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:-.7931,1.9551,-.688;-.1976,2.1103,.0753;-.2314,1.4974,-1.3462;1.5995,.3886,-1.924;-.4535,-1.8161,-1.3145;-1.117,-1.3424,-.7621;-1.9532,-.249,.277;-2.9138,-.2091,.2424;-.8961,-2.5912,-1.6733;-1.623,.613,-.0872;.779,.4162,-2.4248;.3339,-.4186,-2.1846;1.6861,-1.8648,.423;1.7838,-2.7525,.7793;.9619,-1.9393,-.2304;.168,-.3986,2.2092;.7624,-.9274,1.6358;-.674,-.4018,1.7262;.8172,2.1688,1.5602;.2903,2.7149,2.1515;.6301,1.2454,1.8475; 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 392.8470163239 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 3.322e-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 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:-.7931,1.9551,-.688;-.1976,2.1103,.0753;-.2314,1.4974,-1.3462;1.5995,.3886,-1.924;-.4535,-1.8161,-1.3145;-1.117,-1.3424,-.7621;-1.9532,-.249,.277;-2.9138,-.2091,.2424;-.8961,-2.5912,-1.6733;-1.623,.613,-.0872;.779,.4162,-2.4248;.3339,-.4186,-2.1846;1.6861,-1.8648,.423;1.7838,-2.7525,.7793;.9619,-1.9393,-.2304;.168,-.3986,2.2092;.7624,-.9274,1.6358;-.674,-.4018,1.7262;.8172,2.1688,1.5602;.2903,2.7149,2.1515;.6301,1.2454,1.8475; 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 1528 GEPOL Volume 820.8874 GEPOL Surface-area 662.9812 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00970904 392.84701632 -926.85672536 -1518.61232597 591.75560061 -0.06295730 -1064.68050456 530.67079552 2.00629187 34.999980136538 34.999980136538 69.999960273076 -35.079116224117 -3.126885172335 -38.206001396451 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 -530.3686 -530.2689 -530.1101 -530.0766 -529.9541 -529.8472 -529.7871 -30.5849 -30.1870 -30.1403 -30.0636 -29.8436 -29.6389 -29.3740 -16.4980 -16.0614 -15.8487 -15.7770 -15.7359 -15.6202 -15.5760 -13.3174 -12.7767 -12.5339 -12.2895 -12.1375 -11.9244 -11.4802 -10.2903 -10.1305 -9.9865 -9.9672 -9.8874 -9.7921 -9.7310 2.9288 4.3325 4.5716 4.8451 5.2292 6.5161 6.7622 7.8119 8.5513 8.6248 9.0579 9.1994 9.6193 9.8619 22.3982 22.6839 23.0694 23.7125 23.9175 24.4611 24.5290 25.0437 25.5070 25.7382 25.9682 26.5056 26.8228 27.1207 27.8255 28.0580 28.4139 28.9426 29.0396 29.5263 30.5933 31.1662 31.2744 31.7546 31.9233 32.1202 33.0564 33.2927 33.9782 34.4908 35.2710 35.8169 38.0594 39.1691 39.9528 45.5709 47.7958 48.1491 48.2590 48.2884 48.3539 48.4052 48.5678 48.6003 48.6453 48.7542 48.7947 48.8165 48.9058 49.0531 49.1318 49.3453 49.4261 49.5486 50.0039 51.1752 51.9992 53.1209 53.6586 54.1458 54.4057 54.7611 55.7280 67.5039 68.2305 68.8101 69.6321 69.7434 70.2277 70.7675 73.2932 73.6872 74.4414 74.6183 74.9368 75.0313 75.1844 685.8446 691.0946 691.4701 693.0024 694.6735 695.4192 696.6114 -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 -0.947503 0.447610 0.448103 0.457745 -0.898210 0.473272 -0.904234 0.469507 0.473043 0.465636 -0.907148 0.461153 -0.912419 0.459421 0.461933 -0.939281 0.450676 0.448595 -0.918145 0.455821 0.454426 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 8.9475 0.5524 0.5519 0.5423 8.8982 0.5267 8.9042 0.5305 0.5270 0.5344 8.9071 0.5388 