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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3336,.7208,-3.2628;-2.8056,.1267,-3.8498;-2.9017,1.4837,-3.1343;1.0945,1.6664,.3464;2.5127,.2939,-1.649;-3.0135,-1.359,2.5221;1.5698,-1.1075,1.8038;.9199,-1.5807,1.2421;.1053,1.7638,.3611;-.2544,1.3708,1.3446;2.057,-1.775,2.293;-.2297,1.1639,-.3843;1.9938,-.0477,-2.3897;2.3277,.3741,-3.1841;2.6194,.9061,.3137;3.381,1.3599,.6847;-2.4543,-.8948,1.8959;-1.9838,-1.5573,1.3676;-.5899,.8228,2.4775;-1.3822,.2251,2.3587;.1388,.2438,2.7442;-.4689,-2.0698,.2203;-.5379,-1.3861,-.4865;-.4357,-2.9223,-.221;-.4783,.039,-1.4635;.3797,-.0001,-1.9591;-1.1918,.2479,-2.1112;2.4382,.1218,.8778; 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 616.3005166780 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 2.351e-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 0.076 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3336,.7208,-3.2628;-2.8056,.1267,-3.8498;-2.9017,1.4837,-3.1343;1.0945,1.6664,.3464;2.5127,.2939,-1.649;-3.0135,-1.359,2.5221;1.5698,-1.1075,1.8038;.9199,-1.5807,1.2421;.1053,1.7638,.3611;-.2544,1.3708,1.3446;2.057,-1.775,2.293;-.2297,1.1639,-.3843;1.9938,-.0477,-2.3897;2.3277,.3741,-3.1841;2.6194,.9061,.3137;3.381,1.3599,.6847;-2.4543,-.8948,1.8959;-1.9838,-1.5573,1.3676;-.5899,.8228,2.4775;-1.3822,.2251,2.3587;.1388,.2438,2.7442;-.4689,-2.0698,.2203;-.5379,-1.3861,-.4865;-.4357,-2.9223,-.221;-.4783,.039,-1.4635;.3797,-.0001,-1.9591;-1.1918,.2479,-2.1112;2.4382,.1218,.8778; -686.93177341 616.30051668 -1303.23229009 -2162.02508347 858.79279338 -1369.63293276 682.70115935 2.00619688 44.999989265849 44.999989265849 89.999978531698 -45.136140200245 -4.025579773920 -49.161719974165 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 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-20.1933 -20.1570 -20.0358 -19.9717 -19.7531 -19.7057 -17.4608 -17.1305 -16.5839 -16.4611 -16.1555 -15.8423 -15.6714 -15.3589 -15.0233 -14.2913 -14.2011 -14.0979 -14.0778 -13.9544 -13.9090 -13.6417 -13.6254 -1.1454 -0.1076 -0.0249 0.5178 0.8560 1.0866 1.7660 2.2825 2.3881 3.3546 3.3887 3.8291 4.0896 4.9848 5.1622 5.5896 5.8692 6.2535 6.9982 16.5216 17.1813 18.1599 18.7955 19.4853 19.5509 19.9266 20.2497 20.5074 20.7692 21.2052 21.5545 22.0533 22.3487 22.5350 22.5937 22.9651 23.0285 23.2491 23.5124 23.6986 23.9892 24.2492 24.9463 25.6841 26.0402 26.5149 26.8495 27.0702 27.4333 27.6820 27.8642 28.4015 28.4549 28.9317 29.4897 29.9778 30.2340 30.6122 31.3973 31.7966 32.8666 33.3278 33.8154 34.3222 34.6074 42.8592 43.1316 43.3743 43.8530 44.2590 44.2687 44.3125 44.3416 44.4685 44.4766 44.6325 44.7178 44.7447 44.8322 44.8432 44.9957 45.0584 45.0693 45.1286 45.1446 45.1948 45.4484 45.5131 46.3209 46.3364 47.0931 47.2338 48.1825 48.6132 49.2602 49.9422 50.1160 50.3021 50.4651 50.7545 61.8572 62.7156 63.2144 64.5376 64.6433 65.2094 65.7083 66.5934 68.6024 68.8963 68.8998 69.1765 69.6056 70.3832 70.9178 71.8438 72.7389 72.8685 76.6239 683.3453 683.6084 686.0779 686.7199 688.2737 690.1515 690.7696 692.8704 694.3147 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 -0.831989 0.454151 