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:-.715,1.8656,-.7628;-.2183,2.0977,.0743;-1.1144,2.6773,-1.0823;.4367,.8262,-1.8872;-.3155,-2.147,-1.3075;-1.0801,-1.7332,-.8814;-2.0648,-.3431,.1482;-3.0173,-.2438,.1742;.02,-1.4657,-1.9175;-1.7051,.4847,-.2299;.9974,.1479,-2.2955;1.6752,-.0365,-1.6386;1.6045,-1.5898,.457;.9081,-1.918,-.1648;2.1128,-2.3606,.7188;.0437,-.2377,2.2596;.6727,-.7624,1.722;-.8132,-.4019,1.8437;.4904,2.2475,1.502;1.4408,2.3761,1.4803;.3475,1.3459,1.9022; 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 393.6267784383 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 3.037e-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 0.006 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:-.715,1.8656,-.7628;-.2183,2.0977,.0743;-1.1144,2.6773,-1.0823;.4367,.8262,-1.8872;-.3155,-2.147,-1.3075;-1.0801,-1.7332,-.8814;-2.0648,-.3431,.1482;-3.0173,-.2438,.1742;.02,-1.4657,-1.9175;-1.7051,.4847,-.2299;.9974,.1479,-2.2955;1.6752,-.0365,-1.6386;1.6045,-1.5898,.457;.9081,-1.918,-.1648;2.1128,-2.3606,.7188;.0437,-.2377,2.2596;.6727,-.7624,1.722;-.8132,-.4019,1.8437;.4904,2.2475,1.502;1.4408,2.3761,1.4803;.3475,1.3459,1.9022; -533.96671571 393.62677844 -927.59349414 -1520.27360194 592.68010780 -1064.72571229 530.75899659 2.00604365 35.000025731785 35.000025731785 70.000051463570 -35.075537893621 -3.124134665127 -38.199672558748 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 -530.7452 -530.5812 -530.2468 -530.0639 -529.8747 -529.7941 -529.7390 -30.8963 -30.4754 -30.2735 -30.1581 -29.8555 -29.6396 -29.4566 -16.9186 -16.5045 -16.1260 -16.0879 -15.7622 -15.6202 -15.5431 -13.5384 -12.8525 -12.5811 -12.2422 -11.9444 -11.8440 -11.2678 -10.5860 -10.3584 -10.1847 -9.9257 -9.7957 -9.6022 -9.4368 2.4024 3.7109 3.7564 4.1732 4.9495 5.8285 6.1602 7.3250 8.0272 8.3159 8.6379 8.9641 9.2990 10.0111 22.0441 22.5202 23.0529 23.2770 23.6990 24.1173 24.7332 25.0279 25.3406 25.3924 26.0995 26.5066 26.8123 27.0710 27.3941 27.5803 28.1658 28.6652 29.1123 29.5973 29.8962 30.2848 30.9700 31.6118 31.9597 32.1157 32.9338 33.3742 33.9338 34.4498 35.2847 35.4985 37.0705 37.4882 38.9961 45.7768 47.7640 47.9745 48.1293 48.2095 48.3029 48.3943 48.4445 48.5530 48.6677 48.8499 48.8757 48.9307 49.0765 49.1293 49.3493 49.4683 49.6031 49.8869 50.0287 51.1670 52.1623 52.5161 53.1089 53.5190 54.2106 54.5194 55.3632 66.5994 67.9746 68.2104 68.8165 69.2825 69.8292 69.9552 73.3879 73.4255 74.1503 74.7555 74.9472 75.2352 76.6686 686.0557 690.1130 691.0521 691.9759 694.2157 695.4106 696.1618 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 -0.887367 0.467776 0.431383 0.440423 -0.880257 0.439206 -0.873418 0.426067 0.440517 0.453342 -0.861354 0.418575 -0.887390 0.448286 0.421888 -0.889614 0.449831 0.433747 -0.877319 0.421807 0.463874 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 8.8874 0.5322 0.5686 0.5596 8.8803 0.5608 8.8734 0.5739 0.5595 0.5467 8.8614 