8367 0.4296 0.4500 -0.8666 0.4445 0.4560 -0.8855 0.4532 0.4553 3.6173 1.0506 1.0241 1.0011 1.8052 0.7710 0.7596 0.8002 0.8026 0.8088 1.6982 0.8030 1.6754 0.8034 0.7877 0.8069 1.6811 0.7905 1.6802 0.8155 1.6786 0.7922 1.6934 0.7964 0.7996 1.6876 0.7943 0.8112 1.6725 0.8127 0.8002 3.6173 1.0506 1.0241 1.0011 1.8052 0.7710 0.7596 0.8002 0.8026 0.8088 1.6982 0.8030 1.6754 0.8034 0.7877 0.8069 1.6811 0.7905 1.6802 0.8155 1.6786 0.7922 1.6934 0.7964 0.7996 1.6876 0.7943 0.8112 1.6725 0.8127 0.8002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0106 0.9384 0.8804 0.7085 0.5095 0.5307 0.2512 0.2216 0.7376 0.5995 0.1992 0.1915 0.6132 0.6515 0.7814 0.1481 0.6788 0.6148 0.1226 0.1882 0.7879 0.1053 0.7101 0.7887 0.1243 0.1138 0.7975 0.7480 0.7702 0.6854 0.6972 0.7330 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 16 19 18 19 20 21 20 27 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.013453556 -1010.461177187092 9.09716 -7.46087 1.63629 18.80329 -17.82522 0.97807 6.77892 -6.44365 0.33526 1.93558 4.91985 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:-.6943,-1.648,-.7247;-.0612,-2.692,-1.3449;-2.0774,-1.7048,-.7976;-.3141,-1.5572,.6278;-.2685,-.3794,-1.4439;-.5965,.506,-1.0255;.7034,-.3463,-1.7516;1.3895,-1.2715,1.7585;2.4663,1.578,.2478;1.1746,.5369,2.8194;2.1757,-.3542,-2.1171;2.652,.0506,-1.3569;-1.2354,1.7071,-.4423;-2.053,1.7204,-.9805;2.4445,-1.2755,-2.1636;-1.5289,1.4392,.4731;3.1233,.8386,.0873;3.9944,1.241,.1007;2.0332,-.7208,2.2206;2.5735,-.322,1.5187;.632,1.3457,3.0292;.8142,1.583,3.9401;-3.3927,.842,-1.9358;-3.1728,.7543,-2.8655;-3.2836,-.0465,-1.5779;-1.8611,.8364,1.9655;-1.8918,-.1186,1.8542;-1.0536,1.0101,2.4857;1.3608,2.6714,.6561;1.0848,2.4205,1.5556;.5519,2.647,.1274; 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 1091.6024002250 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 2.038e-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 0.013 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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H O H O H O H H O H H O H H 4.2679 9.3611 9.3835 9.4074 8.8197 0.4975 0.4855 0.5462 0.5278 0.5344 8.8641 0.5330 8.9222 0.5335 0.5565 0.5311 8.8891 0.5619 8.8753 0.5520 8.8869 0.5634 8.8366 0.5704 0.5500 8.8667 0.5555 0.5439 8.8855 0.5468 0.5448 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 0.7321 -0.3611 -0.3835 -0.4074 -0.8197 0.5025 0.5145 0.4538 0.4722 0.4656 -0.8641 0.4670 -0.9222 0.4665 0.4435 0.4689 -0.8891 0.4381 -0.8753 0.4480 -0.8869 0.4366 -0.8366 0.4296 0.4500 -0.8667 0.4445 0.4561 -0.8855 0.4532 0.4552 3.6176 1.0508 1.0244 1.0012 1.8052 0.7710 0.7598 0.8002 0.8028 0.8088 1.6982 0.8030 1.6755 0.8033 0.7876 0.8068 1.6813 0.7904 1.6800 0.8154 1.6787 0.7922 1.6934 0.7964 0.7995 1.6874 0.7943 0.8112 1.6726 0.8127 0.8003 3.6176 1.0508 1.0244 1.0012 1.8052 0.7710 0.7598 0.8002 0.8028 0.8088 1.6982 0.8030 1.6755 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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 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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 1091.5933001743 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 2.038e-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 0.053 sec Total time needed 0.070 