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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0052,-1.6153,.6421;-2.6915,-2.2764,.7671;-1.8073,-1.5765,-.3344;.7502,1.2071,1.3157;.8255,.4003,-3.5239;-.4734,-2.0143,1.4687;2.7763,-.0706,-1.1884;2.5883,-.0619,-.2332;.0172,1.8865,1.1803;-.8906,1.4827,1.478;3.449,-.7364,-1.344;-.0323,2.1795,.1863;.6182,.33,-2.5877;1.4717,.1086,-2.1211;1.8215,.0405,1.4394;2.4165,.1867,2.1818;.4215,-2.0694,1.8593;.7418,-2.963,1.7218;-2.1174,.794,1.849;-2.2339,-.0801,1.4164;-2.9537,1.2649,1.829;-1.3468,-1.5214,-1.8825;-.6624,-.8888,-2.1713;-2.0079,-1.5528,-2.5782;-.1727,2.5099,-1.2231;.2341,3.3272,-1.5224;.1064,1.7861,-1.8302;1.3285,-.8181,1.6231; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 613.8198882169 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 2.347e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.030 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0052,-1.6153,.6421;-2.6915,-2.2764,.7671;-1.8073,-1.5765,-.3344;.7502,1.2071,1.3157;.8255,.4003,-3.5239;-.4734,-2.0143,1.4687;2.7763,-.0706,-1.1884;2.5883,-.0619,-.2332;.0172,1.8865,1.1803;-.8906,1.4827,1.478;3.449,-.7364,-1.344;-.0323,2.1795,.1863;.6182,.33,-2.5877;1.4717,.1086,-2.1211;1.8215,.0405,1.4394;2.4165,.1867,2.1818;.4215,-2.0694,1.8593;.7418,-2.963,1.7218;-2.1174,.794,1.849;-2.2339,-.0801,1.4164;-2.9537,1.2649,1.829;-1.3468,-1.5214,-1.8825;-.6624,-.8888,-2.1713;-2.0079,-1.5528,-2.5782;-.1727,2.5099,-1.2231;.2341,3.3272,-1.5224;.1064,1.7861,-1.8302;1.3285,-.8181,1.6231; -686.93609049 613.81988822 -1300.75597871 -2157.03217023 856.27619152 -1369.66204451 682.72595402 2.00616666 45.000030483110 45.000030483110 90.000060966220 -45.148264927064 -4.029066890808 -49.177331817872 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 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 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-19.8806 -19.8224 -19.7585 -17.4854 -17.1700 -16.7988 -16.5545 -15.9495 -15.6163 -15.4653 -15.4438 -15.0340 -14.3620 -14.2072 -14.0774 -14.0406 -13.9828 -13.7088 -13.7044 -13.5874 -0.9814 -0.1446 0.0542 0.5028 0.8644 1.0887 1.2253 1.4683 2.8761 3.8174 3.9536 4.1295 4.8389 5.0326 5.8909 6.0049 6.3154 6.7939 7.0091 17.3629 17.6892 18.1137 19.0333 19.0842 19.5304 19.7178 19.9678 20.2195 20.5372 20.8418 21.3242 21.8500 22.0947 22.3196 22.5780 22.7464 22.8949 23.1102 23.3134 23.7767 24.0983 24.2217 24.4360 24.8311 26.6368 26.8105 27.0395 27.2352 27.5070 27.9704 28.3307 28.6377 29.0368 29.2305 29.3551 30.0059 30.2202 30.4834 30.6506 31.1024 31.4552 31.7322 33.2595 35.7224 36.2492 42.6334 43.1697 43.2178 43.7771 44.0946 44.2549 44.3696 44.3988 44.4681 44.4875 44.5422 44.6462 44.7288 44.8193 44.9038 44.9850 45.0276 45.1308 45.1430 45.1793 45.2597 45.6112 45.7070 46.2903 46.6927 47.1597 47.6771 48.2202 48.8746 49.1621 49.7608 50.0358 50.1942 50.6605 50.7758 64.2796 64.7748 64.8137 65.5242 65.7732 65.9724 66.0473 66.4105 69.0915 69.3903 69.8856 70.1307 70.2616 70.7115 72.8384 73.2776 73.6944 74.8919 76.3430 683.2156 685.2498 686.2404 688.6673 689.9268 691.6448 691.9249 692.1063 694.2469 1.0000000 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 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 H -0.890357 0.452027 0.484441 0.496384 0.451386 0.468480 -0.870662 0.464126 -0.889922 0.507983 0.446230 0.503435 -0.887531 0.482658 -0.893884 0.460586 -0.873914 0.446129 -0.873022 0.477872 0.457106 -0.875965 0.466486 0.442618 -0.873597 0.456599 0.474934 0.489371 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 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 H 8.8904 0.5480 0.5156 0.5036 0.5486 0.5315 8.8707 0.5359 8.8899 0.4920 0.5538 0.4966 8.8875 0.5173 8.8939 0.5394 8.8739 0.5539 8.8730 0.5221 0.5429 8.8760 0.5335 0.5574 8.8736 0.5434 0.5251 0.5106 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 1.0000 -0.8904 0.4520 0.4844 0.4964 0.4514 0.4685 -0.8707 0.4641 -0.8899 0.5080 0.4462 0.5034 -0.8875 0.4827 -0.8939 0.4606 -0.8739 0.4461 -0.8730 0.4779 0.4571 -0.8760 0.4665 0.4426 -0.8736 0.4566 0.4749 0.4894 1.6943 0.7789 0.7894 0.7818 0.7795 0.8005 1.6729 0.8005 1.6908 0.7664 0.7845 0.7714 1.6987 0.7898 1.7037 0.7714 1.6732 0.7844 1.6874 0.7914 0.7759 1.6665 0.8019 0.7868 1.6879 0.7759 0.7972 0.7839 1.6943 0.7789 0.7894 0.7818 0.7795 0.8005 1.6729 0.8005 1.6908 0.7664 0.7845 0.7714 1.6987 