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:-.5538,.1147,-1.983;-.6131,-.0108,-2.9296;-.1452,-.6971,-1.615;2.3027,.4275,-.0629;-1.101,-1.1721,1.5461;-1.8599,-.9032,.9975;-2.7746,.2849,-.1908;-2.1371,.2855,-.9222;-.4805,-1.5742,.9221;-2.5714,1.0849,.304;2.7615,-.4548,-.0026;3.5235,-.3973,-.5804;.6957,-1.893,-.6584;1.5534,-1.4524,-.4029;.9001,-2.8058,-.8774;1.3205,1.7226,-.2835;.7298,1.7249,.5026;.7387,1.4801,-1.0149;-.4141,1.4012,1.7674;-.5936,.4287,1.793;-.1756,1.6532,2.6621; 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 394.7099738916 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 3.057e-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:-.5538,.1147,-1.983;-.6131,-.0108,-2.9296;-.1452,-.6971,-1.615;2.3027,.4275,-.0629;-1.101,-1.1721,1.5461;-1.8599,-.9032,.9975;-2.7746,.2849,-.1908;-2.1371,.2855,-.9222;-.4805,-1.5742,.9221;-2.5714,1.0849,.304;2.7615,-.4548,-.0026;3.5235,-.3973,-.5804;.6957,-1.893,-.6584;1.5534,-1.4524,-.4029;.9001,-2.8058,-.8774;1.3205,1.7226,-.2835;.7298,1.7249,.5026;.7387,1.4801,-1.0149;-.4141,1.4012,1.7674;-.5936,.4287,1.793;-.1756,1.6532,2.6621; -533.96630639 394.70997389 -928.67628028 -1522.59656323 593.92028295 -1064.73198005 530.76567366 2.00603022 35.000022678805 35.000022678805 70.000045357611 -35.077344946394 -3.124707157224 -38.202052103618 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 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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 -530.7011 -530.6444 -530.1392 -529.9546 -529.7688 -529.7222 -529.6430 -30.8796 -30.4936 -30.1863 -30.0731 -29.7806 -29.5080 -29.3828 -16.9688 -16.5569 -16.0105 -16.0092 -15.6441 -15.5871 -15.4243 -13.5344 -12.8366 -12.6538 -12.0379 -11.8952 -11.7193 -11.1028 -10.5804 -10.4188 -10.0472 -9.8754 -9.7101 -9.5276 -9.3407 2.4449 3.6366 3.8951 4.2241 5.0793 5.9544 6.0469 7.5188 7.9484 8.4936 8.7789 8.9932 9.6219 10.0100 21.9867 22.5691 23.1012 23.5637 23.7533 24.0710 24.9556 25.0248 25.2653 25.5408 25.9137 26.5024 26.9309 27.1634 27.3295 28.0234 28.3061 28.7091 28.8395 29.4983 29.8807 30.5239 31.2377 31.6098 32.1233 32.5967 32.7784 33.3787 33.9366 34.4604 35.4070 36.1370 37.1373 37.7352 38.2673 46.6024 47.4302 47.9946 48.1244 48.2308 48.2612 48.3838 48.5474 48.6187 48.7897 48.8834 48.9821 49.0715 49.1129 49.2131 49.3370 49.6261 49.7695 49.8475 50.1894 51.3239 52.0216 52.7074 53.4712 53.7834 54.1834 54.7848 54.9539 66.8872 68.2071 68.2856 69.1694 69.6217 69.9966 70.2549 73.2613 73.6157 74.2190 74.6272 74.8439 75.7301 76.5801 686.8245 688.8368 691.2455 692.5955 694.3365 695.6145 696.2360 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 -0.873284 0.426473 0.458362 0.461309 -0.883185 0.439749 -0.860518 0.439122 0.436349 0.422542 -0.878482 0.418475 -0.886870 0.468812 0.430017 -0.894055 0.457705 0.430756 -0.886429 0.450366 0.422787 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 8.8733 0.5735 0.5416 0.5387 8.8832 0.5603 8.8605 0.5609 0.5637 0.5775 8.8785 0.5815 8.8869 0.5312 0.5700 8.8941 0.5423 0.5692 8.8864 0.5496 0.5772 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 -0.8733 0.4265 0.4584 0.4613 -0.8832 0.4397 -0.8605 0.4391 0.4363 0.4225 -0.8785 0.4185 -0.8869 0.4688 0.4300 -0.8941 0.4577 0.4308 -0.8864 0.4504 0.4228 1.6693 0.8000 0.8112 0.8140 1.6639 0.8254 1.6631 0.8234 0.8231 0.8116 1.6527 0.8056 1.6682 0.8049 0.7977 1.6558 0.8143 0.8227 1.6417 0.8255 0.8029 1.6693 0.8000 0.8112 0.8140 1.6639 0.8254 1.6631 0.8234 0.8231 0.8116 1.6527 0.8056 1.6682 0.8049 0.7977 1.6558 0.8143 0.8227 1.6417 0.8255 0.8029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7979 0.6636 0.1037 0.1405 0.6212 0.1929 0.7071 0.7320 0.1820 0.1209 0.7194 0.7913 0.8044 0.1938 0.6076 0.7939 0.6680 0.7490 0.1477 0.6397 0.8013 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007501693 -533.915582551051 1.08477 -0.07813 1.00665 -0.63506 0.00852 -0.62654 -1.34374 0.08619 -1.25755 1.72839 4.39321 