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:-.333,-1.3471,.2884;-.7242,-1.6857,-.548;.5522,-1.0322,.0349;.201,1.8963,1.3163;-.0526,-.6735,2.9838;.518,-1.2992,3.4333;-1.3973,1.2679,.1029;-2.33,1.3281,.3169;-.3038,-1.1003,2.1484;-1.153,.3298,.2268;1.028,1.5858,1.7083;.7424,.8766,2.3151;1.917,.207,-.3819;1.6985,.7919,.39;2.8685,.0932,-.3804;-1.2061,-1.6996,-2.2359;-.827,-.8246,-2.4763;-.8146,-2.3333,-2.8389;-.0516,.754,-2.4762;.769,.6441,-1.9728;-.6263,1.2313,-1.8632; 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 394.9278187973 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 3.492e-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:-.333,-1.3471,.2884;-.7242,-1.6857,-.548;.5522,-1.0322,.0349;.201,1.8963,1.3163;-.0526,-.6735,2.9838;.518,-1.2992,3.4333;-1.3973,1.2679,.1029;-2.33,1.3281,.3169;-.3038,-1.1003,2.1484;-1.153,.3298,.2268;1.028,1.5858,1.7083;.7424,.8766,2.3151;1.917,.207,-.3819;1.6985,.7919,.39;2.8685,.0932,-.3804;-1.2061,-1.6996,-2.2359;-.827,-.8246,-2.4763;-.8146,-2.3333,-2.8389;-.0516,.754,-2.4762;.769,.6441,-1.9728;-.6263,1.2313,-1.8632; -533.96738478 394.92781880 -928.89520357 -1522.87682521 593.98162164 -1064.70409391 530.73670914 2.00608715 34.999956180807 34.999956180807 69.999912361614 -35.071155634766 -3.123216561866 -38.194372196632 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 -530.4266 -530.3915 -530.2389 -530.1437 -530.0184 -529.9493 -529.9487 -30.6620 -30.3457 -30.2812 -30.2099 -29.9372 -29.7864 -29.5920 -16.6120 -16.3411 -16.3285 -16.0311 -15.6941 -15.6886 -15.6511 -13.4396 -12.5976 -12.4949 -12.4760 -12.0849 -11.8458 -11.3126 -10.3347 -10.2550 -10.1423 -10.0622 -9.8661 -9.7398 -9.6433 2.5248 3.8217 3.9173 4.0387 5.6426 5.8037 5.8598 7.3733 7.8964 8.1517 8.3319 8.5321 9.0912 9.3590 21.7949 22.5900 23.0867 23.5748 23.7739 24.0690 24.9043 25.0612 25.3364 25.5434 25.9817 26.6118 26.6815 27.3770 27.4470 27.9895 28.3981 28.9086 29.0048 29.7242 30.3503 30.4471 31.0704 31.4353 32.4135 32.7210 32.9708 33.4341 33.7487 34.8415 35.1910 36.0247 36.8661 37.9662 38.3709 45.1735 47.1889 48.1431 48.2281 48.3415 48.4063 48.5058 48.5284 48.6550 48.6852 48.7715 48.8814 48.9888 49.0658 49.0814 49.2223 49.3188 49.4622 49.6407 50.4344 51.6816 52.0491 52.9170 53.1351 53.9096 54.2040 54.7052 55.9397 66.2753 66.7047 67.7703 68.1415 68.8175 69.3627 69.7833 73.0578 73.1696 73.5941 74.1042 74.2441 74.8858 75.0425 685.6778 689.5215 691.0813 691.8215 692.8088 694.4741 696.1159 -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 -0.917500 0.463533 0.440538 0.440343 -0.858255 0.419022 -0.871795 0.426399 0.454880 0.437527 -0.879591 0.445320 -0.887408 0.458656 0.427085 -0.872354 0.448393 0.417448 -0.871400 0.441008 0.438152 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 8.9175 0.5365 0.5595 0.5597 8.8583 0.5810 8.8718 0.5736 0.5451 0.5625 8.8796 0.5547 8.8874 0.5413 0.5729 8.8724 0.5516 0.5826 8.8714 0.5590 0.5618 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 -0.9175 0.4635 0.4405 0.4403 -0.8583 0.4190 -0.8718 0.4264 0.4549 0.4375 -0.8796 0.4453 -0.8874 0.4587 0.4271 -0.8724 0.4484 0.4174 -0.8714 0.4410 0.4382 1.6553 0.8128 0.8248 0.8128 1.6643 0.8052 1.6577 0.8006 0.8064 0.8343 1.6740 0.8239 1.6601 0.8163 0.8000 1.6533 0.8247 0.8068 1.6733 0.8186 0.8157 1.6553 0.8128 0.8248 0.8128 1.6643 0.8052 1.6577 0.8006 0.8064 0.8343 1.6740 