8.9124 0.5406 0.5381 8.9393 0.5493 0.5514 8.9181 0.5442 0.5456 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 -0.9475 0.4476 0.4481 0.4577 -0.8982 0.4733 -0.9042 0.4695 0.4730 0.4656 -0.9071 0.4612 -0.9124 0.4594 0.4619 -0.9393 0.4507 0.4486 -0.9181 0.4558 0.4544 1.5934 0.8273 0.8249 0.7755 1.6875 0.7977 1.6749 0.7654 0.7626 0.8096 1.6332 0.8087 1.6275 0.7737 0.8093 1.6015 0.8237 0.8169 1.6173 0.7761 0.8223 1.5934 0.8273 0.8249 0.7755 1.6875 0.7977 1.6749 0.7654 0.7626 0.8096 1.6332 0.8087 1.6275 0.7737 0.8093 1.6015 0.8237 0.8169 1.6173 0.7761 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6762 0.6845 0.1848 0.1514 0.1419 0.7751 0.6397 0.7594 0.1208 0.1313 0.1532 0.7626 0.6212 0.1010 0.6869 0.7750 0.6738 0.1491 0.6770 0.7145 0.1640 0.7780 0.6576 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 11 4 14 5 6 6 7 6 9 6 17 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007511393 -533.957555487259 -1.49154 -0.11669 -1.60823 -2.02738 -0.33393 -2.36131 0.13800 -0.19253 -0.05453 2.85747 7.26312 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:-.7948,1.9573,-.6884;-.1998,2.1113,.0755;-.2328,1.5002,-1.3462;1.5996,.3945,-1.9296;-.4525,-1.8161,-1.3165;-1.1141,-1.3438,-.7605;-1.9533,-.2491,.2765;-2.914,-.2102,.2406;-.8967,-2.5898,-1.6765;-1.6236,.6144,-.0841;.775,.4167,-2.4254;.3383,-.422,-2.1849;1.6877,-1.8691,.4237;1.7802,-2.7557,.7848;.9618,-1.9433,-.2278;.169,-.3988,2.2092;.7634,-.9277,1.6361;-.6729,-.4021,1.7262;.817,2.1694,1.5596;.2925,2.7161,2.1523;.6295,1.2465,1.8475; 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 392.7081749084 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 3.326e-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 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:-.7948,1.9573,-.6884;-.1998,2.1113,.0755;-.2328,1.5002,-1.3462;1.5996,.3945,-1.9296;-.4525,-1.8161,-1.3165;-1.1141,-1.3438,-.7605;-1.9533,-.2491,.2765;-2.914,-.2102,.2406;-.8967,-2.5898,-1.6765;-1.6236,.6144,-.0841;.775,.4167,-2.4254;.3383,-.422,-2.1849;1.6877,-1.8691,.4237;1.7802,-2.7557,.7848;.9618,-1.9433,-.2278;.169,-.3988,2.2092;.7634,-.9277,1.6361;-.6729,-.4021,1.7262;.817,2.1694,1.5596;.2925,2.7161,2.1523;.6295,1.2465,1.8475; 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 1526 GEPOL Volume 821.1107 GEPOL Surface-area 663.1798 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00959703 392.70817491 -926.71777194 -1518.33876072 591.62098878 -0.06297963 -1064.67812610 530.66852906 2.00629596 34.999984186656 34.999984186656 69.999968373312 -35.079037740182 -3.126812701625 -38.205850441807 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 -530.3701 -530.2671 -530.0936 -530.0670 -529.9570 -529.8507 -529.7918 -30.5823 -30.1876 -30.1364 -30.0583 -29.8428 -29.6407 -29.3773 -16.4943 -16.0604 -15.8402 -15.7730 -15.7379 -15.6210 -15.5783 -13.3136 -12.7750 -12.5311 -12.2897 -12.1373 -11.9232 -11.4808 -10.2917 -10.1280 -9.9821 -9.9654 -9.8879 -9.7932 -9.7335 2.9291 4.3312 4.5708 4.8389 5.2276 6.5120 6.7612 7.8140 8.5449 8.6296 9.0572 9.1921 9.6145 9.8602 22.4039 22.6958 23.0661 23.7119 