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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4278,1.0421,1.534;-.2576,.3599,1.5716;.2267,1.5182,.7112;1.9443,.3357,1.392;-3.0165,1.1141,-.4836;-2.715,.384,.0947;-1.6497,-.8831,.7745;-1.1016,-1.0683,-.0424;-3.394,.6809,-1.2517;-1.9342,-1.7278,1.1262;2.7922,-.159,1.2699;3.0323,-.4819,2.1394;-.2029,-1.0658,-1.3804;.6864,-1.4293,-1.1545;-.068,-.1255,-1.5524;2.2004,-1.9513,-.5993;2.8924,-1.894,-1.2594;2.4698,-1.3348,.1241;-.4957,1.9052,-1.0202;-.4054,2.7786,-1.4033;-1.4572,1.7541,-.8733; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.1697390128 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 3.094e-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 0.005 sec Total time needed 0.011 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4278,1.0421,1.534;-.2576,.3599,1.5716;.2267,1.5182,.7112;1.9443,.3357,1.392;-3.0165,1.1141,-.4836;-2.715,.384,.0947;-1.6497,-.8831,.7745;-1.1016,-1.0683,-.0424;-3.394,.6809,-1.2517;-1.9342,-1.7278,1.1262;2.7922,-.159,1.2699;3.0323,-.4819,2.1394;-.2029,-1.0658,-1.3804;.6864,-1.4293,-1.1545;-.068,-.1255,-1.5524;2.2004,-1.9513,-.5993;2.8924,-1.894,-1.2594;2.4698,-1.3348,.1241;-.4957,1.9052,-1.0202;-.4054,2.7786,-1.4033;-1.4572,1.7541,-.8733; -533.96619401 386.16973901 -920.13593302 -1505.66994420 585.53401117 -1064.74714186 530.78094785 2.00600106 34.999994970456 34.999994970456 69.999989940913 -35.081272452444 -3.125452354883 -38.206724807327 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3318 -530.3084 -530.3049 -529.8234 -529.7986 -529.7619 -529.7475 -30.6391 -30.2802 -30.1824 -30.0109 -29.8705 -29.4916 -29.3766 -16.6382 -16.3167 -16.0389 -15.9569 -15.7492 -15.6466 -15.5290 -13.2670 -12.8274 -12.4847 -12.4028 -11.6865 -11.6280 -11.0636 -10.2389 -10.2153 -10.0306 -9.7446 -9.6708 -9.6124 -9.5352 2.6577 3.7991 3.9978 4.3879 4.6170 5.8631 6.1509 7.7655 7.8103 8.4566 8.9471 9.1299 9.9501 10.3458 22.1325 22.5691 23.2435 23.4545 23.6920 24.1240 24.8229 25.1129 25.3401 25.4570 25.6084 26.7365 26.8629 26.9660 27.5380 27.8715 28.4044 28.7206 28.9759 29.7591 30.1627 31.0787 31.4355 32.1575 32.2716 32.4077 33.1067 33.3182 33.5287 34.1292 35.0866 35.6533 36.8123 37.4167 38.5366 46.5345 47.2513 48.1702 48.4106 48.4762 48.5074 48.6056 48.6204 48.6929 48.7998 48.9077 48.9134 49.0244 49.0950 49.2093 49.2808 49.3587 49.5168 49.8571 50.5811 50.7470 52.4026 52.7946 53.6978 53.9338 54.2902 54.6595 54.7438 67.3722 67.4939 68.7615 69.5281 69.7229 69.8652 70.3405 73.2422 74.0358 74.5636 75.1414 76.0124 76.1078 76.9511 686.8179 688.5948 691.5825 693.0715 694.8645 695.5999 696.5898 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.888148 0.438612 0.445412 0.461449 -0.857526 0.456400 -0.891191 0.460952 0.420410 0.427069 -0.879047 0.417279 -0.900919 0.460227 0.433164 -0.876700 0.416295 0.456977 -0.880894 0.426323 0.453858 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8881 0.5614 0.5546 0.5386 8.8575 0.5436 8.8912 0.5390 0.5796 0.5729 8.8790 0.5827 8.9009 0.5398 0.5668 8.8767 0.5837 0.5430 8.8809 0.5737 0.5461 