0.8239 1.6601 0.8163 0.8000 1.6533 0.8247 0.8068 1.6733 0.8186 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6587 0.7035 0.1427 0.1512 0.1141 0.7434 0.8056 0.7069 0.1255 0.7994 0.6824 0.6983 0.1873 0.6276 0.7966 0.6645 0.8059 0.1579 0.7307 0.7443 0 1 0 2 0 9 1 15 2 12 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007745561 -533.914490325060 0.63417 -0.07639 0.55778 -1.05929 0.16971 -0.88958 0.10277 0.03649 0.13926 1.05918 2.69223 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:-.3329,-1.344,.2883;-.7242,-1.6841,-.5472;.5531,-1.0318,.0349;.2023,1.8972,1.3174;-.052,-.6752,2.9806;.5175,-1.3009,3.4301;-1.3969,1.2673,.1012;-2.3289,1.3327,.3153;-.305,-1.1022,2.1458;-1.1574,.3285,.2255;1.03,1.5853,1.7074;.7433,.8756,2.3128;1.9167,.2074,-.38;1.6981,.7955,.3898;2.8679,.0923,-.3792;-1.2053,-1.7011,-2.2342;-.8284,-.8251,-2.4748;-.8115,-2.3339,-2.836;-.0529,.7533,-2.4746;.7684,.6446,-1.9723;-.6271,1.2289,-1.8596; 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 395.1024288147 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 3.485e-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:-.3329,-1.344,.2883;-.7242,-1.6841,-.5472;.5531,-1.0318,.0349;.2023,1.8972,1.3174;-.052,-.6752,2.9806;.5175,-1.3009,3.4301;-1.3969,1.2673,.1012;-2.3289,1.3327,.3153;-.305,-1.1022,2.1458;-1.1574,.3285,.2255;1.03,1.5853,1.7074;.7433,.8756,2.3128;1.9167,.2074,-.38;1.6981,.7955,.3898;2.8679,.0923,-.3792;-1.2053,-1.7011,-2.2342;-.8284,-.8251,-2.4748;-.8115,-2.3339,-2.836;-.0529,.7533,-2.4746;.7684,.6446,-1.9723;-.6271,1.2289,-1.8596; -533.96746352 395.10242881 -929.06989234 -1523.23049015 594.16059782 -1064.71039425 530.74293073 2.00607551 34.999954131945 34.999954131945 69.999908263891 -35.071994403750 -3.123383623372 -38.195378027122 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 -530.4144 -530.3913 -530.2312 -530.1429 -530.0178 -529.9527 -529.9449 -30.6620 -30.3452 -30.2777 -30.2120 -29.9357 -29.7878 -29.5908 -16.6110 -16.3420 -16.3343 -16.0326 -15.6955 -15.6834 -15.6469 -13.4397 -12.5958 -12.4933 -12.4766 -12.0840 -11.8447 -11.3091 -10.3285 -10.2562 -10.1398 -10.0609 -9.8649 -9.7390 -9.6404 2.5326 3.8313 3.9229 4.0415 5.6524 5.8001 5.8712 7.3796 7.9031 8.1604 8.3403 8.5353 9.1006 9.3708 21.7865 22.5846 23.0873 23.5777 23.7714 24.0669 24.8969 25.0601 25.3353 25.5425 25.9875 26.6175 26.6797 27.3791 27.4472 27.9878 28.4057 28.9105 29.0127 29.7296 30.3604 30.4554 31.0758 31.4498 32.4222 32.7169 32.9878 33.4426 33.7622 34.8587 35.1941 36.0151 36.8672 37.9504 38.3664 45.1854 47.1925 48.1420 48.2288 48.3438 48.4095 48.5096 48.5291 48.6518 48.6871 48.7705 48.8812 48.9917 49.0749 49.0791 49.2275 49.3209 49.4628 49.6406 50.4348 51.6826 52.0514 52.9198 53.1405 53.9148 54.2027 54.7035 55.9231 66.2805 66.7081 67.7822 68.1487 68.8355 69.3762 69.8010 73.0525 73.1878 73.5937 74.1048 74.2613 74.9167 75.0960 685.6873 689.5226 691.0917 691.8339 692.8103 694.4835 696.1277 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 -0.917825 0.463562 0.440812 0.440255 -0.858593 0.419028 -0.871915 0.426346 0.455012 0.437963 -0.879365 0.445447 -0.887607 0.458946 0.426922 -0.872412 0.448427 0.417513 -0.871577 0.440865 0.438194 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 8.9178 0.5364 0.5592 0.5597 8.8586 0.5810 8.8719 0.5737 0.5450 0.5620 8.8794 0.5546 8.8876 0.5411 0.5731 8.8724 0.5516 0.5825 