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:-2.0418,-.0627,-1.6019;-2.5288,-.1785,-2.4222;-2.7012,-.0871,-.8567;1.7396,.7547,.1765;5.0702,-1.067,-1.6645;-4.3962,-.4739,.6708;-1.3476,-1.4247,1.8707;-.8762,-1.7103,1.0604;1.2278,1.6336,.4866;.7407,1.4277,1.3519;-1.3091,-2.1577,2.4908;.554,1.9005,-.2257;4.2751,-.6209,-1.9654;4.5725,.1645,-2.4304;2.2722,-.4764,-.1881;3.0044,-.5111,-.8447;-3.493,-.1682,.5672;-2.9411,-.6682,1.191;-.0276,.9171,2.5849;-.5414,1.4975,3.1486;-.533,.0934,2.4534;-.2174,-1.853,-.6176;-.2479,-2.7167,-1.0375;-.8273,-1.2722,-1.1216;-.4621,2.1553,-1.338;-.9359,2.9881,-1.3671;-1.1034,1.4342,-1.4986;1.5691,-1.0837,-.4664; 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 597.0769062885 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 2.393e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.061 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:-2.0418,-.0627,-1.6019;-2.5288,-.1785,-2.4222;-2.7012,-.0871,-.8567;1.7396,.7547,.1765;5.0702,-1.067,-1.6645;-4.3962,-.4739,.6708;-1.3476,-1.4247,1.8707;-.8762,-1.7103,1.0604;1.2278,1.6336,.4866;.7407,1.4277,1.3519;-1.3091,-2.1577,2.4908;.554,1.9005,-.2257;4.2751,-.6209,-1.9654;4.5725,.1645,-2.4304;2.2722,-.4764,-.1881;3.0044,-.5111,-.8447;-3.493,-.1682,.5672;-2.9411,-.6682,1.191;-.0276,.9171,2.5849;-.5414,1.4975,3.1486;-.533,.0934,2.4534;-.2174,-1.853,-.6176;-.2479,-2.7167,-1.0375;-.8273,-1.2722,-1.1216;-.4621,2.1553,-1.338;-.9359,2.9881,-1.3671;-1.1034,1.4342,-1.4986;1.5691,-1.0837,-.4664; -686.93122271 597.07690629 -1284.00812900 -2124.09321704 840.08508804 -1369.68321623 682.75199352 2.00612115 45.000010894407 45.000010894407 90.000021788814 -45.147044753747 -4.023953055170 -49.170997808917 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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-19.8262 -19.7662 -19.7450 -19.7138 -17.1362 -17.0053 -16.5287 -16.2031 -16.0354 -15.5271 -15.4209 -15.1741 -14.7611 -14.3039 -14.1459 -14.0656 -13.7261 -13.6679 -13.6537 -13.6411 -13.4792 -1.0574 0.1334 0.1652 0.4684 0.6383 1.1900 1.3189 2.4500 2.5439 3.4865 3.8269 4.0310 4.4368 5.1274 5.1549 5.7272 6.0640 7.0252 7.4957 17.5486 17.8810 18.6104 18.9577 19.6475 19.9525 20.0968 20.1866 20.2587 20.7688 21.2081 21.7178 22.0014 22.2425 22.6013 22.7688 23.0197 23.0961 23.1882 23.5380 23.6469 23.9923 24.2122 25.0681 25.3648 26.1242 26.5905 26.7816 27.3838 27.6985 28.0277 28.1840 28.4546 28.5686 28.8157 29.1410 29.5180 29.6508 30.4274 30.6023 31.7269 32.4244 33.0156 33.9739 35.2597 35.7183 42.3043 43.3677 43.7036 43.8136 44.3235 44.3772 44.4318 44.4694 44.5416 44.6624 44.8570 44.8959 44.9681 45.0381 45.0476 45.0923 45.1161 45.1398 45.1917 45.2255 45.3322 45.3802 45.7218 46.5994 46.8687 47.1138 48.3196 48.6908 49.0169 49.4944 49.8826 50.3041 50.3801 50.8549 51.0231 62.0482 63.5771 64.4897 64.9255 65.4308 65.8924 66.2727 66.5670 68.2537 69.2327 69.3418 69.6804 69.9143 70.5676 71.2066 72.2077 