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:-.5558,.1136,-1.9811;-.6209,-.0094,-2.9289;-.1344,-.694,-1.6189;2.3026,.4274,-.061;-1.1039,-1.1683,1.5466;-1.8621,-.9045,.9946;-2.7758,.285,-.1921;-2.1341,.2859,-.9198;-.4815,-1.5723,.9251;-2.5752,1.0839,.3033;2.7618,-.4553,-.0018;3.5241,-.396,-.5795;.696,-1.8965,-.6557;1.5539,-1.4495,-.4094;.8999,-2.8064,-.8781;1.3203,1.7223,-.285;.7337,1.7233,.5037;.7365,1.4722,-1.0124;-.4155,1.4036,1.7693;-.585,.4293,1.7887;-.1788,1.6533,2.6636; 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 394.6599963274 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 3.060e-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 0.009 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:-.5558,.1136,-1.9811;-.6209,-.0094,-2.9289;-.1344,-.694,-1.6189;2.3026,.4274,-.061;-1.1039,-1.1683,1.5466;-1.8621,-.9045,.9946;-2.7758,.285,-.1921;-2.1341,.2859,-.9198;-.4815,-1.5723,.9251;-2.5752,1.0839,.3033;2.7618,-.4553,-.0018;3.5241,-.396,-.5795;.696,-1.8965,-.6557;1.5539,-1.4495,-.4094;.8999,-2.8064,-.8781;1.3203,1.7223,-.285;.7337,1.7233,.5037;.7365,1.4722,-1.0124;-.4155,1.4036,1.7693;-.585,.4293,1.7887;-.1788,1.6533,2.6636; -533.96632560 394.65999633 -928.62632193 -1522.48336960 593.85704768 -1064.73592255 530.76959695 2.00602282 35.000018579180 35.000018579180 70.000037158361 -35.077813738990 -3.124731901090 -38.202545640080 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 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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 -530.6964 -530.6660 -530.1571 -529.9434 -529.7555 -529.7375 -529.6424 -30.8876 -30.5040 -30.1949 -30.0781 -29.7821 -29.5168 -29.3858 -16.9913 -16.5631 -16.0205 -16.0104 -15.6517 -15.5890 -15.4219 -13.5317 -12.8389 -12.6665 -12.0424 -11.8905 -11.7218 -11.1109 -10.5791 -10.4355 -10.0630 -9.8762 -9.7041 -9.5410 -9.3349 2.4394 3.6437 3.8897 4.2220 5.0928 5.9480 6.0543 7.5211 7.9436 8.4909 8.7748 8.9871 9.6124 9.9889 22.0066 22.5635 23.0989 23.5616 23.7519 24.0754 24.9492 25.0217 25.2586 25.5368 25.9300 26.4971 26.9213 27.1651 27.3483 28.0288 28.3166 28.7054 28.8417 29.5136 29.8628 30.5373 31.2322 31.6151 32.1199 32.5887 32.7451 33.3756 33.9486 34.4589 35.4042 36.1514 37.1146 37.7411 38.2748 46.5895 47.4290 47.9823 48.1134 48.2365 48.2549 48.3718 48.5354 48.6144 48.7776 48.8720 48.9855 49.0571 49.1149 49.2079 49.3316 49.6323 49.7646 49.8503 50.1941 51.3181 52.0113 52.7222 53.4571 53.7736 54.1837 54.7816 54.9663 66.9158 68.2221 68.2660 69.1458 69.6142 70.0361 70.2778 73.2262 73.6239 74.2555 74.6553 74.8206 75.6752 76.5186 686.8025 688.8460 691.2557 692.6095 694.3359 695.6200 696.2250 -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 -0.872935 0.426780 0.458047 0.460936 -0.882994 0.439869 -0.860749 0.439172 0.436298 0.422603 -0.878132 0.418624 -0.887102 0.468329 0.430362 -0.893816 0.457434 0.430691 -0.886378 0.450111 0.422849 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 8.8729 0.5732 0.5420 0.5391 8.8830 0.5601 8.8607 0.5608 0.5637 0.5774 8.8781 0.5814 8.8871 0.5317 0.5696 8.8938 0.5426 0.5693 8.8864 0.5499 0.5772 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 -0.8729 0.4268 0.4580 0.4609 -0.8830 0.4399 -0.8607 0.4392 0.4363 0.4226 -0.8781 0.4186 -0.8871 0.4683 0.4304 -0.8938 0.4574 0.4307 -0.8864 0.4501 0.4228 1.6699 0.7998 0.8115 0.8143 1.6643 0.8254 1.6629 0.8233 0.8229 0.8114 1.6534 0.8055 1.6678 0.8054 0.7974 1.6561 0.8147 0.8230 1.6417 0.8257 0.8028 1.6699 0.7998 0.8115 0.8143 1.6643 0.8254 1.6629 0.8233 0.8229 0.8114 1.6534 0.8055 1.6678 0.8054 0.7974 1.6561 0.8147 0.8230 1.6417 0.8257 0.8028 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7977 0.6635 0.1038 0.1410 0.6212 0.1932 0.7071 0.7324 0.1820 0.1210 0.7192 0.7914 0.8043 0.1944 0.6074 0.7936 0.6682 0.7485 0.1478 0.6399 0.8013 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007502764 -533.915608106835 1.10226 -0.08075 1.02150 -0.63726 0.00846 -0.62880 -1.35638 0.08751 -1.26887 