Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8181,-1.7227,2.2703;2.2187,-1.58,1.3897;1.8116,-2.6726,2.3983;-3.5538,-.7076,.6217;-.8477,.7302,-3.3127;.7215,-1.8935,-1.0089;-2.0744,1.8976,-.7416;-2.589,1.2878,-.1747;-.5175,-.6431,1.3802;-.4658,-1.0848,.4936;-1.3981,2.2495,-.145;.1978,-1.0662,1.9013;-.5659,.5752,-2.4099;-1.1929,1.0851,-1.819;-3.1527,.0607,1.0349;-2.3024,-.2569,1.3888;-.24,-1.7903,-1.0198;-.4085,-1.0614,-1.646;1.9224,1.1288,-1.0951;1.4943,1.5529,-.329;1.196,1.0253,-1.7319;.241,1.8808,.9838;.4618,2.2939,1.82;-.0319,.95,1.1894;2.5632,-1.2981,-.3597;3.4197,-1.5179,-.731;2.376,-.3529,-.6274; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.6434590485 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 3.051e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8181,-1.7227,2.2703;2.2187,-1.58,1.3897;1.8116,-2.6726,2.3983;-3.5538,-.7076,.6217;-.8477,.7302,-3.3127;.7215,-1.8935,-1.0089;-2.0744,1.8976,-.7416;-2.589,1.2878,-.1747;-.5175,-.6431,1.3802;-.4658,-1.0848,.4936;-1.3981,2.2495,-.145;.1978,-1.0662,1.9013;-.5659,.5752,-2.4099;-1.1929,1.0851,-1.819;-3.1527,.0607,1.0349;-2.3024,-.2569,1.3888;-.24,-1.7903,-1.0198;-.4085,-1.0614,-1.646;1.9224,1.1288,-1.0951;1.4943,1.5529,-.329;1.196,1.0253,-1.7319;.241,1.8808,.9838;.4618,2.2939,1.82;-.0319,.95,1.1894;2.5632,-1.2981,-.3597;3.4197,-1.5179,-.731;2.376,-.3529,-.6274; -686.55006815 616.64345905 -1303.19352720 -2175.85687043 872.66334323 -1368.92735446 682.37728631 2.00611507 45.000057380568 45.000057380568 90.000114761136 -45.098213824844 -4.023774096779 -49.121987921623 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.8641 -11.7500 -11.0942 -10.2947 -10.2314 -10.1995 -10.0545 -9.9478 -9.8839 -9.7931 -9.6754 -9.6193 2.5063 3.4789 3.8287 4.0250 4.2915 5.5921 6.0154 6.1785 6.5512 7.7261 8.2000 8.3304 8.5498 9.0294 9.3275 9.6914 9.7605 10.0259 21.3726 22.3944 22.7426 22.9696 23.4676 23.5791 23.8506 24.1892 24.7811 24.9689 25.1720 25.4809 26.0131 26.1703 26.4437 26.6881 27.0816 27.2989 27.5619 28.2563 28.4302 28.9568 29.1114 29.6918 29.9207 30.2109 30.3958 30.8387 31.2095 31.5904 32.0766 32.4949 32.8273 32.9343 33.3233 34.1637 34.2712 34.6948 34.9319 36.0909 36.6985 37.2317 37.4188 38.4773 39.2167 46.7068 47.3105 47.9065 48.1299 48.2201 48.3191 48.3703 48.4355 48.5070 48.5459 48.5814 48.6749 48.7059 48.7763 48.8278 48.9004 48.9718 49.0239 49.0628 49.1370 49.2820 49.3904 49.5059 50.0286 50.6284 50.8365 51.6043 52.0473 53.3100 53.5457 53.7556 54.0473 54.2551 54.5019 54.6142 55.9559 67.2907 67.7838 68.1517 68.2476 68.4711 69.7919 69.9148 70.3297 71.4498 73.6409 73.8620 73.9411 74.3018 74.5294 75.0876 76.3502 76.5158 76.6442 687.3225 687.9791 690.5231 691.5900 693.5634 694.2067 695.5402 696.0059 697.0440 -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 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 -0.862975 0.451554 0.417920 0.419272 0.428785 0.434559 -0.891169 0.450523 -0.934708 0.450917 0.441902 0.459819 -0.891773 0.465484 -0.858325 0.457184 -0.887377 0.449329 -0.895951 0.451143 0.444012 -0.884603 0.428111 0.458610 -0.892568 0.425859 0.464466 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 