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:-2.3735,-1.3284,-.5562;-2.6079,-.424,-.2644;-3.1929,-1.7817,-.7706;2.13,1.1788,.6201;1.0246,-2.0997,.0551;-1.1891,-1.9355,.5677;-2.4608,1.2737,.311;-1.832,1.7125,-.2933;1.3266,1.8006,.8024;.6598,1.325,1.4574;-3.2159,1.8592,.4095;.8166,1.9662,-.0465;1.6887,-1.9164,-.6419;2.0586,-2.7622,-.9094;3.1446,.1412,.385;2.7896,-.668,-.0372;-.3972,-2.0355,1.1423;-.5704,-2.7675,1.7409;-.3647,.6092,2.1809;-1.2312,.9021,1.8571;-.3264,-.3483,2.0054;-.1527,-.4088,-2.2741;.5687,-.9511,-1.9167;-.9672,-.859,-2.0126;-.2507,1.9569,-1.2598;-.1816,2.652,-1.9215;-.179,1.0728,-1.7366;3.9979,.348,-.0027; 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 634.9604327364 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 2.536e-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 0.017 sec Total time needed 0.025 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:-2.3735,-1.3284,-.5562;-2.6079,-.424,-.2644;-3.1929,-1.7817,-.7706;2.13,1.1788,.6201;1.0246,-2.0997,.0551;-1.1891,-1.9355,.5677;-2.4608,1.2737,.311;-1.832,1.7125,-.2933;1.3266,1.8006,.8024;.6598,1.325,1.4574;-3.2159,1.8592,.4095;.8166,1.9662,-.0465;1.6887,-1.9164,-.6419;2.0586,-2.7622,-.9094;3.1446,.1412,.385;2.7896,-.668,-.0372;-.3972,-2.0355,1.1423;-.5704,-2.7675,1.7409;-.3647,.6092,2.1809;-1.2312,.9021,1.8571;-.3264,-.3483,2.0054;-.1527,-.4088,-2.2741;.5687,-.9511,-1.9167;-.9672,-.859,-2.0126;-.2507,1.9569,-1.2598;-.1816,2.652,-1.9215;-.179,1.0728,-1.7366;3.9979,.348,-.0027; -686.94394179 634.96043274 -1321.90437453 -2198.53082759 876.62645307 -1369.62137991 682.67743812 2.00624966 45.000058174643 45.000058174643 90.000116349287 -45.134222751140 -4.027587986632 -49.161810737773 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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64.8215 65.2817 65.7716 65.9650 68.1017 68.2675 68.3757 69.1081 69.5382 69.8004 70.0178 70.6248 72.7136 73.8814 75.6985 681.9521 684.8684 686.9046 687.4726 688.7670 690.4638 690.6262 691.6337 693.8475 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 -0.876861 0.466995 0.455479 0.505544 0.469396 0.470253 -0.872490 0.464339 -0.878705 0.503334 0.457735 0.491032 -0.874935 0.455092 -0.871694 0.473908 -0.877985 0.456110 -0.870304 0.458107 0.461675 -0.873761 0.454438 0.448672 -0.898078 0.461104 0.482170 0.459429 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 8.8769 0.5330 0.5445 0.4945 0.5306 0.5297 8.8725 0.5357 8.8787 0.4967 0.5423 0.5090 8.8749 0.5449 8.8717 0.5261 8.8780 0.5439 8.8703 0.5419 0.5383 8.8738 0.5456 0.5513 8.8981 0.5389 0.5178 0.5406 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1166 0.5160 0.5962 0.2532 0.1853 0.7750 0.1319 0.6589 0.7703 0.7741 0.1125 0.7136 0.6908 0.7089 0.7299 0.2052 0.7689 0.5827 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011142451 -686.872130257404 -1.47733 0.63657 -0.84075 -1.46907 0.60379 -0.86528 -1.14785 0.42268 -0.72517 1.40764 3.57793 