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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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:-.6979,-1.6523,-.7233;-.069,-2.6984,-1.3441;-2.0813,-1.7048,-.7924;-.3132,-1.5607,.6279;-.2708,-.3855,-1.4459;-.5959,.5002,-1.0268;.7012,-.3526,-1.7525;1.3888,-1.2683,1.7568;2.4637,1.5824,.2485;1.1754,.5397,2.8197;2.1739,-.356,-2.1168;2.6489,.052,-1.3576;-1.23,1.7026,-.4404;-2.0471,1.7203,-.9794;2.4492,-1.2754,-2.1637;-1.5248,1.434,.4744;3.1194,.8424,.0852;3.9912,1.2435,.0997;2.0323,-.7172,2.2179;2.5711,-.3174,1.5152;.6322,1.3476,3.0315;.8144,1.5827,3.9432;-3.3886,.849,-1.94;-3.1635,.7604,-2.8685;-3.2845,-.0396,-1.5812;-1.8579,.8318,1.966;-1.8871,-.1227,1.855;-1.0516,1.0072,2.4875;1.3581,2.6751,.6572;1.0842,2.4249,1.5574;.5482,2.6464,.1296; 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 1091.5976654306 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 2.038e-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 0.015 sec Total time needed 0.032 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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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:-.6991,-1.6533,-.7238;-.0713,-2.7001,-1.3442;-2.0826,-1.7047,-.792;-.3134,-1.5609,.627;-.2717,-.3871,-1.4476;-.5953,.4983,-1.0268;.7005,-.3548,-1.7536;1.3892,-1.2673,1.7568;2.462,1.5836,.248;1.1755,.5404,2.8203;2.1735,-.3575,-2.1166;2.6477,.0517,-1.3575;-1.2284,1.7014,-.4399;-2.0464,1.7208,-.9774;2.4499,-1.2765,-2.1623;-1.5219,1.4334,.4757;3.1178,.8438,.0843;3.9895,1.245,.0983;2.0327,-.7159,2.2174;2.5707,-.3158,1.5143;.6323,1.348,3.0325;.8141,1.5827,3.9444;-3.3862,.8513,-1.9415;-3.1593,.7618,-2.8694;-3.2847,-.0374,-1.5821;-1.8568,.8303,1.9661;-1.8851,-.1243,1.8554;-1.0509,1.0067,2.4881;1.3566,2.676,.6574;1.0837,2.4261,1.558;.5463,2.6457,.1306; 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 1091.6155263926 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 2.038e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.031 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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-11.6981 -11.3881 -11.3384 -11.0429 -10.8218 -10.7802 -10.6580 -10.4841 -10.4525 -10.3162 -10.2315 2.1049 2.9828 3.2052 3.7777 4.1353 4.4626 4.8741 5.7789 6.2702 6.7232 6.8606 7.3172 7.6098 7.9865 8.0376 8.5647 8.7275 9.0247 9.1468 9.3222 10.0519 10.7105 11.3390 12.9567 14.5123 15.1382 20.7566 22.1364 22.3087 22.7842 22.9596 23.0310 23.1971 23.5565 23.7933 24.2928 24.4903 24.7160 25.1511 25.3717 25.4954 26.0195 26.2130 26.4354 26.7105 27.0971 27.1520 27.7101 28.2491 28.7006 28.7862 29.2152 29.4213 29.6983 30.1169 30.2598 30.4789 30.7684 31.3050 31.4022 31.6901 32.0851 32.1351 32.4461 32.6544 32.9269 33.1694 33.3081 33.4643 33.6571 34.0978 34.5437 34.7230 35.3332 35.6292 35.9024 36.2605 36.6886 36.8018 37.1135 37.1994 37.7345 38.6049 39.2298 39.7684 41.0786 41.5026 41.9050 45.4088 45.7636 45.9483 46.4694 47.2852 47.3321 47.4281 47.5733 47.6741 47.7532 47.8060 47.8775 47.9186 47.9861 48.0359 48.0938 48.1643 48.3419 48.3709 48.4536 48.5357 48.5870 48.8309 48.8867 49.0266 49.1245 49.4100 49.4864 49.9001 50.5946 51.6128 51.8857 51.9503 52.4380 52.6499 52.7615 53.3146 53.5912 54.0308 54.4155 55.1152 57.3148 59.6959 65.2329 66.6635 