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:.0178,-4.039,-.5912;-.349,-4.5139,-1.3404;-.106,-4.6079,.1721;2.7724,-.2759,-.2344;-.9376,3.311,2.228;-2.4309,-.0688,1.2665;-2.9367,1.4695,.1958;-3.831,1.7341,-.0316;1.9485,-.0775,.2953;1.1815,-.7205,.0734;-2.4605,1.2804,-.6354;1.5701,.9175,.1126;-.8725,2.4918,1.7322;-1.7244,2.3581,1.2803;4.0954,-.5926,-1.1;4.7342,-1.2102,-.7316;-1.8033,-.6929,1.6649;-1.3886,-.2033,2.381;-.1478,-1.3721,-.2537;-.1201,-2.343,-.4125;-.7641,-1.2072,.5129;-1.1216,.7422,-1.7541;-.8156,-.1229,-1.4159;-1.254,.6474,-2.7;.9412,2.0964,-.159;.3432,2.3459,.5936;.3494,1.9445,-.9125;4.6046,.142,-1.4539; 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 597.1543187656 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 2.413e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.033 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:.0178,-4.039,-.5912;-.349,-4.5139,-1.3404;-.106,-4.6079,.1721;2.7724,-.2759,-.2344;-.9376,3.311,2.228;-2.4309,-.0688,1.2665;-2.9367,1.4695,.1958;-3.831,1.7341,-.0316;1.9485,-.0775,.2953;1.1815,-.7205,.0734;-2.4605,1.2804,-.6354;1.5701,.9175,.1126;-.8725,2.4918,1.7322;-1.7244,2.3581,1.2803;4.0954,-.5926,-1.1;4.7342,-1.2102,-.7316;-1.8033,-.6929,1.6649;-1.3886,-.2033,2.381;-.1478,-1.3721,-.2537;-.1201,-2.343,-.4125;-.7641,-1.2072,.5129;-1.1216,.7422,-1.7541;-.8156,-.1229,-1.4159;-1.254,.6474,-2.7;.9412,2.0964,-.159;.3432,2.3459,.5936;.3494,1.9445,-.9125;4.6046,.142,-1.4539; -686.92762569 597.15431877 -1284.08194445 -2124.35348915 840.27154470 -1369.64936202 682.72173634 2.00616047 45.000016867399 45.000016867399 90.000033734799 -45.139373979373 -4.023133358229 -49.162507337602 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 0.0000 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64.8330 65.6679 68.5472 68.6019 69.0039 69.2512 69.6403 70.1063 70.5227 70.9563 71.8638 72.5284 73.8309 76.7134 682.4164 684.8449 685.1232 687.0482 688.3221 689.2175 691.1565 693.0081 694.7201 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 -0.828027 0.451283 0.452189 0.498744 0.448074 0.457038 -0.874784 0.452381 -0.897615 0.497508 0.463354 0.503232 -0.870287 0.458040 -0.825661 0.460578 -0.853117 0.445233 -0.945453 0.484554 0.477344 -0.876195 0.462781 0.449286 -0.884116 0.479424 0.454399 0.459814 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 8.8280 0.5487 0.5478 0.5013 0.5519 0.5430 8.8748 0.5476 8.8976 0.5025 0.5366 0.4968 8.8703 0.5420 8.8257 0.5394 8.8531 0.5548 8.9455 0.5154 0.5227 8.8762 0.5372 0.5507 8.8841 0.5206 0.5456 0.5402 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.2227 0.1234 0.2908 0.6894 0.1680 0.7700 0.7706 0.7778 0.1856 0.6413 0.6079 0.1268 0.6725 0.7803 0.6273 0.7223 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 18 22 21 22 21 23 24 25 24 26 -0.009935096 -686.862746110098 -0.72960 1.01990 0.29030 -0.53544 -0.17617 -0.71161 -1.08495 0.02701 -1.05794 1.30764 3.32374 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:.0162,-4.0372,-.592;-.3504,-4.5127,-1.3406;-.1069,-4.606,.1714;2.7713,-.2768,-.2327;-.9368,3.3115,2.2286;-2.4287,-.07,1.2671;-2.9332,1.4682,.1964;-3.8277,1.7312,-.0315;1.9475,-.0767,.2968;1.181,-.7205,.0762;-2.4565,1.278,-.6346;1.5692,.9174,.109;-.872,2.4922,1.7331;-1.7224,2.3603,1.2782;4.0939,-.5924,-1.0982;4.7322,-1.2067,-.7267;-1.8004,-.6934,1.6655;-1.3827,-.2029,2.3791;-.1474,-1.3711,-.2556;-.1194,-2.3422,-.4156;-.7671,-1.2076,.5091;-1.1176,.7422,-1.7545;-.8252,-.1274,-1.4141;-1.254,.6467,-2.7;.9395,2.0959,-.1597;.3425,2.3458,.5935;.3477,1.9459,-.9132;4.6023,.1417,-1.4529; 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 597.3751063768 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 2.410e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.072 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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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 0.0000 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0.5509 0.4718 0.2224 0.1240 0.2907 0.6894 0.1681 0.7700 0.7706 0.7776 0.1858 0.6412 0.6076 0.1274 0.6720 0.7803 0.6273 0.7219 