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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6465,.6017,-1.0758;.9467,1.8357,.1972;1.0617,.9835,-1.8503;-.8625,1.0116,-.6638;.2966,-.937,-1.4863;1.3667,-.2982,.3348;-1.5092,-1.4248,.8209;-1.709,-.4976,.59;1.0231,2.313,1.0544;1.23,1.5811,1.6423;-1.15,-1.7692,-.0112;.5088,-1.0513,1.3237;.1542,-1.9279,-1.5721;.8184,-2.269,-.9681;-1.6919,1.2343,-.1432;-1.32,1.7724,.5623;1.4327,-.8091,1.1675; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9503233100 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 3.246e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6465,.6017,-1.0758;.9467,1.8357,.1972;1.0617,.9835,-1.8503;-.8625,1.0116,-.6638;.2966,-.937,-1.4863;1.3667,-.2982,.3348;-1.5092,-1.4248,.8209;-1.709,-.4976,.59;1.0231,2.313,1.0544;1.23,1.5811,1.6423;-1.15,-1.7692,-.0112;.5088,-1.0513,1.3237;.1542,-1.9279,-1.5721;.8184,-2.269,-.9681;-1.6919,1.2343,-.1432;-1.32,1.7724,.5623;1.4327,-.8091,1.1675; -457.11912107 294.95032331 -752.06944438 -1228.68019018 476.61074581 -911.59139071 454.47226964 2.00582401 30.000049523645 30.000049523645 60.000099047290 -30.009147532107 -2.677586009824 -32.686733541931 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3130 -525.2354 -525.2304 -525.2218 -525.1517 -524.2127 -25.5707 -25.2888 -25.1967 -25.0721 -24.9424 -23.0137 -11.1506 -11.0168 -10.9603 -10.8905 -10.7569 -8.7562 -7.9863 -7.7689 -7.5408 -7.2937 -6.8218 -5.3444 -5.2058 -5.1864 -5.0958 -5.0321 -4.1407 -4.0476 7.1690 8.6463 8.9801 9.5912 10.2452 11.3211 12.2642 12.8051 13.1906 13.6313 14.3625 26.5072 27.2747 27.6997 28.0759 28.9352 29.2237 30.0990 30.6081 30.6279 30.7873 31.2533 31.4198 31.6198 32.1116 32.8672 33.0683 34.4012 35.5848 35.7674 36.7183 37.4894 37.9985 38.4614 38.8030 39.9023 40.9014 42.1178 43.2272 43.8699 50.9513 52.0310 52.4360 52.8401 53.0132 53.3965 53.6164 53.6433 53.7105 53.7893 53.9840 54.2815 54.3640 54.4733 54.5996 54.7345 54.9226 55.0441 55.7300 56.1655 57.7513 59.1420 59.6478 60.2392 62.0516 71.9305 72.3816 72.7171 73.1232 73.6088 76.1062 78.1862 78.4727 79.1208 80.5042 80.9251 690.7502 694.8358 696.6638 697.7242 698.4967 701.6347 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934957 0.418029 0.358350 0.437444 0.432373 0.419002 -0.913518 0.424668 -0.910283 0.397357 0.410691 0.404765 -0.900101 0.388610 -0.903770 0.397440 -0.926100 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5820 0.6416 0.5626 0.5676 0.5810 8.9135 0.5753 8.9103 0.6026 0.5893 0.5952 8.9001 0.6114 8.9038 0.6026 8.9261 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 -0.9350 0.4180 0.3584 0.4374 0.4324 0.4190 -0.9135 0.4247 -0.9103 0.3974 0.4107 0.4048 -0.9001 0.3886 -0.9038 0.3974 -0.9261 1.6358 0.8634 0.8453 0.8432 0.8501 0.8612 1.5939 0.8479 1.5629 0.8415 0.8524 0.8566 1.5942 0.8389 1.6084 0.8401 1.5627 1.6358 0.8634 0.8453 0.8432 0.8501 0.8612 1.5939 0.8479 1.5629 0.8415 0.8524 0.8566 1.5942 0.8389 1.6084 0.8401 1.5627 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 0.1699 0.8300 0.2120 0.2172 0.1474 0.6815 0.6241 0.6248 0.6949 0.7086 0.7402 0.1039 0.1430 0.8007 0.1145 0.7557 0.8143 0.7971 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006352164 -457.074664416369 0.91252 -0.43291 0.47961 0.32391 -0.21822 0.10569 -0.66447 0.37558 -0.28888 0.56978 1.44827 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6446,.6018,-1.0764;.9473,1.835,.1972;1.0608,.9837,-1.8502;-.8613,1.0205,-.6657;.3024,-.9372,-1.4895;1.3666,-.3055,.3305;-1.5184,-1.428,.8193;-1.7073,-.4978,.5915;1.0254,2.3132,1.0537;1.2293,1.5812,1.6429;-1.1429,-1.7684,-.0071;.5121,-1.0589,1.3218;.152,-1.9272,-1.5714;.8157,-2.2706,-.9681;-1.6921,1.2327,-.143;-1.3242,1.7732,.5628;1.4327,-.7986,1.1741; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8377217607 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 3.254e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6446,.6018,-1.0764;.9473,1.835,.1972;1.0608,.9837,-1.8502;-.8613,1.0205,-.6657;.3024,-.9372,-1.4895;1.3666,-.3055,.3305;-1.5184,-1.428,.8193;-1.7073,-.4978,.5915;1.0254,2.3132,1.0537;1.2293,1.5812,1.6429;-1.1429,-1.7684,-.0071;.5121,-1.0589,1.3218;.152,-1.9272,-1.5714;.8157,-2.2706,-.9681;-1.6921,1.2327,-.143;-1.3242,1.7732,.5628;1.4327,-.7986,1.1741; -457.11899522 