0.5814 8.8874 0.5517 0.5781 8.8896 0.5502 0.5663 8.8773 0.5782 0.5361 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 -0.8874 0.4678 0.4314 0.4404 -0.8803 0.4392 -0.8734 0.4261 0.4405 0.4533 -0.8614 0.4186 -0.8874 0.4483 0.4219 -0.8896 0.4498 0.4337 -0.8773 0.4218 0.4639 1.6723 0.8068 0.7959 0.8219 1.6705 0.8202 1.6643 0.8005 0.8241 0.8159 1.6592 0.8164 1.6390 0.8276 0.8037 1.6596 0.8220 0.8202 1.6602 0.8030 0.8116 1.6723 0.8068 0.7959 0.8219 1.6705 0.8202 1.6643 0.8005 0.8241 0.8159 1.6592 0.8164 1.6390 0.8276 0.8037 1.6596 0.8220 0.8202 1.6602 0.8030 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6023 0.7931 0.1008 0.1376 0.2010 0.7202 0.7306 0.7096 0.1865 0.7985 0.6719 0.1169 0.7911 0.6372 0.8026 0.1429 0.6788 0.7459 0.1893 0.8017 0.6229 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 6 7 6 9 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007454513 -533.916176505307 -0.34625 -0.04265 -0.38891 0.83159 0.01769 0.84928 0.09277 0.01106 0.10383 0.93985 2.38890 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:-.7122,1.864,-.7631;-.2192,2.0971,.076;-1.1129,2.6738,-1.0842;.4376,.8256,-1.8867;-.3165,-2.1452,-1.3038;-1.0809,-1.7292,-.8791;-2.0654,-.3436,.1471;-3.0181,-.2453,.1706;.0191,-1.4647,-1.9143;-1.7048,.4853,-.2279;.9963,.1477,-2.2977;1.6763,-.0372,-1.6439;1.6056,-1.5881,.4559;.907,-1.9173,-.1634;2.1119,-2.3583,.7188;.0451,-.2369,2.2566;.6728,-.7632,1.7189;-.8125,-.4053,1.8443;.4907,2.2475,1.5023;1.4408,2.3753,1.4839;.3455,1.3473,1.9042; 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 393.7647281249 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 3.032e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7122,1.864,-.7631;-.2192,2.0971,.076;-1.1129,2.6738,-1.0842;.4376,.8256,-1.8867;-.3165,-2.1452,-1.3038;-1.0809,-1.7292,-.8791;-2.0654,-.3436,.1471;-3.0181,-.2453,.1706;.0191,-1.4647,-1.9143;-1.7048,.4853,-.2279;.9963,.1477,-2.2977;1.6763,-.0372,-1.6439;1.6056,-1.5881,.4559;.907,-1.9173,-.1634;2.1119,-2.3583,.7188;.0451,-.2369,2.2566;.6728,-.7632,1.7189;-.8125,-.4053,1.8443;.4907,2.2475,1.5023;1.4408,2.3753,1.4839;.3455,1.3473,1.9042; -533.96675928 393.76472812 -927.73148740 -1520.54893470 592.81744730 -1064.73246519 530.76570591 2.00603101 35.000024401043 35.000024401043 70.000048802086 -35.076544682104 -3.124296982552 -38.200841664657 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 -530.7439 -530.5825 -530.2395 -530.0580 -529.8659 -529.7941 -529.7369 -30.8974 -30.4773 -30.2773 -30.1591 -29.8558 -29.6404 -29.4571 -16.9232 -16.5091 -16.1285 -16.0896 -15.7624 -15.6187 -15.5380 -13.5379 -12.8544 -12.5833 -12.2441 -11.9425 -11.8429 -11.2669 -10.5850 -10.3605 -10.1839 -9.9244 -9.7919 -9.6003 -9.4347 2.4078 3.7203 3.7596 4.1799 4.9593 5.8284 6.1702 7.3346 8.0348 8.3201 8.6487 8.9750 9.3071 10.0210 22.0425 22.5143 23.0540 23.2733 23.6978 24.1158 24.7336 25.0302 25.3458 25.3874 26.1040 26.5109 26.8135 27.0693 