0.454783 0.481698 0.453992 0.450720 -0.883124 0.463220 -0.877466 0.507916 0.450663 0.490229 -0.850740 0.448756 -0.878169 0.457128 -0.856413 0.455014 -0.870972 0.486787 0.456282 -0.882228 0.474992 0.449466 -0.940842 0.477747 0.488578 0.469821 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 8.8320 0.5458 0.5452 0.5183 0.5460 0.5493 8.8831 0.5368 8.8775 0.4921 0.5493 0.5098 8.8507 0.5512 8.8782 0.5429 8.8564 0.5450 8.8710 0.5132 0.5437 8.8822 0.5250 0.5505 8.9408 0.5223 0.5114 0.5302 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 -0.8320 0.4542 0.4548 0.4817 0.4540 0.4507 -0.8831 0.4632 -0.8775 0.5079 0.4507 0.4902 -0.8507 0.4488 -0.8782 0.4571 -0.8564 0.4550 -0.8710 0.4868 0.4563 -0.8822 0.4750 0.4495 -0.9408 0.4777 0.4886 0.4698 1.7111 0.7764 0.7758 0.7952 0.8010 0.7811 1.6777 0.8072 1.7096 0.7525 0.7812 0.7872 1.6922 0.7821 1.7002 0.7759 1.6911 0.8041 1.7107 0.7896 0.7990 1.6899 0.7935 0.7820 1.6678 0.7943 0.7883 0.7995 1.7111 0.7764 0.7758 0.7952 0.8010 0.7811 1.6777 0.8072 1.7096 0.7525 0.7812 0.7872 1.6922 0.7821 1.7002 0.7759 1.6911 0.8041 1.7107 0.7896 0.7990 1.6899 0.7935 0.7820 1.6678 0.7943 0.7883 0.7995 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 0.7755 0.7750 0.1502 0.6298 0.1633 0.7243 0.7786 0.6642 0.7795 0.1396 0.1388 0.4351 0.5785 0.3168 0.2062 0.7812 0.1665 0.7733 0.6561 0.7087 0.1796 0.6079 0.7311 0.6448 0.7802 0.1459 0.6237 0.6339 0 1 0 2 0 26 3 8 3 14 4 12 5 16 6 7 6 10 6 27 7 21 8 9 8 11 9 18 11 24 12 13 12 25 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010568657 -686.863741861640 0.48850 -0.27182 0.21668 -1.80563 0.69085 -1.11478 -0.91495 0.20135 -0.71359 1.34123 3.40914 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3342,.7194,-3.2631;-2.8073,.1234,-3.8478;-2.9008,1.4839,-3.138;1.0945,1.6665,.3472;2.5131,.2945,-1.6486;-3.0142,-1.3595,2.5221;1.5728,-1.1089,1.8019;.9182,-1.5818,1.2453;.1055,1.7636,.362;-.2543,1.371,1.3449;2.0594,-1.7762,2.2917;-.2295,1.1644,-.384;1.994,-.0475,-2.3891;2.3287,.3729,-3.184;2.6198,.9062,.3136;3.3818,1.3599,.6839;-2.4553,-.8948,1.8959;-1.9839,-1.5568,1.3676;-.5909,.8231,2.4779;-1.3831,.2252,2.3593;.1375,.2446,2.7467;-.4666,-2.0694,.2193;-.5448,-1.3847,-.4854;-.435,-2.9212,-.2238;-.4778,.0404,-1.4637;.3802,.0014,-1.9592;-1.1916,.2487,-2.1112;2.44,.1213,.8771; 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 616.2336919290 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 2.350e-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 0.024 sec Total time needed 0.030 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3342,.7194,-3.2631;-2.8073,.1234,-3.8478;-2.9008,1.4839,-3.138;1.0945,1.6665,.3472;2.5131,.2945,-1.6486;-3.0142,-1.3595,2.5221;1.5728,-1.1089,1.8019;.9182,-1.5818,1.2453;.1055,1.7636,.362;-.2543,1.371,1.3449;2.0594,-1.7762,2.2917;-.2295,1.1644,-.384;1.994,-.0475,-2.3891;2.3287,.3729,-3.184;2.6198,.9062,.3136;3.3818,1.3599,.6839;-2.4553,-.8948,1.8959;-1.9839,-1.5568,1.3676;-.5909,.8231,2.4779;-1.3831,.2252,2.3593;.1375,.2446,2.7467;-.4666,-2.0694,.2193;-.5448,-1.3847,-.4854;-.435,-2.9212,-.2238;-.4778,.0404,-1.4637;.3802,.0014,-1.9592;-1.1916,.2487,-2.1112;2.44,.1213,.8771; -686.93172777 