294.83772176 -751.95671698 -1228.45137243 476.49465545 -911.59220048 454.47320526 2.00582166 30.000045285082 30.000045285082 60.000090570164 -30.009067336159 -2.677508485355 -32.686575821513 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3401 -525.2184 -525.2167 -525.2158 -525.1776 -524.2193 -25.5725 -25.2841 -25.1980 -25.0865 -24.9382 -23.0213 -11.1585 -11.0126 -10.9527 -10.8957 -10.7558 -8.7552 -8.0016 -7.7660 -7.5234 -7.3060 -6.8301 -5.3453 -5.1979 -5.1765 -5.1159 -5.0337 -4.1433 -4.0596 7.1578 8.6216 8.9764 9.6144 10.2236 11.3257 12.2596 12.8167 13.1649 13.6552 14.3359 26.5081 27.2729 27.7179 28.0689 28.9368 29.2026 30.1187 30.5891 30.6258 30.7845 31.2537 31.4230 31.6040 32.1262 32.8454 33.0516 34.4096 35.5898 35.7500 36.7129 37.4200 37.9730 38.4615 38.7588 39.8653 40.8983 42.1089 43.2665 43.9580 50.9399 52.0127 52.4384 52.8498 53.0112 53.3746 53.6073 53.6278 53.7056 53.7947 53.9792 54.2737 54.3960 54.4771 54.6111 54.7255 54.9487 55.0465 55.7307 56.1489 57.7374 59.1814 59.6540 60.1940 62.0356 71.9411 72.4145 72.6749 73.1264 73.6131 76.1176 78.1922 78.5231 79.0882 80.4567 80.9240 690.7359 694.8514 696.6795 697.7739 698.4268 701.6283 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934774 0.417950 0.358244 0.437521 0.432258 0.419019 -0.914282 0.424949 -0.910995 0.397857 0.410370 0.403975 -0.898876 0.387880 -0.903308 0.397272 -0.925061 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5820 0.6418 0.5625 0.5677 0.5810 8.9143 0.5751 8.9110 0.6021 0.5896 0.5960 8.8989 0.6121 8.9033 0.6027 8.9251 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 -0.9348 0.4180 0.3582 0.4375 0.4323 0.4190 -0.9143 0.4249 -0.9110 0.3979 0.4104 0.4040 -0.8989 0.3879 -0.9033 0.3973 -0.9251 1.6360 0.8633 0.8453 0.8430 0.8502 0.8610 1.5925 0.8478 1.5622 0.8413 0.8529 0.8571 1.5952 0.8389 1.6088 0.8399 1.5634 1.6360 0.8633 0.8453 0.8430 0.8502 0.8610 1.5925 0.8478 1.5622 0.8413 0.8529 0.8571 1.5952 0.8389 1.6088 0.8399 1.5634 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 0.1692 0.8302 0.2121 0.2181 0.1473 0.6822 0.6241 0.6242 0.6950 0.7085 0.7399 0.1033 0.1430 0.8001 0.1150 0.7567 0.8151 0.7975 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006346939 -457.074635733057 0.93873 -0.43616 0.50256 0.30798 -0.21491 0.09307 -0.67520 0.37522 -0.29998 0.59264 1.50636 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.645,.6016,-1.0765;.9477,1.8351,.1972;1.0608,.9834,-1.8505;-.8617,1.0174,-.6649;.2996,-.9372,-1.4878;1.3664,-.3007,.3338;-1.5146,-1.427,.8195;-1.7089,-.4983,.5902;1.0256,2.3133,1.0536;1.2291,1.5813,1.643;-1.1453,-1.7689,-.0088;.511,-1.0543,1.3241;.1529,-1.9276,-1.5719;.8169,-2.2701,-.9685;-1.6921,1.2336,-.1432;-1.3229,1.7728,.5628;1.4335,-.8053,1.1703; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8577776498 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 3.249e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.645,.6016,-1.0765;.9477,1.8351,.1972;1.0608,.9834,-1.8505;-.8617,1.0174,-.6649;.2996,-.9372,-1.4878;1.3664,-.3007,.3338;-1.5146,-1.427,.8195;-1.7089,-.4983,.5902;1.0256,2.3133,1.0536;1.2291,1.5813,1.643;-1.1453,-1.7689,-.0088;.511,-1.0543,1.3241;.1529,-1.9276,-1.5719;.8169,-2.2701,-.9685;-1.6921,1.2336,-.1432;-1.3229,1.7728,.5628;1.4335,-.8053,1.1703; -457.11903486 294.85777765 -751.97681251 -1228.49131743 476.51450493 -911.59232822 454.47329336 2.00582156 30.000046905383 30.000046905383 60.000093810767 -30.009166573776 -2.677524660913 -32.686691234689 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3227 -525.2313 -525.2226 -525.2196 -525.1682 -524.2161 -25.5713 -25.2874 -25.1986 -25.0813 -24.9425 -23.0180 -11.1532 -11.0171 -10.9569 -10.8961 -10.7578 -8.7560 -7.9935 -7.7682 -7.5324 -7.3008 -6.8274 -5.3425 -5.2032 -5.1846 -5.1085 -5.0328 -4.1428 -4.0539 7.1616 8.6335 8.9768 9.5969 10.2320 11.3235 12.2583 12.8122 13.1784 13.6442 14.3504 26.5090 27.2752 27.7089 28.0694 28.9368 29.2150 30.1036 30.5995 30.6228 30.7853 31.2560 31.4181 31.6093 32.1170 32.8547 