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 8.8630 0.5484 0.5821 0.5807 0.5712 0.5654 8.8912 0.5495 8.9347 0.5491 0.5581 0.5402 8.8918 0.5345 8.8583 0.5428 8.8874 0.5507 8.8960 0.5489 0.5560 8.8846 0.5719 0.5414 8.8926 0.5741 0.5355 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 -0.8630 0.4516 0.4179 0.4193 0.4288 0.4346 -0.8912 0.4505 -0.9347 0.4509 0.4419 0.4598 -0.8918 0.4655 -0.8583 0.4572 -0.8874 0.4493 -0.8960 0.4511 0.4440 -0.8846 0.4281 0.4586 -0.8926 0.4259 0.4645 1.6647 0.8175 0.8056 0.8047 0.7983 0.8231 1.6648 0.8221 1.6492 0.8267 0.8149 0.8142 1.6657 0.8105 1.6715 0.8071 1.6621 0.8190 1.6600 0.8162 0.8198 1.6674 0.7993 0.8161 1.6582 0.8005 0.8121 1.6647 0.8175 0.8056 0.8047 0.7983 0.8231 1.6648 0.8221 1.6492 0.8267 0.8149 0.8142 1.6657 0.8105 1.6715 0.8071 1.6621 0.8190 1.6600 0.8162 0.8198 1.6674 0.7993 0.8161 1.6582 0.8005 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6848 0.8061 0.1446 0.1296 0.8052 0.7947 0.7364 0.6818 0.7321 0.2035 0.1411 0.6325 0.6674 0.1094 0.1771 0.1881 0.6042 0.1246 0.1039 0.6953 0.6928 0.6967 0.7152 0.1994 0.1208 0.7961 0.6300 0.7977 0.6081 0 1 0 2 0 11 1 24 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 8 15 8 23 9 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 18 26 19 21 21 22 21 23 24 25 24 26 -0.010947061 -686.477963524443 0.93130 -0.16302 0.76828 -0.99638 0.19181 -0.80457 -0.34031 0.07136 -0.26896 1.14452 2.90914 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8181,-1.7227,2.2703;2.2185,-1.5791,1.3897;1.8125,-2.6726,2.3977;-3.5548,-.7079,.6234;-.8475,.7301,-3.313;.7217,-1.8927,-1.0087;-2.0752,1.8977,-.7417;-2.5898,1.2874,-.1747;-.5181,-.643,1.3805;-.467,-1.0846,.4938;-1.3981,2.2495,-.1458;.1973,-1.066,1.9015;-.5666,.5752,-2.41;-1.192,1.0881,-1.8202;-3.1542,.0599,1.0349;-2.3035,-.2568,1.3888;-.24,-1.7906,-1.0198;-.4093,-1.0616,-1.6456;1.923,1.1281,-1.0954;1.4947,1.5514,-.3288;1.1968,1.0249,-1.7325;.2387,1.8813,.9837;.4616,2.294,1.8197;-.0254,.9479,1.1888;2.5632,-1.2992,-.3611;3.4204,-1.5163,-.7313;2.3764,-.3526,-.6235; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.5758551129 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 3.053e-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 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8181,-1.7227,2.2703;2.2185,-1.5791,1.3897;1.8125,-2.6726,2.3977;-3.5548,-.7079,.6234;-.8475,.7301,-3.313;.7217,-1.8927,-1.0087;-2.0752,1.8977,-.7417;-2.5898,1.2874,-.1747;-.5181,-.643,1.3805;-.467,-1.0846,.4938;-1.3981,2.2495,-.1458;.1973,-1.066,1.9015;-.5666,.5752,-2.41;-1.192,1.0881,-1.8202;-3.1542,.0599,1.0349;-2.3035,-.2568,1.3888;-.24,-1.7906,-1.0198;-.4093,-1.0616,-1.6456;1.923,1.1281,-1.0954;1.4947,1.5514,-.3288;1.1968,1.0249,-1.7325;.2387,1.8813,.9837;.4616,2.294,1.8197;-.0254,.9479,1.1888;2.5632,-1.2992,-.3611;3.4204,-1.5163,-.7313;2.3764,-.3526,-.6235; -686.55004204 616.57585511 -1303.12589715 -2175.71782978 872.59193263 -1368.92936170 682.37931966 2.00611203 45.000055468871 45.000055468871 90.000110937743 -45.098464738945 -4.023755592175 -49.122220331120 