72.3882 75.1114 77.1115 682.4526 684.2522 687.0900 687.3722 688.4833 690.5214 691.5944 691.9324 694.9204 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 -0.886893 0.452253 0.479105 0.507109 0.452074 0.447624 -0.873195 0.466241 -0.890474 0.500463 0.454135 0.496975 -0.824612 0.450619 -0.907812 0.481076 -0.863900 0.459619 -0.869579 0.450846 0.466572 -0.872994 0.450085 0.468588 -0.873493 0.450428 0.470175 0.458962 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 8.8869 0.5477 0.5209 0.4929 0.5479 0.5524 8.8732 0.5338 8.8905 0.4995 0.5459 0.5030 8.8246 0.5494 8.9078 0.5189 8.8639 0.5404 8.8696 0.5492 0.5334 8.8730 0.5499 0.5314 8.8735 0.5496 0.5298 0.5410 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 -0.8869 0.4523 0.4791 0.5071 0.4521 0.4476 -0.8732 0.4662 -0.8905 0.5005 0.4541 0.4970 -0.8246 0.4506 -0.9078 0.4811 -0.8639 0.4596 -0.8696 0.4508 0.4666 -0.8730 0.4501 0.4686 -0.8735 0.4504 0.4702 0.4590 1.6951 0.7793 0.7931 0.7615 0.7776 0.7836 1.7006 0.8016 1.6930 0.7770 0.7777 0.7808 1.7177 0.7790 1.6551 0.7949 1.6787 0.8025 1.6825 0.7807 0.8008 1.6995 0.7807 0.7999 1.6792 0.7810 0.7982 0.8028 1.6951 0.7793 0.7931 0.7615 0.7776 0.7836 1.7006 0.8016 1.6930 0.7770 0.7777 0.7808 1.7177 0.7790 1.6551 0.7949 1.6787 0.8025 1.6825 0.7807 0.8008 1.6995 0.7807 0.7999 1.6792 0.7810 0.7982 0.8028 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 0.7765 0.6119 0.1379 0.1319 0.1774 0.4962 0.2649 0.7775 0.7820 0.6651 0.7759 0.1050 0.1230 0.1338 0.5709 0.5662 0.2025 0.2091 0.7787 0.1506 0.6406 0.7040 0.6958 0.7780 0.6747 0.7793 0.6590 0.7785 0.6632 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.009683851 -686.866566946547 -1.72271 0.71651 -1.00620 -1.55271 0.52614 -1.02657 -0.79933 0.11656 -0.68276 1.59137 4.04494 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:-2.0406,-.066,-1.6037;-2.5275,-.1808,-2.4241;-2.7005,-.0823,-.8585;1.7386,.7547,.1785;5.067,-1.0661,-1.6649;-4.3943,-.4777,.6684;-1.3463,-1.4229,1.8718;-.8795,-1.7108,1.0598;1.2278,1.6338,.4891;.7393,1.4281,1.3539;-1.3102,-2.1563,2.4914;.5559,1.9016,-.2243;4.2719,-.6202,-1.9666;4.5695,.1659,-2.4304;2.2698,-.4767,-.1885;3.0025,-.5104,-.8446;-3.4917,-.17,.5652;-2.9392,-.6682,1.1903;-.0242,.9163,2.588;-.5383,1.4971,3.1524;-.5312,.0938,2.4543;-.2192,-1.8539,-.6154;-.2502,-2.7172,-1.0359;-.8246,-1.2705,-1.1221;-.4605,2.1542,-1.3382;-.9345,2.9879,-1.3711;-1.1008,1.4324,-1.4998;1.566,-1.0818,-.469; 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 597.1295189254 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 2.394e-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 0.010 sec Total time needed 0.016 