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:1.6374,-1.3103,-1.9217;1.9006,-1.0273,-2.8019;1.8905,-2.261,-1.846;1.4793,1.3342,.5807;2.3224,-.2769,-.5952;-1.2459,-1.2308,.5065;-.9844,-.8354,-1.3017;-1.579,-1.2535,-1.9299;.7266,1.9682,.8186;.2301,1.6295,1.6265;-.0716,-1.0666,-1.5777;-.0101,1.9957,.0142;2.5481,.3038,.1555;3.44,.6285,.0163;2.2359,-3.9072,-1.7118;2.5543,-4.4657,-2.4249;-1.3087,-1.3154,1.474;-2.1283,-1.7794,1.6568;-.8748,1.0175,2.6034;-.671,.9583,3.5403;-1.0597,.098,2.2749;-3.0141,2.2273,.8666;-2.5758,2.0212,1.7014;-3.4946,3.0467,1.0013;-1.023,1.929,-.8734;-1.1097,1.0045,-1.1748;-1.8454,2.1301,-.3613;2.5664,-4.2949,-.8985; 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 594.0331004679 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 2.436e-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 0.028 sec Total time needed 0.034 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:1.6374,-1.3103,-1.9217;1.9006,-1.0273,-2.8019;1.8905,-2.261,-1.846;1.4793,1.3342,.5807;2.3224,-.2769,-.5952;-1.2459,-1.2308,.5065;-.9844,-.8354,-1.3017;-1.579,-1.2535,-1.9299;.7266,1.9682,.8186;.2301,1.6295,1.6265;-.0716,-1.0666,-1.5777;-.0101,1.9957,.0142;2.5481,.3038,.1555;3.44,.6285,.0163;2.2359,-3.9072,-1.7118;2.5543,-4.4657,-2.4249;-1.3087,-1.3154,1.474;-2.1283,-1.7794,1.6568;-.8748,1.0175,2.6034;-.671,.9583,3.5403;-1.0597,.098,2.2749;-3.0141,2.2273,.8666;-2.5758,2.0212,1.7014;-3.4946,3.0467,1.0013;-1.023,1.929,-.8734;-1.1097,1.0045,-1.1748;-1.8454,2.1301,-.3613;2.5664,-4.2949,-.8985; -686.92743388 594.03310047 -1280.96053434 -2118.00407092 837.04353657 -1369.67434117 682.74690730 2.00612310 45.000055654310 45.000055654310 90.000111308620 -45.143249767979 -4.022989941136 -49.166239709115 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 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64.7600 65.5505 65.8625 66.5116 66.7554 68.6865 68.8594 69.4837 69.7027 69.9544 70.6014 71.5899 71.8687 72.5518 74.1093 76.8974 682.5244 684.6607 685.6919 687.5841 688.3156 691.0592 691.4363 691.9462 694.8902 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 -0.880462 0.450678 0.486304 0.498311 0.466977 0.458078 -0.875780 0.449794 -0.889550 0.489800 0.472364 0.496969 -0.869443 0.450959 -0.833789 0.455782 -0.864907 0.442352 -0.888933 0.453358 0.477725 -0.845794 0.448642 0.448460 -0.892011 0.461285 0.476129 0.456702 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 8.8805 0.5493 0.5137 0.5017 0.5330 0.5419 8.8758 0.5502 8.8896 0.5102 0.5276 0.5030 8.8694 0.5490 8.8338 0.5442 8.8649 0.5576 8.8889 0.5466 0.5223 8.8458 0.5514 0.5515 8.8920 0.5387 0.5239 0.5433 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 -0.8805 0.4507 0.4863 0.4983 0.4670 0.4581 -0.8758 0.4498 -0.8896 0.4898 0.4724 0.4970 -0.8694 0.4510 -0.8338 0.4558 -0.8649 0.4424 -0.8889 0.4534 0.4777 -0.8458 0.4486 0.4485 -0.8920 0.4613 0.4761 0.4567 1.7052 0.7793 0.7859 0.7797 0.8001 0.8074 1.7000 0.7809 1.6902 0.7881 0.7959 0.7681 1.6839 0.7801 1.7085 0.7752 1.6762 0.7868 1.6865 0.7791 0.7946 1.6961 0.8029 0.7822 1.6872 0.8058 0.7984 0.7743 1.7052 0.7793 0.7859 0.7797 0.8001 0.8074 1.7000 0.7809 1.6902 0.7881 0.7959 0.7681 1.6839 0.7801 1.7085 0.7752 1.6762 0.7868 1.6865 0.7791 0.7946 1.6961 0.8029 0.7822 1.6872 0.8058 0.7984 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 0.7777 0.6332 0.1216 0.1365 0.1499 0.5726 0.2030 0.6753 0.1132 0.6921 0.7791 0.6566 0.1177 0.5907 0.4632 0.1941 0.3049 0.7781 0.7745 0.7737 0.7865 0.1716 0.7761 0.6192 0.7378 0.7812 0.1572 0.6856 0.6402 