23.9201 24.4613 24.5243 25.0487 25.5079 25.7520 25.9716 26.5064 26.8254 27.1244 27.8257 28.0584 28.4107 28.9392 29.0414 29.5181 30.5941 31.1616 31.2613 31.7485 31.9217 32.1243 33.0643 33.2874 33.9594 34.4791 35.2509 35.8076 38.0553 39.1624 39.9614 45.5644 47.8031 48.1493 48.2553 48.2902 48.3531 48.4060 48.5688 48.5988 48.6465 48.7527 48.7992 48.8182 48.9063 49.0531 49.1306 49.3427 49.4272 49.5469 50.0039 51.1779 51.9928 53.1194 53.6681 54.1469 54.4117 54.7645 55.7372 67.5239 68.2276 68.7960 69.6137 69.7342 70.2295 70.7669 73.2709 73.6822 74.4172 74.6041 74.9708 75.0126 75.1718 685.8436 691.0973 691.4710 692.9983 694.6692 695.4106 696.6008 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 -0.947605 0.447632 0.448069 0.457719 -0.898184 0.473251 -0.904187 0.469532 0.473031 0.465588 -0.907195 0.461135 -0.912310 0.459408 0.461848 -0.939126 0.450606 0.448641 -0.918129 0.455825 0.454451 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 8.9476 0.5524 0.5519 0.5423 8.8982 0.5267 8.9042 0.5305 0.5270 0.5344 8.9072 0.5389 8.9123 0.5406 0.5382 8.9391 0.5494 0.5514 8.9181 0.5442 0.5455 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 -0.9476 0.4476 0.4481 0.4577 -0.8982 0.4733 -0.9042 0.4695 0.4730 0.4656 -0.9072 0.4611 -0.9123 0.4594 0.4618 -0.9391 0.4506 0.4486 -0.9181 0.4558 0.4545 1.5933 0.8273 0.8249 0.7755 1.6875 0.7977 1.6749 0.7654 0.7626 0.8097 1.6331 0.8087 1.6275 0.7737 0.8094 1.6016 0.8237 0.8168 1.6173 0.7761 0.8223 1.5933 0.8273 0.8249 0.7755 1.6875 0.7977 1.6749 0.7654 0.7626 0.8097 1.6331 0.8087 1.6275 0.7737 0.8094 1.6016 0.8237 0.8168 1.6173 0.7761 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6763 0.6846 0.1845 0.1513 0.1418 0.7751 0.6399 0.7594 0.1210 0.1310 0.1530 0.7626 0.6216 0.1008 0.6868 0.7750 0.6742 0.1489 0.6773 0.7146 0.1639 0.7780 0.6578 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 11 4 14 5 6 6 7 6 9 6 17 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007504966 -533.957489443305 -1.48562 -0.11656 -1.60217 -2.02438 -0.33423 -2.35861 0.14628 -0.19111 -0.04483 2.85167 7.24837 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:-.7964,1.9601,-.6889;-.2006,2.1131,.0744;-.2353,1.5032,-1.3473;1.5978,.3941,-1.929;-.45,-1.8158,-1.3176;-1.1124,-1.342,-.7637;-1.9525,-.2493,.2776;-2.9133,-.2121,.2419;-.8948,-2.5887,-1.6787;-1.6249,.6128,-.0874;.7749,.4179,-2.4285;.3325,-.4169,-2.1863;1.6877,-1.8747,.4289;1.7785,-2.7627,.7875;.9648,-1.9475,-.226;.1702,-.3978,2.2105;.764,-.929,1.6392;-.6716,-.402,1.7273;.8174,2.1714,1.5593;.2921,2.7167,2.1525;.6313,1.2481,1.8464; 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 392.4821448257 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 3.336e-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 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:-.7964,1.9601,-.6889;-.2006,2.1131,.0744;-.2353,1.5032,-1.3473;1.5978,.3941,-1.929;-.45,-1.8158,-1.3176;-1.1124,-1.342,-.7637;-1.9525,-.2493,.2776;-2.9133,-.2121,.2419;-.8948,-2.5887,-1.6787;-1.6249,.6128,-.0874;.7749,.4179,-2.4285;.3325,-.4169,-2.1863;1.6877,-1.8747,.4289;1.7785,-2.7627,.7875;.9648,-1.9475,-.226;.1702,-.3978,2.2105;.764,-.929,1.6392;-.6716,-.402,1.7273;.8174,2.1714,1.5593;.2921,2.7167,2.1525;.6313,1.2481,1.8464; 