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:.7328,2.0164,-1.6918;1.2182,1.9303,-.8413;1.1689,1.3794,-2.2638;-1.234,1.4988,2.2528;-1.5538,.9212,-.771;-.7975,1.3824,-1.2072;-1.285,-1.8395,1.8704;-2.214,-1.9516,2.0817;-1.4634,-.0055,-1.0271;-1.1033,-.8799,1.9908;-.837,.8029,1.7261;-1.1655,.9229,.7856;-.7227,-1.9558,-.7251;-1.0351,-2.7634,-1.1357;-.9354,-2.0173,.2398;1.853,-1.0272,-1.0323;2.4652,-1.7584,-.9438;.959,-1.4109,-.9554;1.8976,1.2339,.6496;2.0275,.3716,.22;1.1177,1.1166,1.2088; 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 393.3907877432 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 3.121e-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 0.007 sec Total time needed 0.013 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:.7328,2.0164,-1.6918;1.2182,1.9303,-.8413;1.1689,1.3794,-2.2638;-1.234,1.4988,2.2528;-1.5538,.9212,-.771;-.7975,1.3824,-1.2072;-1.285,-1.8395,1.8704;-2.214,-1.9516,2.0817;-1.4634,-.0055,-1.0271;-1.1033,-.8799,1.9908;-.837,.8029,1.7261;-1.1655,.9229,.7856;-.7227,-1.9558,-.7251;-1.0351,-2.7634,-1.1357;-.9354,-2.0173,.2398;1.853,-1.0272,-1.0323;2.4652,-1.7584,-.9438;.959,-1.4109,-.9554;1.8976,1.2339,.6496;2.0275,.3716,.22;1.1177,1.1166,1.2088; -533.96572797 393.39078774 -927.35651571 -1519.92407383 592.56755812 -1064.73615759 530.77042963 2.00602011 34.999963751528 34.999963751528 69.999927503056 -35.077332892645 -3.124789586981 -38.202122479626 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 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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 -530.7171 -530.5116 -530.4421 -530.1205 -529.8102 -529.6489 -529.4134 -30.9053 -30.5269 -30.2941 -30.0780 -29.8529 -29.5489 -29.2084 -16.8972 -16.5385 -16.2147 -16.1862 -15.7349 -15.4173 -15.3050 -13.4447 -12.9845 -12.4681 -12.1888 -11.9490 -11.7296 -11.1984 -10.5842 -10.3719 -10.1747 -9.9451 -9.7554 -9.4760 -9.1516 2.4350 3.5751 3.7741 4.3120 4.8132 6.0321 6.0995 7.5494 7.9208 8.5901 8.8985 9.0113 9.5288 9.9305 22.0331 22.5492 23.1528 23.3721 23.7840 24.1990 24.4520 24.8736 25.2651 25.7333 25.9457 26.2239 26.8377 27.0299 27.4967 27.7116 28.4961 28.6844 28.9935 29.6485 30.0580 30.9995 31.3921 31.6378 32.0396 32.3077 33.0209 33.5660 33.8212 33.9108 35.3289 35.6451 36.8743 38.3059 38.7741 46.2363 46.9859 47.9280 48.1046 48.2336 48.3250 48.3576 48.4605 48.5964 48.6732 48.8018 48.9066 48.9146 49.0449 49.1738 49.2150 49.5098 49.7418 49.9581 50.3188 51.0476 52.5351 52.8116 53.3061 53.6550 54.0992 54.8501 55.2327 67.2589 68.0864 68.2948 69.0024 69.4529 69.8529 70.2961 73.4195 73.7921 74.4333 74.6980 75.2117 75.2929 76.3753 686.6042 688.4970 691.9528 692.9159 694.6265 694.9004 696.4485 -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 -0.865940 0.447943 0.420347 0.429117 -0.893712 0.456091 -0.864855 0.419757 0.431804 0.462865 -0.889043 0.461097 -0.882828 0.427531 0.462473 -0.874998 0.417443 0.451197 -0.881767 0.436009 0.429468 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 8.8659 0.5521 0.5797 0.5709 8.8937 0.5439 8.8649 0.5802 0.5682 0.5371 8.8890 0.5389 8.8828 0.5725 0.5375 8.8750 0.5826 0.5488 8.8818 0.5640 0.5705 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 -0.8659 0.4479 0.4203 0.4291 -0.8937 0.4561 -0.8649 0.4198 0.4318 0.4629 -0.8890 0.4611 -0.8828 0.4275 0.4625 -0.8750 0.4174 0.4512 -0.8818 0.4360 0.4295 1.6724 0.8260 0.8093 0.7982 1.6567 0.8200 1.6712 0.8045 0.8217 0.8079 1.6656 0.8145 1.6644 0.7992 0.8112 1.6420 0.8065 0.8178 1.6568 0.8279 0.8277 1.6724 0.8260 0.8093 0.7982 1.6567 0.8200 1.6712 0.8045 0.8217 0.8079 1.6656 0.8145 1.6644 0.7992 0.8112 1.6420 0.8065 0.8178 1.6568 0.8279 0.8277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6689 0.7981 0.1679 0.1586 0.7948 0.6524 0.7467 0.2108 0.8038 0.6590 0.1767 0.1486 0.5976 0.7963 0.6319 0.1289 0.8060 0.6854 0.1127 0.7142 0.7422 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007474380 -533.914977042239 -0.96669 -0.00437 -0.97106 -2.07163 0.17757 -1.89406 0.29418 0.02059 0.31477 2.15163 5.46901 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:.7324,2.0178,-1.6921;1.218,1.9315,-.8418;1.1676,1.3814,-2.2644;-1.2346,1.4969,2.2533;-1.5532,.923,-.7707;-.797,1.3808,-1.2103;-1.2839,-1.8402,1.8711;-2.2123,-1.9511,2.0825;-1.4666,-.0045,-1.0257;-1.1003,-.8813,1.9943;-.8371,.8021,1.7257;-1.1674,.9222,.7858;-.7195,-1.9578,-.7243;-1.0364,-2.7615,-1.1388;-.9471,-2.0163,.2373;1.8568,-1.0299,-1.0309;2.4673,-1.762,-.9412;.9619,-1.4116,-.9559;1.8991,1.2351,.6496;2.028,.3727,.2204;1.1179,1.1197,1.207; 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 393.2634305753 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 3.122e-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 0.012 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:.7324,2.0178,-1.6921;1.218,1.9315,-.8418;1.1676,1.3814,-2.2644;-1.2346,1.4969,2.2533;-1.5532,.923,-.7707;-.797,1.3808,-1.2103;-1.2839,-1.8402,1.8711;-2.2123,-1.9511,2.0825;-1.4666,-.0045,-1.0257;-1.1003,-.8813,1.9943;-.8371,.8021,1.7257;-1.1674,.9222,.7858;-.7195,-1.9578,-.7243;-1.0364,-2.7615,-1.1388;-.9471,-2.0163,.2373;1.8568,-1.0299,-1.0309;2.4673,-1.762,-.9412;.9619,-1.4116,-.9559;1.8991,1.2351,.6496;2.028,.3727,.2204;1.1179,1.1197,1.207; -533.96564362 393.26343058 -927.22907420 -1519.66820808 592.43913388 -1064.73945876 530.77381514 2.00601354 34.999961640750 34.999961640750 69.999923281500 -35.077745442984 -3.124754498520 -38.202499941504 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 -530.7128 -530.5109 -530.4435 -530.1093 -529.8169 -529.6559 -529.4096 -30.9048 -30.5262 -30.2970 -30.0726 -29.8593 -29.5531 -29.2125 -16.8908 -16.5376 -16.2165 -16.1870 -15.7403 -15.4193 -15.3115 -13.4417 -12.9880 -12.4689 -12.1774 -11.9519 -11.7318 -11.1970 -10.5759 -10.3801 -10.1750 -9.9374 -9.7624 -9.4801 -9.1536 2.4367 3.5787 3.7762 4.3155 4.8125 6.0181 6.1006 7.5553 7.9172 8.5854 8.8982 9.0066 9.5279 9.9292 22.0285 22.5488 23.1574 23.3805 23.7858 24.2028 24.4478 24.8708 25.2620 25.7363 25.9499 26.2276 26.8400 27.0384 27.4879 27.7105 28.4963 28.6801 28.9857 29.6380 30.0559 30.9739 31.3781 31.6363 32.0495 32.3152 33.0185 33.5571 33.8025 33.9251 35.3227 35.6555 36.8607 38.3085 38.7834 46.2416 46.9808 47.9298 48.1088 48.2344 48.3215 48.3623 48.4652 48.5947 48.6712 48.8049 48.9054 48.9200 49.0439 49.1735 49.2175 49.5084 49.7339 49.9579 50.3154 51.0378 52.5320 52.7958 53.3015 53.6515 54.0982 54.8512 55.2324 67.2659 68.0924 68.2963 69.0097 69.4464 69.8557 70.3132 73.3820 73.7831 74.4338 74.6882 75.2555 75.2962 76.3973 686.6005 688.4920 691.9573 692.9008 694.6340 694.8925 696.4384 -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 -0.865802 0.447912 0.420407 0.428998 -0.893459 0.456139 -0.864360 0.419596 0.431342 0.462871 -0.889091 0.461172 -0.882937 0.427364 0.462185 -0.875121 0.417495 0.451423 -0.881664 0.436086 0.429446 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 8.8658 0.5521 0.5796 0.5710 8.8935 0.5439 8.8644 0.5804 0.5687 0.5371 8.8891 0.5388 8.8829 0.5726 0.5378 8.8751 0.5825 0.5486 8.8817 0.5639 0.5706 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 -0.8658 0.4479 0.4204 0.4290 -0.8935 0.4561 -0.8644 0.4196 0.4313 0.4629 -0.8891 0.4612 -0.8829 0.4274 0.4622 -0.8751 0.4175 0.4514 -0.8817 0.4361 0.4294 1.6725 0.8261 0.8091 0.7982 1.6567 0.8200 1.6719 0.8045 0.8220 0.8079 1.6655 0.8144 1.6637 0.7992 0.8115 1.6418 0.8065 0.8175 1.6570 0.8278 0.8277 1.6725 0.8261 0.8091 0.7982 1.6567 0.8200 1.6719 0.8045 0.8220 0.8079 1.6655 0.8144 1.6637 0.7992 0.8115 1.6418 0.8065 0.8175 1.6570 0.8278 0.8277 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6689 0.7981 0.1681 0.1586 0.7949 0.6522 0.7472 0.2106 0.8039 0.6593 0.1771 0.1484 0.5977 0.7964 0.6319 0.1283 0.8060 0.6857 0.1125 0.7143 0.7423 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007467695 -533.914981523101 -0.99049 0.00077 -0.98972 -2.06720 0.17857 -1.88863 0.28771 0.02191 0.30962 2.15461 5.47657 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:.7315,2.0176,-1.6927;1.2177,1.9321,-.8427;1.1671,1.382,-2.2655;-1.2352,1.4962,2.2536;-1.5538,.9227,-.7704;-.7979,1.3824,-1.2089;-1.2856,-1.8411,1.8704;-2.214,-1.9506,2.0818;-1.4652,-.0044,-1.026;-1.1001,-.8827,1.9944;-.8379,.8013,1.726;-1.1663,.9229,.7855;-.723,-1.9552,-.7255;-1.0377,-2.7605,-1.1383;-.9396,-2.0174,.2384;1.8569,-1.0313,-1.0313;2.4676,-1.763,-.9393;.9622,-1.4127,-.954;1.8991,1.2357,.6487;2.0291,.3731,.2203;1.1183,1.1198,1.2064; 