33.0619 34.4017 35.5822 35.7549 36.7154 37.4514 37.9831 38.4580 38.7835 39.8739 40.8942 42.1104 43.2472 43.9180 50.9460 52.0206 52.4367 52.8459 53.0099 53.3848 53.6117 53.6373 53.7075 53.7904 53.9771 54.2766 54.3805 54.4742 54.6001 54.7277 54.9370 55.0420 55.7296 56.1548 57.7438 59.1559 59.6531 60.2204 62.0473 71.9297 72.4020 72.6949 73.1300 73.6193 76.1120 78.1922 78.4950 79.1030 80.4803 80.9370 690.7414 694.8479 696.6644 697.7491 698.4630 701.6334 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934878 0.417963 0.358331 0.437499 0.432363 0.419059 -0.914063 0.424764 -0.910479 0.397475 0.410580 0.404328 -0.899523 0.388267 -0.903462 0.397235 -0.925458 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9349 0.5820 0.6417 0.5625 0.5676 0.5809 8.9141 0.5752 8.9105 0.6025 0.5894 0.5957 8.8995 0.6117 8.9035 0.6028 8.9255 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 -0.9349 0.4180 0.3583 0.4375 0.4324 0.4191 -0.9141 0.4248 -0.9105 0.3975 0.4106 0.4043 -0.8995 0.3883 -0.9035 0.3972 -0.9255 1.6359 0.8634 0.8452 0.8431 0.8501 0.8611 1.5929 0.8478 1.5626 0.8414 0.8527 0.8568 1.5947 0.8389 1.6085 0.8400 1.5631 1.6359 0.8634 0.8452 0.8431 0.8501 0.8611 1.5929 0.8478 1.5626 0.8414 0.8527 0.8568 1.5947 0.8389 1.6085 0.8400 1.5631 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 0.1695 0.8301 0.2122 0.2177 0.1472 0.6819 0.6240 0.6245 0.6950 0.7087 0.7399 0.1034 0.1429 0.8005 0.1150 0.7564 0.8147 0.7975 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006348191 -457.074667570070 0.92458 -0.43331 0.49127 0.32061 -0.21710 0.10351 -0.66473 0.37415 -0.29058 0.58009 1.47446 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6455,.602,-1.0756;.9497,1.836,.1972;1.06,.984,-1.8503;-.864,1.0073,-.6627;.2941,-.9362,-1.4844;1.3669,-.3018,.3339;-1.506,-1.4239,.8203;-1.7126,-.4988,.5868;1.0238,2.3133,1.0544;1.2326,1.5819,1.6425;-1.1509,-1.77,-.0126;.5097,-1.0541,1.324;.1545,-1.9275,-1.572;.8197,-2.2681,-.9689;-1.693,1.2368,-.1441;-1.3194,1.7728,.562;1.4323,-.8044,1.1719; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9431065539 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 3.239e-02 Time for diagonalization 0.004 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 0.017 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6455,.602,-1.0756;.9497,1.836,.1972;1.06,.984,-1.8503;-.864,1.0073,-.6627;.2941,-.9362,-1.4844;1.3669,-.3018,.3339;-1.506,-1.4239,.8203;-1.7126,-.4988,.5868;1.0238,2.3133,1.0544;1.2326,1.5819,1.6425;-1.1509,-1.77,-.0126;.5097,-1.0541,1.324;.1545,-1.9275,-1.572;.8197,-2.2681,-.9689;-1.693,1.2368,-.1441;-1.3194,1.7728,.562;1.4323,-.8044,1.1719; -457.11911330 294.94310655 -752.06221986 -1228.66965685 476.60743699 -911.59011897 454.47100567 2.00582679 30.000051167685 30.000051167685 60.000102335369 -30.009055210677 -2.677576973759 -32.686632184436 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3204 -525.2399 -525.2223 -525.2126 -525.1501 -524.2073 -25.5710 -25.2822 -25.1941 -25.0720 -24.9411 -23.0093 -11.1543 -11.0106 -10.9662 -10.8856 -10.7526 -8.7530 -7.9840 -7.7630 -7.5429 -7.2947 -6.8172 -5.3510 -5.1995 -5.1813 -5.0954 -5.0310 -4.1371 -4.0419 7.1717 8.6441 8.9852 9.5996 10.2478 11.3175 12.2702 12.7922 13.1839 13.6288 14.3771 26.5116 27.2723 27.7087 28.0831 28.9332 29.2283 30.1049 30.6026 30.6305 30.7935 31.2501 31.4269 31.6220 32.1135 32.8754 33.0704 34.3950 35.5861 35.7602 36.7115 37.4944 38.0084 38.4753 38.7912 39.9266 40.8965 42.1138 43.2171 43.8291 50.9461 52.0345 52.4357 52.8328 53.0210 53.3935 53.6172 53.6376 53.7088 53.7929 53.9976 54.2888 54.3519 54.4795 54.6092 54.7353 54.9150 55.0485 55.7323 56.1751 57.7531 59.1641 59.6375 60.2311 62.0502 71.9341 72.3689 72.7133 73.1218 73.6116 76.1068 78.1537 78.4769 79.1056 80.5482 80.9256 690.7499 694.8265 696.6818 697.7010 698.5064 701.6334 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934978 0.418135 0.358332 0.437517 0.432371 0.418842 -0.913213 0.424639 -0.910538 0.397579 0.410694 0.405104 -0.900068 0.388399 -0.904257 0.397621 -0.926179 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5819 0.6417 0.5625 0.5676 0.5812 8.9132 0.5754 