27.3942 27.5868 28.1730 28.6839 29.1185 29.6114 29.9128 30.2971 30.9833 31.6183 31.9692 32.1242 32.9440 33.3892 33.9394 34.4577 35.2947 35.4932 37.0723 37.4839 38.9851 45.7876 47.7661 47.9767 48.1305 48.2093 48.3037 48.3959 48.4401 48.5487 48.6682 48.8537 48.8746 48.9334 49.0765 49.1309 49.3535 49.4668 49.6045 49.8860 50.0295 51.1669 52.1638 52.5058 53.1095 53.5213 54.2148 54.5128 55.3713 66.6350 68.0042 68.2347 68.8188 69.2913 69.8502 70.0047 73.3956 73.4485 74.1740 74.7904 74.9517 75.2488 76.6902 686.0624 690.1294 691.0771 691.9784 694.2319 695.4250 696.1670 -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 -0.887437 0.468064 0.431384 0.440558 -0.880488 0.439303 -0.873433 0.426118 0.440445 0.453315 -0.861482 0.418623 -0.887386 0.448252 0.421908 -0.889878 0.449895 0.433679 -0.877612 0.421967 0.464206 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 8.8874 0.5319 0.5686 0.5594 8.8805 0.5607 8.8734 0.5739 0.5596 0.5467 8.8615 0.5814 8.8874 0.5517 0.5781 8.8899 0.5501 0.5663 8.8776 0.5780 0.5358 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 -0.8874 0.4681 0.4314 0.4406 -0.8805 0.4393 -0.8734 0.4261 0.4404 0.4533 -0.8615 0.4186 -0.8874 0.4483 0.4219 -0.8899 0.4499 0.4337 -0.8776 0.4220 0.4642 1.6724 0.8066 0.7959 0.8218 1.6704 0.8202 1.6643 0.8005 0.8242 0.8159 1.6591 0.8163 1.6391 0.8276 0.8036 1.6591 0.8221 0.8202 1.6600 0.8029 0.8112 1.6724 0.8066 0.7959 0.8218 1.6704 0.8202 1.6643 0.8005 0.8242 0.8159 1.6591 0.8163 1.6391 0.8276 0.8036 1.6591 0.8221 0.8202 1.6600 0.8029 0.8112 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6020 0.7931 0.1010 0.1378 0.2009 0.7200 0.7300 0.7096 0.1869 0.7984 0.6718 0.1171 0.7912 0.6369 0.8026 0.1435 0.6782 0.7463 0.1889 0.8016 0.6229 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 6 7 6 9 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007458347 -533.916180678811 -0.35355 -0.04102 -0.39456 0.82659 0.01957 0.84615 0.10193 0.01028 0.11221 0.94035 2.39017 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:-.7074,1.8584,-.761;-.2108,2.0913,.0762;-1.1065,2.6669,-1.0854;.4385,.8231,-1.8854;-.3209,-2.1395,-1.2925;-1.083,-1.7164,-.8692;-2.0682,-.3444,.1476;-3.0216,-.2497,.158;.0147,-1.4623,-1.9064;-1.7041,.4824,-.2284;.9921,.1464,-2.3045;1.6798,-.0388,-1.66;1.6062,-1.5844,.4556;.9075,-1.9136,-.1647;2.1096,-2.3537,.7199;.047,-.2377,2.2527;.6757,-.7594,1.7107;-.8106,-.4128,1.8441;.4874,2.2474,1.5063;1.4362,2.3798,1.4951;.3443,1.3461,1.9061; 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 394.0791981403 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 3.029e-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:-.7074,1.8584,-.761;-.2108,2.0913,.0762;-1.1065,2.6669,-1.0854;.4385,.8231,-1.8854;-.3209,-2.1395,-1.2925;-1.083,-1.7164,-.8692;-2.0682,-.3444,.1476;-3.0216,-.2497,.158;.0147,-1.4623,-1.9064;-1.7041,.4824,-.2284;.9921,.1464,-2.3045;1.6798,-.0388,-1.66;1.6062,-1.5844,.4556;.9075,-1.9136,-.1647;2.1096,-2.3537,.7199;.047,-.2377,2.2527;.6757,-.7594,1.7107;-.8106,-.4128,1.8441;.4874,2.2474,1.5063;1.4362,2.3798,1.4951;.3443,1.3461,1.9061; -533.96689130 