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009758834 -686.863504274876 0.58975 0.28352 0.87327 -2.45956 0.44899 -2.01057 -0.76337 0.07054 -0.69284 2.29891 5.84337 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:1.64,-1.3111,-1.9233;1.9032,-1.0266,-2.803;1.8919,-2.2624,-1.849;1.4796,1.3356,.5749;2.3234,-.2796,-.594;-1.2476,-1.2298,.5065;-.9841,-.8348,-1.3032;-1.5802,-1.2506,-1.9314;.727,1.9682,.8176;.2327,1.6242,1.6244;-.0721,-1.0685,-1.5789;-.0118,2.0007,.0151;2.5482,.3026,.156;3.4399,.6292,.0165;2.2379,-3.9054,-1.7093;2.5506,-4.4687,-2.4209;-1.3085,-1.316,1.474;-2.128,-1.7802,1.6568;-.8746,1.0165,2.603;-.669,.9563,3.5395;-1.0609,.0972,2.2741;-3.0148,2.2267,.8679;-2.5766,2.0205,1.7028;-3.4971,3.0455,1.003;-1.0237,1.9315,-.8729;-1.1103,1.0069,-1.1738;-1.8457,2.1323,-.3599;2.5661,-4.292,-.8942; 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 593.9532606809 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 2.435e-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 0.117 sec Total time needed 0.127 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:1.64,-1.3111,-1.9233;1.9032,-1.0266,-2.803;1.8919,-2.2624,-1.849;1.4796,1.3356,.5749;2.3234,-.2796,-.594;-1.2476,-1.2298,.5065;-.9841,-.8348,-1.3032;-1.5802,-1.2506,-1.9314;.727,1.9682,.8176;.2327,1.6242,1.6244;-.0721,-1.0685,-1.5789;-.0118,2.0007,.0151;2.5482,.3026,.156;3.4399,.6292,.0165;2.2379,-3.9054,-1.7093;2.5506,-4.4687,-2.4209;-1.3085,-1.316,1.474;-2.128,-1.7802,1.6568;-.8746,1.0165,2.603;-.669,.9563,3.5395;-1.0609,.0972,2.2741;-3.0148,2.2267,.8679;-2.5766,2.0205,1.7028;-3.4971,3.0455,1.003;-1.0237,1.9315,-.8729;-1.1103,1.0069,-1.1738;-1.8457,2.1323,-.3599;2.5661,-4.292,-.8942; -686.92741104 593.95326068 -1280.88067172 -2117.84854733 836.96787561 -1369.67227178 682.74486074 2.00612608 45.000057057078 45.000057057078 90.000114114156 -45.142947290166 -4.022933818832 -49.165881108998 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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0.7791 0.6571 0.1175 0.5909 0.4630 0.1941 0.3048 0.7781 0.7743 0.7736 0.7865 0.1717 0.7761 0.6191 0.7377 0.7811 0.1573 0.6859 0.6402 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009755291 -686.863509276036 0.57818 0.28392 0.86211 -2.46105 0.44798 -2.01307 -0.76384 0.07002 -0.69382 2.29719 5.83899 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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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 593.8484116095 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 2.434e-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 0.015 sec Total time needed 0.053 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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63.9134 64.7502 65.5365 65.8602 66.5159 66.7110 68.6775 68.8271 69.4455 69.6861 69.9436 70.5520 71.6412 71.8993 72.5757 74.1161 76.8942 682.5248 684.6504 685.6766 687.5944 688.3089 691.0625 691.4332 691.9380 694.8824 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 -0.880792 0.450324 0.486377 0.498056 0.467009 0.457921 -0.875516 0.449744 -0.889477 0.489466 0.472039 0.497215 -0.869294 0.450933 -0.834183 0.456205 -0.864472 0.442454 -0.888990 0.453113 0.477624 -0.845789 0.448794 0.448508 -0.891535 0.461100 0.476175 0.456990 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 8.8808 0.5497 0.5136 0.5019 0.5330 0.5421 8.8755 0.5503 8.8895 0.5105 0.5280 0.5028 8.8693 0.5491 8.8342 0.5438 8.8645 0.5575 8.8890 0.5469 0.5224 8.8458 0.5512 0.5515 8.8915 0.5389 0.5238 