8.9105 0.6024 0.5893 0.5949 8.9001 0.6116 8.9043 0.6024 8.9262 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 -0.9350 0.4181 0.3583 0.4375 0.4324 0.4188 -0.9132 0.4246 -0.9105 0.3976 0.4107 0.4051 -0.9001 0.3884 -0.9043 0.3976 -0.9262 1.6356 0.8631 0.8453 0.8431 0.8502 0.8612 1.5943 0.8479 1.5628 0.8414 0.8524 0.8563 1.5941 0.8389 1.6079 0.8400 1.5627 1.6356 0.8631 0.8453 0.8431 0.8502 0.8612 1.5943 0.8479 1.5628 0.8414 0.8524 0.8563 1.5941 0.8389 1.6079 0.8400 1.5627 -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 0.1696 0.8300 0.2120 0.2176 0.1471 0.6819 0.6240 0.6242 0.6953 0.7088 0.7402 0.1040 0.1429 0.8004 0.1145 0.7554 0.8146 0.7970 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006351172 -457.074657058763 0.90841 -0.43201 0.47641 0.30233 -0.21524 0.08709 -0.67193 0.37884 -0.29309 0.56608 1.43886 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.645,.6009,-1.076;.9469,1.8361,.1974;1.0598,.9831,-1.8505;-.8626,1.0134,-.6641;.2977,-.9367,-1.4865;1.367,-.298,.3367;-1.5113,-1.4269,.8189;-1.7089,-.4988,.5904;1.027,2.3136,1.0539;1.2313,1.5812,1.6423;-1.1488,-1.7693,-.0123;.5093,-1.0506,1.326;.153,-1.9276,-1.571;.8193,-2.2695,-.9698;-1.6928,1.2347,-.144;-1.3224,1.773,.562;1.4334,-.8094,1.1691; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8698158396 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 3.244e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.645,.6009,-1.076;.9469,1.8361,.1974;1.0598,.9831,-1.8505;-.8626,1.0134,-.6641;.2977,-.9367,-1.4865;1.367,-.298,.3367;-1.5113,-1.4269,.8189;-1.7089,-.4988,.5904;1.027,2.3136,1.0539;1.2313,1.5812,1.6423;-1.1488,-1.7693,-.0123;.5093,-1.0506,1.326;.153,-1.9276,-1.571;.8193,-2.2695,-.9698;-1.6928,1.2347,-.144;-1.3224,1.773,.562;1.4334,-.8094,1.1691; -457.11904641 294.86981584 -751.98886225 -1228.51757288 476.52871063 -911.59217010 454.47312370 2.00582196 30.000048580524 30.000048580524 60.000097161049 -30.009187890211 -2.677536386169 -32.686724276379 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3110 -525.2405 -525.2256 -525.2219 -525.1611 -524.2146 -25.5697 -25.2898 -25.1966 -25.0754 -24.9440 -23.0164 -11.1496 -11.0193 -10.9586 -10.8945 -10.7587 -8.7568 -7.9863 -7.7683 -7.5387 -7.2966 -6.8246 -5.3426 -5.2075 -5.1863 -5.1011 -5.0314 -4.1427 -4.0501 7.1645 8.6420 8.9781 9.5858 10.2359 11.3227 12.2585 12.8070 13.1811 13.6366 14.3635 26.5095 27.2762 27.7029 28.0714 28.9393 29.2218 30.0936 30.6002 30.6233 30.7893 31.2579 31.4172 31.6128 32.1116 32.8607 33.0770 34.3910 35.5762 35.7592 36.7155 37.4793 37.9889 38.4576 38.7938 39.8851 40.8877 42.1188 43.2292 43.8828 50.9496 52.0287 52.4356 52.8437 53.0103 53.3938 53.6147 53.6432 53.7103 53.7894 53.9786 54.2767 54.3706 54.4732 54.5950 54.7337 54.9281 55.0396 55.7304 56.1599 57.7422 59.1365 59.6525 60.2380 62.0494 71.9139 72.3909 72.7066 73.1340 73.6158 76.1075 78.1877 78.4675 79.1023 80.5079 80.9455 690.7443 694.8447 696.6546 697.7264 698.4871 701.6341 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934965 0.417960 0.358379 0.437483 0.432432 0.419030 -0.913880 0.424481 -0.910261 0.397302 0.410973 0.404658 -0.899983 0.388542 -0.903594 0.397164 -0.925721 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5820 0.6416 0.5625 0.5676 0.5810 8.9139 0.5755 8.9103 0.6027 0.5890 0.5953 8.9000 0.6115 8.9036 0.6028 8.9257 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 -0.9350 0.4180 0.3584 0.4375 0.4324 0.4190 -0.9139 0.4245 -0.9103 0.3973 0.4110 0.4047 -0.9000 0.3885 -0.9036 0.3972 -0.9257 1.6357 0.8634 0.8452 0.8431 0.8499 0.8611 1.5933 0.8480 1.5627 0.8415 0.8524 0.8566 1.5944 0.8388 1.6082 0.8401 1.5629 1.6357 0.8634 0.8452 0.8431 0.8499 0.8611 1.5933 0.8480 1.5627 0.8415 0.8524 0.8566 1.5944 0.8388 1.6082 0.8401 1.5629 -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 0.1696 0.8300 0.2123 0.2176 0.1470 0.6818 0.6238 0.6244 0.6952 0.7091 0.7396 0.1036 0.1426 0.8007 0.1150 0.7561 0.8145 0.7976 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006348916 -457.074669816354 0.91512 -0.43112 0.48400 0.32842 -0.21957 0.10885 -0.66234 0.37438 -0.28796 0.57361 1.45799 