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:-1.0213,3.0781,-.6688;-.1145,2.712,-.7544;-1.2332,3.4589,-1.5213;.001,.9976,2.5246;-1.8815,.5888,.1069;-1.7917,1.5192,-.1857;.5556,-2.2175,1.9876;-.2748,-2.5749,2.3067;-1.4941,.0742,-.6191;.4475,-1.2398,2.003;.1391,.4256,1.7674;-.6857,.4926,1.2059;.9879,-2.7333,-.5848;1.9406,-2.7918,-.6748;.8218,-2.6173,.3832;-.086,-.6506,-1.7863;-.2834,-.8928,-2.6922;.322,-1.4516,-1.3649;1.296,1.6377,-.7917;.948,.8774,-1.2864;1.284,1.3343,.1247; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.2625020544 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 3.054e-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:-1.0213,3.0781,-.6688;-.1145,2.712,-.7544;-1.2332,3.4589,-1.5213;.001,.9976,2.5246;-1.8815,.5888,.1069;-1.7917,1.5192,-.1857;.5556,-2.2175,1.9876;-.2748,-2.5749,2.3067;-1.4941,.0742,-.6191;.4475,-1.2398,2.003;.1391,.4256,1.7674;-.6857,.4926,1.2059;.9879,-2.7333,-.5848;1.9406,-2.7918,-.6748;.8218,-2.6173,.3832;-.086,-.6506,-1.7863;-.2834,-.8928,-2.6922;.322,-1.4516,-1.3649;1.296,1.6377,-.7917;.948,.8774,-1.2864;1.284,1.3343,.1247; -533.96675207 386.26250205 -920.22925413 -1505.69190432 585.46265019 -1064.74624859 530.77949651 2.00600486 35.000044240808 35.000044240808 70.000088481615 -35.079466864823 -3.125232197724 -38.204699062547 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 -530.3788 -530.3612 -530.1947 -530.1905 -529.8374 -529.8351 -529.7669 -30.6603 -30.4141 -30.2803 -29.9844 -29.8336 -29.7190 -29.4474 -16.4744 -16.3505 -16.1662 -16.0918 -15.9432 -15.6249 -15.5066 -13.4062 -13.1281 -12.2961 -12.1639 -11.9495 -11.7706 -11.2155 -10.2692 -10.2097 -10.1057 -9.9709 -9.8093 -9.5941 -9.5236 2.6473 3.7654 3.8115 4.3302 4.6583 5.6995 6.2001 7.7104 7.8035 8.4039 8.9068 9.1850 9.7297 10.0280 21.9225 22.5818 22.8989 23.5737 23.8904 24.1057 24.6571 24.8312 25.2901 25.5426 25.9022 26.2195 26.7860 27.0765 27.5321 27.6801 28.2864 28.4966 29.1394 29.3040 30.0335 31.2040 31.5759 31.8278 32.2698 32.5707 32.8535 33.4237 33.6146 34.1542 34.7194 35.8407 36.7344 37.3606 38.3915 46.6488 47.4870 48.0497 48.1454 48.3531 48.4253 48.4857 48.5415 48.6329 48.6377 48.8100 48.8527 48.9288 49.0056 49.1114 49.3674 49.4231 49.4484 49.6204 50.2372 50.9818 52.3166 52.5299 53.4672 53.7281 54.1214 54.5713 55.0618 66.8732 68.1234 68.7283 69.0176 69.2708 69.7148 70.1075 73.8852 73.9459 74.5267 74.7027 75.3630 76.2304 76.8052 687.3307 688.0682 691.6163 693.0007 694.6011 695.4983 696.5266 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 -0.870049 0.444991 0.414329 0.427612 -0.891387 0.447968 -0.870735 0.421067 0.438428 0.462009 -0.888768 0.457313 -0.877343 0.421956 0.462646 -0.888364 0.425187 0.466153 -0.873678 0.440466 0.430202 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 8.8700 0.5550 0.5857 0.5724 8.8914 0.5520 8.8707 0.5789 0.5616 0.5380 8.8888 0.5427 8.8773 0.5780 0.5374 8.8884 0.5748 0.5338 8.8737 0.5595 0.5698 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 -0.8700 0.4450 0.4143 0.4276 -0.8914 0.4480 -0.8707 0.4211 0.4384 0.4620 -0.8888 0.4573 -0.8773 0.4220 0.4626 -0.8884 0.4252 