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 393.2404425014 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 3.121e-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:.7315,2.0176,-1.6927;1.2177,1.9321,-.8427;1.1671,1.382,-2.2655;-1.2352,1.4962,2.2536;-1.5538,.9227,-.7704;-.7979,1.3824,-1.2089;-1.2856,-1.8411,1.8704;-2.214,-1.9506,2.0818;-1.4652,-.0044,-1.026;-1.1001,-.8827,1.9944;-.8379,.8013,1.726;-1.1663,.9229,.7855;-.723,-1.9552,-.7255;-1.0377,-2.7605,-1.1383;-.9396,-2.0174,.2384;1.8569,-1.0313,-1.0313;2.4676,-1.763,-.9393;.9622,-1.4127,-.954;1.8991,1.2357,.6487;2.0291,.3731,.2203;1.1183,1.1198,1.2064; -533.96564486 393.24044250 -927.20608736 -1519.62285077 592.41676341 -1064.74071754 530.77507268 2.00601116 34.999962883293 34.999962883293 69.999925766586 -35.077899874585 -3.124745947718 -38.202645822303 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 -530.7128 -530.5093 -530.4388 -530.1144 -529.8096 -529.6596 -529.4166 -30.9040 -30.5240 -30.2952 -30.0765 -29.8587 -29.5524 -29.2165 -16.8937 -16.5345 -16.2156 -16.1859 -15.7377 -15.4228 -15.3147 -13.4436 -12.9814 -12.4682 -12.1845 -11.9507 -11.7293 -11.2008 -10.5809 -10.3738 -10.1709 -9.9421 -9.7573 -9.4811 -9.1576 2.4378 3.5791 3.7763 4.3176 4.8115 6.0313 6.0944 7.5487 7.9160 8.5863 8.8903 9.0043 9.5242 9.9328 22.0348 22.5513 23.1529 23.3816 23.7919 24.2036 24.4493 24.8755 25.2612 25.7320 25.9486 26.2292 26.8460 27.0340 27.4977 27.7064 28.4983 28.6816 28.9911 29.6360 30.0506 30.9812 31.3802 31.6345 32.0410 32.3118 33.0124 33.5564 33.8023 33.9184 35.3241 35.6445 36.8672 38.3096 38.7719 46.2393 46.9780 47.9287 48.1071 48.2406 48.3238 48.3597 48.4634 48.5975 48.6738 48.8025 48.9051 48.9155 49.0406 49.1747 49.2138 49.5049 49.7328 49.9542 50.3166 51.0427 52.5319 52.8058 53.3092 53.6586 54.0972 54.8466 55.2328 67.2565 68.0797 68.2803 68.9986 69.4507 69.8573 70.3092 73.4025 73.7833 74.4221 74.6859 75.2090 75.2980 76.4012 686.6042 688.4873 691.9446 692.9005 694.6161 694.8781 696.4408 -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 -0.865944 0.447972 0.420506 0.428940 -0.893684 0.456131 -0.864836 0.419819 0.431728 0.462924 -0.889213 0.461141 -0.882780 0.427433 0.462392 -0.874899 0.417445 0.451073 -0.881516 0.435979 0.429389 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 8.8659 0.5520 0.5795 0.5711 8.8937 0.5439 8.8648 0.5802 0.5683 0.5371 8.8892 0.5389 8.8828 0.5726 0.5376 8.8749 0.5826 0.5489 8.8815 0.5640 0.5706 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 -0.8659 0.4480 0.4205 0.4289 -0.8937 0.4561 -0.8648 0.4198 0.4317 0.4629 -0.8892 0.4611 -0.8828 0.4274 0.4624 -0.8749 0.4174 0.4511 -0.8815 0.4360 0.4294 1.6723 0.8260 0.8090 0.7983 1.6567 0.8200 1.6713 0.8044 0.8217 0.8078 