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:-2.0406,-.066,-1.6037;-2.5275,-.1808,-2.4241;-2.7005,-.0823,-.8585;1.7386,.7547,.1785;5.067,-1.0661,-1.6649;-4.3943,-.4777,.6684;-1.3463,-1.4229,1.8718;-.8795,-1.7108,1.0598;1.2278,1.6338,.4891;.7393,1.4281,1.3539;-1.3102,-2.1563,2.4914;.5559,1.9016,-.2243;4.2719,-.6202,-1.9666;4.5695,.1659,-2.4304;2.2698,-.4767,-.1885;3.0025,-.5104,-.8446;-3.4917,-.17,.5652;-2.9392,-.6682,1.1903;-.0242,.9163,2.588;-.5383,1.4971,3.1524;-.5312,.0938,2.4543;-.2192,-1.8539,-.6154;-.2502,-2.7172,-1.0359;-.8246,-1.2705,-1.1221;-.4605,2.1542,-1.3382;-.9345,2.9879,-1.3711;-1.1008,1.4324,-1.4998;1.566,-1.0818,-.469; -686.93125005 597.12951893 -1284.06076898 -2124.19936836 840.13859939 -1369.67898323 682.74773318 2.00612747 45.000010301238 45.000010301238 90.000020602476 -45.146577964472 -4.023950969555 -49.170528934027 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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64.9177 65.4104 65.8944 66.2603 66.5686 68.2450 69.2285 69.3387 69.6868 69.8956 70.5640 71.2086 72.2173 72.3935 75.0961 77.1148 682.4561 684.2517 687.1033 687.3719 688.4768 690.5337 691.5841 691.9346 694.9174 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 -0.887069 0.452317 0.479327 0.507054 0.452068 0.447609 -0.873378 0.466464 -0.890458 0.500410 0.454136 0.496967 -0.824526 0.450592 -0.907808 0.480985 -0.864119 0.459557 -0.869285 0.450762 0.466702 -0.873040 0.450147 0.468813 -0.873431 0.450420 0.469893 0.458891 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 8.8871 0.5477 0.5207 0.4929 0.5479 0.5524 8.8734 0.5335 8.8905 0.4996 0.5459 0.5030 8.8245 0.5494 8.9078 0.5190 8.8641 0.5404 8.8693 0.5492 0.5333 8.8730 0.5499 0.5312 8.8734 0.5496 0.5301 0.5411 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 -0.8871 0.4523 0.4793 0.5071 0.4521 0.4476 -0.8734 0.4665 -0.8905 0.5004 0.4541 0.4970 -0.8245 0.4506 -0.9078 0.4810 -0.8641 0.4596 -0.8693 0.4508 0.4667 -0.8730 0.4501 0.4688 -0.8734 0.4504 0.4699 0.4589 1.6950 0.7793 0.7928 0.7616 0.7776 0.7837 1.7005 0.8014 1.6930 0.7771 0.7777 0.7808 1.7178 0.7790 1.6550 0.7950 1.6783 0.8026 1.6830 0.7808 0.8007 1.6997 0.7806 0.7996 1.6791 0.7811 0.7985 0.8029 1.6950 0.7793 0.7928 0.7616 0.7776 0.7837 1.7005 0.8014 1.6930 0.7771 0.7777 0.7808 1.7178 0.7790 1.6550 0.7950 1.6783 0.8026 1.6830 0.7808 0.8007 1.6997 0.7806 0.7996 1.6791 0.7811 0.7985 0.8029 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 0.7764 0.6119 0.1379 0.1318 0.1771 0.4962 0.2649 0.7775 0.7820 0.6646 0.7759 0.1053 0.1230 0.1341 0.5703 0.5667 0.2031 0.2086 0.7787 0.1507 0.6406 0.7039 0.6956 0.7781 0.6745 0.7793 0.6588 0.7785 0.6635 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.009685673 -686.866562229406 -1.72624 0.71744 -1.00880 -1.53910 0.52362 -1.01547 -0.80852 0.11901 -0.68952 1.58880 4.03842 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:-2.0391,-.0668,-1.6069;-2.524,-.1832,-2.4283;-2.6992,-.089,-.8622;1.737,.7552,.1805;5.0619,-1.0646,-1.6659;-4.3916,-.481,.6649;-1.3459,-1.4201,1.8719;-.8793,-1.7081,1.0598;1.2277,1.6342,.4933;.7403,1.4281,1.3589;-1.3112,-2.1538,2.4912;.556,1.9026,-.2195;4.267,-.6186,-1.9684;4.565,.1683,-2.4306;2.2666,-.4764,-.1891;2.998,-.5096,-.8466;-3.4899,-.1702,.5622;-2.9366,-.6666,1.1884;-.0198,.9153,2.5925;-.5343,1.4956,3.1577;-.5274,.0933,2.4568;-.2214,-1.8531,-.6145;-.2524,-2.7178,-1.032;-.8289,-1.2721,-1.1215;-.4575,2.1536,-1.3385;-.9309,2.9883,-1.3774;-1.0972,1.4319,-1.5021;1.5622,-1.0814,-.4683; 