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:-.2188,.6892,-1.8009;.2117,-.0422,-2.2841;.4369,.9104,-1.111;1.488,-1.007,.221;-2.0641,.2843,2.2327;-1.9462,-.1772,1.3758;-1.5696,-.9833,-.1166;-1.1865,-.3393,-.7564;-2.8671,.8041,2.1239;-2.3008,-1.4047,-.5778;1.2049,-1.9196,.0392;.2378,-1.8552,.0801;1.1568,-1.6009,-2.7379;2.0185,-1.2521,-2.9867;1.2463,-1.8101,-1.7862;1.5789,.9049,.3327;1.0405,1.3291,1.0434;2.386,1.4253,.2671;-.0017,2.0398,2.1824;-.3525,2.7986,1.7025;-.7613,1.4133,2.229; 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 384.9107955595 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.311e-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 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.2188,.6892,-1.8009;.2117,-.0422,-2.2841;.4369,.9104,-1.111;1.488,-1.007,.221;-2.0641,.2843,2.2327;-1.9462,-.1772,1.3758;-1.5696,-.9833,-.1166;-1.1865,-.3393,-.7564;-2.8671,.8041,2.1239;-2.3008,-1.4047,-.5778;1.2049,-1.9196,.0392;.2378,-1.8552,.0801;1.1568,-1.6009,-2.7379;2.0185,-1.2521,-2.9867;1.2463,-1.8101,-1.7862;1.5789,.9049,.3327;1.0405,1.3291,1.0434;2.386,1.4253,.2671;-.0017,2.0398,2.1824;-.3525,2.7986,1.7025;-.7613,1.4133,2.229; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1544 GEPOL Volume 821.8906 GEPOL Surface-area 665.9221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00756666 384.91079556 -918.91836221 -1502.72606281 583.80770060 -0.06334674 -1064.67089055 530.66332390 2.00630200 34.999964383019 34.999964383019 69.999928766039 -35.076335147874 -3.125019020662 -38.201354168537 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 -530.3128 -530.1771 -530.0739 -530.0722 -530.0089 -529.9908 -529.8631 -30.5151 -30.2391 -30.1991 -29.9598 -29.8344 -29.6643 -29.5039 -16.1618 -16.0245 -15.9313 -15.8220 -15.8112 -15.6292 -15.5227 -13.2787 -12.9026 -12.3806 -12.2782 -12.1960 -12.0439 -11.5200 -10.1947 -10.1178 -9.9901 -9.9687 -9.9322 -9.8307 -9.8039 2.9777 4.2067 4.4207 4.9349 5.5498 6.1404 6.5657 7.8419 7.9464 8.5334 8.9079 9.0446 9.5606 9.8745 22.1962 22.4754 23.2040 23.8031 23.9887 24.0908 24.8926 24.9884 25.3369 25.5648 26.1841 26.8357 26.9076 27.1936 27.4060 27.8504 28.2700 28.7135 29.2342 29.9065 30.0636 30.8342 31.4682 31.6368 31.8755 32.6859 33.0147 33.3917 33.6144 34.1762 34.3665 36.3963 37.2416 37.7782 39.0564 46.5707 47.6284 47.7884 48.2286 48.2807 48.3859 48.4103 48.4549 48.6311 48.6797 48.7215 48.7964 48.8735 48.9074 49.0233 49.2875 49.3621 49.4354 49.4852 50.0471 51.0003 51.8940 52.7736 53.3978 53.8058 54.2715 55.0347 55.5299 67.2727 67.9029 68.3961 68.8531 69.3588 69.9379 69.9925 73.3890 73.6152 73.9571 74.5145 74.6168 75.2096 75.8294 687.1482 688.3320 691.7650 693.0676 694.5162 695.2948 696.3803 -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 -0.937570 0.443629 0.450258 0.452118 -0.914397 0.464928 -0.897637 0.461214 0.459236 0.468457 -0.923428 0.447970 -0.913016 0.456318 0.448720 -0.904627 0.468092 0.464926 -0.915316 0.458223 0.461903 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 8.9376 0.5564 0.5497 0.5479 