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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75.0504 76.3373 76.5083 76.6474 687.3211 687.9755 690.5194 691.5812 693.5570 694.2072 695.5333 696.0022 697.0372 -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 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 -0.863023 0.451378 0.418069 0.419404 0.428732 0.434641 -0.891320 0.450558 -0.934507 0.450868 0.442069 0.459754 -0.891798 0.465480 -0.858459 0.457193 -0.887435 0.449366 -0.895749 0.450811 0.444060 -0.884486 0.428105 0.458443 -0.892550 0.426056 0.464340 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 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 8.8630 0.5486 0.5819 0.5806 0.5713 0.5654 8.8913 0.5494 8.9345 0.5491 0.5579 0.5402 8.8918 0.5345 8.8585 0.5428 8.8874 0.5506 8.8957 0.5492 0.5559 8.8845 0.5719 0.5416 8.8926 0.5739 0.5357 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 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24 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 8 15 8 23 9 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 18 26 19 21 21 22 21 23 24 25 24 26 -0.010945510 -686.477963517891 0.94421 -0.16485 0.77936 -0.99081 0.18947 -0.80134 -0.33581 0.07025 -0.26556 1.14894 2.92037 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8187,-1.7224,2.2707;2.219,-1.5793,1.3901;1.8129,-2.6723,2.3982;-3.5559,-.7081,.625;-.8481,.7308,-3.3131;.7224,-1.892,-1.0092;-2.0751,1.8984,-.7417;-2.5908,1.2881,-.1753;-.5177,-.6435,1.3805;-.467,-1.0852,.4939;-1.3973,2.2488,-.1456;.1974,-1.0665,1.9019;-.5659,.5767,-2.4102;-1.1936,1.086,-1.8199;-3.1552,.0596,1.0346;-2.3043,-.2562,1.3886;-.2394,-1.7903,-1.0202;-.4093,-1.0612,-1.6457;1.924,1.1279,-1.0956;1.4958,1.5517,-.3292;1.1979,1.0249,-1.7329;.241,1.8803,.9839;.4618,2.2938,1.8201;-.0326,.95,1.1898;2.5644,-1.2989,-.3605;3.4207,-1.5178,-.7311;2.3776,-.3538,-.6268; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.5015545384 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 3.052e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 143.9946 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75.0888 76.3503 76.5115 76.6356 687.3212 687.9771 690.5206 691.5860 693.5522 694.1998 695.5319 695.9957 697.0302 -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 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 -0.862948 0.451492 0.417944 0.419537 0.428715 0.434595 -0.891153 0.450505 -0.934659 0.450918 0.441925 0.459791 -0.891726 0.465401 -0.858506 0.457033 -0.887379 0.449239 -0.895863 0.451080 0.444062 -0.884567 0.428102 0.458623 -0.892546 0.425946 0.464439 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 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 8.8629 0.5485 0.5821 0.5805 0.5713 0.5654 8.8912 0.5495 8.9347 0.5491 0.5581 0.5402 8.8917 0.5346 8.8585 0.5430 8.8874 0.5508 8.8959 0.5489 0.5559 8.8846 0.5719 0.5414 8.8925 0.5741 0.5356 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 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0 11 1 24 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 8 15 8 23 9 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 18 26 19 21 21 