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 1527 GEPOL Volume 821.3158 GEPOL Surface-area 663.5004 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00960668 392.48214483 -926.49175151 -1517.88211843 591.39036692 -0.06306343 -1064.67742762 530.66782093 2.00629732 34.999984323941 34.999984323941 69.999968647881 -35.078677960118 -3.126671432538 -38.205349392656 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 -530.3694 -530.2710 -530.1020 -530.0840 -529.9563 -529.8494 -529.7898 -30.5813 -30.1879 -30.1385 -30.0586 -29.8449 -29.6429 -29.3805 -16.4926 -16.0588 -15.8425 -15.7710 -15.7387 -15.6212 -15.5784 -13.3123 -12.7759 -12.5323 -12.2913 -12.1389 -11.9224 -11.4838 -10.2898 -10.1323 -9.9838 -9.9690 -9.8899 -9.7945 -9.7344 2.9254 4.3296 4.5692 4.8319 5.2269 6.5105 6.7507 7.8103 8.5394 8.6210 9.0479 9.1875 9.6029 9.8532 22.4097 22.6931 23.0801 23.7123 23.9162 24.4593 24.5265 25.0543 25.5151 25.7520 25.9747 26.5104 26.8230 27.1309 27.8307 28.0432 28.4039 28.9384 29.0358 29.5217 30.5936 31.1505 31.2512 31.7281 31.9106 32.1236 33.0520 33.2749 33.9436 34.4750 35.2459 35.7970 38.0533 39.1588 39.9669 45.5530 47.8030 48.1460 48.2559 48.2861 48.3518 48.4046 48.5644 48.5992 48.6457 48.7530 48.7971 48.8180 48.9043 49.0499 49.1301 49.3406 49.4262 49.5464 50.0006 51.1777 51.9986 53.1195 53.6764 54.1482 54.4173 54.7628 55.7353 67.5112 68.2074 68.7698 69.6035 69.7148 70.2103 70.7434 73.2804 73.6824 74.4152 74.5731 74.9149 74.9985 75.1566 685.8332 691.0823 691.4563 692.9878 694.6505 695.3906 696.5799 -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 -0.947358 0.447595 0.447984 0.457774 -0.898077 0.473203 -0.904067 0.469550 0.473008 0.465545 -0.907467 0.461028 -0.912195 0.459482 0.461722 -0.939099 0.450558 0.448626 -0.918073 0.455847 0.454414 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 8.9474 0.5524 0.5520 0.5422 8.8981 0.5268 8.9041 0.5304 0.5270 0.5345 8.9075 0.5390 8.9122 0.5405 0.5383 8.9391 0.5494 0.5514 8.9181 0.5442 0.5456 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 -0.9474 0.4476 0.4480 0.4578 -0.8981 0.4732 -0.9041 0.4696 0.4730 0.4655 -0.9075 0.4610 -0.9122 0.4595 0.4617 -0.9391 0.4506 0.4486 -0.9181 0.4558 0.4544 1.5934 0.8273 0.8249 0.7755 1.6876 0.7977 1.6750 0.7654 0.7626 0.8097 1.6325 0.8089 1.6276 0.7737 0.8094 1.6015 0.8238 0.8168 1.6173 0.7760 0.8223 1.5934 0.8273 0.8249 0.7755 1.6876 0.7977 1.6750 0.7654 0.7626 0.8097 1.6325 0.8089 1.6276 0.7737 0.8094 1.6015 0.8238 0.8168 1.6173 0.7760 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6766 0.6851 0.1841 0.1511 0.1413 0.7751 0.6402 0.7594 0.1211 0.1308 0.1527 0.7626 0.6221 0.1007 0.6868 0.7750 0.6746 0.1487 0.6775 0.7147 0.1636 0.7780 0.6581 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 11 4 14 5 6 6 7 6 9 6 17 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007497001 -533.957574277595 -1.49397 -0.11718 -1.61115 -2.02806 -0.33453 -2.36259 0.13995 -0.18999 -0.05004 2.86010 7.26979 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:-.7992,1.9636,-.6889;-.2023,2.1174,.0733;-.239,1.5063,-1.3476;1.5965,.3983,-1.9342;-.4472,-1.8155,-1.3196;-1.1101,-1.3416,-.7667;-1.9518,-.2507,.2771;-2.9126,-.2138,.241;-.8927,-2.5872,-1.6825;-1.625,.6128,-.0845;.772,.4209,-2.4307;.3321,-.4155,-2.1886;1.6878,-1.8829,.4334;1.7769,-2.7704,.7934;.9644,-1.9558,-.2206;.1714,-.3983,2.212;.7656,-.9285,1.6406;-.6701,-.4022,1.7282;.818,2.1724,1.5586;.2939,2.7193,2.1514;.631,1.25,1.8471; 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 392.2250779272 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 3.342e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 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:-.7992,1.9636,-.6889;-.2023,2.1174,.0733;-.239,1.5063,-1.3476;1.5965,.3983,-1.9342;-.4472,-1.8155,-1.3196;-1.1101,-1.3416,-.7667;-1.9518,-.2507,.2771;-2.9126,-.2138,.241;-.8927,-2.5872,-1.6825;-1.625,.6128,-.0845;.772,.4209,-2.4307;.3321,-.4155,-2.1886;1.6878,-1.8829,.4334;1.7769,-2.7704,.7934;.9644,-1.9558,-.2206;.1714,-.3983,2.212;.7656,-.9285,1.6406;-.6701,-.4022,1.7282;.818,2.1724,1.5586;.2939,2.7193,2.1514;.631,1.25,1.8471; 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 1530 GEPOL Volume 821.5453 GEPOL Surface-area 663.7392 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00951266 392.22507793 -926.23459059 -1517.37070007 591.13610948 -0.06306850 -1064.67718270 530.66767004 2.00629743 34.999989139355 34.999989139355 69.999978278710 -35.078673924087 -3.126544175264 -38.205218099351 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 -530.3747 -530.2740 -530.0966 -530.0738 -529.9561 -529.8506 -529.7926 -30.5812 -30.1887 -30.1374 -30.0578 -29.8460 -29.6447 -29.3837 -16.4906 -16.0587 -15.8407 -15.7700 -15.7381 -15.6220 -15.5784 -13.3095 -12.7733 -12.5313 -12.2921 -12.1369 -11.9231 -11.4864 -10.2904 -10.1352 -9.9827 -9.9695 -9.8900 -9.7952 -9.7349 2.9253 4.3273 4.5702 4.8246 5.2270 6.5058 6.7454 7.8079 8.5322 8.6139 9.0405 9.1822 9.5959 9.8440 22.4173 22.7015 23.0838 23.7190 23.9186 24.4606 24.5259 25.0621 25.5215 25.7671 25.9806 26.5137 26.8265 27.1379 27.8288 28.0343 28.4001 28.9305 29.0320 29.5211 30.5892 31.1463 31.2301 31.7128 31.9059 32.1181 33.0543 33.2603 33.9218 34.4603 35.2213 35.7887 38.0455 39.1502 39.9620 45.5418 47.8087 48.1447 48.2532 48.2843 48.3468 48.4029 48.5639 48.5991 48.6431 48.7541 48.7978 48.8192 48.9031 49.0468 49.1292 49.3368 49.4262 49.5448 50.0005 51.1779 52.0082 53.1197 53.6879 54.1436 54.4225 54.7617 55.7295 67.5203 68.1938 68.7552 69.5855 69.7078 70.2037 70.7245 73.2699 73.6777 74.3871 74.5513 74.8937 74.9851 75.1378 685.8273 691.0715 691.4472 692.9736 694.6355 695.3734 696.5560 -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 -0.947229 0.447548 0.447892 0.457657 -0.897951 0.473137 -0.903907 0.469582 0.472977 0.465434 -0.907556 0.460993 -0.912008 0.459441 0.461589 -0.938978 0.450520 0.448611 -0.917986 0.455849 0.454384 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 8.9472 0.5525 0.5521 0.5423 8.8980 0.5269 8.9039 0.5304 0.5270 