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:-4.5286,-.1401,.0988;-5.1689,-.5019,-.5175;-4.9953,.0063,.9249;2.0014,1.238,.8576;1.8568,-2.8465,1.241;2.1422,.3071,-2.0296;-1.865,-.1467,-.0617;-2.8482,-.1902,-.0169;1.1804,1.7506,1.1607;.5679,1.0546,1.676;-1.636,.7051,-.4624;.6697,2.0233,.3258;1.5523,-1.9833,.9505;.9782,-2.1225,.1675;3.0265,.1886,.295;2.6779,-.6938,.551;1.2382,.3453,-2.3565;.8438,-.5182,-2.1511;-.251,-.0051,2.162;.2646,-.8243,2.1112;-.9794,-.1108,1.514;-.1284,-1.8608,-1.182;-.8858,-1.3347,-.8338;-.4936,-2.5898,-1.6904;-.1546,2.0535,-.9999;-.3163,2.8993,-1.4277;.3725,1.4798,-1.6304;3.9368,.2454,.5979; 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 622.2160766385 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 2.717e-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 0.020 sec Total time needed 0.027 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:-4.5286,-.1401,.0988;-5.1689,-.5019,-.5175;-4.9953,.0063,.9249;2.0014,1.238,.8576;1.8568,-2.8465,1.241;2.1422,.3071,-2.0296;-1.865,-.1467,-.0617;-2.8482,-.1902,-.0169;1.1804,1.7506,1.1607;.5679,1.0546,1.676;-1.636,.7051,-.4624;.6697,2.0233,.3258;1.5523,-1.9833,.9505;.9782,-2.1225,.1675;3.0265,.1886,.295;2.6779,-.6938,.551;1.2382,.3453,-2.3565;.8438,-.5182,-2.1511;-.251,-.0051,2.162;.2646,-.8243,2.1112;-.9794,-.1108,1.514;-.1284,-1.8608,-1.182;-.8858,-1.3347,-.8338;-.4936,-2.5898,-1.6904;-.1546,2.0535,-.9999;-.3163,2.8993,-1.4277;.3725,1.4798,-1.6304;3.9368,.2454,.5979; -686.93839795 622.21607664 -1309.15447459 -2173.42593288 864.27145829 -1369.62035833 682.68196037 2.00623488 44.999993768879 44.999993768879 89.999987537758 -45.133389987087 -4.026594555832 -49.159984542919 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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66.3921 67.5924 68.4847 68.8058 69.3070 69.5924 69.9936 70.8002 71.8161 72.5799 73.1371 74.9014 681.7512 684.5186 686.5204 687.5396 688.8003 690.2078 691.2477 691.7127 693.7412 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 -0.835651 0.455385 0.455942 0.491393 0.453680 0.446007 -0.913002 0.487983 -0.870072 0.498690 0.457705 0.493581 -0.881823 0.467747 -0.878360 0.469230 -0.857996 0.455587 -0.867686 0.456477 0.465786 -0.882047 0.472978 0.453675 -0.894513 0.460856 0.479115 0.459333 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 8.8357 0.5446 0.5441 0.5086 0.5463 0.5540 8.9130 0.5120 8.8701 0.5013 0.5423 0.5064 8.8818 0.5323 8.8784 0.5308 8.8580 0.5444 8.8677 0.5435 0.5342 8.8820 0.5270 0.5463 8.8945 0.5391 0.5209 0.5407 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 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0.2082 0.6594 0.1412 0.1373 0.6547 0.7712 0.7026 0.1931 0.1040 0.7223 0.6707 0.6432 0.7760 0.7691 0.5965 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010895347 -686.868236289832 -0.95853 0.16838 -0.79015 -1.81996 0.63726 -1.18270 -0.77276 0.45693 -0.31583 1.45700 3.70341 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:-4.53,-.1394,.0981;-5.1674,-.5044,-.5191;-4.9989,.0062,.9225;2.0018,1.2379,.8576;1.8572,-2.8459,1.2411;2.1437,.3089,-2.0313;-1.8665,-.1473,-.0591;-2.8496,-.1896,-.0163;1.1814,1.7498,1.1626;.57,1.0532,1.6781;-1.6361,.7036,-.4621;.6698,2.0236,.3283;1.5516,-1.9829,.9502;.978,-2.1228,.1666;3.0272,.188,.293;2.6783,-.6935,.552;1.2395,.3475,-2.3583;.8446,-.5163,-2.1532;-.2512,-.0033,2.1641;.2632,-.8234,2.1138;-.9804,-.1082,1.5166;-.1285,-1.8619,-1.1824;-.8863,-1.3355,-.8347;-.4935,-2.5919,-1.689;-.1517,2.0548,-.9989;-.3128,2.9002,-1.4278;.3664,1.4759,-1.6328;3.9381,.245,.5943; 