394.07919814 -928.04608944 -1521.17211504 593.12602559 -1064.74284039 530.77594909 2.00601184 35.000018955173 35.000018955173 70.000037910346 -35.078021744572 -3.124644239676 -38.202665984248 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 -530.7413 -530.5868 -530.2354 -530.0479 -529.8677 -529.7872 -529.7375 -30.9011 -30.4829 -30.2831 -30.1641 -29.8636 -29.6410 -29.4558 -16.9349 -16.5236 -16.1304 -16.0944 -15.7696 -15.6154 -15.5313 -13.5392 -12.8593 -12.5874 -12.2470 -11.9463 -11.8468 -11.2667 -10.5870 -10.3611 -10.1848 -9.9190 -9.7937 -9.5955 -9.4380 2.4148 3.7346 3.7636 4.1843 4.9631 5.8365 6.1896 7.3462 8.0537 8.3358 8.6645 9.0025 9.3307 10.0421 22.0329 22.5019 23.0530 23.2601 23.6863 24.1138 24.7348 25.0232 25.3496 25.3812 26.1108 26.5131 26.8060 27.0621 27.4057 27.5953 28.1793 28.7140 29.1191 29.6386 29.9229 30.3370 30.9985 31.6218 31.9993 32.1461 32.9482 33.4155 33.9431 34.4587 35.3182 35.5092 37.1042 37.4918 38.9786 45.8018 47.7732 47.9763 48.1260 48.2057 48.3050 48.3933 48.4312 48.5506 48.6649 48.8512 48.8768 48.9330 49.0812 49.1266 49.3484 49.4679 49.6141 49.8740 50.0354 51.1677 52.1711 52.4909 53.1090 53.5083 54.2195 54.5109 55.3895 66.7089 68.0620 68.2921 68.8327 69.3292 69.8527 70.1051 73.4065 73.4748 74.1872 74.8385 75.0039 75.3298 76.7304 686.0689 690.1729 691.1233 691.9876 694.2778 695.4723 696.2063 -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 -0.887631 0.468230 0.431633 0.440542 -0.881061 0.439518 -0.873456 0.426473 0.440141 0.453614 -0.861453 0.418570 -0.887847 0.448374 0.422030 -0.890363 0.450082 0.433889 -0.877605 0.421863 0.464460 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 8.8876 0.5318 0.5684 0.5595 8.8811 0.5605 8.8735 0.5735 0.5599 0.5464 8.8615 0.5814 8.8878 0.5516 0.5780 8.8904 0.5499 0.5661 8.8776 0.5781 0.5355 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 -0.8876 0.4682 0.4316 0.4405 -0.8811 0.4395 -0.8735 0.4265 0.4401 0.4536 -0.8615 0.4186 -0.8878 0.4484 0.4220 -0.8904 0.4501 0.4339 -0.8776 0.4219 0.4645 1.6724 0.8065 0.7957 0.8220 1.6702 0.8206 1.6650 0.8003 0.8245 0.8157 1.6591 0.8161 1.6387 0.8275 0.8034 1.6586 0.8220 0.8197 1.6603 0.8030 0.8109 1.6724 0.8065 0.7957 0.8220 1.6702 0.8206 1.6650 0.8003 0.8245 0.8157 1.6591 0.8161 1.6387 0.8275 0.8034 1.6586 0.8220 0.8197 1.6603 0.8030 0.8109 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6012 0.7928 0.1018 0.1379 0.2016 0.7194 0.7280 0.7097 0.1880 0.7980 0.6712 0.1173 0.7917 0.6357 0.8025 0.1449 0.6768 0.7468 0.1890 0.8017 0.6225 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 6 7 6 9 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007469634 -533.916186690032 -0.33489 -0.04721 -0.38211 0.82456 0.02226 0.84682 0.08510 0.01489 0.09998 0.93440 2.37505 