0.5346 8.9076 0.5390 8.9120 0.5406 0.5384 8.9390 0.5495 0.5514 8.9180 0.5442 0.5456 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 -0.9472 0.4475 0.4479 0.4577 -0.8980 0.4731 -0.9039 0.4696 0.4730 0.4654 -0.9076 0.4610 -0.9120 0.4594 0.4616 -0.9390 0.4505 0.4486 -0.9180 0.4558 0.4544 1.5935 0.8273 0.8250 0.7755 1.6878 0.7978 1.6751 0.7653 0.7626 0.8098 1.6322 0.8090 1.6277 0.7737 0.8095 1.6015 0.8238 0.8168 1.6173 0.7760 0.8223 1.5935 0.8273 0.8250 0.7755 1.6878 0.7978 1.6751 0.7653 0.7626 0.8098 1.6322 0.8090 1.6277 0.7737 0.8095 1.6015 0.8238 0.8168 1.6173 0.7760 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6769 0.6855 0.1836 0.1508 0.1411 0.7753 0.6405 0.7594 0.1213 0.1304 0.1525 0.7626 0.6227 0.1005 0.6868 0.7750 0.6752 0.1484 0.6779 0.7148 0.1632 0.7780 0.6585 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 11 4 14 5 6 6 7 6 9 6 17 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007485704 -533.957570558361 -1.49274 -0.11699 -1.60973 -2.02278 -0.33478 -2.35756 0.13880 -0.18852 -0.04972 2.85514 7.25719 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:-.8055,1.9719,-.6903;-.2098,2.1247,.0727;-.2442,1.5162,-1.3488;1.5913,.4117,-1.9454;-.4413,-1.8138,-1.3242;-1.1016,-1.3458,-.764;-1.9494,-.2519,.2769;-2.9103,-.2187,.2393;-.8887,-2.5826,-1.6909;-1.6267,.6119,-.0853;.7645,.4278,-2.4372;.3325,-.4125,-2.1934;1.6877,-1.9027,.4456;1.7666,-2.7908,.8067;.9687,-1.9698,-.2133;.1751,-.3952,2.2137;.7661,-.9348,1.648;-.6671,-.4014,1.7314;.819,2.1782,1.5556;.2961,2.7219,2.1526;.6367,1.2546,1.8424; 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 391.6396316941 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 3.358e-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:-.8055,1.9719,-.6903;-.2098,2.1247,.0727;-.2442,1.5162,-1.3488;1.5913,.4117,-1.9454;-.4413,-1.8138,-1.3242;-1.1016,-1.3458,-.764;-1.9494,-.2519,.2769;-2.9103,-.2187,.2393;-.8887,-2.5826,-1.6909;-1.6267,.6119,-.0853;.7645,.4278,-2.4372;.3325,-.4125,-2.1934;1.6877,-1.9027,.4456;1.7666,-2.7908,.8067;.9687,-1.9698,-.2133;.1751,-.3952,2.2137;.7661,-.9348,1.648;-.6671,-.4014,1.7314;.819,2.1782,1.5556;.2961,2.7219,2.1526;.6367,1.2546,1.8424; 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 1530 GEPOL Volume 822.1267 GEPOL Surface-area 664.5272 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00932672 391.63963169 -925.64895842 -1516.20596068 590.55700226 -0.06312278 -1064.67780330 530.66847658 2.00629555 34.999995072185 34.999995072185 69.999990144371 -35.078680623964 -3.126270714021 -38.204951337985 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 -530.3734 -530.2752 -530.0909 -530.0824 -529.9588 -529.8533 -529.7913 -30.5788 -30.1886 -30.1379 -30.0564 -29.8490 -29.6479 -29.3889 -16.4834 -16.0569 -15.8384 -15.7691 -15.7394 -15.6213 -15.5800 -13.3048 -12.7736 -12.5291 -12.2934 -12.1361 -11.9217 -11.4900 -10.2942 -10.1330 -9.9819 -9.9718 -9.8934 -9.7967 -9.7371 2.9245 4.3232 4.5735 4.8062 5.2299 6.4962 6.7354 7.8018 8.5128 8.6016 9.0263 9.1646 9.5784 9.8263 22.4319 22.7184 23.0872 23.7260 23.9191 24.4648 24.5222 