67.0378 67.1909 67.3392 67.6615 68.0499 69.0568 69.4270 69.6547 69.9966 70.3174 72.6162 72.7776 73.2278 73.6119 73.7098 75.1806 75.4797 76.0338 76.6333 79.6612 82.2060 88.4352 88.9985 89.7425 270.3411 686.3640 688.3614 689.8185 691.8367 692.7567 694.1645 695.3765 695.8027 698.5722 890.4801 891.7626 899.8867 -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 0.732181 -0.360726 -0.383488 -0.407540 -0.819608 0.502506 0.514642 0.453722 0.472316 0.465562 -0.864224 0.467115 -0.922422 0.466547 0.443349 0.469037 -0.889173 0.438100 -0.875551 0.447965 -0.886908 0.436520 -0.836296 0.429703 0.449885 -0.866845 0.444694 0.456058 -0.885571 0.452980 0.455469 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 4.2678 9.3607 9.3835 9.4075 8.8196 0.4975 0.4854 0.5463 0.5277 0.5344 8.8642 0.5329 8.9224 0.5335 0.5567 0.5310 8.8892 0.5619 8.8756 0.5520 8.8869 0.5635 8.8363 0.5703 0.5501 8.8668 0.5553 0.5439 8.8856 0.5470 0.5445 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 0.7322 -0.3607 -0.3835 -0.4075 -0.8196 0.5025 0.5146 0.4537 0.4723 0.4656 -0.8642 0.4671 -0.9224 0.4665 0.4433 0.4690 -0.8892 0.4381 -0.8756 0.4480 -0.8869 0.4365 -0.8363 0.4297 0.4499 -0.8668 0.4447 0.4561 -0.8856 0.4530 0.4555 3.6175 1.0512 1.0242 1.0011 1.8056 0.7710 0.7597 0.8003 0.8027 0.8089 1.6978 0.8029 1.6755 0.8031 0.7877 0.8067 1.6812 0.7904 1.6797 0.8155 1.6785 0.7922 1.6937 0.7964 0.7994 1.6874 0.7943 0.8113 1.6727 0.8128 0.8004 3.6175 1.0512 1.0242 1.0011 1.8056 0.7710 0.7597 0.8003 0.8027 0.8089 1.6978 0.8029 1.6755 0.8031 0.7877 0.8067 1.6812 0.7904 1.6797 0.8155 1.6785 0.7922 1.6937 0.7964 0.7994 1.6874 0.7943 0.8113 1.6727 0.8128 0.8004 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0115 0.9394 0.8800 0.7075 0.5105 0.5311 0.2504 0.2211 0.7376 0.5990 0.1998 0.1916 0.6132 0.6514 0.7817 0.1482 0.6788 0.6140 0.1224 0.1887 0.7878 0.1059 0.7095 0.7887 0.1247 0.1133 0.7974 0.7488 0.7698 0.6850 0.6979 0.7318 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 18 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 16 19 18 19 20 21 20 27 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.013456342 -1010.461206110136 9.15915 -7.51738 1.64177 18.85551 -17.87450 0.98102 6.76418 -6.42885 0.33533 1.94171 4.93544 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:-.6991,-1.6533,-.7238;-.0713,-2.7001,-1.3442;-2.0826,-1.7047,-.792;-.3134,-1.5609,.627;-.2717,-.3871,-1.4476;-.5953,.4983,-1.0268;.7005,-.3548,-1.7536;1.3892,-1.2673,1.7568;2.462,1.5836,.248;1.1755,.5404,2.8203;2.1735,-.3575,-2.1166;2.6477,.0517,-1.3575;-1.2284,1.7014,-.4399;-2.0464,1.7208,-.9774;2.4499,-1.2765,-2.1623;-1.5219,1.4334,.4757;3.1178,.8438,.0843;3.9895,1.245,.0983;2.0327,-.7159,2.2174;2.5707,-.3158,1.5143;.6323,1.348,3.0325;.8141,1.5827,3.9444;-3.3862,.8513,-1.9415;-3.1593,.7618,-2.8694;-3.2847,-.0374,-1.5821;-1.8568,.8303,1.9661;-1.8851,-.1243,1.8554;-1.0509,1.0067,2.4881;1.3566,2.676,.6574;1.0837,2.4261,1.558;.5463,2.6457,.1306; 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 1091.6155263926 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 2.038e-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 0.028 sec Total time needed 0.045 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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