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6445,.6009,-1.0767;.9503,1.8349,.1972;1.0597,.9829,-1.851;-.8613,1.0186,-.665;.2961,-.9368,-1.4854;1.3663,-.2995,.3357;-1.5129,-1.4271,.8193;-1.7113,-.4999,.5881;1.0248,2.3131,1.0537;1.2316,1.582,1.6429;-1.1438,-1.7698,-.009;.5108,-1.0545,1.3246;.1542,-1.9277,-1.5738;.8166,-2.2697,-.9683;-1.6921,1.2338,-.1434;-1.324,1.7738,.5625;1.4334,-.8058,1.171; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8491605110 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 3.244e-02 Time for diagonalization 0.004 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 0.016 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6445,.6009,-1.0767;.9503,1.8349,.1972;1.0597,.9829,-1.851;-.8613,1.0186,-.665;.2961,-.9368,-1.4854;1.3663,-.2995,.3357;-1.5129,-1.4271,.8193;-1.7113,-.4999,.5881;1.0248,2.3131,1.0537;1.2316,1.582,1.6429;-1.1438,-1.7698,-.009;.5108,-1.0545,1.3246;.1542,-1.9277,-1.5738;.8166,-2.2697,-.9683;-1.6921,1.2338,-.1434;-1.324,1.7738,.5625;1.4334,-.8058,1.171; -457.11901847 294.84916051 -751.96817898 -1228.47559503 476.50741606 -911.59256919 454.47355072 2.00582095 30.000048649447 30.000048649447 60.000097298895 -30.009224998956 -2.677521168890 -32.686746167846 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3186 -525.2341 -525.2270 -525.2149 -525.1668 -524.2142 -25.5704 -25.2878 -25.1964 -25.0806 -24.9437 -23.0160 -11.1517 -11.0178 -10.9603 -10.8949 -10.7571 -8.7536 -7.9908 -7.7676 -7.5344 -7.3003 -6.8252 -5.3404 -5.2058 -5.1851 -5.1081 -5.0315 -4.1423 -4.0501 7.1634 8.6363 8.9789 9.5919 10.2362 11.3209 12.2564 12.8077 13.1796 13.6422 14.3625 26.5147 27.2757 27.7105 28.0704 28.9301 29.2238 30.1030 30.5960 30.6246 30.7849 31.2569 31.4166 31.6127 32.1138 32.8600 33.0603 34.4025 35.5765 35.7548 36.7148 37.4564 37.9832 38.4519 38.7947 39.8669 40.8870 42.1094 43.2464 43.8966 50.9445 52.0213 52.4373 52.8434 53.0120 53.3848 53.6112 53.6412 53.7080 53.7906 53.9786 54.2841 54.3764 54.4727 54.6023 54.7225 54.9337 55.0435 55.7342 56.1594 57.7537 59.1525 59.6497 60.2240 62.0463 71.9279 72.3843 72.6931 73.1371 73.6379 76.1091 78.1839 78.4873 79.0966 80.4900 80.9673 690.7428 694.8419 696.6692 697.7312 698.4782 701.6348 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934876 0.417928 0.358330 0.437484 0.432513 0.419037 -0.913875 0.424910 -0.910364 0.397508 0.410391 0.404493 -0.899815 0.388243 -0.903672 0.397307 -0.925542 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9349 0.5821 0.6417 0.5625 0.5675 0.5810 8.9139 0.5751 8.9104 0.6025 0.5896 0.5955 8.8998 0.6118 8.9037 0.6027 8.9255 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 -0.9349 0.4179 0.3583 0.4375 0.4325 0.4190 -0.9139 0.4249 -0.9104 0.3975 0.4104 0.4045 -0.8998 0.3882 -0.9037 0.3973 -0.9255 1.6358 0.8634 0.8453 0.8431 0.8500 0.8611 1.5931 0.8477 1.5627 0.8414 0.8529 0.8567 1.5944 0.8389 1.6082 0.8399 1.5630 1.6358 0.8634 0.8453 0.8431 0.8500 0.8611 1.5931 0.8477 1.5627 0.8414 0.8529 0.8567 1.5944 0.8389 1.6082 0.8399 1.5630 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 0.1694 0.8301 0.2123 0.2178 0.1470 0.6821 0.6239 0.6241 0.6952 0.7087 0.7400 0.1035 0.1427 0.8006 0.1150 0.7563 0.8147 0.7976 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006347348 -457.074665581553 0.92073 -0.43216 0.48856 0.32389 -0.21672 0.10716 -0.66062 0.37515 -0.28547 0.57591 1.46384 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6444,.6015,-1.0762;.9476,1.8358,.1976;1.059,.9838,-1.8506;-.8628,1.0136,-.664;.3,-.9365,-1.4871;1.3665,-.3011,.3348;-1.5115,-1.4263,.8194;-1.7107,-.4992,.5882;1.0283,2.3139,1.0537;1.2305,1.5815,1.6429;-1.1464,-1.7698,-.0102;.5103,-1.0535,1.3252;.1523,-1.927,-1.571;.8178,-2.2702,-.9697;-1.693,1.2354,-.1442;-1.3225,1.7729,.5624;1.433,-.8057,1.1712; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8609172768 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 3.244e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6444,.6015,-1.0762;.9476,1.8358,.1976;1.059,.9838,-1.8506;-.8628,1.0136,-.664;.3,-.9365,-1.4871;1.3665,-.3011,.3348;-1.5115,-1.4263,.8194;-1.7107,-.4992,.5882;1.0283,2.3139,1.0537;1.2305,1.5815,1.6429;-1.1464,-1.7698,-.0102;.5103,-1.0535,1.3252;.1523,-1.927,-1.571;.8178,-2.2702,-.9697;-1.693,1.2354,-.1442;-1.3225,1.7729,.5624;1.433,-.8057,1.1712; -457.11903793 