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:-2.3738,-1.3272,-.5538;-2.608,-.4228,-.2621;-3.1928,-1.7822,-.7657;2.1295,1.1795,.6213;1.0242,-2.0993,.0544;-1.1894,-1.934,.5677;-2.4608,1.2744,.3096;-1.8328,1.7108,-.2971;1.3261,1.8016,.8034;.6599,1.3252,1.4587;-3.2158,1.8605,.4084;.8163,1.9659,-.0458;1.6882,-1.916,-.6427;2.059,-2.7614,-.9099;3.1427,.1412,.3843;2.7876,-.6686,-.0363;-.396,-2.0358,1.1399;-.5682,-2.7671,1.7396;-.3647,.6084,2.1823;-1.2315,.9002,1.859;-.3255,-.3487,2.0033;-.1512,-.4078,-2.2748;.5697,-.9502,-1.9173;-.9659,-.8586,-2.0142;-.2492,1.956,-1.2608;-.1805,2.6513,-1.922;-.1824,1.0712,-1.7379;3.9978,.3459,-.0004; 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 635.0101524036 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 2.539e-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 0.043 sec Total time needed 0.064 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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64.8331 65.2923 65.7791 65.9776 68.1062 68.2722 68.3873 69.1202 69.5320 69.7924 70.0302 70.6499 72.7650 73.8979 75.6780 681.9536 684.8791 686.9002 687.4710 688.7810 690.4716 690.6384 691.6493 693.8452 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 -0.877046 0.467037 0.455484 0.505650 0.469554 0.470361 -0.872569 0.464278 -0.878637 0.503262 0.457788 0.491144 -0.875096 0.455097 -0.872104 0.473985 -0.878149 0.456169 -0.869958 0.458021 0.461432 -0.873547 0.454727 0.448632 -0.898369 0.461025 0.482320 0.459511 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 8.8770 0.5330 0.5445 0.4944 0.5304 0.5296 8.8726 0.5357 8.8786 0.4967 0.5422 0.5089 8.8751 0.5449 8.8721 0.5260 8.8781 0.5438 8.8700 0.5420 0.5386 8.8735 0.5453 0.5514 8.8984 0.5390 0.5177 0.5405 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 -0.8770 0.4670 0.4555 0.5056 0.4696 0.4704 -0.8726 0.4643 -0.8786 0.5033 0.4578 0.4911 -0.8751 0.4551 -0.8721 0.4740 -0.8781 0.4562 -0.8700 0.4580 0.4614 -0.8735 0.4547 0.4486 -0.8984 0.4610 0.4823 0.4595 1.6921 0.8002 0.7773 0.7703 0.7977 0.7989 1.6987 0.8003 1.7094 0.7687 0.7754 0.7869 1.7018 0.7770 1.6882 0.7944 1.7011 0.7760 1.7048 0.8023 0.8053 1.6848 0.8088 0.8078 1.6932 0.7725 0.7912 0.7742 1.6921 0.8002 0.7773 0.7703 0.7977 0.7989 1.6987 0.8003 1.7094 0.7687 0.7754 0.7869 1.7018 0.7770 1.6882 0.7944 1.7011 0.7760 1.7048 0.8023 0.8053 1.6848 0.8088 0.8078 1.6932 0.7725 0.7912 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6663 0.7750 0.1447 0.1302 0.5362 0.2306 0.6623 0.1315 0.6491 0.6795 0.7732 0.1168 0.5162 0.5962 0.2531 0.1853 0.7750 0.1321 0.6586 0.7703 0.7740 0.1126 0.7140 0.6909 0.7085 0.7303 0.2055 0.7690 0.5821 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011144132 -686.872139071519 -1.48059 0.63727 -0.84332 -1.47469 0.60347 -0.87122 -1.14252 0.42138 -0.72114 1.41077 3.58588 