22 21 23 24 25 24 26 -0.010941721 -686.477967136814 0.92959 -0.16238 0.76721 -0.99366 0.19026 -0.80340 -0.33620 0.07047 -0.26574 1.14222 2.90330 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8187,-1.7223,2.2709;2.2192,-1.5793,1.3904;1.8132,-2.6722,2.3986;-3.5575,-.708,.6254;-.8482,.731,-3.3135;.7225,-1.8923,-1.0089;-2.0753,1.8982,-.7415;-2.5911,1.288,-.1755;-.5182,-.6437,1.3806;-.4669,-1.0852,.4941;-1.3981,2.249,-.145;.197,-1.0663,1.9021;-.5662,.5766,-2.4106;-1.1928,1.0874,-1.8204;-3.1552,.0599,1.0348;-2.305,-.2569,1.3891;-.2393,-1.79,-1.0202;-.4084,-1.0612,-1.6461;1.9241,1.1282,-1.0956;1.4957,1.5516,-.3291;1.1981,1.0251,-1.7328;.2397,1.8805,.9837;.4615,2.2938,1.8197;-.0293,.9488,1.1893;2.5646,-1.299,-.3604;3.4209,-1.5184,-.7311;2.3779,-.354,-.6276; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.4720134994 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 3.053e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 143.9946 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11 1 24 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 8 15 8 23 9 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 18 26 19 21 21 22 21 23 24 25 24 26 -0.010940289 -686.477960532831 0.93470 -0.16326 0.77145 -0.99524 0.19047 -0.80477 -0.33702 0.07090 -0.26612 1.14613 2.91322 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 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correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.4028507928 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 3.057e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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 4 143.9946 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2 0 11 1 24 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 8 15 8 23 9 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 18 26 19 21 21 22 21 23 24 25 24 26 -0.010938773 -686.477969221469 0.93399 -0.16271 0.77128 -0.99006 0.18941 -0.80065 -0.33261 0.06975 -0.26286 1.14237 2.90368 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8192,-1.722,2.2712;2.2195,-1.579,1.3906;1.8139,-2.6718,2.3989;-3.5592,-.7081,.6265;-.8485,.7316,-3.3137;.7231,-1.8915,-1.0093;-2.0758,1.8982,-.7413;-2.5917,1.2882,-.1752;-.5187,-.6439,1.3809;-.4676,-1.0853,.4943;-1.398,2.2484,-.1453;.1966,-1.0665,1.9022;-.566,.5775,-2.411;-1.1931,1.0874,-1.8207;-3.1571,.0597,1.0357;-2.3064,-.2566,1.3893;-.2387,-1.7898,-1.0204;-.4085,-1.0608,-1.6459;1.9251,1.1278,-1.096;1.4967,1.551,-.3294;1.1991,1.0253,-1.7334;.2403,1.88,.9833;.4611,2.2936,1.8194;-.0299,.9487,1.1891;2.5652,-1.2998,-.361;3.4217,-1.5186,-.7315;2.3787,-.3543,-.6265; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.3764522222 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 3.056e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8192,-1.722,2.2712;2.2195,-1.579,1.3906;1.8139,-2.6718,2.3989;-3.5592,-.7081,.6265;-.8485,.7316,-3.3137;.7231,-1.8915,-1.0093;-2.0758,1.8982,-.7413;-2.5917,1.2882,-.1752;-.5187,-.6439,1.3809;-.4676,-1.0853,.4943;-1.398,2.2484,-.1453;.1966,-1.0665,1.9022;-.566,.5775,-2.411;-1.1931,1.0874,-1.8207;-3.1571,.0597,1.0357;-2.3064,-.2566,1.3893;-.2387,-1.7898,-1.0204;-.4085,-1.0608,-1.6459;1.9251,1.1278,-1.096;1.4967,1.551,-.3294;1.1991,1.0253,-1.7334;.2403,1.88,.9833;.4611,2.2936,1.8194;-.0299,.9487,1.1891;2.5652,-1.2998,-.361;3.4217,-1.5186,-.7315;2.3787,-.3543,-.6265; -686.54998234 