1.6652 0.8144 1.6643 0.7992 0.8112 1.6418 0.8065 0.8178 1.6570 0.8279 0.8277 1.6723 0.8260 0.8090 0.7983 1.6567 0.8200 1.6713 0.8044 0.8217 0.8078 1.6652 0.8144 1.6643 0.7992 0.8112 1.6418 0.8065 0.8178 1.6570 0.8279 0.8277 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6690 0.7981 0.1679 0.1584 0.7950 0.6524 0.7467 0.2108 0.8037 0.6594 0.1766 0.1483 0.5975 0.7964 0.6321 0.1284 0.8061 0.6859 0.1123 0.7146 0.7424 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007467107 -533.914990137042 -0.97268 -0.00203 -0.97472 -2.06626 0.17762 -1.88863 0.29557 0.01915 0.31472 2.14850 5.46106 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:.7308,2.0177,-1.6937;1.218,1.9321,-.8444;1.1664,1.3828,-2.2677;-1.2349,1.496,2.2538;-1.5544,.9227,-.7699;-.7986,1.3841,-1.2067;-1.2852,-1.8418,1.8711;-2.214,-1.9523,2.0819;-1.4639,-.0041,-1.026;-1.1021,-.8827,1.992;-.8364,.8019,1.7261;-1.1679,.9209,.7862;-.7236,-1.9542,-.7257;-1.0393,-2.7591,-1.1388;-.9392,-2.0168,.2384;1.8582,-1.0325,-1.0291;2.4679,-1.7651,-.9361;.9629,-1.4131,-.9551;1.8986,1.2371,.6476;2.0311,.3744,.2203;1.1189,1.1191,1.2067; 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 393.2014432131 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 3.121e-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 0.012 sec Total time needed 0.017 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:.7308,2.0177,-1.6937;1.218,1.9321,-.8444;1.1664,1.3828,-2.2677;-1.2349,1.496,2.2538;-1.5544,.9227,-.7699;-.7986,1.3841,-1.2067;-1.2852,-1.8418,1.8711;-2.214,-1.9523,2.0819;-1.4639,-.0041,-1.026;-1.1021,-.8827,1.992;-.8364,.8019,1.7261;-1.1679,.9209,.7862;-.7236,-1.9542,-.7257;-1.0393,-2.7591,-1.1388;-.9392,-2.0168,.2384;1.8582,-1.0325,-1.0291;2.4679,-1.7651,-.9361;.9629,-1.4131,-.9551;1.8986,1.2371,.6476;2.0311,.3744,.2203;1.1189,1.1191,1.2067; -533.96564240 393.20144321 -927.16708561 -1519.54600346 592.37891786 -1064.73866112 530.77301872 2.00601505 34.999963587836 34.999963587836 69.999927175672 -35.077632328960 -3.124705168834 -38.202337497794 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 -530.7147 -530.5117 -530.4393 -530.1140 -529.8096 -529.6583 -529.4138 -30.9042 -30.5238 -30.2950 -30.0756 -29.8568 -29.5510 -29.2140 -16.8949 -16.5343 -16.2129 -16.1835 -15.7383 -15.4216 -15.3120 -13.4415 -12.9809 -12.4697 -12.1838 -11.9517 -11.7292 -11.1984 -10.5815 -10.3730 -10.1736 -9.9410 -9.7556 -9.4809 -9.1551 2.4362 3.5775 3.7749 4.3143 4.8081 6.0317 6.0970 7.5474 7.9142 8.5889 8.8901 9.0038 9.5212 9.9344 22.0391 22.5507 23.1568 23.3829 23.7914 24.1995 24.4544 24.8779 25.2647 25.7312 25.9480 26.2309 26.8478 27.0337 27.4999 27.7066 28.4959 28.6844 28.9884 29.6377 30.0559 30.9798 31.3782 31.6312 32.0355 32.3105 33.0134 33.5532 33.8018 33.9169 35.3150 35.6427 36.8619 38.3074 