294.86091728 -751.97995521 -1228.49947732 476.51952212 -911.59212741 454.47308948 2.00582201 30.000047618588 30.000047618588 60.000095237175 -30.009213208874 -2.677533403493 -32.686746612367 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3204 -525.2298 -525.2253 -525.2182 -525.1626 -524.2140 -25.5708 -25.2859 -25.1968 -25.0789 -24.9428 -23.0164 -11.1538 -11.0152 -10.9590 -10.8943 -10.7567 -8.7556 -7.9897 -7.7653 -7.5359 -7.2990 -6.8248 -5.3450 -5.2014 -5.1848 -5.1043 -5.0314 -4.1412 -4.0513 7.1638 8.6344 8.9789 9.5959 10.2342 11.3249 12.2619 12.8050 13.1790 13.6448 14.3608 26.5110 27.2759 27.7113 28.0731 28.9386 29.2174 30.0994 30.5992 30.6225 30.7902 31.2552 31.4209 31.6112 32.1170 32.8660 33.0680 34.3921 35.5797 35.7537 36.7131 37.4688 37.9901 38.4671 38.7785 39.8893 40.8898 42.1136 43.2347 43.8852 50.9469 52.0256 52.4372 52.8424 53.0123 53.3887 53.6140 53.6373 53.7079 53.7906 53.9824 54.2783 54.3711 54.4757 54.6001 54.7330 54.9309 55.0434 55.7309 56.1589 57.7435 59.1578 59.6527 60.2249 62.0503 71.9262 72.3958 72.7048 73.1337 73.6215 76.1127 78.1807 78.4857 79.1047 80.5151 80.9456 690.7420 694.8483 696.6740 697.7335 698.4752 701.6404 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934918 0.418022 0.358358 0.437547 0.432380 0.419015 -0.913875 0.424609 -0.910516 0.397462 0.410808 0.404611 -0.899659 0.388276 -0.903656 0.397173 -0.925637 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9349 0.5820 0.6416 0.5625 0.5676 0.5810 8.9139 0.5754 8.9105 0.6025 0.5892 0.5954 8.8997 0.6117 8.9037 0.6028 8.9256 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 -0.9349 0.4180 0.3584 0.4375 0.4324 0.4190 -0.9139 0.4246 -0.9105 0.3975 0.4108 0.4046 -0.8997 0.3883 -0.9037 0.3972 -0.9256 1.6358 0.8633 0.8452 0.8431 0.8500 0.8611 1.5933 0.8479 1.5625 0.8415 0.8525 0.8566 1.5946 0.8388 1.6081 0.8401 1.5630 1.6358 0.8633 0.8452 0.8431 0.8500 0.8611 1.5933 0.8479 1.5625 0.8415 0.8525 0.8566 1.5946 0.8388 1.6081 0.8401 1.5630 -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 0.1694 0.8301 0.2123 0.2180 0.1469 0.6820 0.6238 0.6241 0.6953 0.7090 0.7396 0.1036 0.1426 0.8005 0.1151 0.7561 0.8148 0.7977 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006347990 -457.074671099569 0.91685 -0.43170 0.48514 0.31286 -0.21696 0.09591 -0.66732 0.37516 -0.29217 0.57439 1.45998 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6448,.6008,-1.076;.949,1.8361,.1973;1.059,.983,-1.8507;-.8628,1.0122,-.6641;.295,-.9363,-1.4848;1.3673,-.2991,.3369;-1.5119,-1.4279,.8179;-1.7074,-.4987,.5917;1.0254,2.3134,1.0542;1.2339,1.5819,1.6422;-1.149,-1.7685,-.0139;.5088,-1.0505,1.3263;.1541,-1.9276,-1.5717;.8201,-2.2687,-.9698;-1.6932,1.235,-.1448;-1.323,1.7731,.5614;1.4329,-.809,1.1702; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8547707699 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 3.240e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.036 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6448,.6008,-1.076;.949,1.8361,.1973;1.059,.983,-1.8507;-.8628,1.0122,-.6641;.295,-.9363,-1.4848;1.3673,-.2991,.3369;-1.5119,-1.4279,.8179;-1.7074,-.4987,.5917;1.0254,2.3134,1.0542;1.2339,1.5819,1.6422;-1.149,-1.7685,-.0139;.5088,-1.0505,1.3263;.1541,-1.9276,-1.5717;.8201,-2.2687,-.9698;-1.6932,1.235,-.1448;-1.323,1.7731,.5614;1.4329,-.809,1.1702; -457.11903159 294.85477077 -751.97380236 -1228.48552600 476.51172364 -911.59123091 454.47219932 2.00582397 30.000049317012 30.000049317012 60.000098634023 -30.009082313423 -2.677520382017 -32.686602695440 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3113 -525.2400 -525.2273 -525.2191 -525.1654 -524.2146 -25.5699 -25.2901 -25.1956 -25.0773 -24.9448 -23.0167 -11.1499 -11.0196 -10.9603 -10.8957 -10.7591 -8.7571 -7.9849 -7.7678 -7.5400 -7.2981 -6.8246 -5.3431 -5.2075 -5.1845 -5.1043 -5.0335 -4.1440 -4.0486 7.1634 8.6431 8.9785 9.5839 10.2345 11.3174 12.2570 12.8046 13.1745 13.6317 14.3723 26.5100 27.2750 27.7022 28.0709 28.9424 