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:-2.3748,-1.3244,-.5441;-2.6088,-.4187,-.2561;-3.193,-1.7842,-.7488;2.1258,1.1818,.6222;1.0204,-2.0986,.0501;-1.1875,-1.9314,.5639;-2.463,1.2752,.3035;-1.832,1.7101,-.3004;1.3235,1.8053,.8055;.6591,1.3273,1.4623;-3.2167,1.8637,.404;.8128,1.9666,-.0438;1.6864,-1.9149,-.6454;2.06,-2.7588,-.9121;3.1353,.1408,.3838;2.7802,-.6687,-.0369;-.3921,-2.0346,1.1336;-.5606,-2.7654,1.7349;-.3637,.6059,2.187;-1.2316,.8955,1.8651;-.3229,-.3501,1.9985;-.1486,-.4053,-2.2782;.5709,-.9494,-1.9213;-.9639,-.8568,-2.0195;-.2478,1.951,-1.2639;-.1774,2.6465,-1.9244;-.1744,1.0638,-1.7387;3.9968,.34,.0101; 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 635.2095880073 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 2.545e-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 0.052 sec Total time needed 0.069 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:-2.3748,-1.3244,-.5441;-2.6088,-.4187,-.2561;-3.193,-1.7842,-.7488;2.1258,1.1818,.6222;1.0204,-2.0986,.0501;-1.1875,-1.9314,.5639;-2.463,1.2752,.3035;-1.832,1.7101,-.3004;1.3235,1.8053,.8055;.6591,1.3273,1.4623;-3.2167,1.8637,.404;.8128,1.9666,-.0438;1.6864,-1.9149,-.6454;2.06,-2.7588,-.9121;3.1353,.1408,.3838;2.7802,-.6687,-.0369;-.3921,-2.0346,1.1336;-.5606,-2.7654,1.7349;-.3637,.6059,2.187;-1.2316,.8955,1.8651;-.3229,-.3501,1.9985;-.1486,-.4053,-2.2782;.5709,-.9494,-1.9213;-.9639,-.8568,-2.0195;-.2478,1.951,-1.2639;-.1774,2.6465,-1.9244;-.1744,1.0638,-1.7387;3.9968,.34,.0101; -686.94391150 635.20958801 -1322.15349951 -2199.02443760 876.87093809 -1369.61991631 682.67600480 2.00625173 45.000058939927 45.000058939927 90.000117879854 -45.134321486214 -4.027790210641 -49.162111696855 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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-20.2151 -19.9848 -19.7272 -17.6326 -17.3143 -16.8211 -16.7122 -16.4276 -16.1071 -15.9261 -15.7173 -15.3334 -14.5307 -14.4603 -14.4486 -14.2979 -14.2589 -14.1343 -13.9673 -13.7410 -1.4724 -0.3988 -0.0783 0.5168 0.5912 0.7911 1.7401 1.9880 3.0759 3.3430 3.6882 4.0071 4.4120 4.5334 4.6789 5.2480 5.6169 6.2757 6.6271 16.9541 17.4457 17.7575 18.7746 18.9885 19.5070 19.7498 19.9049 20.3304 20.3954 20.7289 21.2903 21.6065 21.8839 22.1342 22.2683 22.6404 22.9010 23.3922 23.6849 23.8126 24.3106 25.0463 25.1726 25.4184 26.0814 26.2273 26.6166 27.0864 27.2305 27.5238 27.7620 28.2148 28.5001 28.6922 29.2560 29.7104 30.1539 30.5358 31.5978 31.7914 32.7905 32.9440 34.2171 34.6873 34.9981 41.6847 43.0761 43.1166 43.4495 44.0412 44.0845 44.1296 44.1536 44.1845 44.2351 44.3016 44.3470 44.5015 44.5275 44.5603 44.5754 44.6124 44.7337 44.8269 44.9605 45.0700 45.9567 46.1594 46.2453 46.6149 47.0622 47.5156 48.7475 48.9320 49.3994 49.6457 50.0060 50.2211 50.4863 50.5634 62.9183 63.2267 63.8128 64.4846 64.8834 65.3366 65.8005 66.0073 68.0981 68.2737 68.4167 69.1541 69.5121 69.7677 70.0868 70.7319 72.9258 73.8983 75.6273 681.9674 684.9026 686.8855 687.4697 688.8344 690.4898 690.6845 691.7024 693.8338 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 -0.877877 0.467640 0.455424 0.505686 0.469956 0.470866 -0.873008 0.464482 -0.878268 0.503033 0.457837 0.490965 -0.875736 0.455151 -0.873205 0.474279 -0.878792 0.456398 -0.868842 0.457378 0.461093 -0.872722 0.455258 