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:-.7032,1.8558,-.7602;-.2111,2.091,.0792;-1.1031,2.6628,-1.0877;.4384,.8214,-1.8865;-.322,-2.1369,-1.2889;-1.0828,-1.7131,-.8635;-2.0693,-.3454,.1443;-3.0228,-.252,.1512;.0107,-1.4608,-1.9059;-1.7042,.4835,-.2261;.9905,.145,-2.3086;1.6822,-.0393,-1.6678;1.6075,-1.5816,.4541;.9049,-1.9105,-.1624;2.1083,-2.3523,.7211;.0494,-.2392,2.253;.6776,-.7589,1.7079;-.8091,-.4135,1.846;.4859,2.2472,1.5088;1.4347,2.3815,1.5002;.3435,1.3446,1.9065; 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 394.1456899767 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 3.024e-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:-.7032,1.8558,-.7602;-.2111,2.091,.0792;-1.1031,2.6628,-1.0877;.4384,.8214,-1.8865;-.322,-2.1369,-1.2889;-1.0828,-1.7131,-.8635;-2.0693,-.3454,.1443;-3.0228,-.252,.1512;.0107,-1.4608,-1.9059;-1.7042,.4835,-.2261;.9905,.145,-2.3086;1.6822,-.0393,-1.6678;1.6075,-1.5816,.4541;.9049,-1.9105,-.1624;2.1083,-2.3523,.7211;.0494,-.2392,2.253;.6776,-.7589,1.7079;-.8091,-.4135,1.846;.4859,2.2472,1.5088;1.4347,2.3815,1.5002;.3435,1.3446,1.9065; -533.96693889 394.14568998 -928.11262887 -1521.30867138 593.19604252 -1064.74054331 530.77360442 2.00601638 35.000018137858 35.000018137858 70.000036275716 -35.077697776577 -3.124697475328 -38.202395251904 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 -530.7454 -530.5910 -530.2369 -530.0474 -529.8615 -529.7935 -529.7312 -30.9034 -30.4862 -30.2819 -30.1601 -29.8561 -29.6393 -29.4501 -16.9382 -16.5297 -16.1287 -16.0880 -15.7656 -15.6174 -15.5282 -13.5391 -12.8617 -12.5882 -12.2452 -11.9444 -11.8440 -11.2662 -10.5877 -10.3641 -10.1847 -9.9158 -9.7873 -9.6008 -9.4307 2.4145 3.7349 3.7629 4.1807 4.9632 5.8280 6.1965 7.3488 8.0578 8.3309 8.6711 9.0124 9.3388 10.0476 22.0282 22.4977 23.0541 23.2555 23.6781 24.1104 24.7373 25.0182 25.3491 25.3781 26.1074 26.5054 26.8017 27.0577 27.4004 27.5935 28.1684 28.7238 29.1239 29.6497 29.9301 30.3469 31.0092 31.6192 32.0095 32.1513 32.9474 33.4181 33.9457 34.4624 35.3157 35.5099 37.1017 37.4919 38.9774 45.8056 47.7729 47.9818 48.1213 48.2053 48.3087 48.3943 48.4301 48.5516 48.6664 48.8576 48.8776 48.9389 49.0781 49.1315 49.3512 49.4693 49.6126 49.8759 50.0372 51.1666 52.1751 52.4766 53.1091 53.5015 54.2179 54.5031 55.3870 66.7259 68.0823 68.3068 68.8284 69.3267 69.8519 70.0942 73.3953 73.4853 74.2132 74.8607 75.0106 75.3374 76.7386 686.0658 690.1883 691.1398 691.9837 694.2988 695.4916 696.2216 -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 -0.887634 0.468433 0.431586 0.440585 -0.881430 0.439754 -0.873537 0.426587 0.440160 0.453572 -0.861547 0.418644 -0.887813 0.448441 0.421958 -0.890126 0.450099 0.433607 -0.877735 0.421988 0.464407 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 8.8876 0.5316 0.5684 0.5594 8.8814 0.5602 8.8735 0.5734 0.5598 0.5464 8.8615 0.5814 8.8878 0.5516 0.5780 8.8901 0.5499 0.5664 8.8777 