8.8716 0.5591 0.5618 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 -0.9178 0.4636 0.4408 0.4403 -0.8586 0.4190 -0.8719 0.4263 0.4550 0.4380 -0.8794 0.4454 -0.8876 0.4589 0.4269 -0.8724 0.4484 0.4175 -0.8716 0.4409 0.4382 1.6551 0.8128 0.8246 0.8128 1.6639 0.8052 1.6578 0.8006 0.8064 0.8338 1.6743 0.8238 1.6599 0.8159 0.8001 1.6533 0.8247 0.8068 1.6732 0.8187 0.8158 1.6551 0.8128 0.8246 0.8128 1.6639 0.8052 1.6578 0.8006 0.8064 0.8338 1.6743 0.8238 1.6599 0.8159 0.8001 1.6533 0.8247 0.8068 1.6732 0.8187 0.8158 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6585 0.7030 0.1427 0.1513 0.1144 0.7437 0.8056 0.7065 0.1255 0.7994 0.6821 0.6982 0.1875 0.6271 0.7966 0.6645 0.8058 0.1580 0.7309 0.7438 0 1 0 2 0 9 1 15 2 12 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007750146 -533.914497684917 0.62828 -0.07534 0.55294 -1.05601 0.16978 -0.88623 0.10411 0.03740 0.14151 1.05412 2.67937 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:-.3343,-1.3378,.2875;-.7228,-1.6816,-.5475;.551,-1.0225,.0359;.205,1.8973,1.3172;-.0521,-.6797,2.9725;.5168,-1.305,3.421;-1.3978,1.268,.0955;-2.3286,1.3418,.3101;-.3051,-1.1045,2.1364;-1.1624,.3295,.2278;1.0341,1.5862,1.7057;.7463,.8729,2.3061;1.9165,.2119,-.3771;1.7001,.7949,.398;2.8665,.0884,-.3783;-1.2043,-1.7044,-2.2312;-.8278,-.8279,-2.4711;-.8035,-2.3373,-2.8273;-.058,.7529,-2.4701;.7654,.6446,-1.9714;-.6303,1.2226,-1.8481; 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 395.4441614029 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 3.456e-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:-.3343,-1.3378,.2875;-.7228,-1.6816,-.5475;.551,-1.0225,.0359;.205,1.8973,1.3172;-.0521,-.6797,2.9725;.5168,-1.305,3.421;-1.3978,1.268,.0955;-2.3286,1.3418,.3101;-.3051,-1.1045,2.1364;-1.1624,.3295,.2278;1.0341,1.5862,1.7057;.7463,.8729,2.3061;1.9165,.2119,-.3771;1.7001,.7949,.398;2.8665,.0884,-.3783;-1.2043,-1.7044,-2.2312;-.8278,-.8279,-2.4711;-.8035,-2.3373,-2.8273;-.058,.7529,-2.4701;.7654,.6446,-1.9714;-.6303,1.2226,-1.8481; -533.96766291 395.44416140 -929.41182431 -1523.89980655 594.48798224 -1064.71741856 530.74975565 2.00606295 34.999948973817 34.999948973817 69.999897947635 -35.072957209697 -3.123712265407 -38.196669475104 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 -530.4027 -530.4001 -530.2238 -530.1518 -530.0201 -529.9807 -529.9315 -30.6727 -30.3536 -30.2764 -30.2219 -29.9368 -29.8014 -29.5938 -16.6262 -16.3565 -16.3527 -16.0393 -15.7051 -15.6852 -15.6365 -13.4478 -12.6001 -12.4953 -12.4862 -12.0875 -11.8481 -11.3129 -10.3208 -10.2677 -10.1454 -10.0675 -9.8655 -9.7547 -9.6389 2.5363 3.8409 3.9267 4.0409 5.6801 5.7847 5.8830 7.3901 7.9148 8.1768 8.3422 8.5420 9.1213 9.3904 21.7928 22.5630 23.0795 23.5803 23.7462 24.0727 24.8608 25.0522 25.3335 25.5352 25.9920 26.6144 26.6758 27.3929 27.4363 27.9648 28.4193 28.9245 29.0215 29.7259 30.3856 30.4584 31.0792 31.4644 32.4372 32.7130 33.0190 33.4613 33.7895 34.8832 35.1973 36.0348 36.8718 37.9464 38.3948 45.1989 47.1969 48.1279 48.2272 48.3438 48.4146 48.5146 48.5254 48.6422 48.6781 48.7616 48.8784 48.9869 49.0708 49.0892 49.2274 49.3130 49.4577 49.6340 50.4446 51.6755 52.0466 52.9382 53.1399 53.9314 54.1715 54.7132 55.9077 66.3038 66.7234 67.8085 68.1566 68.8672 69.4135 69.8605 73.0697 73.2064 73.5994 74.0922 74.2904 74.9794 75.1723 685.6915 689.5463 691.1209 