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 622.0258000605 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 2.710e-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 0.051 sec Total time needed 0.078 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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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 0.0000 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66.3858 67.5882 68.4725 68.8198 69.2990 69.5774 69.9728 70.7811 71.7937 72.5822 73.1496 74.9454 681.7483 684.5152 686.5103 687.5290 688.7944 690.2089 691.2370 691.7005 693.7454 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 -0.835677 0.455319 0.456052 0.491337 0.453550 0.446286 -0.912655 0.487970 -0.870108 0.498717 0.457261 0.493848 -0.881825 0.467734 -0.878247 0.469084 -0.857815 0.455386 -0.867544 0.456475 0.465914 -0.881876 0.472701 0.453687 -0.894763 0.460854 0.479127 0.459207 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 8.8357 0.5447 0.5439 0.5087 0.5465 0.5537 8.9127 0.5120 8.8701 0.5013 0.5427 0.5062 8.8818 0.5323 8.8782 0.5309 8.8578 0.5446 8.8675 0.5435 0.5341 8.8819 0.5273 0.5463 8.8948 0.5391 0.5209 0.5408 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 -0.8357 0.4553 0.4561 0.4913 0.4535 0.4463 -0.9127 0.4880 -0.8701 0.4987 0.4573 0.4938 -0.8818 0.4677 -0.8782 0.4691 -0.8578 0.4554 -0.8675 0.4565 0.4659 -0.8819 0.4727 0.4537 -0.8948 0.4609 0.4791 0.4592 1.7066 0.7757 0.7749 0.7872 0.7790 0.7958 1.6806 0.7885 1.7222 0.7724 0.7990 0.7845 1.6858 0.8006 1.6912 0.8006 1.6968 0.8072 1.7122 0.8021 0.8036 1.6943 0.7963 0.7785 1.6908 0.7732 0.7938 0.7743 1.7066 0.7757 0.7749 0.7872 0.7790 0.7958 1.6806 0.7885 1.7222 0.7724 0.7990 0.7845 1.6858 0.8006 1.6912 0.8006 1.6968 0.8072 1.7122 0.8021 0.8036 1.6943 0.7963 0.7785 1.6908 0.7732 0.7938 0.7743 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 0.7744 0.7739 0.1477 0.5802 0.2040 0.7768 0.7652 0.6377 0.7166 0.1310 0.1483 0.5034 0.5737 0.2697 0.2080 0.6594 0.1412 0.1373 0.6549 0.7713 0.7031 0.1931 0.1035 0.7225 0.6706 0.6437 0.7760 0.7691 0.5965 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010887966 -686.868239892541 -0.96399 0.16919 -0.79480 -1.82835 0.63842 -1.18993 -0.77916 0.45821 -0.32095 1.46651 3.72756 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:-4.5314,-.1389,.0968;-5.166,-.5071,-.5213;-5.0025,.0061,.9197;2.0017,1.2378,.8588;1.8575,-2.845,1.2412;2.144,.3093,-2.0351;-1.8675,-.1474,-.0574;-2.8506,-.1895,-.0141;1.1812,1.7493,1.1634;.5696,1.0532,1.6789;-1.6374,.7038,-.4601;.6703,2.0231,.3284;1.5512,-1.9822,.9502;.9775,-2.1223,.1666;3.0276,.188,.2913;2.6787,-.6937,.5499;1.2392,.3484,-2.361;.8442,-.5155,-2.1558;-.2514,-.0021,2.166;.2624,-.8225,2.1162;-.9813,-.1071,1.5191;-.1288,-1.8625,-1.1825;-.887,-1.3377,-.8333;-.4933,-2.5938,-1.6875;-.1511,2.0534,-.9987;-.3123,2.8996,-1.4259;.3739,1.4791,-1.631;3.9391,.2443,.5912; 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 621.9022138563 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 2.706e-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 0.021 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 