0.4662 -0.8737 0.4405 0.4302 1.6492 0.8272 0.8091 0.7990 1.6651 0.8236 1.6644 0.8032 0.8225 0.8099 1.6589 0.8197 1.6571 0.8022 0.8118 1.6622 0.8006 0.8091 1.6664 0.8238 0.8208 1.6492 0.8272 0.8091 0.7990 1.6651 0.8236 1.6644 0.8032 0.8225 0.8099 1.6589 0.8197 1.6571 0.8022 0.8118 1.6622 0.8006 0.8091 1.6664 0.8238 0.8208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6707 0.8087 0.1399 0.1550 0.7966 0.6839 0.7241 0.2089 0.8027 0.6577 0.1720 0.1504 0.6063 0.8023 0.6405 0.1816 0.7983 0.6249 0.1061 0.7162 0.7555 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 -0.007228750 -533.916399230076 -0.07667 0.05048 -0.02619 -0.29948 -0.10162 -0.40110 -0.50878 0.12694 -0.38183 0.55440 1.40918 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:-1.0209,3.0791,-.6684;-.1142,2.713,-.7553;-1.2342,3.4596,-1.5212;.0003,.9966,2.5243;-1.8813,.589,.1063;-1.7916,1.5193,-.1866;.5563,-2.218,1.9886;-.2735,-2.5758,2.3086;-1.4939,.0741,-.6194;.4476,-1.2404,2.0035;.1382,.425,1.7669;-.6857,.4935,1.2045;.9879,-2.7335,-.5845;1.9403,-2.7938,-.6758;.8233,-2.6173,.3838;-.0839,-.65,-1.7872;-.284,-.8927,-2.6924;.3176,-1.4537,-1.3641;1.2965,1.6391,-.7908;.9493,.8791,-1.2867;1.2832,1.3349,.1254; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.2150161224 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 3.053e-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 0.016 sec Total time needed 0.022 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:-1.0209,3.0791,-.6684;-.1142,2.713,-.7553;-1.2342,3.4596,-1.5212;.0003,.9966,2.5243;-1.8813,.589,.1063;-1.7916,1.5193,-.1866;.5563,-2.218,1.9886;-.2735,-2.5758,2.3086;-1.4939,.0741,-.6194;.4476,-1.2404,2.0035;.1382,.425,1.7669;-.6857,.4935,1.2045;.9879,-2.7335,-.5845;1.9403,-2.7938,-.6758;.8233,-2.6173,.3838;-.0839,-.65,-1.7872;-.284,-.8927,-2.6924;.3176,-1.4537,-1.3641;1.2965,1.6391,-.7908;.9493,.8791,-1.2867;1.2832,1.3349,.1254; -533.96673331 386.21501612 -920.18174944 -1505.59866635 585.41691692 -1064.74530993 530.77857661 2.00600657 35.000043102475 35.000043102475 70.000086204950 -35.079345994114 -3.125204373734 -38.204550367848 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 -530.3787 -530.3585 -530.1929 -530.1886 -529.8386 -529.8364 -529.7703 -30.6587 -30.4125 -30.2794 -29.9827 -29.8331 -29.7188 -29.4483 -16.4732 -16.3489 -16.1666 -16.0911 -15.9408 -15.6228 -15.5092 -13.4056 -13.1269 -12.2952 -12.1640 -11.9476 -11.7707 -11.2149 -10.2706 -10.2082 -10.1025 -9.9698 -9.8099 -9.5963 -9.5237 2.6477 3.7662 3.8108 4.3283 4.6600 5.7005 6.1954 7.7102 7.8028 8.4008 8.9071 9.1816 9.7310 10.0274 21.9243 22.5839 22.9021 23.5747 23.8911 24.1034 24.6595 24.8315 25.2895 25.5432 25.9052 26.2186 26.7854 27.0738 27.5333 27.6810 28.2783 28.4961 29.1343 29.3078 30.0320 31.2022 31.5720 31.8256 32.2710 32.5771 32.8540 33.4211 33.6140 34.1559 34.7166 35.8383 36.7317 37.3593 38.3871 46.6436 47.4889 48.0502 48.1466 48.3559 48.4269 48.4866 48.5423 48.6355 48.6386 48.8085 48.8518 48.9309 49.0047 49.1117 49.3686 49.4217 49.4481 49.6209 50.2385 50.9789 52.3161 52.5313 53.4682 53.7308 54.1240 54.5720 55.0583 66.8640 