616.37645222 -1302.92643456 -2175.32064440 872.39420984 -1368.92965164 682.37966930 2.00611143 45.000056578981 45.000056578981 90.000113157961 -45.098494984795 -4.023644284740 -49.122139269535 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 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-11.9154 -11.8661 -11.7495 -11.0951 -10.2980 -10.2305 -10.1984 -10.0554 -9.9496 -9.8848 -9.7959 -9.6742 -9.6184 2.5051 3.4794 3.8288 4.0293 4.2927 5.5910 6.0142 6.1742 6.5484 7.7214 8.1948 8.3259 8.5407 9.0210 9.3223 9.6860 9.7566 10.0186 21.3848 22.4073 22.7539 22.9735 23.4748 23.5833 23.8564 24.1902 24.7882 24.9751 25.1747 25.4829 26.0268 26.1713 26.4484 26.6940 27.0854 27.2944 27.5636 28.2523 28.4296 28.9512 29.1056 29.6828 29.9140 30.2026 30.3828 30.8261 31.2008 31.5861 32.0752 32.4930 32.8215 32.9377 33.3190 34.1531 34.2693 34.6897 34.9104 36.0802 36.7015 37.2465 37.4023 38.4735 39.2109 46.7080 47.3051 47.9014 48.1290 48.2187 48.3182 48.3684 48.4356 48.5087 48.5470 48.5822 48.6736 48.7036 48.7746 48.8289 48.8985 48.9673 49.0259 49.0620 49.1318 49.2805 49.3860 49.5041 50.0315 50.6352 50.8386 51.6157 52.0493 53.3147 53.5433 53.7592 54.0517 54.2554 54.5042 54.6171 55.9566 67.2946 67.7659 68.1299 68.2396 68.4678 69.7887 69.9206 70.3292 71.4252 73.6518 73.8552 73.9429 74.2859 74.5057 75.0681 76.3329 76.5009 76.6281 687.3193 687.9729 690.5159 691.5771 693.5443 694.1973 695.5247 695.9901 697.0229 -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 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 -0.862923 0.451376 0.417965 0.419465 0.428702 0.434647 -0.891179 0.450498 -0.934493 0.450917 0.441953 0.459718 -0.891716 0.465385 -0.858481 0.457066 -0.887405 0.449227 -0.895739 0.450975 0.444043 -0.884505 0.428101 0.458501 -0.892464 0.425983 0.464384 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 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 8.8629 0.5486 0.5820 0.5805 0.5713 0.5654 8.8912 0.5495 8.9345 0.5491 0.5580 0.5403 8.8917 0.5346 8.8585 0.5429 8.8874 0.5508 8.8957 0.5490 0.5560 8.8845 0.5719 0.5415 8.8925 0.5740 0.5356 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 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12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 8 15 8 23 9 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 18 26 19 21 21 22 21 23 24 25 24 26 -0.010937309 -686.477983076142 0.93292 -0.16261 0.77031 -0.99370 0.18985 -0.80384 -0.33574 0.07016 -0.26558 1.14458 2.90930 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8195,-1.7217,2.2709;2.2197,-1.5797,1.3901;1.814,-2.6715,2.3994;-3.5602,-.7076,.6272;-.8483,.732,-3.314;.723,-1.8922,-1.0091;-2.0757,1.8983,-.7413;-2.592,1.2882,-.1756;-.5189,-.6441,1.381;-.4674,-1.0855,.4944;-1.3984,2.2485,-.1447;.1966,-1.0662,1.9024;-.5661,.5775,-2.4112;-1.1926,1.088,-1.821;-3.1572,.06,1.036;-2.307,-.2573,1.39;-.2387,-1.7896,-1.0205;-.4076,-1.0608,-1.6464;1.9253,1.1277,-1.0957;1.4968,1.5519,-.3298;1.1997,1.0248,-1.7334;.2401,1.8798,.9831;.461,2.2935,1.8191;-.0303,.9487,1.189;2.565,-1.3005,-.3621;3.4225,-1.5178,-.7312;2.3786,-.3547,-.6262; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.3600925894 