691.8714 692.8230 694.5281 696.1737 -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 -0.918515 0.463779 0.440742 0.440209 -0.859340 0.419041 -0.871969 0.426679 0.455283 0.438543 -0.878318 0.445278 -0.888198 0.459242 0.426722 -0.872105 0.448367 0.417505 -0.872024 0.440538 0.438540 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 8.9185 0.5362 0.5593 0.5598 8.8593 0.5810 8.8720 0.5733 0.5447 0.5615 8.8783 0.5547 8.8882 0.5408 0.5733 8.8721 0.5516 0.5825 8.8720 0.5595 0.5615 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 -0.9185 0.4638 0.4407 0.4402 -0.8593 0.4190 -0.8720 0.4267 0.4553 0.4385 -0.8783 0.4453 -0.8882 0.4592 0.4267 -0.8721 0.4484 0.4175 -0.8720 0.4405 0.4385 1.6547 0.8129 0.8251 0.8127 1.6632 0.8052 1.6585 0.8004 0.8063 0.8331 1.6758 0.8239 1.6589 0.8155 0.8003 1.6540 0.8248 0.8067 1.6731 0.8188 0.8161 1.6547 0.8129 0.8251 0.8127 1.6632 0.8052 1.6585 0.8004 0.8063 0.8331 1.6758 0.8239 1.6589 0.8155 0.8003 1.6540 0.8248 0.8067 1.6731 0.8188 0.8161 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6574 0.7020 0.1427 0.1525 0.1156 0.7441 0.8056 0.7052 0.1258 0.7991 0.6814 0.6981 0.1888 0.6253 0.7967 0.6640 0.8058 0.1586 0.7317 0.7420 0 1 0 2 0 9 1 15 2 12 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007763654 -533.914499486708 0.63460 -0.07944 0.55516 -1.06611 0.17487 -0.89124 0.11928 0.03609 0.15537 1.06144 2.69797 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:-.3349,-1.3377,.2877;-.7243,-1.6808,-.5474;.5495,-1.0202,.0354;.2067,1.8975,1.3169;-.0522,-.6805,2.9708;.517,-1.3062,3.4193;-1.3973,1.2699,.0995;-2.3296,1.3426,.3083;-.3044,-1.1045,2.134;-1.1624,.3304,.2265;1.0351,1.5851,1.7058;.7461,.8728,2.307;1.9167,.21,-.3761;1.6991,.7979,.3953;2.8669,.0878,-.3765;-1.2033,-1.7057,-2.2307;-.8285,-.8286,-2.471;-.8005,-2.3384,-2.8261;-.059,.7519,-2.4692;.7651,.6452,-1.971;-.6312,1.2217,-1.8471; 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 395.4746613137 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 3.459e-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:-.3349,-1.3377,.2877;-.7243,-1.6808,-.5474;.5495,-1.0202,.0354;.2067,1.8975,1.3169;-.0522,-.6805,2.9708;.517,-1.3062,3.4193;-1.3973,1.2699,.0995;-2.3296,1.3426,.3083;-.3044,-1.1045,2.134;-1.1624,.3304,.2265;1.0351,1.5851,1.7058;.7461,.8728,2.307;1.9167,.21,-.3761;1.6991,.7979,.3953;2.8669,.0878,-.3765;-1.2033,-1.7057,-2.2307;-.8285,-.8286,-2.471;-.8005,-2.3384,-2.8261;-.059,.7519,-2.4692;.7651,.6452,-1.971;-.6312,1.2217,-1.8471; -533.96769846 395.47466131 -929.44235977 -1523.96135571 594.51899594 -1064.71414062 530.74644216 2.00606929 34.999947192837 34.999947192837 69.999894385673 -35.072573714019 -3.123721976401 -38.196295690420 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 -530.4038 -530.4024 -530.2158 -530.1477 -530.0249 -529.9775 -529.9427 -30.6711 -30.3523 -30.2683 -30.2235 -29.9376 -29.8004 -29.5934 -16.6266 -16.3578 -16.3495 -16.0400 -15.7022 -15.6845 -15.6415 -13.4481 -12.5988 -12.4938 -12.4859 -12.0874 -11.8486 -11.3123 -10.3216 -10.2680 -10.1425 -10.0622 -9.8688 -9.7516 -9.6437 2.5354 3.8438 3.9249 4.0375 5.6694 5.7893 5.8886 7.3852 7.9206 8.1799 8.3432 8.5406 9.1238 9.3889 21.7980 22.5580 23.0755 23.5796 23.7503 24.0709 24.8566 25.0476 25.3243 25.5311 25.9919 26.6136 26.6698 27.3875 27.4374 27.9627 28.4199 28.9156 29.0240 29.7280 30.3867 30.4613 