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 597.2175309032 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 2.396e-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 0.010 sec Total time needed 0.016 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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64.9141 65.3963 65.8952 66.2634 66.5900 68.2551 69.2263 69.3388 69.6954 69.8851 70.5737 71.2054 72.2067 72.4049 75.0760 77.1230 682.4527 684.2539 687.1126 687.3793 688.4872 690.5384 691.5983 691.9391 694.9189 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 -0.886976 0.452333 0.479184 0.506989 0.452049 0.447483 -0.873432 0.466485 -0.890337 0.500516 0.454159 0.496891 -0.824455 0.450598 -0.908052 0.480958 -0.863890 0.459477 -0.869190 0.450860 0.466760 -0.873226 0.450144 0.468811 -0.873521 0.450410 0.469971 0.458997 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 8.8870 0.5477 0.5208 0.4930 0.5480 0.5525 8.8734 0.5335 8.8903 0.4995 0.5458 0.5031 8.8245 0.5494 8.9081 0.5190 8.8639 0.5405 8.8692 0.5491 0.5332 8.8732 0.5499 0.5312 8.8735 0.5496 0.5300 0.5410 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 -0.8870 0.4523 0.4792 0.5070 0.4520 0.4475 -0.8734 0.4665 -0.8903 0.5005 0.4542 0.4969 -0.8245 0.4506 -0.9081 0.4810 -0.8639 0.4595 -0.8692 0.4509 0.4668 -0.8732 0.4501 0.4688 -0.8735 0.4504 0.4700 0.4590 1.6951 0.7792 0.7930 0.7617 0.7776 0.7837 1.7006 0.8014 1.6931 0.7769 0.7777 0.7810 1.7179 0.7790 1.6547 0.7951 1.6787 0.8027 1.6833 0.7807 0.8006 1.6995 0.7806 0.7997 1.6790 0.7811 0.7984 0.8029 1.6951 0.7792 0.7930 0.7617 0.7776 0.7837 1.7006 0.8014 1.6931 0.7769 0.7777 0.7810 1.7179 0.7790 1.6547 0.7951 1.6787 0.8027 1.6833 0.7807 0.8006 1.6995 0.7806 0.7997 1.6790 0.7811 0.7984 0.8029 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 0.7764 0.6117 0.1388 0.1313 0.1775 0.4965 0.2648 0.7776 0.7821 0.6642 0.7759 0.1056 0.1231 0.1345 0.5697 0.5672 0.2036 0.2082 0.7787 0.1508 0.6405 0.7037 0.6954 0.7780 0.6743 0.7793 0.6580 0.7785 0.6639 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.009688013 -686.866573228512 -1.72794 0.71732 -1.01062 -1.54721 0.52588 -1.02132 -0.80999 0.12189 -0.68810 1.59309 4.04931 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:-2.0366,-.0693,-1.6109;-2.5202,-.1865,-2.433;-2.6975,-.0905,-.8668;1.7355,.7557,.1836;5.0554,-1.0625,-1.6681;-4.3887,-.4861,.6599;-1.3463,-1.4166,1.8719;-.8763,-1.7034,1.0611;1.2275,1.6347,.498;.7415,1.428,1.365;-1.3125,-2.1504,2.4912;.5557,1.9031,-.2141;4.2609,-.6162,-1.9708;4.5593,.1715,-2.4313;2.2627,-.4761,-.1896;2.9922,-.5089,-.8492;-3.4883,-.1715,.5575;-2.9338,-.6641,1.1857;-.015,.914,2.5981;-.529,1.4936,3.1641;-.5236,.0928,2.4607;-.2244,-1.8534,-.6129;-.2547,-2.7194,-1.0279;-.8323,-1.274,-1.1217;-.4541,2.1523,-1.3394;-.9257,2.9872,-1.3845;-1.0941,1.4313,-1.5037;1.5574,-1.0812,-.4668; 