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8881 0.4386 0.4454 0.4614 -0.8575 0.4564 -0.8912 0.4610 0.4204 0.4271 -0.8790 0.4173 -0.9009 0.4602 0.4332 -0.8767 0.4163 0.4570 -0.8809 0.4263 0.4539 1.6580 0.8206 0.8193 0.8128 1.6767 0.8123 1.6607 0.8133 0.8038 0.8005 1.6499 0.8061 1.6444 0.8163 0.8190 1.6510 0.8066 0.8175 1.6583 0.8005 0.8173 1.6580 0.8206 0.8193 0.8128 1.6767 0.8123 1.6607 0.8133 0.8038 0.8005 1.6499 0.8061 1.6444 0.8163 0.8190 1.6510 0.8066 0.8175 1.6583 0.8005 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7325 0.7112 0.1704 0.1092 0.6421 0.6791 0.8037 0.1620 0.1336 0.6056 0.7961 0.2017 0.8058 0.1705 0.6488 0.7488 0.1667 0.8067 0.6455 0.7978 0.6538 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007212058 -533.915746864215 -0.15969 -0.07027 -0.22996 -0.21193 0.07906 -0.13286 -0.47237 0.06594 -0.40643 0.48551 1.23407 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4276,1.0426,1.5342;-.2576,.3603,1.5721;.2263,1.5184,.7113;1.9437,.3358,1.3932;-3.0159,1.1141,-.4827;-2.716,.3828,.095;-1.6489,-.883,.7738;-1.1012,-1.0685,-.0433;-3.3948,.6823,-1.2508;-1.9336,-1.7276,1.1257;2.7915,-.1584,1.2695;3.0332,-.4813,2.1385;-.2029,-1.0663,-1.3815;.686,-1.4303,-1.1544;-.0673,-.1262,-1.5533;2.1999,-1.9512,-.599;2.8927,-1.8951,-1.2586;2.4695,-1.3347,.1243;-.4955,1.9054,-1.0206;-.4052,2.7796,-1.4017;-1.457,1.7537,-.8749; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.1782521295 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 3.093e-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 0.010 sec Total time needed 0.015 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4276,1.0426,1.5342;-.2576,.3603,1.5721;.2263,1.5184,.7113;1.9437,.3358,1.3932;-3.0159,1.1141,-.4827;-2.716,.3828,.095;-1.6489,-.883,.7738;-1.1012,-1.0685,-.0433;-3.3948,.6823,-1.2508;-1.9336,-1.7276,1.1257;2.7915,-.1584,1.2695;3.0332,-.4813,2.1385;-.2029,-1.0663,-1.3815;.686,-1.4303,-1.1544;-.0673,-.1262,-1.5533;2.1999,-1.9512,-.599;2.8927,-1.8951,-1.2586;2.4695,-1.3347,.1243;-.4955,1.9054,-1.0206;-.4052,2.7796,-1.4017;-1.457,1.7537,-.8749; -533.96619709 386.17825213 -920.14444922 -1505.69027698 585.54582776 -1064.74784708 530.78164999 2.00599973 34.999994718319 34.999994718319 69.999989436638 -35.081321599995 -3.125461424864 -38.206783024858 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3279 -530.3085 -530.3018 -529.8227 -529.7991 -529.7603 -529.7459 -30.6372 -30.2780 -30.1813 -30.0097 -29.8692 -29.4899 -29.3754 -16.6344 -16.3138 -16.0380 -15.9557 -15.7484 -15.6457 -15.5272 -13.2640 -12.8272 -12.4831 -12.4010 -11.6853 -11.6266 -11.0620 -10.2368 -10.2125 -10.0291 -9.7436 -9.6687 -9.6115 -9.5339 2.6601 3.7996 3.9995 4.3877 4.6172 5.8652 6.1521 7.7658 7.8129 8.4585 8.9497 9.1317 9.9526 10.3489 22.1288 22.5721 23.2463 23.4547 23.6922 24.1246 24.8252 25.1154 25.3406 25.4601 25.6077 26.7374 26.8622 26.9694 27.5407 27.8722 28.4062 28.7221 28.9758 29.7599 30.1662 31.0753 31.4381 32.1559 32.2744 32.4061 33.1075 33.3202 33.5275 34.1328 35.0925 35.6541 36.8134 37.4143 38.5378 46.5370 47.2542 48.1721 48.4128 48.4778 48.5088 48.6065 