8.9144 0.5351 8.8976 0.5388 0.5408 0.5315 8.9234 0.5520 8.9130 0.5437 0.5513 8.9046 0.5319 0.5351 8.9153 0.5418 0.5381 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 -0.9376 0.4436 0.4503 0.4521 -0.9144 0.4649 -0.8976 0.4612 0.4592 0.4685 -0.9234 0.4480 -0.9130 0.4563 0.4487 -0.9046 0.4681 0.4649 -0.9153 0.4582 0.4619 1.6050 0.8284 0.8202 0.8155 1.6290 0.8080 1.6795 0.8146 0.7737 0.7657 1.6172 0.8145 1.6180 0.7764 0.8259 1.6712 0.8069 0.7687 1.6286 0.7744 0.8137 1.6050 0.8284 0.8202 0.8155 1.6290 0.8080 1.6795 0.8146 0.7737 0.7657 1.6172 0.8145 1.6180 0.7764 0.8259 1.6712 0.8069 0.7687 1.6286 0.7744 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6961 0.6926 0.1708 0.1334 0.1269 0.7087 0.1059 0.6624 0.7743 0.1628 0.1445 0.6404 0.7643 0.7231 0.1459 0.7781 0.6786 0.6348 0.7669 0.1703 0.7747 0.6520 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 14 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007309708 -533.956659392515 -0.43410 -0.11000 -0.54410 1.63507 0.07093 1.70600 -0.60146 0.16412 -0.43733 1.84330 4.68529 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:-.2201,.6907,-1.8001;.2085,-.042,-2.2826;.436,.9114,-1.1106;1.4886,-1.006,.2208;-2.067,.2857,2.2339;-1.9456,-.184,1.3803;-1.5687,-.9841,-.1163;-1.1847,-.3401,-.7564;-2.8646,.8102,2.114;-2.3011,-1.4043,-.5776;1.2063,-1.9192,.0404;.2394,-1.8557,.0817;1.1564,-1.5995,-2.7377;2.0177,-1.2494,-2.9844;1.2452,-1.8099,-1.7859;1.5814,.903,.3306;1.0407,1.3247,1.042;2.3859,1.4261,.2651;-.0018,2.0375,2.1792;-.3519,2.7995,1.7066;-.763,1.4128,2.2291; 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 384.9244303914 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.316e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.2201,.6907,-1.8001;.2085,-.042,-2.2826;.436,.9114,-1.1106;1.4886,-1.006,.2208;-2.067,.2857,2.2339;-1.9456,-.184,1.3803;-1.5687,-.9841,-.1163;-1.1847,-.3401,-.7564;-2.8646,.8102,2.114;-2.3011,-1.4043,-.5776;1.2063,-1.9192,.0404;.2394,-1.8557,.0817;1.1564,-1.5995,-2.7377;2.0177,-1.2494,-2.9844;1.2452,-1.8099,-1.7859;1.5814,.903,.3306;1.0407,1.3247,1.042;2.3859,1.4261,.2651;-.0018,2.0375,2.1792;-.3519,2.7995,1.7066;-.763,1.4128,2.2291; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1543 GEPOL Volume 821.8358 GEPOL Surface-area 665.7314 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00757363 384.92443039 -918.93200402 -1502.74646018 583.81445615 -0.06326420 -1064.67103861 530.66346498 2.00630175 34.999965961405 34.999965961405 69.999931922811 -35.076417344564 -3.125022621840 -38.201439966404 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 -530.3124 -530.1785 -530.0725 -530.0708 -530.0111 -529.9878 -529.8649 -30.5135 -30.2394 -30.1982 -29.9603 -29.8359 -29.6660 -29.5060 -16.1569 -16.0292 -15.9275 -15.8309 -15.8101 -15.6288 -15.5262 -13.2807 -12.9044 -12.3816 -12.2800 -12.1970 -12.0421 -11.5170 -10.1925 -10.1202 -9.9913 -9.9688 -9.9291 -9.8310 -9.8065 2.9772 4.2085 4.4215 4.9381 5.5617 6.1423 6.5668 7.8372 7.9518 8.5283 8.9076 9.0430 9.5471 9.8639 22.1961 22.4715 23.2008 