616.23369193 -1303.16541970 -2161.89771192 858.73229223 -1369.63192197 682.70019420 2.00619823 44.999993459139 44.999993459139 89.999986918278 -45.136022940766 -4.025534117581 -49.161557058347 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 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63.1985 64.5460 64.6347 65.2184 65.7043 66.5903 68.5997 68.8921 68.9033 69.1743 69.5956 70.3869 70.9477 71.8350 72.7428 72.8668 76.6378 683.3470 683.6063 686.0776 686.7108 688.2718 690.1583 690.7566 692.8693 694.3136 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 -0.832011 0.454118 0.454809 0.481792 0.454028 0.450821 -0.883390 0.463445 -0.877441 0.508020 0.450517 0.490322 -0.850726 0.448687 -0.878210 0.457024 -0.856280 0.454742 -0.870841 0.486754 0.456109 -0.882311 0.475004 0.449535 -0.940877 0.477852 0.488476 0.470032 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 8.8320 0.5459 0.5452 0.5182 0.5460 0.5492 8.8834 0.5366 8.8774 0.4920 0.5495 0.5097 8.8507 0.5513 8.8782 0.5430 8.8563 0.5453 8.8708 0.5132 0.5439 8.8823 0.5250 0.5505 8.9409 0.5221 0.5115 0.5300 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 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0.6641 0.7796 0.1395 0.1386 0.4356 0.5782 0.3163 0.2064 0.7813 0.1666 0.7733 0.6560 0.7090 0.1795 0.6080 0.7316 0.6449 0.7801 0.1458 0.6235 0.6340 0 1 0 2 0 26 3 8 3 14 4 12 5 16 6 7 6 10 6 27 7 21 8 9 8 11 9 18 11 24 12 13 12 25 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010564958 -686.863744751043 0.47799 -0.27113 0.20685 -1.80488 0.69158 -1.11330 -0.91038 0.20046 -0.70992 1.33649 3.39709 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.335,.718,-3.2634;-2.8088,.1208,-3.8464;-2.9003,1.4841,-3.1414;1.0949,1.6665,.348;2.513,.2944,-1.6481;-3.0152,-1.3593,2.5225;1.572,-1.1091,1.8023;.9199,-1.5813,1.2423;.1059,1.7638,.3627;-.2541,1.371,1.345;2.0601,-1.7772,2.2896;-.2292,1.1652,-.3839;1.9937,-.0471,-2.3888;2.3293,.3726,-3.1837;2.6201,.9059,.3137;3.3824,1.359,.684;-2.4561,-.8948,1.8963;-1.9848,-1.557,1.3682;-.5913,.8232,2.4784;-1.3834,.2253,2.3599;.1369,.2448,2.7482;-.4681,-2.0687,.2192;-.5411,-1.3845,-.4865;-.4345,-2.9208,-.2233;-.4781,.0421,-1.4635;.38,.0022,-1.9589;-1.1918,.2499,-2.1113;2.4401,.1207,.877; 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 616.2069376328 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 2.349e-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 0.016 sec Total time needed 0.023 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.335,.718,-3.2634;-2.8088,.1208,-3.8464;-2.9003,1.4841,-3.1414;1.0949,1.6665,.348;2.513,.2944,-1.6481;-3.0152,-1.3593,2.5225;1.572,-1.1091,1.8023;.9199,-1.5813,1.2423;.1059,1.7638,.3627;-.2541,1.371,1.345;2.0601,-1.7772,2.2896;-.2292,1.1652,-.3839;1.9937,-.0471,-2.3888;2.3293,.3726,-3.1837;2.6201,.9059,.3137;3.3824,1.359,.684;-2.4561,-.8948,1.8963;-1.9848,-1.557,1.3682;-.5913,.8232,2.4784;-1.3834,.2253,2.3599;.1369,.2448,2.7482;-.4681,-2.0687,.2192;-.5411,-1.3845,-.4865;-.4345,-2.9208,-.2233;-.4781,.0421,-1.4635;.38,.0022,-1.9589;-1.1918,.2499,-2.1113;2.4401,.1207,.877; -686.93172413 616.20693763 -1303.13866176 -2161.84533626 858.70667450 -1369.63165365 682.69992952 2.00619862 44.999991272095 44.999991272095 89.999982544190 -45.135996686959 -4.025520211677 -49.161516898636 0 1 2 3 4 5 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63.2020 64.5410 64.6385 65.2124 65.7038 66.5923 68.6006 68.8905 68.9017 69.1729 69.6019 70.3854 70.9265 71.8361 72.7476 72.8713 76.6442 683.3451 683.6081 686.0765 686.7095 688.2739 690.1563 690.7578 692.8699 694.3152 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 -0.832049 0.454120 0.454835 0.481816 0.454010 0.450737 -0.883214 0.463210 -0.877436 0.508057 0.450485 0.490442 -0.850823 0.448749 -0.878195 0.457062 -0.856257 0.454872 -0.870907 0.486745 0.456182 -0.882152 0.474913 0.449441 -0.940909 0.477823 0.488578 0.469865 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 8.8320 0.5459 0.5452 0.5182 0.5460 0.5493 8.8832 0.5368 8.8774 0.4919 0.5495 0.5096 8.8508 0.5513 8.8782 0.5429 8.8563 0.5451 8.8709 0.5133 0.5438 8.8822 0.5251 0.5506 8.9409 0.5222 0.5114 0.5301 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 -0.8320 0.4541 0.4548 0.4818 0.4540 0.4507 -0.8832 0.4632 -0.8774 0.5081 0.4505 0.4904 -0.8508 0.4487 -0.8782 0.4571 -0.8563 0.4549 -0.8709 0.4867 0.4562 -0.8822 0.4749 0.4494 -0.9409 0.4778 0.4886 0.4699 1.7109 0.7765 0.7758 0.7951 0.8010 0.7811 1.6773 0.8072 1.7096 0.7525 0.7813 0.7869 1.6921 0.7821 1.7002 0.7759 1.6912 0.8041 1.7106 0.7896 0.7988 1.6898 0.7936 0.7820 1.6677 0.7943 0.7883 0.7995 1.7109 0.7765 0.7758 0.7951 0.8010 0.7811 1.6773 0.8072 1.7096 0.7525 0.7813 0.7869 1.6921 0.7821 1.7002 0.7759 1.6912 0.8041 1.7106 0.7896 0.7988 1.6898 0.7936 0.7820 1.6677 0.7943 0.7883 0.7995 -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 0.7755 0.7750 0.1501 0.6299 0.1632 0.7242 0.7786 0.6643 0.7796 0.1397 0.1387 0.4358 0.5780 0.3161 0.2065 0.7812 0.1666 0.7733 0.6560 0.7090 0.1795 0.6081 0.7317 0.6451 0.7802 0.1457 0.6235 0.6339 0 1 0 2 0 26 3 8 3 14 4 12 5 16 6 7 6 10 6 27 7 21 8 9 8 11 9 18 11 24 12 13 12 25 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010563902 -686.863749411767 0.48903 -0.27258 0.21645 -1.80762 0.69259 -1.11504 -0.91631 0.20055 -0.71576 1.34256 3.41252 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.335,.718,-3.2634;-2.8088,.1208,-3.8464;-2.9003,1.4841,-3.1414;1.0949,1.6665,.348;2.513,.2944,-1.6481;-3.0152,-1.3593,2.5225;1.572,-1.1091,1.8023;.9199,-1.5813,1.2423;.1059,1.7638,.3627;-.2541,1.371,1.345;2.0601,-1.7772,2.2896;-.2292,1.1652,-.3839;1.9937,-.0471,-2.3888;2.3293,.3726,-3.1837;2.6201,.9059,.3137;3.3824,1.359,.684;-2.4561,-.8948,1.8963;-1.9848,-1.557,1.3682;-.5913,.8232,2.4784;-1.3834,.2253,2.3599;.1369,.2448,2.7482;-.4681,-2.0687,.2192;-.5411,-1.3845,-.4865;-.4345,-2.9208,-.2233;-.4781,.0421,-1.4635;.38,.0022,-1.9589;-1.1918,.2499,-2.1113;2.4401,.1207,.877; 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 616.2069376328 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 2.349e-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 0.011 sec Total time needed 0.018 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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