48.6242 48.6951 48.8012 48.9101 48.9141 49.0257 49.0965 49.2120 49.2821 49.3606 49.5178 49.8581 50.5803 50.7481 52.4058 52.7893 53.6979 53.9354 54.2880 54.6636 54.7431 67.3736 67.4933 68.7631 69.5344 69.7281 69.8693 70.3403 73.2285 74.0409 74.5737 75.1425 76.0186 76.1106 76.9601 686.8202 688.5959 691.5818 693.0720 694.8663 695.6040 696.5898 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.888152 0.438627 0.445430 0.461483 -0.857522 0.456401 -0.891147 0.460949 0.420374 0.427010 -0.879046 0.417235 -0.900899 0.460256 0.433194 -0.876760 0.416309 0.457000 -0.880882 0.426283 0.453857 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8882 0.5614 0.5546 0.5385 8.8575 0.5436 8.8911 0.5391 0.5796 0.5730 8.8790 0.5828 8.9009 0.5397 0.5668 8.8768 0.5837 0.5430 8.8809 0.5737 0.5461 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8882 0.4386 0.4454 0.4615 -0.8575 0.4564 -0.8911 0.4609 0.4204 0.4270 -0.8790 0.4172 -0.9009 0.4603 0.4332 -0.8768 0.4163 0.4570 -0.8809 0.4263 0.4539 1.6580 0.8205 0.8193 0.8127 1.6766 0.8123 1.6607 0.8133 0.8038 0.8006 1.6499 0.8061 1.6445 0.8162 0.8190 1.6509 0.8065 0.8174 1.6583 0.8005 0.8173 1.6580 0.8205 0.8193 0.8127 1.6766 0.8123 1.6607 0.8133 0.8038 0.8006 1.6499 0.8061 1.6445 0.8162 0.8190 1.6509 0.8065 0.8174 1.6583 0.8005 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7325 0.7112 0.1705 0.1092 0.6420 0.6791 0.8037 0.1620 0.1336 0.6055 0.7962 0.2018 0.8058 0.1705 0.6488 0.7489 0.1667 0.8067 0.6454 0.7978 0.6538 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007211354 -533.915757394222 -0.16093 -0.07004 -0.23097 -0.21392 0.07930 -0.13462 -0.46966 0.06580 -0.40385 0.48432 1.23104 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4277,1.0427,1.5344;-.2576,.3603,1.5721;.2263,1.5186,.7116;1.9438,.3364,1.392;-3.0164,1.1142,-.4826;-2.7152,.3837,.0954;-1.6488,-.8832,.7735;-1.1007,-1.0685,-.0434;-3.3943,.6816,-1.2508;-1.9335,-1.7279,1.1252;2.7915,-.1585,1.2694;3.0321,-.4811,2.1389;-.2028,-1.0668,-1.3817;.6865,-1.4301,-1.1548;-.0678,-.1267,-1.5542;2.1999,-1.9517,-.5986;2.8924,-1.8952,-1.2584;2.4693,-1.3348,.1245;-.4957,1.9053,-1.0206;-.4053,2.7793,-1.4021;-1.4571,1.7546,-.873; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.1653153240 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 3.093e-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 0.004 sec Total time needed 0.010 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4277,1.0427,1.5344;-.2576,.3603,1.5721;.2263,1.5186,.7116;1.9438,.3364,1.392;-3.0164,1.1142,-.4826;-2.7152,.3837,.0954;-1.6488,-.8832,.7735;-1.1007,-1.0685,-.0434;-3.3943,.6816,-1.2508;-1.9335,-1.7279,1.1252;2.7915,-.1585,1.2694;3.0321,-.4811,2.1389;-.2028,-1.0668,-1.3817;.6865,-1.4301,-1.1548;-.0678,-.1267,-1.5542;2.1999,-1.9517,-.5986;2.8924,-1.8952,-1.2584;2.4693,-1.3348,.1245;-.4957,1.9053,-1.0206;-.4053,2.7793,-1.4021;-1.4571,1.7546,-.873; -533.96618630 386.16531532 -920.13150162 -1505.66190167 585.53040005 -1064.74771316 530.78152687 2.00599994 34.999994362762 34.999994362762 69.999988725525 -35.081313181127 -3.125450806064 -38.206763987191 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3310 -530.3081 -530.3057 -529.8250 -529.7977 -529.7629 -529.7479 -30.6385 -30.2802 -30.1829 -30.0107 -29.8715 -29.4926 -29.3768 -16.6364 -16.3159 -16.0386 -15.9566 -15.7498 -15.6476 -15.5302 -13.2664 -12.8288 -12.4850 -12.4026 -11.6873 -11.6285 -11.0640 -10.2388 -10.2150 -10.0298 -9.7455 -9.6707 -9.6123 -9.5363 2.6578 3.7995 3.9984 4.3887 4.6171 5.8627 6.1481 7.7643 7.8095 8.4559 8.9460 9.1300 9.9506 10.3474 22.1283 22.5692 23.2439 23.4531 23.6916 24.1235 24.8233 25.1131 25.3390 25.4579 25.6081 26.7370 26.8633 26.9666 27.5385 27.8706 28.4043 28.7190 28.9744 29.7576 30.1626 31.0761 31.4341 32.1573 32.2716 32.4071 33.1063 33.3171 33.5298 34.1292 35.0860 35.6539 36.8108 37.4149 38.5357 46.5362 47.2521 48.1710 48.4106 48.4761 48.5070 48.6051 48.6211 48.6926 48.7997 48.9079 48.9133 49.0238 49.0944 49.2087 49.2808 49.3593 49.5168 49.8573 50.5778 50.7440 52.4015 52.7882 53.6962 53.9330 54.2866 54.6593 54.7425 67.3691 67.4899 68.7633 69.5290 69.7243 69.8658 70.3384 73.2388 74.0309 74.5647 75.1428 76.0161 76.1125 76.9581 686.8192 688.5938 691.5792 693.0700 694.8645 695.6022 696.5886 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.888107 0.438633 0.445391 0.461467 -0.857547 0.456382 -0.891215 0.460965 0.420391 0.427033 -0.879061 0.417269 -0.900840 0.460257 0.433176 -0.876738 0.416297 0.456998 -0.880870 0.426286 0.453832 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8881 0.5614 0.5546 0.5385 8.8575 0.5436 8.8912 0.5390 0.5796 0.5730 8.8791 0.5827 8.9008 0.5397 0.5668 8.8767 0.5837 0.5430 8.8809 0.5737 0.5462 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8881 0.4386 0.4454 0.4615 -0.8575 0.4564 -0.8912 0.4610 0.4204 0.4270 -0.8791 0.4173 -0.9008 0.4603 0.4332 -0.8767 0.4163 0.4570 -0.8809 0.4263 0.4538 1.6580 0.8205 0.8194 0.8128 1.6766 0.8123 1.6606 0.8133 0.8038 0.8005 1.6499 0.8061 1.6445 0.8162 0.8190 1.6509 0.8066 0.8174 1.6583 0.8005 0.8173 1.6580 0.8205 0.8194 0.8128 1.6766 0.8123 1.6606 0.8133 0.8038 0.8005 1.6499 0.8061 1.6445 0.8162 0.8190 1.6509 0.8066 0.8174 1.6583 0.8005 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7325 0.7112 0.1705 0.1092 0.6420 0.6791 0.8037 0.1620 0.1336 0.6055 0.7961 0.2018 0.8058 0.1705 0.6488 0.7490 0.1667 0.8067 0.6454 0.7978 0.6539 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007211293 -533.915754146884 -0.15970 -0.06970 -0.22940 -0.21143 0.07903 -0.13240 -0.46991 0.06570 -0.40420 0.48325 1.22833 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4274,1.0429,1.535;-.2577,.3603,1.572;.2267,1.5187,.7119;1.9434,.3365,1.3918;-3.0165,1.1146,-.4821;-2.7139,.384,.0952;-1.6482,-.8836,.7734;-1.1011,-1.0685,-.0443;-3.3953,.6821,-1.2498;-1.933,-1.7283,1.1247;2.7913,-.1581,1.2692;3.0322,-.4804,2.1387;-.2025,-1.0673,-1.3821;.6868,-1.4305,-1.1553;-.0675,-.1271,-1.5545;2.1997,-1.9523,-.598;2.892,-1.8958,-1.2579;2.4689,-1.3348,.1247;-.4955,1.9063,-1.0192;-.4057,2.7798,-1.402;-1.457,1.7537,-.8744; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.1498749316 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 