23.8018 23.9999 24.0944 24.8902 24.9894 25.3350 25.5639 26.1828 26.8324 26.9065 27.1950 27.4054 27.8478 28.2770 28.7145 29.2342 29.9144 30.0646 30.8377 31.4619 31.6396 31.8609 32.6901 33.0227 33.3932 33.5995 34.1850 34.3767 36.4132 37.2396 37.7899 39.0614 46.5638 47.6243 47.7875 48.2287 48.2839 48.3830 48.4116 48.4523 48.6310 48.6768 48.7209 48.7942 48.8739 48.9074 49.0229 49.2879 49.3623 49.4412 49.4841 50.0386 51.0081 51.8813 52.7700 53.3952 53.8046 54.2691 55.0316 55.5313 67.2919 67.9041 68.3890 68.8636 69.3510 69.9252 70.0222 73.3887 73.6003 73.9596 74.5076 74.6242 75.2048 75.8043 687.1441 688.3289 691.7658 693.0677 694.5016 695.2805 696.3810 -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 -0.937455 0.443671 0.450293 0.452166 -0.914210 0.464874 -0.897701 0.461128 0.459208 0.468446 -0.923577 0.447928 -0.912980 0.456296 0.448669 -0.904665 0.468299 0.464946 -0.915520 0.458245 0.461939 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 8.9375 0.5563 0.5497 0.5478 8.9142 0.5351 8.8977 0.5389 0.5408 0.5316 8.9236 0.5521 8.9130 0.5437 0.5513 8.9047 0.5317 0.5351 8.9155 0.5418 0.5381 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 -0.9375 0.4437 0.4503 0.4522 -0.9142 0.4649 -0.8977 0.4611 0.4592 0.4684 -0.9236 0.4479 -0.9130 0.4563 0.4487 -0.9047 0.4683 0.4649 -0.9155 0.4582 0.4619 1.6052 0.8284 0.8202 0.8156 1.6295 0.8081 1.6794 0.8147 0.7737 0.7657 1.6170 0.8145 1.6181 0.7764 0.8259 1.6714 0.8066 0.7687 1.6283 0.7743 0.8137 1.6052 0.8284 0.8202 0.8156 1.6295 0.8081 1.6794 0.8147 0.7737 0.7657 1.6170 0.8145 1.6181 0.7764 0.8259 1.6714 0.8066 0.7687 1.6283 0.7743 0.8137 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6961 0.6926 0.1710 0.1334 0.1269 0.7084 0.1063 0.6625 0.7743 0.1631 0.1445 0.6402 0.7643 0.7232 0.1458 0.7781 0.6787 0.6346 0.7668 0.1702 0.7746 0.6517 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 14 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007311300 -533.956669786270 -0.43453 -0.10993 -0.54446 1.63541 0.07272 1.70813 -0.59720 0.16365 -0.43355 1.84448 4.68830 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:-.2201,.6907,-1.8001;.2085,-.042,-2.2826;.436,.9114,-1.1106;1.4886,-1.006,.2208;-2.067,.2857,2.2339;-1.9456,-.184,1.3803;-1.5687,-.9841,-.1163;-1.1847,-.3401,-.7564;-2.8646,.8102,2.114;-2.3011,-1.4043,-.5776;1.2063,-1.9192,.0404;.2394,-1.8557,.0817;1.1564,-1.5995,-2.7377;2.0177,-1.2494,-2.9844;1.2452,-1.8099,-1.7859;1.5814,.903,.3306;1.0407,1.3247,1.042;2.3859,1.4261,.2651;-.0018,2.0375,2.1792;-.3519,2.7995,1.7066;-.763,1.4128,2.2291; 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 384.9244303914 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.316e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.2201,.6907,-1.8001;.2085,-.042,-2.2826;.436,.9114,-1.1106;1.4886,-1.006,.2208;-2.067,.2857,2.2339;-1.9456,-.184,1.3803;-1.5687,-.9841,-.1163;-1.1847,-.3401,-.7564;-2.8646,.8102,2.114;-2.3011,-1.4043,-.5776;1.2063,-1.9192,.0404;.2394,-1.8557,.0817;1.1564,-1.5995,-2.7377;2.0177,-1.2494,-2.9844;1.2452,-1.8099,-1.7859;1.5814,.903,.3306;1.0407,1.3247,1.042;2.3859,1.4261,.2651;-.0018,2.0375,2.1792;-.3519,2.7995,1.7066;-.763,1.4128,2.2291; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1543 