25.0757 25.5343 25.7864 25.9913 26.5227 26.8246 27.1554 27.8365 28.0069 28.3834 28.9175 29.0268 29.5086 30.5979 31.1357 31.1980 31.6761 31.8740 32.1158 33.0432 33.2261 33.8787 34.4265 35.1816 35.7648 38.0268 39.1330 39.9842 45.5168 47.8183 48.1438 48.2495 48.2808 48.3408 48.4001 48.5593 48.5960 48.6437 48.7503 48.7978 48.8211 48.9016 49.0437 49.1261 49.3282 49.4247 49.5446 49.9962 51.1782 52.0069 53.1143 53.7138 54.1476 54.4364 54.7631 55.7256 67.5514 68.1485 68.6904 69.5431 69.6654 70.1904 70.6916 73.2467 73.6602 74.3491 74.4948 74.8721 74.9499 75.1089 685.8140 691.0449 691.4200 692.9365 694.5932 695.3263 696.5133 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 -0.946822 0.447381 0.447643 0.457505 -0.897477 0.472938 -0.903522 0.469593 0.472814 0.465023 -0.907846 0.460820 -0.911528 0.459518 0.461114 -0.938582 0.450422 0.448600 -0.917790 0.455925 0.454270 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 8.9468 0.5526 0.5524 0.5425 8.8975 0.5271 8.9035 0.5304 0.5272 0.5350 8.9078 0.5392 8.9115 0.5405 0.5389 8.9386 0.5496 0.5514 8.9178 0.5441 0.5457 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 -0.9468 0.4474 0.4476 0.4575 -0.8975 0.4729 -0.9035 0.4696 0.4728 0.4650 -0.9078 0.4608 -0.9115 0.4595 0.4611 -0.9386 0.4504 0.4486 -0.9178 0.4559 0.4543 1.5936 0.8274 0.8251 0.7755 1.6883 0.7980 1.6752 0.7653 0.7627 0.8104 1.6315 0.8093 1.6279 0.7736 0.8098 1.6018 0.8238 0.8166 1.6174 0.7760 0.8224 1.5936 0.8274 0.8251 0.7755 1.6883 0.7980 1.6752 0.7653 0.7627 0.8104 1.6315 0.8093 1.6279 0.7736 0.8098 1.6018 0.8238 0.8166 1.6174 0.7760 0.8224 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6777 0.6863 0.1825 0.1501 0.1404 0.7756 0.6414 0.7596 0.1218 0.1294 0.1517 0.7626 0.6244 0.6867 0.7750 0.6768 0.1475 0.6788 0.7153 0.1623 0.7780 0.6595 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 11 4 14 5 6 6 7 6 9 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007460580 -533.957578361427 -1.49026 -0.11615 -1.60641 -2.03430 -0.33689 -2.37119 0.14310 -0.18421 -0.04111 2.86440 7.28072 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:-.8055,1.9719,-.6903;-.2098,2.1247,.0727;-.2442,1.5162,-1.3488;1.5913,.4117,-1.9454;-.4413,-1.8138,-1.3242;-1.1016,-1.3458,-.764;-1.9494,-.2519,.2769;-2.9103,-.2187,.2393;-.8887,-2.5826,-1.6909;-1.6267,.6119,-.0853;.7645,.4278,-2.4372;.3325,-.4125,-2.1934;1.6877,-1.9027,.4456;1.7666,-2.7908,.8067;.9687,-1.9698,-.2133;.1751,-.3952,2.2137;.7661,-.9348,1.648;-.6671,-.4014,1.7314;.819,2.1782,1.5556;.2961,2.7219,2.1526;.6367,1.2546,1.8424; 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 391.6396316941 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 3.358e-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 0.013 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:-.8055,1.9719,-.6903;-.2098,2.1247,.0727;-.2442,1.5162,-1.3488;1.5913,.4117,-1.9454;-.4413,-1.8138,-1.3242;-1.1016,-1.3458,-.764;-1.9494,-.2519,.2769;-2.9103,-.2187,.2393;-.8887,-2.5826,-1.6909;-1.6267,.6119,-.0853;.7645,.4278,-2.4372;.3325,-.4125,-2.1934;1.6877,-1.9027,.4456;1.7666,-2.7908,.8067;.9687,-1.9698,-.2133;.1751,-.3952,2.2137;.7661,-.9348,1.648;-.6671,-.4014,1.7314;.819,2.1782,1.5556;.2961,2.7219,2.1526;.6367,1.2546,1.8424; 