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:-1.7153,-1.0652,-2.9937;-2.143,-1.2971,-3.8208;-1.0284,-1.7283,-2.831;1.4644,2.3731,.1922;-1.5954,-1.6236,.3582;-2.5629,-.8941,-1.4201;-.1783,.5836,4.3243;.4367,.4705,5.0523;.7065,1.7315,.1134;.6985,.9979,.9148;-.7176,1.346,4.544;.7272,1.2662,-.8012;-.7514,-2.0139,.721;-.9961,-2.7711,1.2589;2.6592,3.4613,.3328;3.5254,3.293,-.0459;-2.7734,-.8876,-.4665;-3.701,-1.1118,-.378;.6906,.0233,1.8381;.3756,.2695,2.7359;.1683,-.7504,1.5372;.5433,-2.1918,-1.6848;.1762,-2.281,-.7808;1.2132,-2.8702,-1.7947;.7788,.5241,-2.0968;-.0277,.6063,-2.6182;.8909,-.4394,-1.9717;2.4605,4.3853,.1627; 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 580.7882533669 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 2.265e-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 0.053 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 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:-1.7153,-1.0652,-2.9937;-2.143,-1.2971,-3.8208;-1.0284,-1.7283,-2.831;1.4644,2.3731,.1922;-1.5954,-1.6236,.3582;-2.5629,-.8941,-1.4201;-.1783,.5836,4.3243;.4367,.4705,5.0523;.7065,1.7315,.1134;.6985,.9979,.9148;-.7176,1.346,4.544;.7272,1.2662,-.8012;-.7514,-2.0139,.721;-.9961,-2.7711,1.2589;2.6592,3.4613,.3328;3.5254,3.293,-.0459;-2.7734,-.8876,-.4665;-3.701,-1.1118,-.378;.6906,.0233,1.8381;.3756,.2695,2.7359;.1683,-.7504,1.5372;.5433,-2.1918,-1.6848;.1762,-2.281,-.7808;1.2132,-2.8702,-1.7947;.7788,.5241,-2.0968;-.0277,.6063,-2.6182;.8909,-.4394,-1.9717;2.4605,4.3853,.1627; -686.92435306 580.78825337 -1267.71260643 -2092.22412162 824.51151519 -1369.68811766 682.76376460 2.00609375 45.000026940538 45.000026940538 90.000053881075 -45.147222870255 -4.021920159682 -49.169143029936 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-19.4124 -19.2979 -17.0744 -16.6935 -16.1574 -16.0458 -15.7074 -15.5050 -15.1589 -14.9089 -14.4661 -14.0626 -13.8346 -13.6744 -13.6485 -13.6011 -13.5591 -13.4245 -13.1890 -0.6472 -0.0526 0.1667 0.6586 0.9662 1.5965 1.7996 2.2957 2.5294 2.8462 3.6170 4.2758 4.4146 4.8760 5.3497 6.0294 6.7100 6.9726 7.7406 17.6559 18.0337 18.6194 19.5452 19.7137 19.9261 20.0563 20.3362 20.5278 20.8921 21.6152 21.8772 22.1313 22.2800 22.5322 22.7799 22.9993 23.1258 23.2375 23.5436 23.7728 24.1044 24.3734 24.5633 25.4843 25.6702 26.9396 27.2051 27.9314 27.9641 28.2553 28.4292 28.7043 28.8065 28.8870 29.1989 29.4534 29.7957 29.9229 31.0244 31.4975 32.7855 33.7635 34.2442 34.5975 35.7948 42.7349 43.4572 43.8199 43.9701 44.6979 44.7439 44.7728 44.8241 44.8922 44.9335 44.9707 45.0826 45.1061 45.1306 45.1799 45.2090 45.2792 45.3393 45.3710 45.4309 45.4960 45.5909 45.8332 46.2142 46.9402 47.5533 47.7065 48.7655 49.0443 49.6617 50.2899 50.3703 50.6050 50.7856 51.5090 61.8010 62.1153 62.9213 63.9579 65.3902 65.7962 66.5705 68.4774 68.8471 68.9555 69.2561 69.9897 70.4092 70.7396 71.0199 72.4743 73.0667 75.0517 77.7874 683.0977 684.1284 685.3718 686.9392 