29.2259 30.0946 30.5952 30.6221 30.7894 31.2587 31.4170 31.6122 32.1101 32.8519 33.0797 34.3904 35.5729 35.7585 36.7118 37.4765 37.9864 38.4540 38.7978 39.8874 40.8792 42.1141 43.2379 43.8951 50.9470 52.0290 52.4330 52.8420 53.0115 53.3904 53.6141 53.6427 53.7101 53.7910 53.9818 54.2779 54.3749 54.4731 54.5971 54.7269 54.9241 55.0364 55.7293 56.1616 57.7394 59.1326 59.6475 60.2398 62.0424 71.9144 72.3810 72.6919 73.1341 73.6196 76.1033 78.1826 78.4586 79.0870 80.5240 80.9530 690.7436 694.8396 696.6486 697.7196 698.4991 701.6283 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935011 0.417967 0.358412 0.437474 0.432470 0.418978 -0.913718 0.424345 -0.910196 0.397333 0.410910 0.404643 -0.900048 0.388520 -0.903720 0.397246 -0.925603 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5820 0.6416 0.5625 0.5675 0.5810 8.9137 0.5757 8.9102 0.6027 0.5891 0.5954 8.9000 0.6115 8.9037 0.6028 8.9256 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 -0.9350 0.4180 0.3584 0.4375 0.4325 0.4190 -0.9137 0.4243 -0.9102 0.3973 0.4109 0.4046 -0.9000 0.3885 -0.9037 0.3972 -0.9256 1.6357 0.8634 0.8452 0.8431 0.8499 0.8611 1.5934 0.8481 1.5628 0.8415 0.8524 0.8566 1.5943 0.8388 1.6081 0.8400 1.5630 1.6357 0.8634 0.8452 0.8431 0.8499 0.8611 1.5934 0.8481 1.5628 0.8415 0.8524 0.8566 1.5943 0.8388 1.6081 0.8400 1.5630 -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 0.1695 0.8300 0.2123 0.2176 0.1469 0.6820 0.6238 0.6241 0.6954 0.7091 0.7396 0.1036 0.1427 0.8007 0.1151 0.7561 0.8145 0.7976 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006348888 -457.074667300320 0.92046 -0.43121 0.48925 0.33002 -0.21916 0.11086 -0.66008 0.37481 -0.28527 0.57709 1.46685 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6444,.6006,-1.0763;.9479,1.8359,.1975;1.0588,.9829,-1.8508;-.862,1.0157,-.6644;.2971,-.9364,-1.4859;1.3667,-.2989,.3369;-1.5096,-1.4266,.8193;-1.7114,-.5001,.5883;1.0277,2.3136,1.0538;1.2323,1.5815,1.6425;-1.1473,-1.7699,-.0117;.5097,-1.0529,1.3255;.1533,-1.9274,-1.5718;.8185,-2.2696,-.9696;-1.6926,1.2344,-.1438;-1.3236,1.7739,.562;1.433,-.8074,1.1709; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8757064912 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 3.243e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6444,.6006,-1.0763;.9479,1.8359,.1975;1.0588,.9829,-1.8508;-.862,1.0157,-.6644;.2971,-.9364,-1.4859;1.3667,-.2989,.3369;-1.5096,-1.4266,.8193;-1.7114,-.5001,.5883;1.0277,2.3136,1.0538;1.2323,1.5815,1.6425;-1.1473,-1.7699,-.0117;.5097,-1.0529,1.3255;.1533,-1.9274,-1.5718;.8185,-2.2696,-.9696;-1.6926,1.2344,-.1438;-1.3236,1.7739,.562;1.433,-.8074,1.1709; -457.11904719 294.87570649 -751.99475368 -1228.53280195 476.53804827 -911.59174752 454.47270033 2.00582290 30.000049435625 30.000049435625 60.000098871249 -30.009205286230 -2.677543837012 -32.686749123242 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3119 -525.2341 -525.2252 -525.2177 -525.1579 -524.2129 -25.5683 -25.2863 -25.1943 -25.0742 -24.9423 -23.0148 -11.1492 -11.0162 -10.9592 -10.8918 -10.7560 -8.7534 -7.9865 -7.7660 -7.5362 -7.2954 -6.8224 -5.3416 -5.2048 -5.1846 -5.0998 -5.0280 -4.1406 -4.0488 7.1674 8.6406 8.9806 9.5897 10.2395 11.3251 12.2600 12.8053 13.1818 13.6426 14.3653 26.5144 27.2771 27.7086 28.0752 28.9301 29.2229 30.0981 30.5977 30.6254 30.7906 31.2579 31.4195 31.6145 32.1145 32.8703 33.0740 34.3950 35.5781 35.7591 36.7159 37.4787 37.9872 38.4598 38.7930 39.8766 40.8883 42.1210 43.2300 43.8607 50.9481 52.0282 52.4389 52.8436 53.0139 53.3932 53.6151 53.6431 53.7104 53.7908 53.9802 54.2832 54.3672 54.4751 54.6014 54.7343 54.9309 55.0458 55.7368 56.1626 57.7501 59.1490 59.6539 60.2300 62.0493 71.9182 72.3863 72.7097 73.1398 73.6256 76.1101 78.1825 78.4768 79.1021 80.5035 80.9644 690.7451 694.8446 696.6742 697.7225 698.4816 701.6391 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934892 0.417925 0.358318 0.437484 0.432493 0.419010 -0.913797 0.424717 -0.910403 0.397447 0.410818 0.404808 -0.899989 0.388384 -0.903693 0.397189 -0.925819 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9349 0.5821 0.6417 0.5625 0.5675 0.5810 8.9138 