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 3.056e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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 4 143.9946 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6 7 6 10 6 13 7 14 8 9 8 11 8 15 8 23 9 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 18 26 19 21 21 22 21 23 24 25 24 26 -0.010935991 -686.477972745028 0.93337 -0.16258 0.77079 -0.99227 0.18996 -0.80231 -0.33291 0.07024 -0.26268 1.14316 2.90568 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8194,-1.7219,2.2712;2.2198,-1.5788,1.3907;1.8142,-2.6718,2.3988;-3.5602,-.7077,.6272;-.8484,.732,-3.314;.7234,-1.8916,-1.0093;-2.0759,1.8982,-.7413;-2.592,1.2884,-.1753;-.5191,-.6442,1.381;-.4675,-1.0853,.4943;-1.3983,2.2484,-.1451;.1964,-1.0663,1.9023;-.5658,.5776,-2.4113;-1.1929,1.0873,-1.8209;-3.1577,.0601,1.0364;-2.3072,-.2566,1.3901;-.2384,-1.7897,-1.0206;-.408,-1.0608,-1.6462;1.9256,1.1278,-1.0958;1.4972,1.5512,-.3294;1.1998,1.0251,-1.7332;.2398,1.8799,.9829;.4608,2.2935,1.819;-.03,.9485,1.1888;2.5653,-1.3004,-.3618;3.4222,-1.5184,-.7321;2.379,-.3546,-.6259; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.3307776914 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 3.057e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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 4 143.9946 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-11.9156 -11.8668 -11.7498 -11.0956 -10.2985 -10.2317 -10.1988 -10.0565 -9.9508 -9.8844 -9.7968 -9.6743 -9.6184 2.5041 3.4790 3.8284 4.0287 4.2925 5.5910 6.0138 6.1726 6.5477 7.7186 8.1921 8.3251 8.5385 9.0192 9.3191 9.6839 9.7543 10.0164 21.3835 22.4084 22.7539 22.9733 23.4746 23.5840 23.8559 24.1892 24.7888 24.9756 25.1758 25.4829 26.0274 26.1719 26.4485 26.6948 27.0849 27.2935 27.5637 28.2524 28.4301 28.9508 29.1045 29.6823 29.9130 30.2011 30.3815 30.8221 31.1964 31.5840 32.0737 32.4919 32.8215 32.9366 33.3178 34.1497 34.2686 34.6888 34.9062 36.0765 36.7018 37.2471 37.3988 38.4721 39.2096 46.7079 47.3035 47.9001 48.1282 48.2173 48.3165 48.3668 48.4352 48.5089 48.5468 48.5824 48.6726 48.7025 48.7740 48.8286 48.8980 48.9652 49.0259 49.0612 49.1309 49.2803 49.3856 49.5044 50.0301 50.6352 50.8393 51.6147 52.0502 53.3148 53.5428 53.7569 54.0523 54.2555 54.5046 54.6172 55.9564 67.2898 67.7618 68.1276 68.2337 68.4643 69.7865 69.9160 70.3274 71.4230 73.6472 73.8540 73.9388 74.2837 74.5018 75.0622 76.3254 76.4958 76.6245 687.3179 687.9708 690.5139 691.5733 693.5389 694.1958 695.5213 695.9873 697.0198 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 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 -0.862900 0.451334 0.417984 0.419460 0.428695 0.434654 -0.891186 0.450470 -0.934447 0.450934 0.441972 0.459689 -0.891702 0.465386 -0.858446 0.457016 -0.887428 0.449222 -0.895696 0.450966 