38.7739 46.2386 46.9783 47.9278 48.1061 48.2361 48.3237 48.3601 48.4634 48.5960 48.6726 48.8041 48.9064 48.9142 49.0428 49.1698 49.2119 49.5067 49.7353 49.9520 50.3161 51.0500 52.5396 52.8129 53.3141 53.6653 54.1002 54.8490 55.2267 67.2543 68.0791 68.2803 68.9924 69.4536 69.8500 70.3038 73.4119 73.7833 74.4161 74.6957 75.2052 75.2942 76.3845 686.6015 688.4907 691.9424 692.9059 694.6126 694.8752 696.4468 -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 -0.865950 0.448100 0.420395 0.428952 -0.893745 0.456199 -0.864661 0.419726 0.431735 0.462732 -0.889088 0.461055 -0.882736 0.427449 0.462284 -0.874871 0.417412 0.451037 -0.881619 0.436030 0.429564 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 8.8659 0.5519 0.5796 0.5710 8.8937 0.5438 8.8647 0.5803 0.5683 0.5373 8.8891 0.5389 8.8827 0.5726 0.5377 8.8749 0.5826 0.5490 8.8816 0.5640 0.5704 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 -0.8659 0.4481 0.4204 0.4290 -0.8937 0.4562 -0.8647 0.4197 0.4317 0.4627 -0.8891 0.4611 -0.8827 0.4274 0.4623 -0.8749 0.4174 0.4510 -0.8816 0.4360 0.4296 1.6722 0.8258 0.8091 0.7983 1.6567 0.8199 1.6714 0.8045 0.8218 0.8080 1.6654 0.8145 1.6643 0.7992 0.8114 1.6417 0.8066 0.8178 1.6569 0.8278 0.8276 1.6722 0.8258 0.8091 0.7983 1.6567 0.8199 1.6714 0.8045 0.8218 0.8080 1.6654 0.8145 1.6643 0.7992 0.8114 1.6417 0.8066 0.8178 1.6569 0.8278 0.8276 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6689 0.7983 0.1678 0.1584 0.7950 0.6525 0.7466 0.2109 0.8038 0.6594 0.1766 0.1485 0.5975 0.7963 0.6322 0.1282 0.8061 0.6862 0.1121 0.7147 0.7422 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007465511 -533.914991437253 -0.97436 -0.00119 -0.97555 -2.06895 0.17849 -1.89046 0.29273 0.01965 0.31238 2.15014 5.46522 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:.7308,2.0177,-1.6937;1.218,1.9321,-.8444;1.1664,1.3828,-2.2677;-1.2349,1.496,2.2538;-1.5544,.9227,-.7699;-.7986,1.3841,-1.2067;-1.2852,-1.8418,1.8711;-2.214,-1.9523,2.0819;-1.4639,-.0041,-1.026;-1.1021,-.8827,1.992;-.8364,.8019,1.7261;-1.1679,.9209,.7862;-.7236,-1.9542,-.7257;-1.0393,-2.7591,-1.1388;-.9392,-2.0168,.2384;1.8582,-1.0325,-1.0291;2.4679,-1.7651,-.9361;.9629,-1.4131,-.9551;1.8986,1.2371,.6476;2.0311,.3744,.2203;1.1189,1.1191,1.2067; 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 393.2014432131 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 3.121e-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:.7308,2.0177,-1.6937;1.218,1.9321,-.8444;1.1664,1.3828,-2.2677;-1.2349,1.496,2.2538;-1.5544,.9227,-.7699;-.7986,1.3841,-1.2067;-1.2852,-1.8418,1.8711;-2.214,-1.9523,2.0819;-1.4639,-.0041,-1.026;-1.1021,-.8827,1.992;-.8364,.8019,1.7261;-1.1679,.9209,.7862;-.7236,-1.9542,-.7257;-1.0393,-2.7591,-1.1388;-.9392,-2.0168,.2384;1.8582,-1.0325,-1.0291;2.4679,-1.7651,-.9361;.9629,-1.4131,-.9551;1.8986,1.2371,.6476;2.0311,.3744,.2203;1.1189,1.1191,1.2067; -533.96563483 