68.1194 68.7250 69.0244 69.2657 69.7191 70.1177 73.8709 73.9447 74.5225 74.7011 75.3704 76.2497 76.7789 687.3287 688.0691 691.6129 692.9999 694.5981 695.4910 696.5302 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 -0.869972 0.444988 0.414249 0.427590 -0.891220 0.447939 -0.870747 0.421055 0.438269 0.462013 -0.888822 0.457360 -0.877520 0.422058 0.462648 -0.888439 0.425127 0.466283 -0.873650 0.440580 0.430209 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 8.8700 0.5550 0.5858 0.5724 8.8912 0.5521 8.8707 0.5789 0.5617 0.5380 8.8888 0.5426 8.8775 0.5779 0.5374 8.8884 0.5749 0.5337 8.8737 0.5594 0.5698 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 -0.8700 0.4450 0.4142 0.4276 -0.8912 0.4479 -0.8707 0.4211 0.4383 0.4620 -0.8888 0.4574 -0.8775 0.4221 0.4626 -0.8884 0.4251 0.4663 -0.8737 0.4406 0.4302 1.6493 0.8272 0.8091 0.7991 1.6652 0.8236 1.6643 0.8032 0.8227 0.8099 1.6588 0.8197 1.6568 0.8022 0.8118 1.6621 0.8007 0.8089 1.6665 0.8236 0.8208 1.6493 0.8272 0.8091 0.7991 1.6652 0.8236 1.6643 0.8032 0.8227 0.8099 1.6588 0.8197 1.6568 0.8022 0.8118 1.6621 0.8007 0.8089 1.6665 0.8236 0.8208 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6707 0.8088 0.1400 0.1550 0.7966 0.6839 0.7243 0.2090 0.8027 0.6577 0.1719 0.1504 0.6061 0.8023 0.6405 0.1813 0.7983 0.6250 0.1058 0.7163 0.7554 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 -0.007226825 -533.916397070388 -0.08421 0.05175 -0.03246 -0.30384 -0.10081 -0.40464 -0.51028 0.12718 -0.38311 0.55818 1.41877 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:-1.0211,3.08,-.6683;-.1141,2.7142,-.7551;-1.2344,3.4601,-1.5215;-.0004,.9959,2.5238;-1.8815,.5895,.106;-1.7916,1.5198,-.1867;.5573,-2.2182,1.9894;-.2719,-2.5765,2.3104;-1.4944,.0746,-.6198;.4479,-1.2407,2.0039;.1378,.4247,1.7663;-.6862,.4928,1.2037;.9868,-2.7341,-.5843;1.939,-2.7965,-.6763;.8232,-2.6177,.3841;-.0853,-.6506,-1.787;-.284,-.8934,-2.6925;.3213,-1.4522,-1.3648;1.2962,1.64,-.7907;.95,.8796,-1.2866;1.2828,1.3357,.1256; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.1811561334 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 3.055e-02 Time for diagonalization 0.009 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 0.015 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:-1.0211,3.08,-.6683;-.1141,2.7142,-.7551;-1.2344,3.4601,-1.5215;-.0004,.9959,2.5238;-1.8815,.5895,.106;-1.7916,1.5198,-.1867;.5573,-2.2182,1.9894;-.2719,-2.5765,2.3104;-1.4944,.0746,-.6198;.4479,-1.2407,2.0039;.1378,.4247,1.7663;-.6862,.4928,1.2037;.9868,-2.7341,-.5843;1.939,-2.7965,-.6763;.8232,-2.6177,.3841;-.0853,-.6506,-1.787;-.284,-.8934,-2.6925;.3213,-1.4522,-1.3648;1.2962,1.64,-.7907;.95,.8796,-1.2866;1.2828,1.3357,.1256; -533.96672524 386.18115613 -920.14788137 -1505.53255334 585.38467197 -1064.74479524 530.77807000 2.00600751 35.000043097639 35.000043097639 70.000086195279 -35.079271714583 -3.125185906348 -38.204457620930 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 -530.3764 -530.3564 -530.1927 -530.1903 -529.8394 -529.8371 -529.7686 -30.6577 -30.4109 -30.2787 -29.9817 -29.8334 -29.7188 -29.4472 -16.4715 -16.3475 -16.1677 -16.0911 -15.9391 -15.6218 -15.5090 -13.4038 -13.1256 -12.2945 -12.1628 -11.9484 -11.7698 -11.2147 -10.2669 -10.2071 -10.1039 -9.9711 -9.8098 -9.5953 -9.5232 2.6484 3.7670 3.8103 4.3280 4.6601 5.6977 6.1991 7.7057 7.8013 8.4018 8.9043 9.1824 9.7338 10.0262 21.9240 22.5855 22.9076 23.5748 23.8931 24.1057 24.6569 24.8311 25.2887 25.5436 25.9047 26.2180 26.7856 27.0753 27.5332 27.6792 28.2794 28.4963 29.1389 29.3034 30.0333 31.1996 31.5682 31.8241 32.2703 32.5725 32.8511 33.4190 33.6137 34.1588 34.7205 35.8363 36.7333 37.3536 38.3895 46.6450 47.4890 48.0497 48.1478 48.3575 48.4282 48.4877 48.5429 48.6352 48.6391 48.8106 48.8524 48.9293 49.0051 49.1110 49.3669 49.4231 49.4495 49.6206 50.2401 50.9782 52.3175 52.5337 53.4702 53.7304 54.1215 54.5739 55.0572 66.8495 68.1213 68.7264 69.0313 69.2617 69.7175 70.1164 73.8674 73.9340 74.5197 74.7001 75.3586 76.2554 76.7866 687.3280 688.0681 691.6077 692.9976 694.5938 695.4923 696.5329 -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 -0.869906 0.445024 0.414207 0.427561 -0.891281 0.447928 -0.870753 0.421069 0.438438 0.461990 -0.888886 0.457406 -0.877421 0.421994 0.462651 -0.888391 0.425093 0.466152 -0.873550 0.440425 0.430250 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 8.8699 0.5550 0.5858 0.5724 8.8913 0.5521 8.8708 0.5789 0.5616 0.5380 8.8889 0.5426 8.8774 0.5780 0.5373 8.8884 0.5749 0.5338 8.8736 0.5596 0.5698 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 -0.8699 0.4450 0.4142 0.4276 -0.8913 0.4479 -0.8708 0.4211 0.4384 0.4620 -0.8889 0.4574 -0.8774 0.4220 0.4627 -0.8884 0.4251 0.4662 -0.8736 0.4404 0.4302 1.6494 0.8271 0.8092 0.7991 1.6652 0.8236 1.6643 0.8032 0.8225 0.8099 1.6587 0.8196 1.6569 0.8022 0.8118 1.6620 0.8007 0.8091 1.6665 0.8237 0.8208 1.6494 0.8271 0.8092 0.7991 1.6652 0.8236 1.6643 0.8032 0.8225 0.8099 1.6587 0.8196 1.6569 0.8022 0.8118 1.6620 0.8007 0.8091 1.6665 0.8237 0.8208 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6708 0.8088 0.1400 0.1549 0.7966 0.6840 0.7241 0.2091 0.8027 0.6578 0.1719 0.1504 0.6060 0.8023 0.6406 0.1814 0.7983 0.6251 0.1057 0.7165 0.7553 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 -0.007225309 -533.916399087767 -0.07765 0.05054 -0.02711 -0.30522 -0.10042 -0.40563 -0.51147 0.12741 -0.38406 0.55927 1.42154 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:-1.0211,3.08,-.6683;-.1141,2.7142,-.7551;-1.2344,3.4601,-1.5215;-.0004,.9959,2.5238;-1.8815,.5895,.106;-1.7916,1.5198,-.1867;.5573,-2.2182,1.9894;-.2719,-2.5765,2.3104;-1.4944,.0746,-.6198;.4479,-1.2407,2.0039;.1378,.4247,1.7663;-.6862,.4928,1.2037;.9868,-2.7341,-.5843;1.939,-2.7965,-.6763;.8232,-2.6177,.3841;-.0853,-.6506,-1.787;-.284,-.8934,-2.6925;.3213,-1.4522,-1.3648;1.2962,1.64,-.7907;.95,.8796,-1.2866;1.2828,1.3357,.1256; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.1811561334 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 3.055e-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 0.018 sec Total time needed 0.024 