688.5356 689.8878 691.7844 692.9077 695.2161 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 -0.861072 0.448010 0.453654 0.498012 0.479511 0.463681 -0.826652 0.451238 -0.905496 0.509789 0.449797 0.498107 -0.886845 0.448323 -0.825198 0.457411 -0.871059 0.442019 -0.919672 0.480124 0.473214 -0.880278 0.465435 0.450299 -0.872150 0.454635 0.466915 0.458247 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 8.8611 0.5520 0.5463 0.5020 0.5205 0.5363 8.8267 0.5488 8.9055 0.4902 0.5502 0.5019 8.8868 0.5517 8.8252 0.5426 8.8711 0.5580 8.9197 0.5199 0.5268 8.8803 0.5346 0.5497 8.8722 0.5454 0.5331 0.5418 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.5443 0.2922 0.2308 0.7796 0.1356 0.1357 0.7725 0.7718 0.7865 0.6468 0.6586 0.6639 0.7791 0.1273 0.7545 0.6736 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 12 22 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009256299 -686.862202324574 -0.45548 0.52325 0.06777 -0.91683 0.89803 -0.01880 0.08965 0.33998 0.42963 0.43535 1.10657 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:-1.7204,-1.0691,-2.991;-2.1444,-1.2955,-3.8216;-1.0261,-1.7264,-2.8356;1.4658,2.3738,.1895;-1.5945,-1.6229,.3628;-2.563,-.8859,-1.4179;-.1805,.5844,4.3247;.4367,.4724,5.0511;.7078,1.7317,.1142;.7037,.9978,.9158;-.7189,1.3477,4.5446;.7255,1.266,-.8004;-.7502,-2.0183,.7195;-.9941,-2.7756,1.2577;2.6607,3.4618,.3319;3.5282,3.2943,-.0442;-2.7738,-.8923,-.4638;-3.7027,-1.1141,-.3781;.687,.0234,1.8385;.3696,.2702,2.7353;.1653,-.7502,1.5361;.5407,-2.194,-1.6867;.1829,-2.2792,-.7787;1.2129,-2.8698,-1.7989;.7796,.524,-2.0959;-.0266,.6059,-2.6177;.8914,-.4396,-1.9717;2.4623,4.3859,.162; 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 580.6677857876 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 2.266e-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 0.094 sec Total time needed 0.134 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:-1.7204,-1.0691,-2.991;-2.1444,-1.2955,-3.8216;-1.0261,-1.7264,-2.8356;1.4658,2.3738,.1895;-1.5945,-1.6229,.3628;-2.563,-.8859,-1.4179;-.1805,.5844,4.3247;.4367,.4724,5.0511;.7078,1.7317,.1142;.7037,.9978,.9158;-.7189,1.3477,4.5446;.7255,1.266,-.8004;-.7502,-2.0183,.7195;-.9941,-2.7756,1.2577;2.6607,3.4618,.3319;3.5282,3.2943,-.0442;-2.7738,-.8923,-.4638;-3.7027,-1.1141,-.3781;.687,.0234,1.8385;.3696,.2702,2.7353;.1653,-.7502,1.5361;.5407,-2.194,-1.6867;.1829,-2.2792,-.7787;1.2129,-2.8698,-1.7989;.7796,.524,-2.0959;-.0266,.6059,-2.6177;.8914,-.4396,-1.9717;2.4623,4.3859,.162; -686.92431421 580.66778579 -1267.59210000 -2091.98820572 824.39610572 -1369.68329431 682.75898010 2.00610074 45.000025097002 45.000025097002 90.000050194004 -45.146779881544 -4.021875077299 -49.168654958843 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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65.7833 66.5654 68.4707 68.8415 68.9216 69.2445 69.9907 70.4094 70.7374 70.9900 72.4803 73.0867 75.0349 77.7825 