3.092e-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 0.013 sec Total time needed 0.018 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4274,1.0429,1.535;-.2577,.3603,1.572;.2267,1.5187,.7119;1.9434,.3365,1.3918;-3.0165,1.1146,-.4821;-2.7139,.384,.0952;-1.6482,-.8836,.7734;-1.1011,-1.0685,-.0443;-3.3953,.6821,-1.2498;-1.933,-1.7283,1.1247;2.7913,-.1581,1.2692;3.0322,-.4804,2.1387;-.2025,-1.0673,-1.3821;.6868,-1.4305,-1.1553;-.0675,-.1271,-1.5545;2.1997,-1.9523,-.598;2.892,-1.8958,-1.2579;2.4689,-1.3348,.1247;-.4955,1.9063,-1.0192;-.4057,2.7798,-1.402;-1.457,1.7537,-.8744; -533.96616741 386.14987493 -920.11604234 -1505.62947317 585.51343083 -1064.74720471 530.78103731 2.00600084 34.999993404094 34.999993404094 69.999986808188 -35.081281331250 -3.125440529965 -38.206721861216 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3309 -530.3087 -530.3037 -529.8225 -529.8005 -529.7598 -529.7528 -30.6388 -30.2806 -30.1825 -30.0111 -29.8713 -29.4919 -29.3780 -16.6379 -16.3156 -16.0389 -15.9568 -15.7500 -15.6492 -15.5272 -13.2668 -12.8281 -12.4850 -12.4024 -11.6887 -11.6283 -11.0640 -10.2374 -10.2153 -10.0316 -9.7438 -9.6734 -9.6139 -9.5345 2.6566 3.7988 3.9985 4.3870 4.6166 5.8613 6.1467 7.7663 7.8112 8.4557 8.9470 9.1290 9.9505 10.3464 22.1315 22.5692 23.2449 23.4510 23.6890 24.1246 24.8239 25.1132 25.3409 25.4574 25.6087 26.7375 26.8619 26.9654 27.5388 27.8704 28.4041 28.7190 28.9703 29.7561 30.1635 31.0762 31.4336 32.1608 32.2710 32.4071 33.1020 33.3167 33.5307 34.1289 35.0838 35.6547 36.8148 37.4143 38.5373 46.5365 47.2550 48.1698 48.4101 48.4761 48.5060 48.6057 48.6202 48.6915 48.7987 48.9075 48.9125 49.0237 49.0958 49.2090 49.2802 49.3565 49.5180 49.8580 50.5753 50.7437 52.4002 52.7869 53.6969 53.9316 54.2867 54.6602 54.7449 67.3752 67.5009 68.7594 69.5268 69.7218 69.8648 70.3383 73.2386 74.0441 74.5665 75.1425 76.0104 76.1156 76.9570 686.8188 688.5939 691.5809 693.0749 694.8695 695.6046 696.5869 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.888128 0.438630 0.445426 0.461447 -0.857506 0.456374 -0.891196 0.460956 0.420352 0.427055 -0.879071 0.417279 -0.900766 0.460262 0.433114 -0.876719 0.416291 0.457003 -0.880890 0.426309 0.453777 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8881 0.5614 0.5546 0.5386 8.8575 0.5436 8.8912 0.5390 0.5796 0.5729 8.8791 0.5827 8.9008 0.5397 0.5669 8.8767 0.5837 0.5430 8.8809 0.5737 0.5462 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8881 0.4386 0.4454 0.4614 -0.8575 0.4564 -0.8912 0.4610 0.4204 0.4271 -0.8791 0.4173 -0.9008 0.4603 0.4331 -0.8767 0.4163 0.4570 -0.8809 0.4263 0.4538 1.6580 0.8205 0.8193 0.8128 1.6766 0.8123 1.6606 0.8133 0.8038 0.8005 1.6499 0.8061 1.6446 0.8162 0.8190 1.6510 0.8066 0.8174 1.6582 0.8005 0.8174 1.6580 0.8205 0.8193 0.8128 1.6766 0.8123 1.6606 0.8133 0.8038 0.8005 1.6499 0.8061 1.6446 0.8162 0.8190 1.6510 0.8066 0.8174 1.6582 0.8005 0.8174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7325 0.7112 0.1705 0.1093 0.6420 0.6791 0.8038 0.1620 0.1336 0.6055 0.7961 0.2018 0.8058 0.1705 0.6487 0.7491 0.1668 