0.444030 -0.884486 0.428093 0.458484 -0.892427 0.425989 0.464342 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 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 8.8629 0.5487 0.5820 0.5805 0.5713 0.5653 8.8912 0.5495 8.9344 0.5491 0.5580 0.5403 8.8917 0.5346 8.8584 0.5430 8.8874 0.5508 8.8957 0.5490 0.5560 8.8845 0.5719 0.5415 8.8924 0.5740 0.5357 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 -0.8629 0.4513 0.4180 0.4195 0.4287 0.4347 -0.8912 0.4505 -0.9344 0.4509 0.4420 0.4597 -0.8917 0.4654 -0.8584 0.4570 -0.8874 0.4492 -0.8957 0.4510 0.4440 -0.8845 0.4281 0.4585 -0.8924 0.4260 0.4643 1.6646 0.8176 0.8056 0.8045 0.7984 0.8231 1.6646 0.8221 1.6493 0.8267 0.8149 0.8143 1.6655 0.8106 1.6712 0.8072 1.6620 0.8191 1.6602 0.8162 0.8197 1.6674 0.7993 0.8163 1.6584 0.8004 0.8122 1.6646 0.8176 0.8056 0.8045 0.7984 0.8231 1.6646 0.8221 1.6493 0.8267 0.8149 0.8143 1.6655 0.8106 1.6712 0.8072 1.6620 0.8191 1.6602 0.8162 0.8197 1.6674 0.7993 0.8163 1.6584 0.8004 0.8122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6853 0.8061 0.1441 0.1293 0.8050 0.7948 0.7362 0.6824 0.7318 0.2031 0.1404 0.6329 0.6679 0.1089 0.1771 0.1878 0.6047 0.1243 0.1035 0.6959 0.6932 0.6971 0.7155 0.1990 0.1205 0.7962 0.6302 0.7976 0.6087 0 1 0 2 0 11 1 24 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 8 15 8 23 9 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 18 26 19 21 21 22 21 23 24 25 24 26 -0.010935763 -686.477967929022 0.93373 -0.16246 0.77127 -0.99237 0.18980 -0.80257 -0.33444 0.07020 -0.26424 1.14403 2.90789 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8196,-1.7216,2.2711;2.2198,-1.5794,1.3904;1.8144,-2.6714,2.3996;-3.561,-.7078,.6281;-.8481,.732,-3.3141;.7235,-1.8916,-1.0094;-2.0761,1.8983,-.7413;-2.5921,1.2881,-.1756;-.5191,-.6442,1.3809;-.4678,-1.0855,.4943;-1.3983,2.248,-.145;.1963,-1.0666,1.9021;-.566,.5776,-2.4113;-1.1924,1.0883,-1.8212;-3.1579,.0601,1.0365;-2.3074,-.2567,1.3899;-.2383,-1.7897,-1.0206;-.4079,-1.0608,-1.6461;1.9257,1.1278,-1.0961;1.4973,1.5508,-.3294;1.1998,1.0258,-1.7335;.24,1.8798,.983;.4606,2.2934,1.8192;-.0305,.9486,1.1888;2.5656,-1.3002,-.3616;3.4223,-1.5189,-.732;2.3794,-.3546,-.6266; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.3147511237 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 3.057e-02 Time for diagonalization 0.009 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 0.030 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8196,-1.7216,2.2711;2.2198,-1.5794,1.3904;1.8144,-2.6714,2.3996;-3.561,-.7078,.6281;-.8481,.732,-3.3141;.7235,-1.8916,-1.0094;-2.0761,1.8983,-.7413;-2.5921,1.2881,-.1756;-.5191,-.6442,1.3809;-.4678,-1.0855,.4943;-1.3983,2.248,-.145;.1963,-1.0666,1.9021;-.566,.5776,-2.4113;-1.1924,1.0883,-1.8212;-3.1579,.0601,1.0365;-2.3074,-.2567,1.3899;-.2383,-1.7897,-1.0206;-.4079,-1.0608,-1.6461;1.9257,1.1278,-1.0961;1.4973,1.5508,-.3294;1.1998,1.0258,-1.7335;.24,1.8798,.983;.4606,2.2934,1.8192;-.0305,.9486,1.1888;2.5656,-1.3002,-.3616;3.4223,-1.5189,-.732;2.3794,-.3546,-.6266; -686.54994905 616.31475112 -1302.86470018 -2175.19834922 872.33364904 -1368.92906651 682.37911746 2.00611219 