0.5780 0.5356 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 -0.8876 0.4684 0.4316 0.4406 -0.8814 0.4398 -0.8735 0.4266 0.4402 0.4536 -0.8615 0.4186 -0.8878 0.4484 0.4220 -0.8901 0.4501 0.4336 -0.8777 0.4220 0.4644 1.6725 0.8063 0.7957 0.8219 1.6700 0.8206 1.6649 0.8002 0.8245 0.8157 1.6590 0.8159 1.6389 0.8274 0.8035 1.6587 0.8221 0.8197 1.6601 0.8029 0.8110 1.6725 0.8063 0.7957 0.8219 1.6700 0.8206 1.6649 0.8002 0.8245 0.8157 1.6590 0.8159 1.6389 0.8274 0.8035 1.6587 0.8221 0.8197 1.6601 0.8029 0.8110 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6009 0.7929 0.1019 0.1381 0.2017 0.7192 0.7270 0.7097 0.1886 0.7979 0.6711 0.1173 0.7918 0.6350 0.8025 0.1458 0.6759 0.7475 0.1893 0.8016 0.6223 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 6 7 6 9 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007472119 -533.916195173527 -0.34168 -0.04588 -0.38756 0.82789 0.02268 0.85057 0.08927 0.01438 0.10365 0.94043 2.39039 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:-.6991,1.8533,-.7591;-.2115,2.0913,.0824;-1.0989,2.6597,-1.0896;.4379,.8196,-1.8886;-.3242,-2.1345,-1.2845;-1.0834,-1.7088,-.8576;-2.0695,-.345,.1432;-3.0233,-.2545,.1426;.0081,-1.4614,-1.9054;-1.704,.4836,-.2277;.9879,.1438,-2.3155;1.6839,-.0419,-1.6791;1.6081,-1.578,.4532;.906,-1.9055,-.1648;2.1064,-2.3509,.7238;.0528,-.2408,2.2548;.6788,-.7613,1.7074;-.8081,-.4137,1.8521;.4837,2.2469,1.5119;1.4327,2.3839,1.5064;.3418,1.3434,1.9086; 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 394.1532073213 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 3.020e-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:-.6991,1.8533,-.7591;-.2115,2.0913,.0824;-1.0989,2.6597,-1.0896;.4379,.8196,-1.8886;-.3242,-2.1345,-1.2845;-1.0834,-1.7088,-.8576;-2.0695,-.345,.1432;-3.0233,-.2545,.1426;.0081,-1.4614,-1.9054;-1.704,.4836,-.2277;.9879,.1438,-2.3155;1.6839,-.0419,-1.6791;1.6081,-1.578,.4532;.906,-1.9055,-.1648;2.1064,-2.3509,.7238;.0528,-.2408,2.2548;.6788,-.7613,1.7074;-.8081,-.4137,1.8521;.4837,2.2469,1.5119;1.4327,2.3839,1.5064;.3418,1.3434,1.9086; -533.96696390 394.15320732 -928.12017122 -1521.33345254 593.21328132 -1064.73263428 530.76567038 2.00603146 35.000014615253 35.000014615253 70.000029230507 -35.076692864178 -3.124681566853 -38.201374431031 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 -530.7460 -530.5909 -530.2343 -530.0477 -529.8606 -529.7926 -529.7283 -30.9003 -30.4847 -30.2747 -30.1514 -29.8472 -29.6330 -29.4409 -16.9329 -16.5293 -16.1215 -16.0797 -15.7607 -15.6183 -15.5302 -13.5372 -12.8591 -12.5841 -12.2426 -11.9391 -11.8396 -11.2615 -10.5865 -10.3615 -10.1795 -9.9086 -9.7851 -9.5987 -9.4273 2.4155 3.7305 3.7634 4.1755 4.9552 5.8204 6.1990 7.3475 8.0622 8.3249 8.6741 9.0222 9.3517 10.0572 22.0163 22.5009 23.0553 23.2546 23.6783 24.1080 24.7362 25.0097 25.3441 25.3790 26.1032 26.5009 26.7919 27.0451 27.3901 27.5918 28.1487 28.7275 29.1243 29.6440 29.9399 