0.8067 0.6454 0.7978 0.6539 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007210859 -533.915744045311 -0.16018 -0.06968 -0.22986 -0.21277 0.07874 -0.13403 -0.47613 0.06622 -0.40991 0.48869 1.24216 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4272,1.0432,1.5347;-.2578,.3606,1.5721;.2263,1.5187,.7115;1.943,.3366,1.3922;-3.0162,1.1146,-.4818;-2.7144,.3835,.0951;-1.6482,-.8837,.7729;-1.1004,-1.0687,-.0443;-3.3958,.6829,-1.2496;-1.9326,-1.7285,1.1244;2.791,-.1576,1.2689;3.0328,-.4798,2.1381;-.2024,-1.0674,-1.3826;.6866,-1.4311,-1.1555;-.0669,-.1273,-1.5548;2.1993,-1.9523,-.5977;2.8921,-1.8965,-1.2573;2.4685,-1.3348,.1249;-.4954,1.9055,-1.0205;-.4054,2.7802,-1.4006;-1.4567,1.7542,-.8731; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.1607734921 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 3.092e-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 0.005 sec Total time needed 0.010 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4272,1.0432,1.5347;-.2578,.3606,1.5721;.2263,1.5187,.7115;1.943,.3366,1.3922;-3.0162,1.1146,-.4818;-2.7144,.3835,.0951;-1.6482,-.8837,.7729;-1.1004,-1.0687,-.0443;-3.3958,.6829,-1.2496;-1.9326,-1.7285,1.1244;2.791,-.1576,1.2689;3.0328,-.4798,2.1381;-.2024,-1.0674,-1.3826;.6866,-1.4311,-1.1555;-.0669,-.1273,-1.5548;2.1993,-1.9523,-.5977;2.8921,-1.8965,-1.2573;2.4685,-1.3348,.1249;-.4954,1.9055,-1.0205;-.4054,2.7802,-1.4006;-1.4567,1.7542,-.8731; -533.96618318 386.16077349 -920.12695667 -1505.65279279 585.52583612 -1064.74744632 530.78126314 2.00600044 34.999993816596 34.999993816596 69.999987633192 -35.081260896038 -3.125444847962 -38.206705744000 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3290 -530.3091 -530.3045 -529.8242 -529.7997 -529.7641 -529.7463 -30.6375 -30.2793 -30.1826 -30.0103 -29.8716 -29.4921 -29.3764 -16.6362 -16.3141 -16.0377 -15.9569 -15.7493 -15.6467 -15.5299 -13.2654 -12.8287 -12.4841 -12.4018 -11.6874 -11.6285 -11.0643 -10.2376 -10.2137 -10.0297 -9.7450 -9.6705 -9.6121 -9.5368 2.6581 3.7990 3.9989 4.3885 4.6164 5.8628 6.1476 7.7654 7.8114 8.4561 8.9475 9.1303 9.9509 10.3477 22.1298 22.5698 23.2467 23.4510 23.6914 24.1240 24.8249 25.1147 25.3399 25.4593 25.6080 26.7377 26.8622 26.9673 27.5405 27.8696 28.4048 28.7174 28.9744 29.7574 30.1627 31.0771 31.4328 32.1601 32.2709 32.4061 33.1051 33.3186 33.5294 34.1296 35.0875 35.6555 36.8116 37.4156 38.5379 46.5372 47.2541 48.1719 48.4109 48.4761 48.5080 48.6054 48.6230 48.6932 48.8000 48.9082 48.9134 49.0246 49.0939 49.2088 49.2803 49.3592 49.5173 49.8570 50.5778 50.7433 52.4005 52.7868 53.6954 53.9322 54.2852 54.6618 54.7425 67.3692 67.4997 68.7629 69.5289 69.7236 69.8660 70.3397 73.2419 74.0318 74.5667 75.1425 76.0161 76.1151 76.9605 686.8198 688.5937 691.5810 693.0731 694.8678 695.6059 696.5892 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.888074 0.438631 0.445398 0.461459 -0.857555 0.456384 -0.891216 0.460953 0.420375 0.427051 -0.879074 0.417264 -0.900753 0.460241 0.433136 -0.876739 0.416305 0.457002 -0.880867 0.426294 0.453785 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8881 