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 597.3210570256 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 2.398e-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 0.073 sec Total time needed 0.095 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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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 597.5598779393 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 2.400e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.076 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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0.6627 0.7759 0.1067 0.1235 0.1357 0.5676 0.5693 0.2053 0.2065 0.7787 0.1509 0.6404 0.7028 0.6948 0.7777 0.6736 0.7791 0.6556 0.7785 0.6657 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.009696149 -686.866589307213 -1.73057 0.71549 -1.01508 -1.55387 0.52979 -1.02407 -0.82268 0.13172 -0.69095 1.59892 4.06413 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:-2.0295,-.0766,-1.6212;-2.5097,-.1956,-2.445;-2.6935,-.0958,-.8797;1.7316,.7554,.1926;5.0375,-1.056,-1.6791;-4.383,-.4963,.6456;-1.3447,-1.4058,1.8739;-.8762,-1.6955,1.0627;1.2272,1.6352,.5102;.7426,1.4273,1.3787;-1.3181,-2.1412,2.4917;.5575,1.9045,-.2022;4.2422,-.6087,-1.9781;4.5392,.1813,-2.4355;2.2532,-.4769,-.1868;2.9795,-.5074,-.8502;-3.4852,-.1743,.5435;-2.928,-.6577,1.1765;-.0017,.9106,2.614;-.5102,1.4901,3.1843;-.5166,.0939,2.4724;-.229,-1.8551,-.6076;-.2588,-2.7235,-1.0177;-.834,-1.2767,-1.1223;-.4453,2.1481,-1.3398;-.9139,2.9827,-1.4002;-1.0837,1.4278,-1.5105;1.5457,-1.0797,-.4639; 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 597.5899487035 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 2.399e-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 0.012 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 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:-2.0295,-.0766,-1.6212;-2.5097,-.1956,-2.445;-2.6935,-.0958,-.8797;1.7316,.7554,.1926;5.0375,-1.056,-1.6791;-4.383,-.4963,.6456;-1.3447,-1.4058,1.8739;-.8762,-1.6955,1.0627;1.2272,1.6352,.5102;.7426,1.4273,1.3787;-1.3181,-2.1412,2.4917;.5575,1.9045,-.2022;4.2422,-.6087,-1.9781;4.5392,.1813,-2.4355;2.2532,-.4769,-.1868;2.9795,-.5074,-.8502;-3.4852,-.1743,.5435;-2.928,-.6577,1.1765;-.0017,.9106,2.614;-.5102,1.4901,3.1843;-.5166,.0939,2.4724;-.229,-1.8551,-.6076;-.2588,-2.7235,-1.0177;-.834,-1.2767,-1.1223;-.4453,2.1481,-1.3398;-.9139,2.9827,-1.4002;-1.0837,1.4278,-1.5105;1.5457,-1.0797,-.4639; -686.93145707 597.58994870 -1284.52140578 -2125.11239384 840.59098806 -1369.68229745 682.75084038 2.00612320 45.000012472889 45.000012472889 90.000024945779 -45.146985475332 -4.024211378938 -49.171196854270 0 1 2 3 4 5 6 7 8 9 10 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64.9444 65.4096 65.9257 66.2859 66.6528 68.2480 69.2309 69.3421 69.7272 69.8641 70.5995 71.1914 72.2054 72.4242 74.9698 77.1513 682.4598 684.2595 687.1456 687.3924 688.4946 690.5502 691.6116 691.9515 694.9161 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 -0.886915 0.452412 0.479319 0.506786 0.452031 0.447364 -0.873729 0.466949 -0.889981 0.500678 0.454080 0.496660 -0.824347 0.450626 -0.908756 0.480861 -0.864088 0.459462 -0.868840 0.451159 0.467018 -0.873950 0.450314 0.469353 -0.873616 0.450453 0.469558 0.459141 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 8.8869 0.5476 0.5207 0.4932 0.5480 0.5526 8.8737 0.5331 8.8900 0.4993 0.5459 0.5033 8.8243 0.5494 8.9088 0.5191 8.8641 0.5405 8.8688 0.5488 0.5330 8.8739 0.5497 0.5306 8.8736 0.5495 0.5304 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 -0.8869 0.4524 0.4793 0.5068 0.4520 0.4474 -0.8737 0.4669 -0.8900 0.5007 0.4541 0.4967 -0.8243 0.4506 -0.9088 0.4809 -0.8641 0.4595 -0.8688 0.4512 0.4670 -0.8739 0.4503 0.4694 -0.8736 0.4505 0.4696 0.4591 1.6953 0.7792 0.7928 0.7618 0.7776 0.7838 1.7008 0.8011 1.6935 0.7766 0.7777 0.7814 1.7181 0.7790 1.6538 0.7951 1.6784 0.8030 1.6843 0.7804 0.8004 1.6994 0.7805 0.7994 1.6786 0.7811 0.7987 0.8030 1.6953 0.7792 0.7928 0.7618 0.7776 0.7838 1.7008 0.8011 1.6935 0.7766 0.7777 0.7814 1.7181 0.7790 1.6538 0.7951 1.6784 0.8030 1.6843 0.7804 0.8004 1.6994 0.7805 0.7994 1.6786 0.7811 0.7987 0.8030 -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 0.7763 0.6114 0.1409 0.1298 0.1775 0.4968 0.2648 0.7776 0.7822 0.6627 0.7759 0.1065 0.1236 0.1355 0.5676 0.5695 0.2054 0.2064 0.7787 0.1509 0.6405 0.7027 0.6948 0.7777 0.6736 0.7791 0.6555 0.7785 0.6658 0 1 0 2 0 23 0 26 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.009696785 -686.866593447622 -1.72648 0.71444 -1.01204 -1.54350 0.52778 -1.01572 -0.82438 0.13224 -0.69215 1.59216 4.04695 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:-2.0295,-.0766,-1.6212;-2.5097,-.1956,-2.445;-2.6935,-.0958,-.8797;1.7316,.7554,.1926;5.0375,-1.056,-1.6791;-4.383,-.4963,.6456;-1.3447,-1.4058,1.8739;-.8762,-1.6955,1.0627;1.2272,1.6352,.5102;.7426,1.4273,1.3787;-1.3181,-2.1412,2.4917;.5575,1.9045,-.2022;4.2422,-.6087,-1.9781;4.5392,.1813,-2.4355;2.2532,-.4769,-.1868;2.9795,-.5074,-.8502;-3.4852,-.1743,.5435;-2.928,-.6577,1.1765;-.0017,.9106,2.614;-.5102,1.4901,3.1843;-.5166,.0939,2.4724;-.229,-1.8551,-.6076;-.2588,-2.7235,-1.0177;-.834,-1.2767,-1.1223;-.4453,2.1481,-1.3398;-.9139,2.9827,-1.4002;-1.0837,1.4278,-1.5105;1.5457,-1.0797,-.4639; 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 597.5899487035 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 2.399e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 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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