30.3635 31.0177 31.6117 32.0120 32.1597 32.9459 33.4138 33.9402 34.4637 35.3166 35.5048 37.1150 37.4876 38.9755 45.8101 47.7740 47.9893 48.1213 48.2070 48.3158 48.4015 48.4321 48.5574 48.6733 48.8652 48.8832 48.9450 49.0783 49.1365 49.3576 49.4746 49.6183 49.8791 50.0375 51.1613 52.1782 52.4534 53.1079 53.4934 54.2201 54.4950 55.3899 66.7446 68.0928 68.3105 68.8252 69.3085 69.8414 70.0623 73.3880 73.4992 74.1996 74.8893 74.9994 75.3806 76.7558 686.0629 690.2021 691.1511 691.9708 694.3175 695.5137 696.2384 -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 -0.887575 0.468684 0.431417 0.440633 -0.881807 0.440009 -0.873532 0.426556 0.440038 0.453573 -0.861540 0.418623 -0.887677 0.448492 0.421747 -0.890037 0.450257 0.433511 -0.877909 0.422054 0.464482 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 8.8876 0.5313 0.5686 0.5594 8.8818 0.5600 8.8735 0.5734 0.5600 0.5464 8.8615 0.5814 8.8877 0.5515 0.5783 8.8900 0.5497 0.5665 8.8779 0.5779 0.5355 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 -0.8876 0.4687 0.4314 0.4406 -0.8818 0.4400 -0.8735 0.4266 0.4400 0.4536 -0.8615 0.4186 -0.8877 0.4485 0.4217 -0.8900 0.4503 0.4335 -0.8779 0.4221 0.4645 1.6726 0.8060 0.7958 0.8219 1.6698 0.8207 1.6649 0.8002 0.8246 0.8157 1.6590 0.8158 1.6390 0.8274 0.8037 1.6587 0.8221 0.8195 1.6599 0.8029 0.8108 1.6726 0.8060 0.7958 0.8219 1.6698 0.8207 1.6649 0.8002 0.8246 0.8157 1.6590 0.8158 1.6390 0.8274 0.8037 1.6587 0.8221 0.8195 1.6599 0.8029 0.8108 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6005 0.7930 0.1021 0.1383 0.2018 0.7190 0.7259 0.7098 0.1891 0.7979 0.6709 0.1172 0.7920 0.6343 0.8027 0.1467 0.6750 0.7483 0.1895 0.8015 0.6220 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 6 7 6 9 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007471119 -533.916198092310 -0.34382 -0.04563 -0.38946 0.82576 0.02383 0.84960 0.08534 0.01582 0.10117 0.94007 2.38946 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:-.6991,1.8533,-.7591;-.2115,2.0913,.0824;-1.0989,2.6597,-1.0896;.4379,.8196,-1.8886;-.3242,-2.1345,-1.2845;-1.0834,-1.7088,-.8576;-2.0695,-.345,.1432;-3.0233,-.2545,.1426;.0081,-1.4614,-1.9054;-1.704,.4836,-.2277;.9879,.1438,-2.3155;1.6839,-.0419,-1.6791;1.6081,-1.578,.4532;.906,-1.9055,-.1648;2.1064,-2.3509,.7238;.0528,-.2408,2.2548;.6788,-.7613,1.7074;-.8081,-.4137,1.8521;.4837,2.2469,1.5119;1.4327,2.3839,1.5064;.3418,1.3434,1.9086; 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 394.1532073213 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 3.020e-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 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6991,1.8533,-.7591;-.2115,2.0913,.0824;-1.0989,2.6597,-1.0896;.4379,.8196,-1.8886;-.3242,-2.1345,-1.2845;-1.0834,-1.7088,-.8576;-2.0695,-.345,.1432;-3.0233,-.2545,.1426;.0081,-1.4614,-1.9054;-1.704,.4836,-.2277;.9879,.1438,-2.3155;1.6839,-.0419,-1.6791;1.6081,-1.578,.4532;.906,-1.9055,-.1648;2.1064,-2.3509,.7238;.0528,-.2408,2.2548;.6788,-.7613,1.7074;-.8081,-.4137,1.8521;.4837,2.2469,1.5119;1.4327,2.3839,1.5064;.3418,1.3434,1.9086; -533.96696122 