0.5614 0.5546 0.5385 8.8576 0.5436 8.8912 0.5390 0.5796 0.5729 8.8791 0.5827 8.9008 0.5398 0.5669 8.8767 0.5837 0.5430 8.8809 0.5737 0.5462 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8881 0.4386 0.4454 0.4615 -0.8576 0.4564 -0.8912 0.4610 0.4204 0.4271 -0.8791 0.4173 -0.9008 0.4602 0.4331 -0.8767 0.4163 0.4570 -0.8809 0.4263 0.4538 1.6581 0.8205 0.8194 0.8128 1.6766 0.8123 1.6606 0.8133 0.8038 0.8005 1.6499 0.8061 1.6446 0.8162 0.8190 1.6509 0.8065 0.8174 1.6582 0.8005 0.8174 1.6581 0.8205 0.8194 0.8128 1.6766 0.8123 1.6606 0.8133 0.8038 0.8005 1.6499 0.8061 1.6446 0.8162 0.8190 1.6509 0.8065 0.8174 1.6582 0.8005 0.8174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7326 0.7112 0.1706 0.1093 0.6419 0.6790 0.8037 0.1620 0.1336 0.6055 0.7961 0.2018 0.8058 0.1706 0.6487 0.7491 0.1668 0.8067 0.6454 0.7978 0.6539 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007211002 -533.915757826101 -0.15930 -0.06967 -0.22897 -0.21206 0.07888 -0.13318 -0.46982 0.06604 -0.40377 0.48291 1.22745 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4275,1.0428,1.5347;-.2576,.3603,1.5723;.2253,1.5195,.7125;1.9436,.3374,1.3913;-3.0162,1.1144,-.4816;-2.7155,.3836,.0962;-1.648,-.8834,.7724;-1.0998,-1.069,-.0444;-3.3949,.6823,-1.2496;-1.9329,-1.728,1.1241;2.7911,-.1578,1.2688;3.0319,-.48,2.1383;-.2024,-1.0675,-1.3829;.6866,-1.4309,-1.155;-.0671,-.1276,-1.556;2.1993,-1.9523,-.5978;2.8922,-1.8969,-1.2572;2.4688,-1.335,.125;-.4955,1.9059,-1.0193;-.405,2.7797,-1.4014;-1.457,1.7547,-.8735; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.1704662348 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 3.092e-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 0.005 sec Total time needed 0.010 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4275,1.0428,1.5347;-.2576,.3603,1.5723;.2253,1.5195,.7125;1.9436,.3374,1.3913;-3.0162,1.1144,-.4816;-2.7155,.3836,.0962;-1.648,-.8834,.7724;-1.0998,-1.069,-.0444;-3.3949,.6823,-1.2496;-1.9329,-1.728,1.1241;2.7911,-.1578,1.2688;3.0319,-.48,2.1383;-.2024,-1.0675,-1.3829;.6866,-1.4309,-1.155;-.0671,-.1276,-1.556;2.1993,-1.9523,-.5978;2.8922,-1.8969,-1.2572;2.4688,-1.335,.125;-.4955,1.9059,-1.0193;-.405,2.7797,-1.4014;-1.457,1.7547,-.8735; -533.96618245 386.17046623 -920.13664869 -1505.67489752 585.53824883 -1064.74802482 530.78184237 2.00599934 34.999993937642 34.999993937642 69.999987875284 -35.081328596901 -3.125458071011 -38.206786667912 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3287 -530.3060 -530.3008 -529.8233 -529.7988 -529.7603 -529.7488 -30.6363 -30.2783 -30.1813 -30.0092 -29.8700 -29.4903 -29.3759 -16.6330 -16.3128 -16.0374 -15.9556 -15.7490 -15.6475 -15.5274 -13.2641 -12.8284 -12.4829 -12.4008 -11.6861 -11.6269 -11.0618 -10.2364 -10.2124 -10.0276 -9.7441 -9.6700 -9.6123 -9.5338 2.6596 3.8003 3.9999 4.3891 4.6175 5.8633 6.1466 7.7665 7.8118 8.4566 8.9489 9.1315 9.9536 10.3498 22.1240 22.5702 23.2453 23.4533 23.6915 24.1251 24.8250 25.1144 25.3391 25.4589 25.6080 26.7381 26.8631 26.9690 27.5396 27.8699 28.4053 28.7199 28.9746 29.7574 30.1655 31.0754 