31.0763 31.4683 32.4426 32.7211 33.0215 33.4593 33.7889 34.8984 35.1979 36.0237 36.8799 37.9380 38.4060 45.2012 47.1936 48.1282 48.2274 48.3455 48.4117 48.5175 48.5280 48.6391 48.6824 48.7591 48.8762 48.9901 49.0710 49.0902 49.2277 49.3185 49.4550 49.6338 50.4455 51.6772 52.0460 52.9430 53.1391 53.9306 54.1718 54.7034 55.9140 66.2895 66.7350 67.8203 68.1685 68.8620 69.4072 69.8495 73.0547 73.1994 73.5881 74.0933 74.2882 74.9811 75.1827 685.6909 689.5454 691.1255 691.8764 692.8228 694.5206 696.1823 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 -0.918642 0.463815 0.440929 0.440384 -0.859456 0.418902 -0.872009 0.426757 0.455407 0.438406 -0.878619 0.445436 -0.888335 0.459298 0.426879 -0.872096 0.448432 0.417591 -0.871875 0.440520 0.438275 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 8.9186 0.5362 0.5591 0.5596 8.8595 0.5811 8.8720 0.5732 0.5446 0.5616 8.8786 0.5546 8.8883 0.5407 0.5731 8.8721 0.5516 0.5824 8.8719 0.5595 0.5617 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 -0.9186 0.4638 0.4409 0.4404 -0.8595 0.4189 -0.8720 0.4268 0.4554 0.4384 -0.8786 0.4454 -0.8883 0.4593 0.4269 -0.8721 0.4484 0.4176 -0.8719 0.4405 0.4383 1.6548 0.8129 0.8249 0.8125 1.6630 0.8053 1.6584 0.8003 0.8063 0.8333 1.6756 0.8238 1.6589 0.8154 0.8002 1.6542 0.8247 0.8067 1.6732 0.8189 0.8163 1.6548 0.8129 0.8249 0.8125 1.6630 0.8053 1.6584 0.8003 0.8063 0.8333 1.6756 0.8238 1.6589 0.8154 0.8002 1.6542 0.8247 0.8067 1.6732 0.8189 0.8163 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6573 0.7016 0.1430 0.1526 0.1158 0.7440 0.8057 0.7048 0.1260 0.7990 0.6813 0.6979 0.1888 0.6251 0.7966 0.6641 0.8058 0.1584 0.7317 0.7422 0 1 0 2 0 9 1 15 2 12 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007765244 -533.914505450314 0.63199 -0.07888 0.55311 -1.05614 0.17288 -0.88326 0.10642 0.03633 0.14275 1.05189 2.67368 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:-.3347,-1.3366,.2871;-.7248,-1.6812,-.5477;.5511,-1.0225,.0339;.206,1.8992,1.3182;-.0513,-.6795,2.9706;.518,-1.3071,3.4184;-1.3977,1.2717,.1003;-2.3306,1.3427,.3089;-.304,-1.1026,2.1332;-1.1608,.3326,.2301;1.0333,1.5842,1.7066;.7446,.8741,2.311;1.9157,.2085,-.3772;1.6999,.7966,.3946;2.8659,.0851,-.3765;-1.2022,-1.7068,-2.2313;-.829,-.8293,-2.4728;-.7982,-2.3399,-2.8263;-.0599,.7511,-2.469;.7651,.6461,-1.9719;-.6316,1.224,-1.849; 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 395.4613808836 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 3.471e-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:-.3347,-1.3366,.2871;-.7248,-1.6812,-.5477;.5511,-1.0225,.0339;.206,1.8992,1.3182;-.0513,-.6795,2.9706;.518,-1.3071,3.4184;-1.3977,1.2717,.1003;-2.3306,1.3427,.3089;-.304,-1.1026,2.1332;-1.1608,.3326,.2301;1.0333,1.5842,1.7066;.7446,.8741,2.311;1.9157,.2085,-.3772;1.6999,.7966,.3946;2.8659,.0851,-.3765;-1.2022,-1.7068,-2.2313;-.829,-.8293,-2.4728;-.7982,-2.3399,-2.8263;-.0599,.7511,-2.469;.7651,.6461,-1.9719;-.6316,1.224,-1.849; -533.96771013 395.46138088 -929.42909101 -1523.94963455 594.52054354 -1064.70632290 530.73861277 2.00608416 34.999950543967 34.999950543967 69.999901087933 -35.071650529861 -3.123656917331 -38.195307447192 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 -530.4067 -530.3928 -530.2146 -530.1389 -530.0215 -529.9681 -529.9405 -30.6626 -30.3434 -30.2621 -30.2136 -29.9290 -29.7918 -29.5851 -16.6164 -16.3446 -16.3391 -16.0324 -15.6932 -15.6835 -15.6423 -13.4455 -12.5949 -12.4898 -12.4755 -12.0828 -11.8416 -11.3042 -10.3227 -10.2595 -10.1375 -10.0556 -9.8634 -9.7433 -9.6375 2.5388 3.8395 3.9249 4.0369 5.6661 5.7910 5.8876 7.3861 7.9250 8.1786 8.3463 8.5419 9.1181 9.3827 21.7897 22.5656 23.0767 23.5772 23.7574 24.0701 24.8657 25.0486 25.3191 25.5245 25.9864 26.6062 26.6686 27.3874 27.4366 27.9693 28.4212 28.9196 29.0275 29.7363 30.3873 30.4664 31.0902 31.4758 32.4370 32.7148 33.0101 33.4562 33.7842 34.9003 35.2006 36.0123 36.8656 37.9399 38.3820 45.2001 47.1966 48.1386 48.2374 48.3513 48.4139 48.5201 48.5311 48.6476 48.6904 48.7672 48.8830 48.9932 49.0719 49.0916 49.2347 49.3227 49.4569 49.6401 50.4447 51.6837 52.0488 52.9409 53.1368 53.9234 54.1751 54.7023 55.9154 66.2773 66.7269 67.8186 68.1479 68.8537 69.3967 69.8376 73.0508 73.1885 73.5935 74.0878 74.2730 74.9440 75.1600 685.6911 689.5424 691.1186 691.8746 692.8065 694.4985 696.1722 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 -0.918619 0.463779 0.440968 0.440388 -0.859371 0.418758 -0.871960 0.426481 0.455390 0.438462 -0.879110 0.445644 -0.887979 0.459311 0.426757 -0.872009 0.448685 0.417420 -0.872047 0.440674 0.438379 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 8.9186 0.5362 0.5590 0.5596 8.8594 0.5812 8.8720 0.5735 0.5446 0.5615 8.8791 0.5544 8.8880 0.5407 0.5732 8.8720 0.5513 0.5826 8.8720 0.5593 0.5616 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 -0.9186 0.4638 0.4410 0.4404 -0.8594 0.4188 -0.8720 0.4265 0.4554 0.4385 -0.8791 0.4456 -0.8880 0.4593 0.4268 -0.8720 0.4487 0.4174 -0.8720 0.4407 0.4384 1.6549 0.8128 0.8248 0.8125 1.6631 0.8055 1.6583 0.8006 0.8063 0.8332 1.6748 0.8237 1.6595 0.8154 0.8003 1.6542 0.8244 0.8068 1.6729 0.8187 0.8162 1.6549 0.8128 0.8248 0.8125 1.6631 0.8055 1.6583 0.8006 0.8063 0.8332 1.6748 0.8237 1.6595 0.8154 0.8003 1.6542 0.8244 0.8068 1.6729 0.8187 0.8162 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6573 0.7015 0.1428 0.1525 0.1158 0.7439 0.8058 0.7046 0.1260 0.7992 0.6814 0.6976 0.1883 0.6257 0.7967 0.6641 0.8059 0.1581 0.7316 0.7423 0 1 0 2 0 9 1 15 2 12 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007762888 -533.914505800442 0.63696 -0.07931 0.55764 -1.05504 0.17190 -0.88314 0.10792 0.03431 0.14222 1.05410 2.67931 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:-.3348,-1.3355,.2872;-.7254,-1.6792,-.5476;.5503,-1.0199,.0335;.2066,1.8996,1.3189;-.0511,-.68,2.9699;.5183,-1.308,3.4164;-1.3977,1.2731,.1018;-2.3309,1.344,.3087;-.3034,-1.1019,2.1316;-1.1619,.3333,.2276;1.0338,1.5844,1.7073;.7454,.8723,2.3096;1.9157,.2088,-.3771;1.6997,.7958,.3954;2.8656,.0835,-.3751;-1.2016,-1.708,-2.2313;-.8282,-.8302,-2.4718;-.7952,-2.3409,-2.8247;-.0611,.7518,-2.4692;.7638,.645,-1.9723;-.6331,1.2221,-1.8474; 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 395.4687198438 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 3.470e-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:-.3348,-1.3355,.2872;-.7254,-1.6792,-.5476;.5503,-1.0199,.0335;.2066,1.8996,1.3189;-.0511,-.68,2.9699;.5183,-1.308,3.4164;-1.3977,1.2731,.1018;-2.3309,1.344,.3087;-.3034,-1.1019,2.1316;-1.1619,.3333,.2276;1.0338,1.5844,1.7073;.7454,.8723,2.3096;1.9157,.2088,-.3771;1.6997,.7958,.3954;2.8656,.0835,-.3751;-1.2016,-1.708,-2.2313;-.8282,-.8302,-2.4718;-.7952,-2.3409,-2.8247;-.0611,.7518,-2.4692;.7638,.645,-1.9723;-.6331,1.2221,-1.8474; -533.96772965 