683.1131 684.1240 685.3692 686.9396 688.5189 689.8709 691.7672 692.8973 695.2097 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 -0.861765 0.447962 0.454087 0.497952 0.480006 0.464392 -0.826520 0.451250 -0.905426 0.509969 0.449767 0.497988 -0.887046 0.448464 -0.825227 0.457430 -0.871845 0.442108 -0.919919 0.480242 0.473026 -0.880303 0.465860 0.450124 -0.871769 0.454334 0.466604 0.458255 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 8.8618 0.5520 0.5459 0.5020 0.5200 0.5356 8.8265 0.5488 8.9054 0.4900 0.5502 0.5020 8.8870 0.5515 8.8252 0.5426 8.8718 0.5579 8.9199 0.5198 0.5270 8.8803 0.5341 0.5499 8.8718 0.5457 0.5334 0.5417 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.1448 0.4609 0.5446 0.2920 0.2306 0.7795 0.1360 0.1354 0.7725 0.7718 0.7863 0.6465 0.6585 0.6637 0.7793 0.1276 0.7549 0.6737 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 12 22 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009252000 -686.862196564426 -0.43208 0.52112 0.08904 -0.88103 0.89294 0.01191 0.08057 0.34253 0.42311 0.43254 1.09942 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:-1.7194,-1.0666,-2.9912;-2.145,-1.2938,-3.8207;-1.0288,-1.7269,-2.8333;1.4674,2.3733,.1916;-1.5944,-1.6279,.3598;-2.5629,-.8904,-1.4171;-.182,.585,4.3244;.436,.4734,5.0503;.7084,1.7327,.1138;.6985,.9988,.9157;-.72,1.3486,4.5445;.7283,1.267,-.8007;-.7493,-2.0184,.7199;-.9907,-2.7772,1.2572;2.6619,3.4621,.3313;3.53,3.295,-.0437;-2.7731,-.8915,-.4629;-3.7019,-1.1131,-.3757;.6856,.0248,1.8382;.3689,.2709,2.7354;.1654,-.7503,1.5366;.5424,-2.193,-1.6871;.1784,-2.2829,-.782;1.2129,-2.8703,-1.7998;.7799,.5244,-2.096;-.0271,.6058,-2.6167;.892,-.4392,-1.9716;2.4634,4.3861,.1611; 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 580.6603779691 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 2.265e-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 0.051 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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-19.2918 -17.0761 -16.6887 -16.1559 -16.0445 -15.7037 -15.5042 -15.1586 -14.8997 -14.4641 -14.0617 -13.8320 -13.6701 -13.6488 -13.5999 -13.5603 -13.4279 -13.1802 -0.6454 -0.0526 0.1644 0.6603 0.9680 1.5951 1.7980 2.2957 2.5259 2.8423 3.6231 4.2720 4.4130 4.8779 5.3480 6.0347 6.7093 6.9711 7.7431 17.6587 18.0351 18.6151 19.5454 19.7153 19.9213 20.0498 20.3357 20.5260 20.8996 21.6095 21.8706 22.1327 22.2726 22.5305 22.7804 23.0022 23.1246 23.2346 23.5382 23.7709 24.1029 24.3740 24.5686 25.4845 25.6661 26.9273 27.2004 27.9303 27.9570 28.2554 28.4365 28.7032 28.8096 28.8906 29.1940 29.4577 29.7932 29.9140 31.0248 31.4990 32.7889 33.7694 34.2454 34.5982 35.8016 42.7351 43.4585 43.8224 43.9765 44.7005 44.7504 44.7781 44.8235 44.8949 44.9327 44.9809 45.0834 45.1070 45.1315 45.1800 45.2089 45.2759 45.3400 45.3710 45.4361 45.5058 45.6003 45.8350 46.2195 46.9394 47.5579 47.7062 48.7657 49.0437 49.6620 50.2860 50.3733 50.6043 50.7864 