45.000057311225 45.000057311225 90.000114622449 -45.098468007072 -4.023606770548 -49.122074777620 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 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75.0659 76.3288 76.4968 76.6254 687.3187 687.9727 690.5145 691.5752 693.5408 694.1966 695.5214 695.9866 697.0203 -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 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 -0.862895 0.451359 0.417948 0.419464 0.428684 0.434634 -0.891187 0.450464 -0.934432 0.450936 0.441961 0.459675 -0.891682 0.465377 -0.858434 0.457000 -0.887431 0.449239 -0.895681 0.450973 0.444005 -0.884490 0.428101 0.458491 -0.892420 0.425973 0.464367 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 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 8.8629 0.5486 0.5821 0.5805 0.5713 0.5654 8.8912 0.5495 8.9344 0.5491 0.5580 0.5403 8.8917 0.5346 8.8584 0.5430 8.8874 0.5508 8.8957 0.5490 0.5560 8.8845 0.5719 0.5415 8.8924 0.5740 0.5356 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 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12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 8 15 8 23 9 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 18 26 19 21 21 22 21 23 24 25 24 26 -0.010934825 -686.477970297152 0.93278 -0.16239 0.77039 -0.99378 0.18998 -0.80380 -0.33446 0.07017 -0.26429 1.14431 2.90861 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8196,-1.7216,2.2711;2.2198,-1.5794,1.3904;1.8144,-2.6714,2.3996;-3.561,-.7078,.6281;-.8481,.732,-3.3141;.7235,-1.8916,-1.0094;-2.0761,1.8983,-.7413;-2.5921,1.2881,-.1756;-.5191,-.6442,1.3809;-.4678,-1.0855,.4943;-1.3983,2.248,-.145;.1963,-1.0666,1.9021;-.566,.5776,-2.4113;-1.1924,1.0883,-1.8212;-3.1579,.0601,1.0365;-2.3074,-.2567,1.3899;-.2383,-1.7897,-1.0206;-.4079,-1.0608,-1.6461;1.9257,1.1278,-1.0961;1.4973,1.5508,-.3294;1.1998,1.0258,-1.7335;.24,1.8798,.983;.4606,2.2934,1.8192;-.0305,.9486,1.1888;2.5656,-1.3002,-.3616;3.4223,-1.5189,-.732;2.3794,-.3546,-.6266; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.3147511237 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 3.057e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 143.9946 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75.0653 76.3282 76.4963 76.6250 687.3185 687.9720 690.5142 691.5745 693.5402 694.1964 695.5214 695.9865 697.0195 -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 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 -0.862897 0.451364 0.417950 0.419465 0.428686 0.434622 -0.891171 0.450460 -0.934434 0.450943 0.441947 0.459671 -0.891689 0.465375 -0.858431 0.456991 -0.887423 0.449243 -0.895666 0.450968 0.443993 -0.884489 0.428105 0.458495 -0.892423 0.425975 0.464371 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 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 8.8629 0.5486 0.5821 0.5805 0.5713 0.5654 8.8912 0.5495 8.9344 0.5491 0.5581 0.5403 8.8917 0.5346 8.8584 0.5430 8.8874 0.5508 8.8957 0.5490 0.5560 8.8845 0.5719 0.5415 8.8924 0.5740 0.5356 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 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