1.74611 4.43826 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:-.5488,.1186,-1.979;-.6307,-.0071,-2.9264;-.1396,-.6957,-1.619;2.3045,.4271,-.0613;-1.1021,-1.1662,1.5455;-1.861,-.9002,.9954;-2.776,.2836,-.1966;-2.127,.2862,-.9179;-.4828,-1.5709,.9212;-2.5804,1.0806,.3023;2.7635,-.4562,-.0027;3.5252,-.3962,-.5814;.7008,-1.8985,-.6608;1.5546,-1.4509,-.4002;.9028,-2.8072,-.8819;1.3202,1.7189,-.288;.7366,1.7252,.5021;.7332,1.4649,-1.0117;-.4106,1.4038,1.772;-.5939,.4323,1.7929;-.1826,1.6553,2.6668; 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 394.6720291188 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 3.059e-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 0.011 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:-.5488,.1186,-1.979;-.6307,-.0071,-2.9264;-.1396,-.6957,-1.619;2.3045,.4271,-.0613;-1.1021,-1.1662,1.5455;-1.861,-.9002,.9954;-2.776,.2836,-.1966;-2.127,.2862,-.9179;-.4828,-1.5709,.9212;-2.5804,1.0806,.3023;2.7635,-.4562,-.0027;3.5252,-.3962,-.5814;.7008,-1.8985,-.6608;1.5546,-1.4509,-.4002;.9028,-2.8072,-.8819;1.3202,1.7189,-.288;.7366,1.7252,.5021;.7332,1.4649,-1.0117;-.4106,1.4038,1.772;-.5939,.4323,1.7929;-.1826,1.6553,2.6668; -533.96634588 394.67202912 -928.63837500 -1522.50495030 593.86657531 -1064.73898531 530.77263943 2.00601709 35.000023770040 35.000023770040 70.000047540079 -35.078480058668 -3.124804275450 -38.203284334118 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 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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 -530.6825 -530.6745 -530.1429 -529.9294 -529.7729 -529.7218 -529.6595 -30.8824 -30.5046 -30.1872 -30.0771 -29.7966 -29.5163 -29.3911 -16.9978 -16.5712 -16.0224 -16.0052 -15.6523 -15.6021 -15.4246 -13.5298 -12.8356 -12.6629 -12.0302 -11.8964 -11.7374 -11.1042 -10.5821 -10.4360 -10.0451 -9.8703 -9.7182 -9.5277 -9.3523 2.4429 3.6514 3.8883 4.2357 5.0821 5.9788 6.0479 7.5078 7.9516 8.5154 8.7591 8.9936 9.6271 10.0044 22.0216 22.5651 23.0901 23.5605 23.7661 24.0678 24.9449 25.0245 25.2590 25.5510 25.9100 26.4951 26.9269 27.1509 27.3471 28.0266 28.3575 28.7082 28.8298 29.4898 29.8856 30.5381 31.2322 31.6146 32.1162 32.5907 32.7578 33.3852 33.9436 34.4540 35.4069 36.1755 37.1323 37.7435 38.2985 46.5881 47.4270 48.0036 48.1025 48.2298 48.2708 48.3586 48.5415 48.6247 48.7957 48.8702 48.9778 49.0644 49.1153 49.2065 49.3226 49.6354 49.7692 49.8383 50.2032 51.3104 52.0425 52.7692 53.4570 53.7606 54.1936 54.7869 54.9767 66.9451 68.1816 68.2752 69.1350 69.6033 70.1172 70.3178 73.2221 73.5731 74.2474 74.6779 74.8525 75.7490 76.5406 686.8118 688.8587 691.2472 692.6267 694.3190 695.6254 696.2315 -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 -0.872515 0.427187 0.458547 0.461163 -0.882698 0.439547 -0.860533 0.438745 0.436032 0.422494 -0.878477 0.418664 -0.888069 0.469035 0.430471 -0.894438 0.457558 0.431497 -0.887298 0.450226 0.422863 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 8.8725 0.5728 0.5415 0.5388 8.8827 0.5605 8.8605 0.5613 0.5640 0.5775 8.8785 0.5813 8.8881 0.5310 0.5695 8.8944 0.5424 0.5685 8.8873 0.5498 0.5771 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 -0.8725 0.4272 0.4585 0.4612 -0.8827 0.4395 -0.8605 0.4387 0.4360 0.4225 -0.8785 0.4187 -0.8881 0.4690 0.4305 -0.8944 0.4576 0.4315 -0.8873 0.4502 0.4229 1.6715 0.7995 0.8110 0.8140 1.6643 0.8256 1.6630 0.8240 0.8232 0.8114 1.6530 0.8055 1.6665 0.8048 0.7973 1.6559 0.8145 0.8225 1.6400 0.8257 0.8028 1.6715 0.7995 0.8110 0.8140 1.6643 0.8256 1.6630 0.8240 0.8232 0.8114 1.6530 0.8055 1.6665 0.8048 0.7973 1.6559 0.8145 0.8225 1.6400 0.8257 0.8028 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7973 0.6634 0.1048 0.1406 0.6210 0.1932 0.7070 0.7326 0.1818 0.1213 0.7188 0.7917 0.8042 0.1941 0.6069 0.7934 0.6693 0.7471 0.1466 0.6400 0.8013 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007502735 -533.915612694022 1.05291 -0.07167 0.98125 -0.63650 0.00816 -0.62834 -1.33185 0.07851 -1.25333 1.71129 4.34975 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:-.5504,.1174,-1.9782;-.6308,-.0062,-2.9254;-.1393,-.6966,-1.6195;2.3046,.4267,-.0621;-1.1021,-1.166,1.5455;-1.8611,-.9008,.995;-2.7753,.2827,-.1962;-2.1272,.2868,-.9183;-.4826,-1.5712,.9219;-2.5823,1.0817,.3015;2.7634,-.4564,-.0015;3.5254,-.3974,-.5797;.7014,-1.8977,-.6596;1.5576,-1.4513,-.4057;.9014,-2.8076,-.8817;1.3204,1.7183,-.2874;.7352,1.7266,.5015;.7343,1.4659,-1.0124;-.4116,1.4042,1.7725;-.592,.4321,1.7933;-.1832,1.6562,2.6677; 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 394.6858479642 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 3.059e-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:-.5504,.1174,-1.9782;-.6308,-.0062,-2.9254;-.1393,-.6966,-1.6195;2.3046,.4267,-.0621;-1.1021,-1.166,1.5455;-1.8611,-.9008,.995;-2.7753,.2827,-.1962;-2.1272,.2868,-.9183;-.4826,-1.5712,.9219;-2.5823,1.0817,.3015;2.7634,-.4564,-.0015;3.5254,-.3974,-.5797;.7014,-1.8977,-.6596;1.5576,-1.4513,-.4057;.9014,-2.8076,-.8817;1.3204,1.7183,-.2874;.7352,1.7266,.5015;.7343,1.4659,-1.0124;-.4116,1.4042,1.7725;-.592,.4321,1.7933;-.1832,1.6562,2.6677; -533.96636053 394.68584796 -928.65220849 -1522.54227595 593.89006746 -1064.73837564 530.77201512 2.00601830 35.000022661309 35.000022661309 70.000045322617 -35.078347620162 -3.124802980215 -38.203150600377 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 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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 -530.6803 -530.6746 -530.1416 -529.9251 -529.7677 -529.7253 -529.6484 -30.8813 -30.5054 -30.1824 -30.0717 -29.7888 -29.5131 -29.3843 -16.9928 -16.5710 -16.0120 -16.0060 -15.6498 -15.5987 -15.4184 -13.5255 -12.8316 -12.6624 -12.0300 -11.8908 -11.7309 -11.0998 -10.5772 -10.4356 -10.0469 -9.8661 -9.7114 -9.5280 -9.3433 2.4458 3.6512 3.8917 4.2342 5.0822 5.9740 6.0517 7.5131 7.9523 8.5138 8.7679 8.9957 9.6304 10.0053 22.0113 22.5700 23.0896 23.5584 23.7671 24.0714 24.9460 25.0231 25.2570 25.5498 25.9107 26.4983 26.9244 27.1579 27.3421 28.0295 28.3472 28.7134 28.8363 29.5040 29.8892 30.5447 31.2362 31.6073 32.1188 32.5969 32.7434 33.3844 33.9459 34.4519 35.4073 36.1664 37.1281 37.7401 38.2874 46.5889 47.4327 48.0047 48.1029 48.2360 48.2705 48.3591 48.5452 48.6289 48.7950 48.8754 48.9824 49.0700 49.1208 49.2096 49.3251 49.6404 49.7701 49.8443 50.2064 51.3151 52.0459 52.7594 53.4625 53.7614 54.1956 54.7891 54.9762 66.9456 68.1961 68.2741 69.1398 69.6144 70.0948 70.3031 73.2136 73.5918 74.2475 74.6666 74.8452 75.7302 76.5714 686.8086 688.8605 691.2496 692.6280 694.3171 695.6268 696.2368 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 -0.872577 0.427132 0.458477 0.461237 -0.882879 0.439665 -0.860649 0.438915 0.436115 0.422452 -0.878115 0.418463 -0.887782 0.468814 0.430254 -0.894385 0.457648 0.431401 -0.887233 0.450340 0.422708 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 8.8726 0.5729 0.5415 0.5388 8.8829 0.5603 8.8606 0.5611 0.5639 0.5775 8.8781 0.5815 8.8878 0.5312 0.5697 8.8944 0.5424 0.5686 8.8872 0.5497 0.5773 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 -0.8726 0.4271 0.4585 0.4612 -0.8829 0.4397 -0.8606 0.4389 0.4361 0.4225 -0.8781 0.4185 -0.8878 0.4688 0.4303 -0.8944 0.4576 0.4314 -0.8872 0.4503 0.4227 1.6713 0.7995 0.8111 0.8139 1.6641 0.8255 1.6629 0.8238 0.8231 0.8114 1.6534 0.8056 1.6666 0.8050 0.7975 1.6558 0.8144 0.8226 1.6400 0.8256 0.8029 1.6713 0.7995 0.8111 0.8139 1.6641 0.8255 1.6629 0.8238 0.8231 0.8114 1.6534 0.8056 1.6666 0.8050 0.7975 1.6558 0.8144 0.8226 1.6400 0.8256 0.8029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7973 0.6633 0.1048 0.1408 0.6210 0.1931 0.7070 0.7327 0.1816 0.1212 0.7186 0.7918 0.8044 0.1945 0.6068 0.7936 0.6692 0.7473 0.1466 0.6400 0.8014 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007501200 -533.915625507165 1.05575 -0.07191 0.98384 -0.63252 0.00827 -0.62424 -1.34361 0.08064 -1.26297 1.71835 4.36770 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:-.5548,.1158,-1.9777;-.6334,-.0047,-2.9244;-.1354,-.6953,-1.6212;2.3036,.4249,-.0598;-1.1028,-1.1653,1.5454;-1.8599,-.9005,.9922;-2.7761,.2818,-.1968;-2.1266,.2859,-.9178;-.4798,-1.5687,.9243;-2.5857,1.0824,.3004;2.7636,-.4577,-.0016;3.5245,-.3971,-.5811;.7022,-1.8971,-.6617;1.5585,-1.4532,-.4043;.9012,-2.8086,-.8829;1.3214,1.7178,-.2869;.7372,1.7253,.5029;.7351,1.4649,-1.0116;-.4156,1.4066,1.7734;-.5864,.4326,1.7916;-.185,1.6578,2.669; 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 394.6160748991 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 3.059e-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:-.5548,.1158,-1.9777;-.6334,-.0047,-2.9244;-.1354,-.6953,-1.6212;2.3036,.4249,-.0598;-1.1028,-1.1653,1.5454;-1.8599,-.9005,.9922;-2.7761,.2818,-.1968;-2.1266,.2859,-.9178;-.4798,-1.5687,.9243;-2.5857,1.0824,.3004;2.7636,-.4577,-.0016;3.5245,-.3971,-.5811;.7022,-1.8971,-.6617;1.5585,-1.4532,-.4043;.9012,-2.8086,-.8829;1.3214,1.7178,-.2869;.7372,1.7253,.5029;.7351,1.4649,-1.0116;-.4156,1.4066,1.7734;-.5864,.4326,1.7916;-.185,1.6578,2.669; -533.96634063 394.61607490 -928.58241553 -1522.39933774 593.81692222 -1064.73424568 530.76790505 2.00602605 35.000020078784 35.000020078784 70.000040157568 -35.077774255941 -3.124742359878 -38.202516615818 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 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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 -530.6798 -530.6777 -530.1522 -529.9283 -529.7579 -529.7396 -529.6461 -30.8827 -30.5087 -30.1847 -30.0715 -29.7802 -29.5169 -29.3847 -16.9934 -16.5771 -16.0149 -16.0051 -15.6525 -15.5949 -15.4203 -13.5274 -12.8269 -12.6682 -12.0327 -11.8878 -11.7260 -11.1069 -10.5778 -10.4386 -10.0537 -9.8678 -9.7041 -9.5394 -9.3394 2.4421 3.6468 3.8916 4.2277 5.0825 5.9584 6.0455 7.5228 7.9506 8.4991 8.7761 8.9960 9.6173 9.9860 22.0169 22.5660 23.0873 23.5560 23.7609 24.0744 24.9417 25.0154 25.2580 25.5433 25.9178 26.4943 26.9123 27.1426 27.3408 28.0337 28.3290 28.7074 28.8296 29.5185 29.8724 30.5617 31.2338 31.6005 32.1138 32.5966 32.7521 33.3651 33.9469 34.4439 35.3912 36.1633 37.1242 37.7515 38.2804 46.5808 47.4318 48.0006 48.1051 48.2390 48.2701 48.3612 48.5374 48.6265 48.7865 48.8731 48.9873 49.0625 49.1210 49.2108 49.3242 49.6403 49.7681 49.8470 50.2021 51.3142 52.0290 52.7518 53.4538 53.7655 54.1929 54.7821 54.9813 66.9621 68.1988 68.2601 69.1493 69.6037 70.0381 70.2716 73.2103 73.6038 74.2710 74.6397 74.8429 75.6494 76.5585 686.7996 688.8493 691.2689 692.6336 694.3121 695.6217 696.2165 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 -0.872838 0.427285 0.458543 0.461123 -0.882774 0.439827 -0.860779 0.439175 0.435742 0.422410 -0.878328 0.418695 -0.887678 0.468815 0.430239 -0.893964 0.457343 0.431282 -0.886658 0.449959 0.422581 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 8.8728 0.5727 0.5415 0.5389 8.8828 0.5602 8.8608 0.5608 0.5643 0.5776 8.8783 0.5813 8.8877 0.5312 0.5698 8.8940 0.5427 0.5687 8.8867 0.5500 0.5774 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 -0.8728 0.4273 0.4585 0.4611 -0.8828 0.4398 -0.8608 0.4392 0.4357 0.4224 -0.8783 0.4187 -0.8877 0.4688 0.4302 -0.8940 0.4573 0.4313 -0.8867 0.4500 0.4226 1.6711 0.7994 0.8111 0.8141 1.6642 0.8255 1.6629 0.8236 0.8233 0.8114 1.6532 0.8055 1.6667 0.8048 0.7975 1.6562 0.8148 0.8227 1.6407 0.8259 0.8031 1.6711 0.7994 0.8111 0.8141 1.6642 0.8255 1.6629 0.8236 0.8233 0.8114 1.6532 0.8055 1.6667 0.8048 0.7975 1.6562 0.8148 0.8227 1.6407 0.8259 0.8031 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7972 0.6630 0.1051 0.1411 0.6210 0.1932 0.7066 0.7332 0.1816 0.1216 0.7181 0.7919 0.8042 0.1943 0.6069 0.7936 0.6693 0.7475 0.1468 0.6404 0.8015 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007500428 -533.915625058863 1.07536 -0.07475 1.00061 -0.63095 0.00916 -0.62179 -1.34087 0.07838 -1.26249 1.72677 4.38910 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:-.5533,.1166,-1.9768;-.6355,-.0048,-2.9236;-.1364,-.6958,-1.6204;2.3041,.4244,-.0602;-1.1017,-1.1646,1.5451;-1.8596,-.8993,.9931;-2.776,.281,-.1974;-2.1256,.2853,-.9177;-.4803,-1.5687,.9229;-2.5863,1.0812,.3;2.7642,-.4582,-.0008;3.5256,-.3977,-.5795;.7026,-1.8978,-.6618;1.5598,-1.4523,-.4096;.9012,-2.8087,-.8836;1.3215,1.7169,-.2871;.7376,1.7257,.5027;.7347,1.4637,-1.0112;-.4141,1.4072,1.7739;-.5911,.4345,1.7937;-.1855,1.6589,2.6695; 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 394.6316778694 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 3.059e-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 0.012 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:-.5533,.1166,-1.9768;-.6355,-.0048,-2.9236;-.1364,-.6958,-1.6204;2.3041,.4244,-.0602;-1.1017,-1.1646,1.5451;-1.8596,-.8993,.9931;-2.776,.281,-.1974;-2.1256,.2853,-.9177;-.4803,-1.5687,.9229;-2.5863,1.0812,.3;2.7642,-.4582,-.0008;3.5256,-.3977,-.5795;.7026,-1.8978,-.6618;1.5598,-1.4523,-.4096;.9012,-2.8087,-.8836;1.3215,1.7169,-.2871;.7376,1.7257,.5027;.7347,1.4637,-1.0112;-.4141,1.4072,1.7739;-.5911,.4345,1.7937;-.1855,1.6589,2.6695; -533.96636060 394.63167787 -928.59803847 -1522.43155721 593.83351874 -1064.73630002 530.76993942 2.00602223 35.000020941807 35.000020941807 70.000041883613 -35.078042947257 -3.124773375542 -38.202816322799 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 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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 -530.6829 -530.6769 -530.1500 -529.9250 -529.7629 -529.7346 -529.6447 -30.8832 -30.5089 -30.1835 -30.0711 -29.7845 -29.5159 -29.3841 -16.9958 -16.5757 -16.0115 -16.0074 -15.6525 -15.5990 -15.4178 -13.5264 -12.8283 -12.6666 -12.0329 -11.8876 -11.7287 -11.1036 -10.5762 -10.4393 -10.0535 -9.8651 -9.7074 -9.5360 -9.3408 2.4434 3.6488 3.8909 4.2307 5.0812 5.9649 6.0505 7.5193 7.9524 8.5079 8.7756 8.9943 9.6228 9.9927 22.0164 22.5698 23.0885 23.5553 23.7654 24.0717 24.9439 25.0184 25.2572 25.5465 25.9123 26.4944 26.9152 27.1524 27.3413 28.0338 28.3385 28.7101 28.8319 29.5133 29.8809 30.5596 31.2319 31.6045 32.1139 32.5972 32.7414 33.3736 33.9446 34.4457 35.3973 36.1664 37.1274 37.7520 38.2885 46.5834 47.4333 48.0015 48.1015 48.2382 48.2707 48.3576 48.5414 48.6282 48.7887 48.8740 48.9844 49.0661 49.1230 49.2090 49.3214 49.6428 49.7695 49.8464 50.2047 51.3110 52.0428 52.7585 53.4563 53.7601 54.1964 54.7879 54.9824 66.9713 68.1986 68.2672 69.1450 69.6125 70.0676 70.2847 73.2133 73.6104 74.2612 74.6472 74.8435 75.6830 76.5611 686.7991 688.8575 691.2668 692.6420 694.3148 695.6245 696.2290 -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 -0.872711 0.427319 0.458548 0.461159 -0.882894 0.439701 -0.860755 0.439116 0.435938 0.422374 -0.878040 0.418563 -0.887728 0.468652 0.430263 -0.894125 0.457500 0.431384 -0.886977 0.450112 0.422599 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 8.8727 0.5727 0.5415 0.5388 8.8829 0.5603 8.8608 0.5609 0.5641 0.5776 8.8780 0.5814 8.8877 0.5313 0.5697 8.8941 0.5425 0.5686 8.8870 0.5499 0.5774 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 -0.8727 0.4273 0.4585 0.4612 -0.8829 0.4397 -0.8608 0.4391 0.4359 0.4224 -0.8780 0.4186 -0.8877 0.4687 0.4303 -0.8941 0.4575 0.4314 -0.8870 0.4501 0.4226 1.6713 0.7993 0.8111 0.8140 1.6640 0.8256 1.6629 0.8237 0.8232 0.8114 1.6536 0.8055 1.6665 0.8051 0.7975 1.6561 0.8146 0.8226 1.6402 0.8258 0.8030 1.6713 0.7993 0.8111 0.8140 1.6640 0.8256 1.6629 0.8237 0.8232 0.8114 1.6536 0.8055 1.6665 0.8051 0.7975 1.6561 0.8146 0.8226 1.6402 0.8258 0.8030 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7972 0.6629 0.1053 0.1411 0.6210 0.1932 0.7066 0.7331 0.1815 0.1216 0.7180 0.7920 0.8043 0.1947 0.6067 0.7936 0.6694 0.7473 0.1465 0.6403 0.8015 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007500155 -533.915630890370 1.06258 -0.07214 0.99044 -0.62910 0.00868 -0.62042 -1.34359 0.07851 -1.26508 1.72230 4.37774 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:-.5525,.1173,-1.9761;-.6364,-.0042,-2.923;-.1388,-.6967,-1.62;2.3052,.424,-.0612;-1.1012,-1.1634,1.5446;-1.8601,-.9003,.993;-2.775,.2797,-.1971;-2.1254,.2849,-.9181;-.4803,-1.5687,.9226;-2.5872,1.0811,.2988;2.7647,-.4588,-.0009;3.5263,-.399,-.5795;.7032,-1.8977,-.6639;1.5596,-1.4529,-.4073;.9018,-2.8084,-.8848;1.3214,1.7158,-.286;.7361,1.727,.5026;.7349,1.4642,-1.011;-.4146,1.4084,1.7745;-.5901,.4355,1.7939;-.1857,1.6597,2.6699; 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 394.6568769430 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 3.059e-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:-.5525,.1173,-1.9761;-.6364,-.0042,-2.923;-.1388,-.6967,-1.62;2.3052,.424,-.0612;-1.1012,-1.1634,1.5446;-1.8601,-.9003,.993;-2.775,.2797,-.1971;-2.1254,.2849,-.9181;-.4803,-1.5687,.9226;-2.5872,1.0811,.2988;2.7647,-.4588,-.0009;3.5263,-.399,-.5795;.7032,-1.8977,-.6639;1.5596,-1.4529,-.4073;.9018,-2.8084,-.8848;1.3214,1.7158,-.286;.7361,1.727,.5026;.7349,1.4642,-1.011;-.4146,1.4084,1.7745;-.5901,.4355,1.7939;-.1857,1.6597,2.6699; -533.96636234 394.65687694 -928.62323928 -1522.48760123 593.86436195 -1064.73766777 530.77130543 2.00601965 35.000020130248 35.000020130248 70.000040260497 -35.078281112765 -3.124804146884 -38.203085259649 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 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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 -530.6806 -530.6734 -530.1452 -529.9216 -529.7625 -529.7296 -529.6434 -30.8810 -30.5058 -30.1810 -30.0688 -29.7850 -29.5133 -29.3821 -16.9933 -16.5739 -16.0077 -16.0053 -15.6508 -15.5982 -15.4160 -13.5260 -12.8251 -12.6640 -12.0303 -11.8874 -11.7286 -11.1002 -10.5762 -10.4353 -10.0482 -9.8634 -9.7079 -9.5317 -9.3381 2.4469 3.6520 3.8934 4.2341 5.0824 5.9687 6.0486 7.5212 7.9568 8.5109 8.7755 8.9992 9.6247 9.9967 22.0141 22.5709 23.0843 23.5576 23.7681 24.0716 24.9446 25.0209 25.2537 25.5480 25.9168 26.4943 26.9214 27.1497 27.3402 28.0354 28.3435 28.7121 28.8346 29.5160 29.8905 30.5637 31.2403 31.6041 32.1154 32.5992 32.7462 33.3757 33.9502 34.4458 35.4014 36.1632 37.1243 37.7378 38.2808 46.5834 47.4346 48.0067 48.1039 48.2375 48.2750 48.3591 48.5442 48.6303 48.7931 48.8763 48.9847 49.0691 49.1239 49.2112 49.3220 49.6428 49.7687 49.8451 50.2084 51.3157 52.0458 52.7587 53.4592 53.7617 54.1980 54.7860 54.9735 66.9600 68.1997 68.2734 69.1504 69.6144 70.0772 70.2979 73.2100 73.5988 74.2668 74.6562 74.8479 75.6877 76.5706 686.8041 688.8564 691.2636 692.6414 694.3118 695.6198 696.2286 -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 -0.872704 0.427231 0.458715 0.461283 -0.882890 0.439868 -0.860850 0.439067 0.435757 0.422443 -0.878101 0.418520 -0.887875 0.468785 0.430242 -0.894275 0.457515 0.431483 -0.886991 0.450215 0.422560 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 8.8727 0.5728 0.5413 0.5387 8.8829 0.5601 8.8608 0.5609 0.5642 0.5776 8.8781 0.5815 8.8879 0.5312 0.5698 8.8943 0.5425 0.5685 8.8870 0.5498 0.5774 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 -0.8727 0.4272 0.4587 0.4613 -0.8829 0.4399 -0.8608 0.4391 0.4358 0.4224 -0.8781 0.4185 -0.8879 0.4688 0.4302 -0.8943 0.4575 0.4315 -0.8870 0.4502 0.4226 1.6714 0.7994 0.8109 0.8138 1.6639 0.8254 1.6628 0.8238 0.8233 0.8113 1.6535 0.8056 1.6663 0.8049 0.7975 1.6559 0.8146 0.8225 1.6402 0.8256 0.8031 1.6714 0.7994 0.8109 0.8138 1.6639 0.8254 1.6628 0.8238 0.8233 0.8113 1.6535 0.8056 1.6663 0.8049 0.7975 1.6559 0.8146 0.8225 1.6402 0.8256 0.8031 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7972 0.6628 0.1054 0.1410 0.6211 0.1930 0.7065 0.7333 0.1813 0.1215 0.7179 0.7920 0.8043 0.1945 0.6067 0.7936 0.6695 0.7472 0.1465 0.6405 0.8015 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007499788 -533.915631472261 1.05555 -0.07128 0.98427 -0.62939 0.00897 -0.62042 -1.34376 0.07884 -1.26492 1.71864 4.36844 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:-.5525,.1173,-1.9761;-.6364,-.0042,-2.923;-.1388,-.6967,-1.62;2.3052,.424,-.0612;-1.1012,-1.1634,1.5446;-1.8601,-.9003,.993;-2.775,.2797,-.1971;-2.1254,.2849,-.9181;-.4803,-1.5687,.9226;-2.5872,1.0811,.2988;2.7647,-.4588,-.0009;3.5263,-.399,-.5795;.7032,-1.8977,-.6639;1.5596,-1.4529,-.4073;.9018,-2.8084,-.8848;1.3214,1.7158,-.286;.7361,1.727,.5026;.7349,1.4642,-1.011;-.4146,1.4084,1.7745;-.5901,.4355,1.7939;-.1857,1.6597,2.6699; 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 394.6568769430 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 3.059e-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 0.011 sec Total time needed 0.016 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:-.5525,.1173,-1.9761;-.6364,-.0042,-2.923;-.1388,-.6967,-1.62;2.3052,.424,-.0612;-1.1012,-1.1634,1.5446;-1.8601,-.9003,.993;-2.775,.2797,-.1971;-2.1254,.2849,-.9181;-.4803,-1.5687,.9226;-2.5872,1.0811,.2988;2.7647,-.4588,-.0009;3.5263,-.399,-.5795;.7032,-1.8977,-.6639;1.5596,-1.4529,-.4073;.9018,-2.8084,-.8848;1.3214,1.7158,-.286;.7361,1.727,.5026;.7349,1.4642,-1.011;-.4146,1.4084,1.7745;-.5901,.4355,1.7939;-.1857,1.6597,2.6699; -533.96637122 394.65687694 -928.62324817 -1522.48797287 593.86472471 -1064.73822466 530.77185344 2.00601863 35.000020129453 35.000020129453 70.000040258906 -35.078297155986 -3.124804656268 -38.203101812254 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 -530.6790 -530.6750 -530.1444 -529.9229 -529.7646 -529.7311 -529.6437 -30.8809 -30.5055 -30.1812 -30.0688 -29.7854 -29.5135 -29.3823 -16.9933 -16.5736 -16.0075 -16.0055 -15.6512 -15.5986 -15.4160 -13.5259 -12.8253 -12.6637 -12.0305 -11.8876 -11.7288 -11.1004 -10.5764 -10.4350 -10.0480 -9.8637 -9.7082 -9.5321 -9.3384 2.4469 3.6519 3.8935 4.2341 5.0823 5.9688 6.0485 7.5213 7.9569 8.5109 8.7755 8.9993 9.6248 9.9968 22.0142 22.5709 23.0843 23.5576 23.7682 24.0717 24.9446 25.0210 25.2536 25.5480 25.9167 26.4942 26.9214 27.1496 27.3402 28.0353 28.3435 28.7120 28.8345 29.5158 29.8905 30.5637 31.2402 31.6039 32.1153 32.5993 32.7463 33.3755 33.9500 34.4457 35.4014 36.1632 37.1242 37.7377 38.2807 46.5834 47.4345 48.0066 48.1044 48.2375 48.2748 48.3593 48.5441 48.6303 48.7932 48.8762 48.9847 49.0690 49.1237 49.2109 49.3217 49.6428 49.7686 49.8451 50.2082 51.3157 52.0457 52.7587 53.4592 53.7618 54.1978 54.7861 54.9733 66.9598 68.1996 68.2733 69.1505 69.6146 70.0770 70.2978 73.2102 73.5988 74.2666 74.6561 74.8480 75.6876 76.5707 686.8040 688.8557 691.2627 692.6416 694.3109 695.6193 696.2281 -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 -0.872680 0.427220 0.458712 0.461284 -0.882890 0.439874 -0.860878 0.439076 0.435758 0.422456 -0.878089 0.418514 -0.887901 0.468793 0.430251 -0.894297 0.457524 0.431491 -0.887009 0.450224 0.422567 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 8.8727 0.5728 0.5413 0.5387 8.8829 0.5601 8.8609 0.5609 0.5642 0.5775 8.8781 0.5815 8.8879 0.5312 0.5697 8.8943 0.5425 0.5685 8.8870 0.5498 0.5774 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 -0.8727 0.4272 0.4587 0.4613 -0.8829 0.4399 -0.8609 0.4391 0.4358 0.4225 -0.8781 0.4185 -0.8879 0.4688 0.4303 -0.8943 0.4575 0.4315 -0.8870 0.4502 0.4226 1.6715 0.7994 0.8109 0.8138 1.6639 0.8254 1.6627 0.8238 0.8233 0.8113 1.6535 0.8056 1.6663 0.8049 0.7975 1.6559 0.8146 0.8225 1.6401 0.8256 0.8031 1.6715 0.7994 0.8109 0.8138 1.6639 0.8254 1.6627 0.8238 0.8233 0.8113 1.6535 0.8056 1.6663 0.8049 0.7975 1.6559 0.8146 0.8225 1.6401 0.8256 0.8031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7972 0.6628 0.1055 0.1410 0.6211 0.1930 0.7065 0.7333 0.1813 0.1215 0.7179 0.7920 0.8043 0.1945 0.6067 0.7936 0.6695 0.7472 0.1465 0.6404 0.8015 0 1 0 2 0 7 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007499788 -533.915640354436 1.05555 -0.07122 0.98433 -0.62939 0.00898 -0.62041 -1.34376 0.07885 -1.26490 1.71866 4.36849