31.4397 32.1583 32.2739 32.4081 33.1052 33.3169 33.5322 34.1302 35.0879 35.6546 36.8136 37.4121 38.5326 46.5403 47.2561 48.1733 48.4123 48.4780 48.5081 48.6064 48.6231 48.6942 48.8008 48.9098 48.9137 49.0250 49.0970 49.2109 49.2819 49.3612 49.5196 49.8600 50.5761 50.7421 52.4019 52.7839 53.6974 53.9333 54.2859 54.6590 54.7442 67.3740 67.4886 68.7630 69.5301 69.7237 69.8651 70.3413 73.2304 74.0391 74.5708 75.1452 76.0229 76.1185 76.9631 686.8225 688.5932 691.5788 693.0715 694.8676 695.6052 696.5879 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.888153 0.438632 0.445442 0.461482 -0.857537 0.456374 -0.891194 0.460976 0.420361 0.426995 -0.879082 0.417267 -0.900724 0.460267 0.433124 -0.876757 0.416306 0.457016 -0.880845 0.426240 0.453809 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8882 0.5614 0.5546 0.5385 8.8575 0.5436 8.8912 0.5390 0.5796 0.5730 8.8791 0.5827 8.9007 0.5397 0.5669 8.8768 0.5837 0.5430 8.8808 0.5738 0.5462 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8882 0.4386 0.4454 0.4615 -0.8575 0.4564 -0.8912 0.4610 0.4204 0.4270 -0.8791 0.4173 -0.9007 0.4603 0.4331 -0.8768 0.4163 0.4570 -0.8808 0.4262 0.4538 1.6580 0.8205 0.8193 0.8127 1.6766 0.8123 1.6606 0.8133 0.8038 0.8006 1.6499 0.8061 1.6446 0.8162 0.8189 1.6509 0.8065 0.8174 1.6582 0.8006 0.8173 1.6580 0.8205 0.8193 0.8127 1.6766 0.8123 1.6606 0.8133 0.8038 0.8006 1.6499 0.8061 1.6446 0.8162 0.8189 1.6509 0.8065 0.8174 1.6582 0.8006 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7326 0.7111 0.1706 0.1094 0.6419 0.6791 0.8038 0.1619 0.1336 0.6055 0.7962 0.2018 0.8058 0.1706 0.6487 0.7492 0.1668 0.8067 0.6453 0.7979 0.6539 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007210664 -533.915759114438 -0.16088 -0.06952 -0.23040 -0.21153 0.07879 -0.13274 -0.47110 0.06573 -0.40537 0.48480 1.23226 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4275,1.0428,1.5347;-.2576,.3603,1.5723;.2253,1.5195,.7125;1.9436,.3374,1.3913;-3.0162,1.1144,-.4816;-2.7155,.3836,.0962;-1.648,-.8834,.7724;-1.0998,-1.069,-.0444;-3.3949,.6823,-1.2496;-1.9329,-1.728,1.1241;2.7911,-.1578,1.2688;3.0319,-.48,2.1383;-.2024,-1.0675,-1.3829;.6866,-1.4309,-1.155;-.0671,-.1276,-1.556;2.1993,-1.9523,-.5978;2.8922,-1.8969,-1.2572;2.4688,-1.335,.125;-.4955,1.9059,-1.0193;-.405,2.7797,-1.4014;-1.457,1.7547,-.8735; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.1704662348 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 3.092e-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 0.005 sec Total time needed 0.010 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.4275,1.0428,1.5347;-.2576,.3603,1.5723;.2253,1.5195,.7125;1.9436,.3374,1.3913;-3.0162,1.1144,-.4816;-2.7155,.3836,.0962;-1.648,-.8834,.7724;-1.0998,-1.069,-.0444;-3.3949,.6823,-1.2496;-1.9329,-1.728,1.1241;2.7911,-.1578,1.2688;3.0319,-.48,2.1383;-.2024,-1.0675,-1.3829;.6866,-1.4309,-1.155;-.0671,-.1276,-1.556;2.1993,-1.9523,-.5978;2.8922,-1.8969,-1.2572;2.4688,-1.335,.125;-.4955,1.9059,-1.0193;-.405,2.7797,-1.4014;-1.457,1.7547,-.8735; 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