395.46871984 -929.43644950 -1523.95395076 594.51750127 -1064.70781881 530.74008916 2.00608140 34.999948786076 34.999948786076 69.999897572152 -35.071779436981 -3.123679605589 -38.195459042570 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 -530.4106 -530.3995 -530.2144 -530.1453 -530.0288 -529.9675 -529.9463 -30.6678 -30.3488 -30.2640 -30.2203 -29.9345 -29.7944 -29.5903 -16.6215 -16.3506 -16.3426 -16.0380 -15.6976 -15.6857 -15.6462 -13.4493 -12.5966 -12.4939 -12.4814 -12.0860 -11.8453 -11.3098 -10.3256 -10.2634 -10.1407 -10.0584 -9.8696 -9.7457 -9.6442 2.5350 3.8407 3.9214 4.0329 5.6637 5.7928 5.8870 7.3813 7.9276 8.1805 8.3456 8.5392 9.1166 9.3803 21.7913 22.5622 23.0730 23.5738 23.7559 24.0753 24.8656 25.0432 25.3182 25.5230 25.9861 26.6084 26.6677 27.3818 27.4365 27.9631 28.4207 28.9165 29.0257 29.7343 30.3818 30.4652 31.0872 31.4727 32.4439 32.7182 33.0108 33.4543 33.7829 34.9017 35.1957 36.0238 36.8710 37.9411 38.3981 45.1962 47.1898 48.1364 48.2306 48.3474 48.4124 48.5171 48.5277 48.6431 48.6877 48.7591 48.8820 48.9918 49.0703 49.0902 49.2300 49.3204 49.4560 49.6353 50.4454 51.6796 52.0434 52.9394 53.1358 53.9261 54.1734 54.6989 55.9144 66.2773 66.7441 67.8260 68.1574 68.8538 69.3965 69.8368 73.0413 73.1885 73.6027 74.0950 74.2723 74.9425 75.1609 685.6867 689.5421 691.1262 691.8841 692.8098 694.5066 696.1804 -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 -0.918723 0.463780 0.440905 0.440489 -0.859381 0.418741 -0.871888 0.426600 0.455441 0.438331 -0.879079 0.445564 -0.888031 0.459243 0.426854 -0.871931 0.448483 0.417555 -0.871872 0.440651 0.438268 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 8.9187 0.5362 0.5591 0.5595 8.8594 0.5813 8.8719 0.5734 0.5446 0.5617 8.8791 0.5544 8.8880 0.5408 0.5731 8.8719 0.5515 0.5824 8.8719 0.5593 0.5617 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 -0.9187 0.4638 0.4409 0.4405 -0.8594 0.4187 -0.8719 0.4266 0.4554 0.4383 -0.8791 0.4456 -0.8880 0.4592 0.4269 -0.8719 0.4485 0.4176 -0.8719 0.4407 0.4383 1.6548 0.8129 0.8249 0.8124 1.6632 0.8055 1.6584 0.8005 0.8063 0.8333 1.6750 0.8238 1.6594 0.8155 0.8002 1.6544 0.8246 0.8067 1.6731 0.8187 0.8164 1.6548 0.8129 0.8249 0.8124 1.6632 0.8055 1.6584 0.8005 0.8063 0.8333 1.6750 0.8238 1.6594 0.8155 0.8002 1.6544 0.8246 0.8067 1.6731 0.8187 0.8164 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6572 0.7013 0.1429 0.1526 0.1162 0.7440 0.8058 0.7044 0.1263 0.7992 0.6814 0.6975 0.1885 0.6255 0.7966 0.6641 0.8058 0.1583 0.7318 0.7422 0 1 0 2 0 9 1 15 2 12 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007765062 -533.914508641739 0.63672 -0.07968 0.55705 -1.06021 0.17275 -0.88747 0.10419 0.03416 0.13835 1.05690 2.68643 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:-.3348,-1.3355,.2872;-.7254,-1.6792,-.5476;.5503,-1.0199,.0335;.2066,1.8996,1.3189;-.0511,-.68,2.9699;.5183,-1.308,3.4164;-1.3977,1.2731,.1018;-2.3309,1.344,.3087;-.3034,-1.1019,2.1316;-1.1619,.3333,.2276;1.0338,1.5844,1.7073;.7454,.8723,2.3096;1.9157,.2088,-.3771;1.6997,.7958,.3954;2.8656,.0835,-.3751;-1.2016,-1.708,-2.2313;-.8282,-.8302,-2.4718;-.7952,-2.3409,-2.8247;-.0611,.7518,-2.4692;.7638,.645,-1.9723;-.6331,1.2221,-1.8474; 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 395.4687198438 