0.5753 8.9104 0.6026 0.5892 0.5952 8.9000 0.6116 8.9037 0.6028 8.9258 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 -0.9349 0.4179 0.3583 0.4375 0.4325 0.4190 -0.9138 0.4247 -0.9104 0.3974 0.4108 0.4048 -0.9000 0.3884 -0.9037 0.3972 -0.9258 1.6358 0.8634 0.8453 0.8431 0.8499 0.8611 1.5935 0.8478 1.5625 0.8415 0.8525 0.8565 1.5943 0.8389 1.6080 0.8400 1.5629 1.6358 0.8634 0.8453 0.8431 0.8499 0.8611 1.5935 0.8478 1.5625 0.8415 0.8525 0.8565 1.5943 0.8389 1.6080 0.8400 1.5629 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 0.1694 0.8301 0.2124 0.2179 0.1468 0.6821 0.6237 0.6240 0.6954 0.7090 0.7397 0.1037 0.1425 0.8006 0.1151 0.7558 0.8146 0.7978 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006347888 -457.074671359604 0.91053 -0.43088 0.47965 0.32403 -0.21868 0.10536 -0.66549 0.37605 -0.28944 0.57003 1.44890 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6444,.6006,-1.0763;.9479,1.8359,.1975;1.0588,.9829,-1.8508;-.862,1.0157,-.6644;.2971,-.9364,-1.4859;1.3667,-.2989,.3369;-1.5096,-1.4266,.8193;-1.7114,-.5001,.5883;1.0277,2.3136,1.0538;1.2323,1.5815,1.6425;-1.1473,-1.7699,-.0117;.5097,-1.0529,1.3255;.1533,-1.9274,-1.5718;.8185,-2.2696,-.9696;-1.6926,1.2344,-.1438;-1.3236,1.7739,.562;1.433,-.8074,1.1709; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8757064912 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 3.243e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6444,.6006,-1.0763;.9479,1.8359,.1975;1.0588,.9829,-1.8508;-.862,1.0157,-.6644;.2971,-.9364,-1.4859;1.3667,-.2989,.3369;-1.5096,-1.4266,.8193;-1.7114,-.5001,.5883;1.0277,2.3136,1.0538;1.2323,1.5815,1.6425;-1.1473,-1.7699,-.0117;.5097,-1.0529,1.3255;.1533,-1.9274,-1.5718;.8185,-2.2696,-.9696;-1.6926,1.2344,-.1438;-1.3236,1.7739,.562;1.433,-.8074,1.1709; -457.11905080 294.87570649 -751.99475729 -1228.53287199 476.53811471 -911.59197433 454.47292353 2.00582241 30.000049435749 30.000049435749 60.000098871497 -30.009211809784 -2.677544037320 -32.686755847104 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3116 -525.2339 -525.2265 -525.2190 -525.1578 -524.2121 -25.5684 -25.2862 -25.1944 -25.0741 -24.9425 -23.0145 -11.1491 -11.0161 -10.9593 -10.8918 -10.7560 -8.7532 -7.9864 -7.7661 -7.5363 -7.2953 -6.8224 -5.3416 -5.2048 -5.1847 -5.0997 -5.0285 -4.1403 -4.0484 7.1675 8.6406 8.9807 9.5898 10.2396 11.3252 12.2602 12.8054 13.1819 13.6428 14.3655 26.5145 27.2772 27.7086 28.0753 28.9300 29.2230 30.0981 30.5977 30.6255 30.7905 31.2579 31.4196 31.6145 32.1144 32.8702 33.0740 34.3949 35.5782 35.7592 36.7161 37.4788 37.9872 38.4598 38.7931 39.8768 40.8884 42.1212 43.2300 43.8607 50.9480 52.0284 52.4389 52.8435 53.0140 53.3932 53.6151 53.6431 53.7103 53.7907 53.9802 54.2832 54.3671 54.4752 54.6015 54.7344 54.9309 55.0459 55.7370 56.1629 57.7502 59.1492 59.6539 60.2301 62.0495 71.9184 72.3862 72.7098 73.1398 73.6256 76.1103 78.1825 78.4768 79.1023 80.5035 80.9646 690.7450 694.8445 696.6742 697.7219 698.4812 701.6392 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934877 0.417923 0.358311 0.437490 0.432493 0.419011 -0.913819 0.424731 -0.910404 0.397448 0.410826 0.404813 -0.899985 0.388379 -0.903712 0.397196 -0.925824 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9349 0.5821 0.6417 0.5625 0.5675 0.5810 8.9138 0.5753 8.9104 0.6026 0.5892 0.5952 8.9000 0.6116 8.9037 0.6028 8.9258 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 -0.9349 0.4179 0.3583 0.4375 0.4325 0.4190 -0.9138 0.4247 -0.9104 0.3974 0.4108 0.4048 -0.9000 0.3884 -0.9037 0.3972 -0.9258 1.6358 0.8634 0.8453 0.8431 0.8499 0.8611 1.5935 0.8478 1.5625 0.8415 0.8525 0.8565 1.5943 0.8389 1.6080 0.8400 1.5629 1.6358 0.8634 0.8453 0.8431 0.8499 0.8611 1.5935 0.8478 1.5625 0.8415 0.8525 0.8565 1.5943 0.8389 1.6080 0.8400 1.5629 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 0.1694 0.8301 0.2124 0.2179 0.1468 0.6821 0.6237 0.6240 0.6954 0.7090 0.7397 0.1037 0.1425 0.8006 0.1151 0.7558 0.8146 0.7977 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.006347888 -457.074674963558 0.91053 -0.43082 0.47971 0.32403 -0.21864 0.10539 -0.66549 0.37609 -0.28940 0.57007 1.44901