GEPOL Volume 821.8358 GEPOL Surface-area 665.7314 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00756557 384.92443039 -918.93199596 -1502.74619730 583.81420134 -0.06326532 -1064.67049839 530.66293282 2.00630274 34.999965960231 34.999965960231 69.999931920462 -35.076402958865 -3.125022486872 -38.201425445736 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 -530.3153 -530.1770 -530.0743 -530.0656 -530.0102 -529.9881 -529.8640 -30.5136 -30.2386 -30.1985 -29.9603 -29.8357 -29.6653 -29.5058 -16.1575 -16.0292 -15.9282 -15.8294 -15.8099 -15.6287 -15.5260 -13.2803 -12.9044 -12.3810 -12.2796 -12.1965 -12.0425 -11.5168 -10.1931 -10.1197 -9.9907 -9.9686 -9.9284 -9.8308 -9.8062 2.9773 4.2090 4.4215 4.9383 5.5623 6.1423 6.5669 7.8371 7.9519 8.5284 8.9075 9.0431 9.5468 9.8644 22.1961 22.4715 23.2010 23.8015 24.0002 24.0945 24.8903 24.9897 25.3356 25.5638 26.1829 26.8322 26.9065 27.1953 27.4058 27.8482 28.2768 28.7146 29.2344 29.9142 30.0648 30.8377 31.4617 31.6405 31.8610 32.6905 33.0231 33.3933 33.5995 34.1850 34.3769 36.4132 37.2400 37.7899 39.0615 46.5640 47.6244 47.7876 48.2294 48.2838 48.3833 48.4119 48.4521 48.6310 48.6773 48.7207 48.7946 48.8744 48.9075 49.0230 49.2882 49.3626 49.4412 49.4845 50.0386 51.0086 51.8815 52.7699 53.3950 53.8051 54.2690 55.0317 55.5314 67.2920 67.9045 68.3893 68.8640 69.3510 69.9250 70.0227 73.3885 73.6003 73.9597 74.5081 74.6241 75.2046 75.8049 687.1442 688.3297 691.7662 693.0680 694.5007 695.2830 696.3811 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 -0.937439 0.443670 0.450290 0.452170 -0.914250 0.464885 -0.897745 0.461136 0.459235 0.468451 -0.923587 0.447935 -0.912968 0.456297 0.448654 -0.904652 0.468262 0.464962 -0.915450 0.458242 0.461900 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 8.9374 0.5563 0.5497 0.5478 8.9143 0.5351 8.8977 0.5389 0.5408 0.5315 8.9236 0.5521 8.9130 0.5437 0.5513 8.9047 0.5317 0.5350 8.9154 0.5418 0.5381 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 -0.9374 0.4437 0.4503 0.4522 -0.9143 0.4649 -0.8977 0.4611 0.4592 0.4685 -0.9236 0.4479 -0.9130 0.4563 0.4487 -0.9047 0.4683 0.4650 -0.9154 0.4582 0.4619 1.6052 0.8284 0.8202 0.8156 1.6295 0.8080 1.6793 0.8147 0.7737 0.7657 1.6170 0.8145 1.6181 0.7764 0.8259 1.6714 0.8067 0.7687 1.6284 0.7743 0.8138 1.6052 0.8284 0.8202 0.8156 1.6295 0.8080 1.6793 0.8147 0.7737 0.7657 1.6170 0.8145 1.6181 0.7764 0.8259 1.6714 0.8067 0.7687 1.6284 0.7743 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6961 0.6925 0.1710 0.1334 0.1269 0.7084 0.1063 0.6625 0.7742 0.1631 0.1445 0.6402 0.7643 0.7232 0.1458 0.7781 0.6787 0.6346 0.7668 0.1703 0.7746 0.6517 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 14 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007311300 -533.956661727193 -0.43453 -0.10983 -0.54436 1.63541 0.07297 1.70838 -0.59720 0.16356 -0.43363 1.84470 4.68886