394.15320732 -928.12016854 -1521.33330025 593.21313170 -1064.73246133 530.76550011 2.00603178 35.000014615856 35.000014615856 70.000029231711 -35.076687934354 -3.124681383208 -38.201369317562 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 -530.7456 -530.5910 -530.2341 -530.0464 -529.8600 -529.7929 -529.7290 -30.9003 -30.4847 -30.2746 -30.1513 -29.8470 -29.6332 -29.4409 -16.9328 -16.5293 -16.1215 -16.0795 -15.7606 -15.6183 -15.5304 -13.5372 -12.8591 -12.5841 -12.2425 -11.9391 -11.8395 -11.2614 -10.5864 -10.3616 -10.1795 -9.9083 -9.7850 -9.5988 -9.4273 2.4155 3.7306 3.7634 4.1755 4.9553 5.8204 6.1990 7.3475 8.0622 8.3249 8.6741 9.0222 9.3517 10.0572 22.0163 22.5008 23.0553 23.2546 23.6783 24.1080 24.7362 25.0097 25.3441 25.3791 26.1033 26.5010 26.7919 27.0452 27.3901 27.5918 28.1487 28.7275 29.1244 29.6440 29.9400 30.3635 31.0178 31.6117 32.0121 32.1597 32.9460 33.4140 33.9403 34.4639 35.3167 35.5048 37.1149 37.4875 38.9755 45.8101 47.7741 47.9894 48.1213 48.2070 48.3158 48.4015 48.4321 48.5576 48.6733 48.8653 48.8832 48.9451 49.0783 49.1366 49.3576 49.4746 49.6183 49.8791 50.0375 51.1614 52.1782 52.4534 53.1079 53.4934 54.2202 54.4951 55.3899 66.7446 68.0928 68.3104 68.8252 69.3085 69.8414 70.0625 73.3880 73.4992 74.1996 74.8894 74.9993 75.3807 76.7558 686.0631 690.2026 691.1513 691.9707 694.3175 695.5138 696.2385 -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 -0.887571 0.468681 0.431416 0.440628 -0.881819 0.440013 -0.873533 0.426557 0.440042 0.453573 -0.861531 0.418619 -0.887658 0.448488 0.421739 -0.890042 0.450257 0.433513 -0.877904 0.422052 0.464481 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 8.8876 0.5313 0.5686 0.5594 8.8818 0.5600 8.8735 0.5734 0.5600 0.5464 8.8615 0.5814 8.8877 0.5515 0.5783 8.8900 0.5497 0.5665 8.8779 0.5779 0.5355 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 -0.8876 0.4687 0.4314 0.4406 -0.8818 0.4400 -0.8735 0.4266 0.4400 0.4536 -0.8615 0.4186 -0.8877 0.4485 0.4217 -0.8900 0.4503 0.4335 -0.8779 0.4221 0.4645 1.6726 0.8060 0.7958 0.8219 1.6697 0.8207 1.6649 0.8002 0.8246 0.8157 1.6590 0.8158 1.6390 0.8274 0.8037 1.6587 0.8221 0.8195 1.6599 0.8029 0.8108 1.6726 0.8060 0.7958 0.8219 1.6697 0.8207 1.6649 0.8002 0.8246 0.8157 1.6590 0.8158 1.6390 0.8274 0.8037 1.6587 0.8221 0.8195 1.6599 0.8029 0.8108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6005 0.7930 0.1021 0.1383 0.2018 0.7190 0.7259 0.7098 0.1891 0.7979 0.6709 0.1172 0.7920 0.6344 0.8027 0.1467 0.6750 0.7483 0.1895 0.8015 0.6220 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 6 7 6 9 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007471119 -533.916195417304 -0.34382 -0.04564 -0.38946 0.82576 0.02386 0.84962 0.08534 0.01580 0.10115 0.94009 2.38951