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:-1.0211,3.08,-.6683;-.1141,2.7142,-.7551;-1.2344,3.4601,-1.5215;-.0004,.9959,2.5238;-1.8815,.5895,.106;-1.7916,1.5198,-.1867;.5573,-2.2182,1.9894;-.2719,-2.5765,2.3104;-1.4944,.0746,-.6198;.4479,-1.2407,2.0039;.1378,.4247,1.7663;-.6862,.4928,1.2037;.9868,-2.7341,-.5843;1.939,-2.7965,-.6763;.8232,-2.6177,.3841;-.0853,-.6506,-1.787;-.284,-.8934,-2.6925;.3213,-1.4522,-1.3648;1.2962,1.64,-.7907;.95,.8796,-1.2866;1.2828,1.3357,.1256; -533.96672175 386.18115613 -920.14787788 -1505.53230282 585.38442494 -1064.74457020 530.77784845 2.00600792 35.000043097550 35.000043097550 70.000086195101 -35.079265263979 -3.125185642010 -38.204450905989 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 -530.3753 -530.3565 -530.1928 -530.1899 -529.8393 -529.8357 -529.7691 -30.6575 -30.4108 -30.2786 -29.9814 -29.8333 -29.7188 -29.4470 -16.4713 -16.3475 -16.1676 -16.0911 -15.9388 -15.6218 -15.5089 -13.4036 -13.1256 -12.2943 -12.1626 -11.9484 -11.7695 -11.2146 -10.2666 -10.2071 -10.1038 -9.9710 -9.8096 -9.5954 -9.5229 2.6484 3.7670 3.8103 4.3281 4.6601 5.6977 6.1992 7.7057 7.8014 8.4020 8.9044 9.1825 9.7338 10.0263 21.9241 22.5855 22.9076 23.5749 23.8932 24.1057 24.6568 24.8311 25.2887 25.5438 25.9048 26.2181 26.7856 27.0753 27.5334 27.6792 28.2795 28.4964 29.1391 29.3035 30.0333 31.1997 31.5684 31.8241 32.2704 32.5726 32.8513 33.4191 33.6138 34.1589 34.7207 35.8363 36.7334 37.3536 38.3895 46.6452 47.4890 48.0497 48.1479 48.3575 48.4284 48.4878 48.5430 48.6353 48.6392 48.8107 48.8526 48.9295 49.0051 49.1110 49.3670 49.4231 49.4498 49.6207 50.2402 50.9783 52.3177 52.5337 53.4703 53.7305 54.1216 54.5740 55.0574 66.8495 68.1213 68.7265 69.0314 69.2620 69.7176 70.1165 73.8674 73.9340 74.5199 74.7002 75.3587 76.2554 76.7868 687.3284 688.0684 691.6082 692.9979 694.5942 695.4926 696.5328 -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 -0.869885 0.445018 0.414197 0.427562 -0.891292 0.447929 -0.870755 0.421071 0.438442 0.461991 -0.888887 0.457408 -0.877415 0.421990 0.462650 -0.888376 0.425086 0.466146 -0.873552 0.440423 0.430251 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 8.8699 0.5550 0.5858 0.5724 8.8913 0.5521 8.8708 0.5789 0.5616 0.5380 8.8889 0.5426 8.8774 0.5780 0.5373 8.8884 0.5749 0.5339 8.8736 0.5596 0.5697 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 -0.8699 0.4450 0.4142 0.4276 -0.8913 0.4479 -0.8708 0.4211 0.4384 0.4620 -0.8889 0.4574 -0.8774 0.4220 0.4627 -0.8884 0.4251 0.4661 -0.8736 0.4404 0.4303 1.6494 0.8271 0.8092 0.7991 1.6652 0.8236 1.6643 0.8032 0.8225 0.8099 1.6587 0.8196 1.6570 0.8022 0.8118 1.6620 0.8007 0.8091 1.6665 0.8237 0.8208 1.6494 0.8271 0.8092 0.7991 1.6652 0.8236 1.6643 0.8032 0.8225 0.8099 1.6587 0.8196 1.6570 0.8022 0.8118 1.6620 0.8007 0.8091 1.6665 0.8237 0.8208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6708 0.8088 0.1400 0.1549 0.7966 0.6839 0.7241 0.2091 0.8027 0.6578 0.1719 0.1504 0.6060 0.8023 0.6406 0.1814 0.7984 0.6251 0.1057 0.7165 0.7553 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 -0.007225309 -533.916395593521 -0.07765 0.05048 -0.02717 -0.30522 -0.10040 -0.40562 -0.51147 0.12743 -0.38404 0.55925 1.42149