0.5430 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 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0.6750 0.1127 0.6926 0.7792 0.6578 0.1170 0.5915 0.4628 0.1938 0.3050 0.7781 0.7741 0.7734 0.7864 0.1717 0.7763 0.6191 0.7377 0.7811 0.1575 0.6864 0.6399 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009750307 -686.863515958987 0.57172 0.28234 0.85406 -2.46071 0.44754 -2.01317 -0.75993 0.06908 -0.69084 2.29337 5.82928 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:1.644,-1.3128,-1.9273;1.9132,-1.0292,-2.8054;1.8963,-2.264,-1.8484;1.4791,1.3313,.5725;2.3248,-.2815,-.5978;-1.2475,-1.2329,.5043;-.9857,-.83,-1.308;-1.5832,-1.2422,-1.9372;.7291,1.9682,.8133;.2349,1.6269,1.6206;-.0747,-1.0636,-1.5851;-.0114,2.0018,.0117;2.5478,.2998,.1535;3.4383,.6296,.0152;2.2396,-3.9026,-1.6989;2.54,-4.4777,-2.4064;-1.309,-1.3191,1.4716;-2.1291,-1.7826,1.6535;-.8715,1.0116,2.6003;-.6625,.9492,3.5358;-1.0594,.0928,2.2703;-3.0162,2.2245,.8739;-2.577,2.0185,1.7083;-3.5034,3.0399,1.0108;-1.0274,1.9404,-.8705;-1.113,1.0178,-1.177;-1.8488,2.1365,-.3544;2.5682,-4.2822,-.8809; 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 593.8209590413 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 2.434e-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 0.056 sec Total time needed 0.089 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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0.1125 0.6929 0.7792 0.6585 0.1166 0.5919 0.4625 0.1934 0.3051 0.7782 0.7740 0.7734 0.7864 0.1717 0.7764 0.6191 0.7376 0.7810 0.1576 0.6868 0.6397 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009747612 -686.863518929258 0.56994 0.28049 0.85043 -2.46538 0.44830 -2.01708 -0.75870 0.06839 -0.69031 2.29529 5.83417 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:1.644,-1.3128,-1.9273;1.9132,-1.0292,-2.8054;1.8963,-2.264,-1.8484;1.4791,1.3313,.5725;2.3248,-.2815,-.5978;-1.2475,-1.2329,.5043;-.9857,-.83,-1.308;-1.5832,-1.2422,-1.9372;.7291,1.9682,.8133;.2349,1.6269,1.6206;-.0747,-1.0636,-1.5851;-.0114,2.0018,.0117;2.5478,.2998,.1535;3.4383,.6296,.0152;2.2396,-3.9026,-1.6989;2.54,-4.4777,-2.4064;-1.309,-1.3191,1.4716;-2.1291,-1.7826,1.6535;-.8715,1.0116,2.6003;-.6625,.9492,3.5358;-1.0594,.0928,2.2703;-3.0162,2.2245,.8739;-2.577,2.0185,1.7083;-3.5034,3.0399,1.0108;-1.0274,1.9404,-.8705;-1.113,1.0178,-1.177;-1.8488,2.1365,-.3544;2.5682,-4.2822,-.8809; 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 593.8209590413 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 2.434e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.166 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:1.644,-1.3128,-1.9273;1.9132,-1.0292,-2.8054;1.8963,-2.264,-1.8484;1.4791,1.3313,.5725;2.3248,-.2815,-.5978;-1.2475,-1.2329,.5043;-.9857,-.83,-1.308;-1.5832,-1.2422,-1.9372;.7291,1.9682,.8133;.2349,1.6269,1.6206;-.0747,-1.0636,-1.5851;-.0114,2.0018,.0117;2.5478,.2998,.1535;3.4383,.6296,.0152;2.2396,-3.9026,-1.6989;2.54,-4.4777,-2.4064;-1.309,-1.3191,1.4716;-2.1291,-1.7826,1.6535;-.8715,1.0116,2.6003;-.6625,.9492,3.5358;-1.0594,.0928,2.2703;-3.0162,2.2245,.8739;-2.577,2.0185,1.7083;-3.5034,3.0399,1.0108;-1.0274,1.9404,-.8705;-1.113,1.0178,-1.177;-1.8488,2.1365,-.3544;2.5682,-4.2822,-.8809; -686.92734886 593.82095904 -1280.74830790 -2117.59000317 836.84169527 -1369.67105685 682.74370799 2.00612769 45.000062704869 45.000062704869 90.000125409739 -45.142800617908 -4.022848977982 -49.165649595890 0 1 2 3 4 5 6 7 8 9 10 11 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