0.7898 1.7037 0.7714 1.6732 0.7844 1.6874 0.7914 0.7759 1.6665 0.8019 0.7868 1.6879 0.7759 0.7972 0.7839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6076 0.1326 0.1395 0.1778 0.5798 0.1982 0.7773 0.6653 0.6853 0.7828 0.1791 0.1129 0.5265 0.5260 0.2372 0.2418 0.6071 0.1232 0.1526 0.7689 0.5822 0.7823 0.1971 0.6476 0.7722 0.6767 0.7859 0.7730 0.6411 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 22 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010013365 -686.869485632836 0.10929 -0.08979 0.01950 -1.34417 0.75146 -0.59271 -1.53632 0.51930 -1.01702 1.17729 2.99244 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0055,-1.6154,.6425;-2.6924,-2.2758,.7676;-1.8077,-1.5761,-.334;.7495,1.2072,1.3172;.8243,.4005,-3.5243;-.4733,-2.0137,1.4688;2.7763,-.0711,-1.1888;2.5886,-.0633,-.2336;.0168,1.8869,1.1811;-.8918,1.483,1.4777;3.4489,-.7364,-1.3452;-.0314,2.1795,.187;.618,.3309,-2.5879;1.4715,.1089,-2.1219;1.8216,.0415,1.4401;2.4159,.1869,2.1833;.4218,-2.0692,1.8591;.7413,-2.9631,1.7227;-2.1173,.7938,1.8488;-2.2335,-.0801,1.4152;-2.9536,1.2644,1.8298;-1.3473,-1.5202,-1.882;-.6608,-.8898,-2.171;-2.005,-1.5538,-2.5794;-.1722,2.5102,-1.2227;.2361,3.3262,-1.5226;.1032,1.7858,-1.8306;1.3297,-.8185,1.6207; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 613.8088605581 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 2.348e-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 0.016 sec Total time needed 0.024 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0055,-1.6154,.6425;-2.6924,-2.2758,.7676;-1.8077,-1.5761,-.334;.7495,1.2072,1.3172;.8243,.4005,-3.5243;-.4733,-2.0137,1.4688;2.7763,-.0711,-1.1888;2.5886,-.0633,-.2336;.0168,1.8869,1.1811;-.8918,1.483,1.4777;3.4489,-.7364,-1.3452;-.0314,2.1795,.187;.618,.3309,-2.5879;1.4715,.1089,-2.1219;1.8216,.0415,1.4401;2.4159,.1869,2.1833;.4218,-2.0692,1.8591;.7413,-2.9631,1.7227;-2.1173,.7938,1.8488;-2.2335,-.0801,1.4152;-2.9536,1.2644,1.8298;-1.3473,-1.5202,-1.882;-.6608,-.8898,-2.171;-2.005,-1.5538,-2.5794;-.1722,2.5102,-1.2227;.2361,3.3262,-1.5226;.1032,1.7858,-1.8306;1.3297,-.8185,1.6207; -686.93608210 613.80886056 -1300.74494266 -2157.00979944 856.26485678 -1369.66499427 682.72891217 2.00616228 45.000030421133 45.000030421133 90.000060842266 -45.148665218511 -4.029088933698 -49.177754152209 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 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 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65.7758 65.9732 66.0493 66.4150 69.0951 69.3878 69.8890 70.1355 70.2638 70.7135 72.8400 73.2726 73.6770 74.8910 76.3394 683.2152 685.2479 686.2386 688.6647 689.9233 691.6422 691.9176 692.1006 694.2510 1.0000000 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 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 H -0.890358 0.452110 0.484576 0.496358 0.451405 0.468471 -0.870582 0.464043 -0.889865 0.507966 0.446205 0.503371 -0.887550 0.482673 -0.893839 0.460629 -0.873886 0.446121 -0.873047 0.477908 0.457166 -0.876248 0.466427 0.442768 -0.873692 0.456585 0.475046 0.489239 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 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 H 8.8904 0.5479 0.5154 0.5036 0.5486 0.5315 8.8706 0.5360 8.8899 0.4920 0.5538 0.4966 8.8876 0.5173 8.8938 0.5394 8.8739 0.5539 8.8730 0.5221 0.5428 8.8762 0.5336 0.5572 8.8737 0.5434 0.5250 0.5108 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0055,-1.6154,.6425;-2.6924,-2.2758,.7676;-1.8077,-1.5761,-.334;.7495,1.2072,1.3172;.8243,.4005,-3.5243;-.4733,-2.0137,1.4688;2.7763,-.0711,-1.1888;2.5886,-.0633,-.2336;.0168,1.8869,1.1811;-.8918,1.483,1.4777;3.4489,-.7364,-1.3452;-.0314,2.1795,.187;.618,.3309,-2.5879;1.4715,.1089,-2.1219;1.8216,.0415,1.4401;2.4159,.1869,2.1833;.4218,-2.0692,1.8591;.7413,-2.9631,1.7227;-2.1173,.7938,1.8488;-2.2335,-.0801,1.4152;-2.9536,1.2644,1.8298;-1.3473,-1.5202,-1.882;-.6608,-.8898,-2.171;-2.005,-1.5538,-2.5794;-.1722,2.5102,-1.2227;.2361,3.3262,-1.5226;.1032,1.7858,-1.8306;1.3297,-.8185,1.6207; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 613.8088605581 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 2.348e-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 0.010 sec Total time needed 0.233 sec 1 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 5 143.9946 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