0.448748 -0.898874 0.460780 0.482599 0.459749 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 8.8779 0.5324 0.5446 0.4943 0.5300 0.5291 8.8730 0.5355 8.8783 0.4970 0.5422 0.5090 8.8757 0.5448 8.8732 0.5257 8.8788 0.5436 8.8688 0.5426 0.5389 8.8727 0.5447 0.5513 8.8989 0.5392 0.5174 0.5403 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 -0.8779 0.4676 0.4554 0.5057 0.4700 0.4709 -0.8730 0.4645 -0.8783 0.5030 0.4578 0.4910 -0.8757 0.4552 -0.8732 0.4743 -0.8788 0.4564 -0.8688 0.4574 0.4611 -0.8727 0.4553 0.4487 -0.8989 0.4608 0.4826 0.4597 1.6909 0.7998 0.7774 0.7701 0.7974 0.7987 1.6978 0.8003 1.7102 0.7689 0.7754 0.7873 1.7013 0.7770 1.6867 0.7943 1.7008 0.7759 1.7060 0.8026 0.8056 1.6860 0.8083 0.8074 1.6925 0.7727 0.7905 0.7741 1.6909 0.7998 0.7774 0.7701 0.7974 0.7987 1.6978 0.8003 1.7102 0.7689 0.7754 0.7873 1.7013 0.7770 1.6867 0.7943 1.7008 0.7759 1.7060 0.8026 0.8056 1.6860 0.8083 0.8074 1.6925 0.7727 0.7905 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6648 0.7750 0.1464 0.1313 0.5365 0.2302 0.6607 0.1328 0.6471 0.6791 0.7731 0.1171 0.5167 0.5959 0.2528 0.1859 0.7749 0.1328 0.6576 0.7700 0.7738 0.1132 0.7157 0.6907 0.7077 0.7312 0.2067 0.7691 0.5802 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011151476 -686.872146322331 -1.46451 0.63377 -0.83074 -1.48570 0.60149 -0.88421 -1.12795 0.41713 -0.71082 1.40614 3.57412 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:-2.3744,-1.3246,-.543;-2.6075,-.4179,-.2566;-3.1932,-1.7839,-.7461;2.1252,1.1818,.6233;1.0199,-2.0984,.049;-1.1874,-1.9297,.564;-2.4624,1.2752,.3037;-1.8314,1.7097,-.3008;1.3231,1.8056,.8057;.6583,1.3287,1.4622;-3.2167,1.8628,.4018;.813,1.9662,-.0443;1.686,-1.9149,-.6466;2.0598,-2.759,-.913;3.1339,.1401,.3847;2.7787,-.6682,-.0388;-.3912,-2.0335,1.133;-.5594,-2.7646,1.7339;-.3629,.6052,2.1872;-1.2311,.8959,1.867;-.3228,-.3507,1.9992;-.1484,-.4057,-2.2787;.5714,-.9497,-1.9213;-.9636,-.8575,-2.0211;-.2472,1.9503,-1.2634;-.1768,2.6462,-1.9236;-.1767,1.0635,-1.7396;3.9961,.3393,.0131; 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 635.2933542637 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 2.543e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.069 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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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 635.5437569588 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 2.539e-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 0.040 sec Total time needed 0.062 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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0.6457 0.6789 0.7733 0.1174 0.5175 0.5953 0.2521 0.1861 0.7748 0.1332 0.1008 0.6573 0.7700 0.7739 0.1134 0.7165 0.6901 0.7065 0.7319 0.2069 0.7689 0.5799 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011161317 -686.872156797488 -1.46736 0.63566 -0.83170 -1.48281 0.60214 -0.88067 -1.12239 0.41384 -0.70855 1.40333 3.56699 