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:-4.5314,-.1389,.0968;-5.166,-.5071,-.5213;-5.0025,.0061,.9197;2.0017,1.2378,.8588;1.8575,-2.845,1.2412;2.144,.3093,-2.0351;-1.8675,-.1474,-.0574;-2.8506,-.1895,-.0141;1.1812,1.7493,1.1634;.5696,1.0532,1.6789;-1.6374,.7038,-.4601;.6703,2.0231,.3284;1.5512,-1.9822,.9502;.9775,-2.1223,.1666;3.0276,.188,.2913;2.6787,-.6937,.5499;1.2392,.3484,-2.361;.8442,-.5155,-2.1558;-.2514,-.0021,2.166;.2624,-.8225,2.1162;-.9813,-.1071,1.5191;-.1288,-1.8625,-1.1825;-.887,-1.3377,-.8333;-.4933,-2.5938,-1.6875;-.1511,2.0534,-.9987;-.3123,2.8996,-1.4259;.3739,1.4791,-1.631;3.9391,.2443,.5912; -686.93827870 621.90221386 -1308.84049255 -2172.80800178 863.96750922 -1369.61554416 682.67726547 2.00624162 44.999993479032 44.999993479032 89.999986958064 -45.132654798870 -4.026408724245 -49.159063523115 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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-19.9014 -19.6830 -17.6527 -17.1038 -16.8360 -16.5919 -16.2519 -16.0864 -15.8502 -15.4540 -15.1587 -14.4086 -14.3145 -14.2882 -14.1610 -14.0667 -14.0127 -13.9133 -13.6434 -1.2901 -0.2409 0.1139 0.2565 0.6425 1.3809 1.6883 2.2459 2.3188 3.1057 3.7196 4.0567 4.2561 4.7859 5.0321 5.5453 5.9043 5.9843 6.3319 17.1048 17.2613 17.5829 18.8412 19.3574 19.5378 19.6709 19.8465 20.1731 20.5742 20.7796 21.2236 21.5654 21.9971 22.2007 22.5582 22.8189 22.9149 23.2510 23.6727 23.9167 24.2535 24.9174 25.3502 25.4526 25.6075 26.1881 26.7518 27.0600 27.3847 27.6642 28.2169 28.4026 28.8503 28.9020 29.3122 30.1775 30.3813 31.1729 31.3028 31.9297 32.3682 32.7086 34.2554 34.3348 35.6572 41.5606 42.9305 42.9603 44.1004 44.1120 44.2020 44.2746 44.3299 44.3669 44.3961 44.5253 44.5796 44.6273 44.6869 44.7684 44.7745 44.8591 44.8837 45.0130 45.1496 45.3636 45.4547 45.7640 45.9573 46.2941 46.6629 47.2383 47.9949 48.6035 49.0893 49.6032 49.8705 50.2345 50.5031 50.5937 61.7808 63.2494 63.5297 64.6440 64.9504 65.3656 65.8559 66.3838 67.5806 68.4703 68.8290 69.2770 69.5684 69.9563 70.7629 71.8240 72.5849 73.1250 74.9643 681.7486 684.5148 686.5008 687.5176 688.7902 690.2067 691.2491 691.6900 693.7456 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 -0.835579 0.455242 0.456023 0.491247 0.453484 0.446214 -0.912659 0.487853 -0.870083 0.498813 0.457333 0.493684 -0.881887 0.467655 -0.878319 0.469004 -0.857482 0.455465 -0.867432 0.456523 0.465919 -0.881715 0.472690 0.453652 -0.894659 0.460768 0.479097 0.459144 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 8.8356 0.5448 0.5440 0.5088 0.5465 0.5538 8.9127 0.5121 8.8701 0.5012 0.5427 0.5063 8.8819 0.5323 8.8783 0.5310 8.8575 0.5445 8.8674 0.5435 0.5341 8.8817 0.5273 0.5463 8.8947 0.5392 0.5209 0.5409 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 -0.8356 0.4552 0.4560 0.4912 0.4535 0.4462 -0.9127 0.4879 -0.8701 0.4988 0.4573 0.4937 -0.8819 0.4677 -0.8783 0.4690 -0.8575 0.4555 -0.8674 0.4565 0.4659 -0.8817 0.4727 0.4537 -0.8947 0.4608 0.4791 0.4591 1.7066 0.7758 0.7749 0.7874 0.7791 0.7957 1.6805 0.7886 1.7221 0.7722 0.7988 0.7847 1.6856 0.8007 1.6910 0.8007 1.6972 0.8071 1.7123 0.8020 0.8036 1.6945 0.7963 0.7786 1.6909 0.7733 0.7938 0.7744 1.7066 0.7758 0.7749 0.7874 0.7791 0.7957 1.6805 0.7886 1.7221 0.7722 0.7988 0.7847 1.6856 0.8007 1.6910 0.8007 1.6972 0.8071 1.7123 0.8020 0.8036 1.6945 0.7963 0.7786 1.6909 0.7733 0.7938 0.7744 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 0.7744 0.7739 0.1476 