393.20144321 -927.16707804 -1519.54556467 592.37848662 -1064.73817873 530.77254390 2.00601593 34.999963587212 34.999963587212 69.999927174424 -35.077618494013 -3.124704637406 -38.202323131420 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 -530.7147 -530.5086 -530.4391 -530.1142 -529.8099 -529.6569 -529.4139 -30.9039 -30.5237 -30.2946 -30.0756 -29.8566 -29.5510 -29.2139 -16.8947 -16.5342 -16.2127 -16.1835 -15.7383 -15.4214 -15.3118 -13.4412 -12.9808 -12.4692 -12.1838 -11.9513 -11.7292 -11.1983 -10.5813 -10.3726 -10.1732 -9.9411 -9.7557 -9.4807 -9.1550 2.4363 3.5776 3.7750 4.3145 4.8082 6.0316 6.0971 7.5475 7.9143 8.5890 8.8902 9.0038 9.5213 9.9344 22.0391 22.5508 23.1570 23.3829 23.7915 24.1996 24.4545 24.8779 25.2647 25.7313 25.9481 26.2312 26.8479 27.0338 27.5000 27.7066 28.4959 28.6845 28.9884 29.6378 30.0560 30.9800 31.3786 31.6314 32.0357 32.3106 33.0135 33.5534 33.8020 33.9170 35.3151 35.6428 36.8619 38.3075 38.7740 46.2388 46.9784 47.9282 48.1062 48.2363 48.3240 48.3602 48.4634 48.5962 48.6727 48.8041 48.9066 48.9143 49.0428 49.1701 49.2120 49.5067 49.7355 49.9520 50.3161 51.0501 52.5396 52.8130 53.3143 53.6655 54.1003 54.8491 55.2267 67.2545 68.0794 68.2804 68.9925 69.4536 69.8500 70.3038 73.4122 73.7835 74.4162 74.6958 75.2053 75.2943 76.3845 686.6023 688.4910 691.9434 692.9061 694.6131 694.8758 696.4469 -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 -0.865930 0.448094 0.420386 0.428951 -0.893751 0.456201 -0.864618 0.419707 0.431736 0.462715 -0.889085 0.461053 -0.882737 0.427449 0.462279 -0.874873 0.417412 0.451038 -0.881622 0.436030 0.429566 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 8.8659 0.5519 0.5796 0.5710 8.8938 0.5438 8.8646 0.5803 0.5683 0.5373 8.8891 0.5389 8.8827 0.5726 0.5377 8.8749 0.5826 0.5490 8.8816 0.5640 0.5704 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 -0.8659 0.4481 0.4204 0.4290 -0.8938 0.4562 -0.8646 0.4197 0.4317 0.4627 -0.8891 0.4611 -0.8827 0.4274 0.4623 -0.8749 0.4174 0.4510 -0.8816 0.4360 0.4296 1.6723 0.8258 0.8091 0.7983 1.6567 0.8199 1.6715 0.8045 0.8218 0.8080 1.6654 0.8145 1.6643 0.7992 0.8114 1.6417 0.8066 0.8178 1.6569 0.8278 0.8276 1.6723 0.8258 0.8091 0.7983 1.6567 0.8199 1.6715 0.8045 0.8218 0.8080 1.6654 0.8145 1.6643 0.7992 0.8114 1.6417 0.8066 0.8178 1.6569 0.8278 0.8276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6689 0.7983 0.1678 0.1584 0.7950 0.6524 0.7466 0.2109 0.8038 0.6594 0.1766 0.1485 0.5975 0.7963 0.6322 0.1282 0.8061 0.6862 0.1121 0.7147 0.7422 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007465511 -533.914983872001 -0.97436 -0.00116 -0.97552 -2.06895 0.17849 -1.89045 0.29273 0.01967 0.31240 2.15013 5.46519