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:-2.3722,-1.325,-.5377;-2.6018,-.4155,-.2549;-3.1941,-1.7832,-.7307;2.1224,1.1832,.6256;1.0171,-2.0952,.0431;-1.1842,-1.9237,.5612;-2.4606,1.2746,.3028;-1.8278,1.707,-.3021;1.3203,1.8073,.8064;.6573,1.3312,1.4633;-3.2172,1.8601,.3904;.8101,1.9645,-.0448;1.6832,-1.9127,-.6536;2.0572,-2.7573,-.9187;3.1272,.1382,.3879;2.7731,-.6682,-.041;-.3872,-2.0281,1.1305;-.5548,-2.7622,1.728;-.3613,.6048,2.1912;-1.2307,.8976,1.8775;-.3209,-.3505,2.0017;-.147,-.4077,-2.2824;.5719,-.9526,-1.923;-.9634,-.8597,-2.0309;-.2466,1.9473,-1.2622;-.1748,2.643,-1.9227;-.1771,1.0609,-1.7399;3.994,.3343,.0259; 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 635.6119675676 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 2.541e-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 0.183 sec Total time needed 0.190 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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64.9391 65.3762 65.8343 65.9870 68.1370 68.3201 68.4182 69.1683 69.5438 69.7970 70.1094 70.7742 72.8915 73.9317 75.6817 681.9757 684.9272 686.8771 687.4734 688.8978 690.4971 690.7428 691.6962 693.8498 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 -0.878179 0.467408 0.455261 0.505806 0.470174 0.471085 -0.873073 0.464378 -0.878264 0.503032 0.457595 0.491246 -0.875843 0.455282 -0.873635 0.474338 -0.879172 0.456191 -0.869158 0.457562 0.461568 -0.872766 0.455832 0.448636 -0.898880 0.461060 0.482788 0.459728 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 8.8782 0.5326 0.5447 0.4942 0.5298 0.5289 8.8731 0.5356 8.8783 0.4970 0.5424 0.5088 8.8758 0.5447 8.8736 0.5257 8.8792 0.5438 8.8692 0.5424 0.5384 8.8728 0.5442 0.5514 8.8989 0.5389 0.5172 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7733 0.1175 0.5177 0.5950 0.2520 0.1863 0.7747 0.1332 0.1013 0.6572 0.7700 0.7739 0.1135 0.7170 0.6900 0.7061 0.7325 0.2070 0.7689 0.5798 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011163995 -686.872158382134 -1.46631 0.63646 -0.82985 -1.48469 0.60366 -0.88103 -1.13084 0.41476 -0.71607 1.40628 3.57449 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:-2.3722,-1.325,-.5377;-2.6018,-.4155,-.2549;-3.1941,-1.7832,-.7307;2.1224,1.1832,.6256;1.0171,-2.0952,.0431;-1.1842,-1.9237,.5612;-2.4606,1.2746,.3028;-1.8278,1.707,-.3021;1.3203,1.8073,.8064;.6573,1.3312,1.4633;-3.2172,1.8601,.3904;.8101,1.9645,-.0448;1.6832,-1.9127,-.6536;2.0572,-2.7573,-.9187;3.1272,.1382,.3879;2.7731,-.6682,-.041;-.3872,-2.0281,1.1305;-.5548,-2.7622,1.728;-.3613,.6048,2.1912;-1.2307,.8976,1.8775;-.3209,-.3505,2.0017;-.147,-.4077,-2.2824;.5719,-.9526,-1.923;-.9634,-.8597,-2.0309;-.2466,1.9473,-1.2622;-.1748,2.643,-1.9227;-.1771,1.0609,-1.7399;3.994,.3343,.0259; 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 635.6119675676 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 2.541e-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 0.022 sec Total time needed 0.028 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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