0.5806 0.2038 0.7768 0.7653 0.6378 0.7167 0.1310 0.1480 0.5032 0.5735 0.2698 0.2084 0.6593 0.1412 0.1375 0.6550 0.7714 0.7034 0.1933 0.1031 0.7226 0.6706 0.6441 0.7761 0.7692 0.5963 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010882269 -686.868246881226 -0.95724 0.16706 -0.79017 -1.83038 0.63817 -1.19221 -0.77608 0.45688 -0.31920 1.46548 3.72494 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:-4.5325,-.1392,.0947;-5.165,-.5096,-.5243;-5.0061,.0064,.9167;2.0023,1.2373,.861;1.8575,-2.8444,1.241;2.1433,.3101,-2.0366;-1.8676,-.1472,-.0552;-2.8508,-.1896,-.0113;1.1818,1.7493,1.164;.5679,1.0542,1.6791;-1.6383,.7037,-.4581;.6729,2.0226,.3276;1.5515,-1.9814,.9509;.9766,-2.1207,.1681;3.0278,.1879,.2894;2.6789,-.6943,.5459;1.2387,.3491,-2.3625;.8447,-.5151,-2.1588;-.2514,-.0016,2.1678;.2625,-.8219,2.1184;-.9813,-.1076,1.5213;-.1288,-1.8624,-1.1815;-.8869,-1.3376,-.8331;-.4932,-2.5942,-1.6862;-.1498,2.0534,-.9975;-.3104,2.8997,-1.4247;.374,1.4786,-1.6304;3.9395,.243,.5884; 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 621.8433349428 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 2.707e-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 0.042 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:-4.5325,-.1392,.0947;-5.165,-.5096,-.5243;-5.0061,.0064,.9167;2.0023,1.2373,.861;1.8575,-2.8444,1.241;2.1433,.3101,-2.0366;-1.8676,-.1472,-.0552;-2.8508,-.1896,-.0113;1.1818,1.7493,1.164;.5679,1.0542,1.6791;-1.6383,.7037,-.4581;.6729,2.0226,.3276;1.5515,-1.9814,.9509;.9766,-2.1207,.1681;3.0278,.1879,.2894;2.6789,-.6943,.5459;1.2387,.3491,-2.3625;.8447,-.5151,-2.1588;-.2514,-.0016,2.1678;.2625,-.8219,2.1184;-.9813,-.1076,1.5213;-.1288,-1.8624,-1.1815;-.8869,-1.3376,-.8331;-.4932,-2.5942,-1.6862;-.1498,2.0534,-.9975;-.3104,2.8997,-1.4247;.374,1.4786,-1.6304;3.9395,.243,.5884; -686.93823893 621.84333494 -1308.78157387 -2172.68987607 863.90830220 -1369.61709132 682.67885239 2.00623922 44.999991796804 44.999991796804 89.999983593607 -45.132850693234 -4.026382054081 -49.159232747315 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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0.1478 0.5030 0.5733 0.2699 0.2086 0.6593 0.1412 0.1376 0.6550 0.7714 0.7038 0.1933 0.1027 0.7227 0.6706 0.6444 0.7761 0.7692 0.5963 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010879689 -686.868248965799 -0.95853 0.16683 -0.79170 -1.83494 0.63870 -1.19624 -0.78091 0.45689 -0.32402 1.47064 3.73806 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:-4.5325,-.1392,.0947;-5.165,-.5096,-.5243;-5.0061,.0064,.9167;2.0023,1.2373,.861;1.8575,-2.8444,1.241;2.1433,.3101,-2.0366;-1.8676,-.1472,-.0552;-2.8508,-.1896,-.0113;1.1818,1.7493,1.164;.5679,1.0542,1.6791;-1.6383,.7037,-.4581;.6729,2.0226,.3276;1.5515,-1.9814,.9509;.9766,-2.1207,.1681;3.0278,.1879,.2894;2.6789,-.6943,.5459;1.2387,.3491,-2.3625;.8447,-.5151,-2.1588;-.2514,-.0016,2.1678;.2625,-.8219,2.1184;-.9813,-.1076,1.5213;-.1288,-1.8624,-1.1815;-.8869,-1.3376,-.8331;-.4932,-2.5942,-1.6862;-.1498,2.0534,-.9975;-.3104,2.8997,-1.4247;.374,1.4786,-1.6304;3.9395,.243,.5884; 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 621.8433349428 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 2.707e-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 0.026 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 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