51.5110 61.8016 62.1044 62.9256 63.9425 65.3957 65.7855 66.5674 68.4727 68.8445 68.9411 69.2432 69.9900 70.4083 70.7358 71.0067 72.4749 73.0667 75.0441 77.7935 683.1024 684.1256 685.3696 686.9384 688.5263 689.8783 691.7770 692.9011 695.2150 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 -0.861381 0.448028 0.453805 0.498041 0.479729 0.464059 -0.826502 0.451223 -0.905625 0.509998 0.449794 0.498088 -0.886910 0.448364 -0.825299 0.457418 -0.871458 0.442091 -0.919844 0.480204 0.473225 -0.880311 0.465559 0.450189 -0.871900 0.454395 0.466783 0.458234 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 8.8614 0.5520 0.5462 0.5020 0.5203 0.5359 8.8265 0.5488 8.9056 0.4900 0.5502 0.5019 8.8869 0.5516 8.8253 0.5426 8.8715 0.5579 8.9198 0.5198 0.5268 8.8803 0.5344 0.5498 8.8719 0.5456 0.5332 0.5418 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 -0.8614 0.4480 0.4538 0.4980 0.4797 0.4641 -0.8265 0.4512 -0.9056 0.5100 0.4498 0.4981 -0.8869 0.4484 -0.8253 0.4574 -0.8715 0.4421 -0.9198 0.4802 0.4732 -0.8803 0.4656 0.4502 -0.8719 0.4544 0.4668 0.4582 1.6836 0.7834 0.8024 0.7788 0.7924 0.8036 1.7124 0.7784 1.6674 0.7557 0.7798 0.7786 1.6936 0.7824 1.7262 0.7735 1.6703 0.7880 1.6480 0.7949 0.7976 1.6837 0.8026 0.7819 1.6966 0.7906 0.8031 0.7726 1.6836 0.7834 0.8024 0.7788 0.7924 0.8036 1.7124 0.7784 1.6674 0.7557 0.7798 0.7786 1.6936 0.7824 1.7262 0.7735 1.6703 0.7880 1.6480 0.7949 0.7976 1.6837 0.8026 0.7819 1.6966 0.7906 0.8031 0.7726 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 0.7815 0.7153 0.1277 0.6039 0.1705 0.6055 0.1834 0.6744 0.7781 0.7793 0.1448 0.4606 0.5445 0.2922 0.2305 0.7796 0.1357 0.1357 0.7725 0.7718 0.7864 0.6465 0.6585 0.6638 0.7792 0.1273 0.7548 0.6738 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 12 22 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009251129 -686.862212948402 -0.44109 0.52169 0.08059 -0.90139 0.89543 -0.00595 0.08277 0.34277 0.42553 0.43314 1.10095 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:-1.7193,-1.0633,-2.9905;-2.1466,-1.2903,-3.8192;-1.0316,-1.7264,-2.832;1.4691,2.3735,.1913;-1.5934,-1.6306,.3603;-2.5633,-.8957,-1.4155;-.1848,.5866,4.3241;.4345,.4756,5.0488;.7099,1.7331,.114;.6994,.9991,.916;-.7223,1.3502,4.5446;.7295,1.2673,-.8004;-.7477,-2.0211,.7189;-.9878,-2.7802,1.2562;2.6641,3.4625,.331;3.5329,3.2955,-.0423;-2.7723,-.893,-.4612;-3.701,-1.1139,-.3723;.6824,.0256,1.8381;.3644,.2718,2.7349;.1635,-.7499,1.5359;.5419,-2.1939,-1.6898;.1801,-2.2825,-.7836;1.2127,-2.8709,-1.8031;.7803,.5243,-2.0957;-.0271,.6059,-2.6157;.892,-.4393,-1.9712;2.4655,4.3863,.1598; 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 580.6265475682 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 2.264e-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 0.044 sec Total time needed 0.051 