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 18 22 21 22 21 23 24 25 24 26 -0.009942343 -686.862749106286 -0.74360 1.02225 0.27865 -0.53972 -0.17610 -0.71582 -1.08933 0.02869 -1.06063 1.30958 3.32868 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 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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 597.5209423174 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 2.407e-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 2.370 sec Total time needed 2.398 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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64.7581 64.8538 65.6897 68.5917 68.6166 69.0105 69.2602 69.6441 70.1111 70.5317 70.9739 71.8641 72.5411 73.8464 76.7526 682.4203 684.8528 685.1348 687.0562 688.3459 689.2344 691.1642 693.0258 694.7384 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 -0.828061 0.451416 0.452309 0.498567 0.448108 0.457227 -0.875009 0.452348 -0.897473 0.497352 0.463297 0.503195 -0.870286 0.458065 -0.825539 0.460591 -0.853109 0.445350 -0.945692 0.484689 0.477231 -0.876526 0.463044 0.449287 -0.884337 0.479422 0.454672 0.459862 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 8.8281 0.5486 0.5477 0.5014 0.5519 0.5428 8.8750 0.5477 8.8975 0.5026 0.5367 0.4968 8.8703 0.5419 8.8255 0.5394 8.8531 0.5546 8.9457 0.5153 0.5228 8.8765 0.5370 0.5507 8.8843 0.5206 0.5453 0.5401 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5510 0.4717 0.2225 0.1242 0.2909 0.6893 0.1682 0.7700 0.7706 0.7776 0.1862 0.6408 0.6073 0.1277 0.6714 0.7803 0.6272 0.7220 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 18 22 21 22 21 23 24 25 24 26 -0.009947397 -686.862761098287 -0.72756 1.02000 0.29243 -0.53163 -0.17797 -0.70960 -1.08759 0.02869 -1.05890 1.30779 3.32414 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:.0132,-4.0348,-.5944;-.3543,-4.511,-1.3422;-.1093,-4.6025,.1698;2.7677,-.2755,-.2318;-.9352,3.3135,2.2291;-2.4235,-.0697,1.2697;-2.9278,1.4659,.1968;-3.8231,1.7267,-.0306;1.9437,-.0768,.2982;1.1777,-.7201,.0747;-2.4524,1.2735,-.6347;1.5649,.9178,.1117;-.8691,2.4951,1.7322;-1.7215,2.3585,1.2824;4.0911,-.5918,-1.0936;4.7306,-1.2014,-.7155;-1.7955,-.6943,1.6666;-1.3729,-.204,2.3775;-.151,-1.3706,-.2596;-.1232,-2.3421,-.4186;-.7662,-1.2073,.5091;-1.121,.7393,-1.756;-.8161,-.1266,-1.4167;-1.2567,.6435,-2.7015;.9382,2.0953,-.1629;.3426,2.3479,.5903;.3459,1.9429,-.9156;4.5977,.1419,-1.4521; 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 597.6498751435 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 2.406e-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 0.018 sec Total time needed 0.026 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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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 597.8426594684 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 2.405e-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 0.013 sec Total time needed 0.019 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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0.1113 0.5514 0.4711 0.2224 0.1250 0.2915 0.6893 0.1684 0.7700 0.7705 0.7776 0.1867 0.6403 0.6067 0.1287 0.6701 0.7802 0.6269 0.7216 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 18 22 21 22 21 23 24 25 24 26 -0.009959358 -686.862771781187 -0.73151 1.01985 0.28834 -0.52993 -0.17901 -0.70893 -1.07959 0.02836 -1.05123 1.30031 3.30513 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:.0072,-4.0326,-.5997;-.3628,-4.5091,-1.346;-.1155,-4.5984,.166;2.7653,-.2729,-.226;-.9318,3.3159,2.2285;-2.4142,-.0698,1.2745;-2.9207,1.4599,.199;-3.8166,1.7182,-.0288;1.938,-.0754,.2996;1.1747,-.7189,.0689;-2.4445,1.2683,-.6326;1.5597,.9197,.1096;-.8655,2.497,1.7323;-1.7171,2.3608,1.2808;4.0893,-.591,-1.0831;4.7322,-1.1917,-.6964;-1.786,-.6956,1.6697;-1.3584,-.2049,2.3774;-.1546,-1.3704,-.2653;-.1268,-2.3418,-.4256;-.7665,-1.2081,.5066;-1.1211,.7353,-1.757;-.8187,-.1319,-1.4173;-1.261,.6392,-2.7019;.9353,2.0962,-.1676;.3411,2.3516,.586;.3422,1.942,-.9195;4.5915,.1417,-1.4498; 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 