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 1530 GEPOL Volume 822.1267 GEPOL Surface-area 664.5272 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00932136 391.63963169 -925.64895305 -1516.20538318 590.55643013 -0.06312149 -1064.67723895 530.66791760 2.00629660 34.999995073985 34.999995073985 69.999990147969 -35.078665659020 -3.126269580433 -38.204935239453 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 -530.3738 -530.2727 -530.0909 -530.0789 -529.9578 -529.8518 -529.7915 -30.5781 -30.1881 -30.1370 -30.0557 -29.8484 -29.6474 -29.3885 -16.4829 -16.0558 -15.8375 -15.7685 -15.7392 -15.6210 -15.5794 -13.3046 -12.7735 -12.5285 -12.2928 -12.1357 -11.9214 -11.4898 -10.2937 -10.1329 -9.9817 -9.9713 -9.8930 -9.7965 -9.7369 2.9248 4.3233 4.5740 4.8065 5.2301 6.4964 6.7358 7.8019 8.5133 8.6020 9.0267 9.1651 9.5793 9.8270 22.4321 22.7190 23.0875 23.7264 23.9194 24.4650 24.5225 25.0761 25.5346 25.7873 25.9918 26.5229 26.8251 27.1558 27.8370 28.0073 28.3837 28.9179 29.0272 29.5092 30.5982 31.1363 31.1985 31.6764 31.8747 32.1162 33.0436 33.2267 33.8791 34.4270 35.1819 35.7653 38.0274 39.1334 39.9845 45.5173 47.8187 48.1444 48.2500 48.2814 48.3408 48.4005 48.5596 48.5966 48.6441 48.7509 48.7983 48.8213 48.9020 49.0443 49.1264 49.3286 49.4252 49.5447 49.9965 51.1787 52.0074 53.1146 53.7141 54.1479 54.4369 54.7635 55.7259 67.5518 68.1489 68.6908 69.5435 69.6658 70.1906 70.6921 73.2470 73.6609 74.3495 74.4953 74.8726 74.9503 75.1094 685.8150 691.0457 691.4214 692.9378 694.5937 695.3276 696.5140 -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 -0.946801 0.447365 0.447624 0.457514 -0.897462 0.472933 -0.903449 0.469572 0.472803 0.464981 -0.907851 0.460788 -0.911440 0.459481 0.461077 -0.938540 0.450410 0.448577 -0.917749 0.455919 0.454249 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 8.9468 0.5526 0.5524 0.5425 8.8975 0.5271 8.9034 0.5304 0.5272 0.5350 8.9079 0.5392 8.9114 0.5405 0.5389 8.9385 0.5496 0.5514 8.9177 0.5441 0.5458 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 -0.9468 0.4474 0.4476 0.4575 -0.8975 0.4729 -0.9034 0.4696 0.4728 0.4650 -0.9079 0.4608 -0.9114 0.4595 0.4611 -0.9385 0.4504 0.4486 -0.9177 0.4559 0.4542 1.5936 0.8274 0.8252 0.7755 1.6883 0.7980 1.6753 0.7653 0.7627 0.8104 1.6315 0.8093 1.6280 0.7737 0.8098 1.6018 0.8238 0.8166 1.6175 0.7760 0.8224 1.5936 0.8274 0.8252 0.7755 1.6883 0.7980 1.6753 0.7653 0.7627 0.8104 1.6315 0.8093 1.6280 0.7737 0.8098 1.6018 0.8238 0.8166 1.6175 0.7760 0.8224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6778 0.6864 0.1824 0.1501 0.1403 0.7756 0.6415 0.7597 0.1218 0.1294 0.1517 0.7626 0.6245 0.6867 0.7750 0.6769 0.1474 0.6789 0.7154 0.1623 0.7780 0.6596 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 11 4 14 5 6 6 7 6 9 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007460580 -533.957572996636 -1.49026 -0.11598 -1.60624 -2.03430 -0.33677 -2.37107 0.14310 -0.18403 -0.04093 2.86420 7.28023