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:-1.7193,-1.0633,-2.9905;-2.1466,-1.2903,-3.8192;-1.0316,-1.7264,-2.832;1.4691,2.3735,.1913;-1.5934,-1.6306,.3603;-2.5633,-.8957,-1.4155;-.1848,.5866,4.3241;.4345,.4756,5.0488;.7099,1.7331,.114;.6994,.9991,.916;-.7223,1.3502,4.5446;.7295,1.2673,-.8004;-.7477,-2.0211,.7189;-.9878,-2.7802,1.2562;2.6641,3.4625,.331;3.5329,3.2955,-.0423;-2.7723,-.893,-.4612;-3.701,-1.1139,-.3723;.6824,.0256,1.8381;.3644,.2718,2.7349;.1635,-.7499,1.5359;.5419,-2.1939,-1.6898;.1801,-2.2825,-.7836;1.2127,-2.8709,-1.8031;.7803,.5243,-2.0957;-.0271,.6059,-2.6157;.892,-.4393,-1.9712;2.4655,4.3863,.1598; -686.92433892 580.62654757 -1267.55088649 -2091.90715870 824.35627221 -1369.68472612 682.76038720 2.00609870 45.000027982296 45.000027982296 90.000055964593 -45.146855372412 -4.021876524263 -49.168731896676 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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65.7957 66.5708 68.4761 68.8462 68.9457 69.2454 69.9965 70.4005 70.7348 71.0033 72.4736 73.0512 75.0377 77.8014 683.0998 684.1267 685.3693 686.9369 688.5348 689.8822 691.7790 692.8994 695.2153 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 -0.861184 0.448022 0.453824 0.498010 0.479632 0.463830 -0.826474 0.451228 -0.905673 0.510131 0.449824 0.498044 -0.886890 0.448397 -0.825326 0.457403 -0.871314 0.442059 -0.919937 0.480281 0.473230 -0.880304 0.465525 0.450223 -0.871936 0.454496 0.466673 0.458203 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 8.8612 0.5520 0.5462 0.5020 0.5204 0.5362 8.8265 0.5488 8.9057 0.4899 0.5502 0.5020 8.8869 0.5516 8.8253 0.5426 8.8713 0.5579 8.9199 0.5197 0.5268 8.8803 0.5345 0.5498 8.8719 0.5455 0.5333 0.5418 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.1449 0.4604 0.5446 0.2922 0.2305 0.7795 0.1358 0.1356 0.7725 0.7718 0.7864 0.6463 0.6585 0.6639 0.7792 0.1273 0.7546 0.6739 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 12 22 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009250030 -686.862216475643 -0.44126 0.52147 0.08021 -0.90476 0.89566 -0.00911 0.08692 0.34309 0.43001 0.43752 1.11210 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:-1.7193,-1.0633,-2.9905;-2.1466,-1.2903,-3.8192;-1.0316,-1.7264,-2.832;1.4691,2.3735,.1913;-1.5934,-1.6306,.3603;-2.5633,-.8957,-1.4155;-.1848,.5866,4.3241;.4345,.4756,5.0488;.7099,1.7331,.114;.6994,.9991,.916;-.7223,1.3502,4.5446;.7295,1.2673,-.8004;-.7477,-2.0211,.7189;-.9878,-2.7802,1.2562;2.6641,3.4625,.331;3.5329,3.2955,-.0423;-2.7723,-.893,-.4612;-3.701,-1.1139,-.3723;.6824,.0256,1.8381;.3644,.2718,2.7349;.1635,-.7499,1.5359;.5419,-2.1939,-1.6898;.1801,-2.2825,-.7836;1.2127,-2.8709,-1.8031;.7803,.5243,-2.0957;-.0271,.6059,-2.6157;.892,-.4393,-1.9712;2.4655,4.3863,.1598; 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 580.6265475682 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 2.264e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.037 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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