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 3.470e-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 0.017 sec Total time needed 0.023 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:-.3348,-1.3355,.2872;-.7254,-1.6792,-.5476;.5503,-1.0199,.0335;.2066,1.8996,1.3189;-.0511,-.68,2.9699;.5183,-1.308,3.4164;-1.3977,1.2731,.1018;-2.3309,1.344,.3087;-.3034,-1.1019,2.1316;-1.1619,.3333,.2276;1.0338,1.5844,1.7073;.7454,.8723,2.3096;1.9157,.2088,-.3771;1.6997,.7958,.3954;2.8656,.0835,-.3751;-1.2016,-1.708,-2.2313;-.8282,-.8302,-2.4718;-.7952,-2.3409,-2.8247;-.0611,.7518,-2.4692;.7638,.645,-1.9723;-.6331,1.2221,-1.8474; -533.96773205 395.46871984 -929.43645189 -1523.95430324 594.51785135 -1064.70799008 530.74025803 2.00608108 34.999948785284 34.999948785284 69.999897570569 -35.071784124786 -3.123679883749 -38.195464008535 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 -530.4116 -530.4008 -530.2150 -530.1462 -530.0298 -529.9666 -529.9451 -30.6682 -30.3492 -30.2643 -30.2207 -29.9347 -29.7943 -29.5905 -16.6219 -16.3511 -16.3430 -16.0384 -15.6980 -15.6857 -15.6462 -13.4497 -12.5967 -12.4943 -12.4817 -12.0862 -11.8454 -11.3099 -10.3261 -10.2639 -10.1410 -10.0588 -9.8700 -9.7456 -9.6441 2.5348 3.8406 3.9212 4.0328 5.6635 5.7928 5.8867 7.3810 7.9274 8.1802 8.3453 8.5389 9.1163 9.3800 21.7911 22.5620 23.0728 23.5736 23.7557 24.0751 24.8655 25.0431 25.3182 25.5227 25.9859 26.6082 26.6675 27.3817 27.4364 27.9628 28.4205 28.9162 29.0254 29.7341 30.3815 30.4652 31.0869 31.4724 32.4437 32.7179 33.0103 33.4540 33.7826 34.9015 35.1953 36.0238 36.8707 37.9409 38.3979 45.1959 47.1896 48.1363 48.2303 48.3471 48.4121 48.5168 48.5274 48.6428 48.6875 48.7587 48.8819 48.9917 49.0700 49.0901 49.2297 49.3202 49.4560 49.6350 50.4451 51.6793 52.0432 52.9391 53.1354 53.9259 54.1732 54.6986 55.9140 66.2773 66.7441 67.8259 68.1570 68.8534 69.3961 69.8364 73.0410 73.1883 73.6027 74.0950 74.2719 74.9422 75.1605 685.6863 689.5420 691.1255 691.8834 692.8096 694.5066 696.1799 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 -0.918729 0.463784 0.440908 0.440485 -0.859390 0.418745 -0.871903 0.426609 0.455445 0.438334 -0.879063 0.445558 -0.888045 0.459244 0.426862 -0.871943 0.448483 0.417563 -0.871851 0.440644 0.438261 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 8.9187 0.5362 0.5591 0.5595 8.8594 0.5813 8.8719 0.5734 0.5446 0.5617 8.8791 0.5544 8.8880 0.5408 0.5731 8.8719 0.5515 0.5824 8.8719 0.5594 0.5617 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 -0.9187 0.4638 0.4409 0.4405 -0.8594 0.4187 -0.8719 0.4266 0.4554 0.4383 -0.8791 0.4456 -0.8880 0.4592 0.4269 -0.8719 0.4485 0.4176 -0.8719 0.4406 0.4383 1.6548 0.8128 0.8249 0.8124 1.6632 0.8055 1.6584 0.8005 0.8063 0.8333 1.6750 0.8238 1.6594 0.8155 0.8002 1.6544 0.8246 0.8067 1.6731 0.8187 0.8164 1.6548 0.8128 0.8249 0.8124 1.6632 0.8055 1.6584 0.8005 0.8063 0.8333 1.6750 0.8238 1.6594 0.8155 0.8002 1.6544 0.8246 0.8067 1.6731 0.8187 0.8164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6572 0.7013 0.1429 0.1526 0.1162 0.7440 0.8058 0.7044 0.1263 0.7991 0.6814 0.6975 0.1885 0.6255 0.7966 0.6641 0.8058 0.1583 0.7318 0.7422 0 1 0 2 0 9 1 15 2 12 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007765062 -533.914511035745 0.63672 -0.07966 0.55706 -1.06021 0.17278 -0.88743 0.10419 0.03415 0.13834 1.05688 2.68637