598.0486596417 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 2.403e-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 0.013 sec Total time needed 0.083 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:.0072,-4.0326,-.5997;-.3628,-4.5091,-1.346;-.1155,-4.5984,.166;2.7653,-.2729,-.226;-.9318,3.3159,2.2285;-2.4142,-.0698,1.2745;-2.9207,1.4599,.199;-3.8166,1.7182,-.0288;1.938,-.0754,.2996;1.1747,-.7189,.0689;-2.4445,1.2683,-.6326;1.5597,.9197,.1096;-.8655,2.497,1.7323;-1.7171,2.3608,1.2808;4.0893,-.591,-1.0831;4.7322,-1.1917,-.6964;-1.786,-.6956,1.6697;-1.3584,-.2049,2.3774;-.1546,-1.3704,-.2653;-.1268,-2.3418,-.4256;-.7665,-1.2081,.5066;-1.1211,.7353,-1.757;-.8187,-.1319,-1.4173;-1.261,.6392,-2.7019;.9353,2.0962,-.1676;.3411,2.3516,.586;.3422,1.942,-.9195;4.5915,.1417,-1.4498; -686.92791464 598.04865964 -1284.97657428 -2126.12651622 841.14994193 -1369.65451662 682.72660197 2.00615373 45.000019468800 45.000019468800 90.000038937601 -45.140091961243 -4.023629984728 -49.163721945971 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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64.8797 65.7469 68.5670 68.6248 69.0031 69.2640 69.6557 70.1089 70.5552 71.0190 71.8575 72.5880 73.8823 76.7610 682.4226 684.8575 685.1515 687.0677 688.3999 689.2658 691.1784 693.0622 694.7584 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 -0.827941 0.451561 0.452402 0.498490 0.448230 0.457350 -0.875579 0.452272 -0.897678 0.497015 0.463384 0.502962 -0.870328 0.458202 -0.825396 0.460690 -0.853056 0.445427 -0.946043 0.484897 0.477212 -0.877203 0.463638 0.449391 -0.884320 0.479514 0.454982 0.459923 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 8.8279 0.5484 0.5476 0.5015 0.5518 0.5426 8.8756 0.5477 8.8977 0.5030 0.5366 0.4970 8.8703 0.5418 8.8254 0.5393 8.8531 0.5546 8.9460 0.5151 0.5228 8.8772 0.5364 0.5506 8.8843 0.5205 0.5450 0.5401 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.1112 0.5517 0.4707 0.2221 0.1256 0.2919 0.6892 0.1686 0.7699 0.7705 0.7776 0.1870 0.6401 0.6063 0.1294 0.6693 0.7802 0.6267 0.7214 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 18 22 21 22 21 23 24 25 24 26 -0.009966599 -686.862776550515 -0.73163 1.01992 0.28828 -0.52913 -0.17894 -0.70807 -1.07895 0.02917 -1.04978 1.29865 3.30091 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:.0072,-4.0326,-.5997;-.3628,-4.5091,-1.346;-.1155,-4.5984,.166;2.7653,-.2729,-.226;-.9318,3.3159,2.2285;-2.4142,-.0698,1.2745;-2.9207,1.4599,.199;-3.8166,1.7182,-.0288;1.938,-.0754,.2996;1.1747,-.7189,.0689;-2.4445,1.2683,-.6326;1.5597,.9197,.1096;-.8655,2.497,1.7323;-1.7171,2.3608,1.2808;4.0893,-.591,-1.0831;4.7322,-1.1917,-.6964;-1.786,-.6956,1.6697;-1.3584,-.2049,2.3774;-.1546,-1.3704,-.2653;-.1268,-2.3418,-.4256;-.7665,-1.2081,.5066;-1.1211,.7353,-1.757;-.8187,-.1319,-1.4173;-1.261,.6392,-2.7019;.9353,2.0962,-.1676;.3411,2.3516,.586;.3422,1.942,-.9195;4.5915,.1417,-1.4498; 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 598.0486596417 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 2.403e-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 0.081 sec Total time needed 0.088 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:.0072,-4.0326,-.5997;-.3628,-4.5091,-1.346;-.1155,-4.5984,.166;2.7653,-.2729,-.226;-.9318,3.3159,2.2285;-2.4142,-.0698,1.2745;-2.9207,1.4599,.199;-3.8166,1.7182,-.0288;1.938,-.0754,.2996;1.1747,-.7189,.0689;-2.4445,1.2683,-.6326;1.5597,.9197,.1096;-.8655,2.497,1.7323;-1.7171,2.3608,1.2808;4.0893,-.591,-1.0831;4.7322,-1.1917,-.6964;-1.786,-.6956,1.6697;-1.3584,-.2049,2.3774;-.1546,-1.3704,-.2653;-.1268,-2.3418,-.4256;-.7665,-1.2081,.5066;-1.1211,.7353,-1.757;-.8187,-.1319,-1.4173;-1.261,.6392,-2.7019;.9353,2.0962,-.1676;.3411,2.3516,.586;.3422,1.942,-.9195;4.5915,.1417,-1.4498; -686.92791946 598.04865964 -1284.97657910 -2126.12687627 841.15029717 -1369.65483413 682.72691467 2.00615327 45.000019469136 45.000019469136 90.000038938272 -45.140101054979 -4.023630496499 -49.163731551477 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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