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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1784,-.4698,1.9506;1.4815,-.5842,2.8569;.4459,.195,1.9884;-2.1611,-.2267,-.4858;1.4972,-.636,-1.3733;-.8761,1.2612,1.8012;-1.4972,.6361,1.3735;-.1964,-2.3716,.5716;.334,-1.792,1.1606;-.5415,1.7956,1.0587;-.1196,-3.2595,.9337;-2.4104,-.6037,.3757;-1.7682,-1.3246,.497;.8761,-1.2609,-1.8014;.5414,-1.7957,-1.0591;.1961,2.3715,-.5715;-.3342,1.7919,-1.1604;.1181,3.2597,-.9326;-1.1785,.47,-1.9507;-1.4812,.5848,-2.8571;-.4461,-.1949,-1.9884;2.4104,.6035,-.3755;1.7685,1.3246,-.4969;2.1608,.2266,.486; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.9090619722 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 3.281e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1784,-.4698,1.9506;1.4815,-.5842,2.8569;.4459,.195,1.9884;-2.1611,-.2267,-.4858;1.4972,-.636,-1.3733;-.8761,1.2612,1.8012;-1.4972,.6361,1.3735;-.1964,-2.3716,.5716;.334,-1.792,1.1606;-.5415,1.7956,1.0587;-.1196,-3.2595,.9337;-2.4104,-.6037,.3757;-1.7682,-1.3246,.497;.8761,-1.2609,-1.8014;.5414,-1.7957,-1.0591;.1961,2.3715,-.5715;-.3342,1.7919,-1.1604;.1181,3.2597,-.9326;-1.1785,.47,-1.9507;-1.4812,.5848,-2.8571;-.4461,-.1949,-1.9884;2.4104,.6035,-.3755;1.7685,1.3246,-.4969;2.1608,.2266,.486; 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 1751 GEPOL Volume 929.1230 GEPOL Surface-area 727.7079 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30842435 509.90906197 -1120.21748632 -1857.27185202 737.05436570 -0.06124271 -1216.74675368 606.43832934 2.00638168 40.000150060169 40.000150060169 80.000300120337 -40.083452186613 -3.576364873094 -43.659817059708 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2976 -530.2973 -530.2779 -530.2776 -529.8965 -529.8960 -529.8644 -529.8641 -30.5818 -30.3682 -30.1801 -29.9924 -29.9669 -29.7894 -29.6095 -29.4067 -16.3946 -16.3402 -15.9611 -15.9257 -15.7037 -15.6118 -15.6038 -15.5671 -13.3865 -12.8961 -12.6971 -12.4610 -12.2859 -12.0504 -11.8605 -11.3512 -10.2284 -10.2092 -10.1081 -10.0865 -9.9152 -9.8678 -9.7698 -9.7549 2.8006 4.0545 4.4598 5.1007 5.4556 5.9295 6.9419 7.4422 7.8140 8.6073 8.7455 8.9479 9.2059 9.2613 9.4220 9.7846 22.4484 22.7499 23.0045 23.1649 23.5521 23.7724 24.8925 24.9563 25.0628 25.2248 25.9186 26.1464 26.6496 26.7290 26.8487 27.6345 28.2662 28.3398 28.4091 29.5281 29.5316 29.9893 30.3220 30.5759 30.5837 30.8802 31.4900 31.9840 32.3410 32.4186 33.7322 33.8806 34.1888 35.3470 35.8781 37.6836 38.0042 38.7066 38.7269 40.8001 45.1485 47.7463 48.0890 48.2773 48.2780 48.2974 48.3756 48.3870 48.5438 48.5728 48.6006 48.6854 48.7796 48.8385 48.9362 48.9418 49.0576 49.1915 49.4195 49.5262 49.9474 49.9929 51.5614 52.0139 52.8467 53.1107 53.5354 53.6854 54.6366 54.9594 55.1534 56.3070 67.7480 68.4289 69.1174 69.3173 69.4419 69.9352 70.2657 70.4478 73.4738 73.5455 74.0554 74.1816 74.4924 74.5678 74.7401 75.1596 685.4644 690.7499 692.4686 692.7178 694.0688 694.5268 695.6846 696.3662 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.899836 0.469616 0.466464 0.450387 0.446336 -0.938109 0.446322 -0.897935 0.468664 0.451825 0.468694 -0.934901 0.448770 -0.938068 0.451822 -0.897942 0.468667 0.468693 -0.899837 0.469613 0.466465 -0.934886 0.448772 0.450404 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8998 0.5304 0.5335 0.5496 0.5537 8.9381 0.5537 8.8979 0.5313 0.5482 0.5313 8.9349 0.5512 8.9381 0.5482 8.8979 0.5313 0.5313 8.8998 0.5304 0.5335 8.9349 0.5512 0.5496 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8998 0.4696 0.4665 0.4504 0.4463 -0.9381 0.4463 -0.8979 0.4687 0.4518 0.4687 -0.9349 0.4488 -0.9381 0.4518 -0.8979 0.4687 0.4687 -0.8998 0.4696 0.4665 -0.9349 0.4488 0.4504 1.6827 0.7651 0.8084 0.8171 0.8284 1.6054 0.8284 1.6805 0.8016 0.8171 0.7662 1.6036 0.8197 1.6054 0.8170 1.6805 0.8016 0.7662 1.6827 0.7651 0.8084 1.6036 0.8197 0.8172 1.6827 0.7651 0.8084 0.8171 0.8284 1.6054 0.8284 1.6805 0.8016 0.8171 0.7662 1.6036 0.8197 1.6054 0.8170 1.6805 0.8016 0.7662 1.6827 0.7651 0.8084 1.6036 0.8197 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7629 0.6270 0.1448 0.1102 0.1782 0.7072 0.1102 0.6809 0.1488 0.6809 0.7000 0.1488 0.6516 0.7637 0.1147 0.1172 0.1173 0.7055 0.7002 0.1782 0.6516 0.7637 0.1146 0.1448 0.7629 0.6270 0.7056 0.7071 0 1 0 2 0 8 0 23 2 5 3 11 3 18 4 13 4 21 5 6 5 9 6 11 7 8 7 10 7 12 7 14 9 15 11 12 13 14 13 20 15 16 15 17 15 22 16 18 18 19 18 20 21 22 21 23 -0.009623944 -610.242718385377 -0.00087 0.00016 -0.00071 0.00032 -0.00007 0.00025 0.00055 -0.00012 0.00043 0.00087 0.00221 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1772,-.4698,1.9496;1.4795,-.585,2.8558;.4458,.1961,1.9869;-2.1609,-.2283,-.4861;1.4985,-.6377,-1.3736;-.8753,1.261,1.8011;-1.4987,.6379,1.3736;-.1974,-2.3704,.5711;.336,-1.791,1.1577;-.5417,1.7958,1.0582;-.1182,-3.2584,.9326;-2.4121,-.6035,.3755;-1.7695,-1.3237,.4996;.8753,-1.2609,-1.8012;.5418,-1.7958,-1.0584;.1971,2.3704,-.5709;-.3362,1.7909,-1.1576;.1168,3.2586,-.9316;-1.1774,.4699,-1.9497;-1.4793,.5856,-2.8559;-.4457,-.1958,-1.9871;2.412,.6033,-.3753;1.7698,1.3237,-.4994;2.1605,.2282,.4863; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.9824335586 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 3.274e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1772,-.4698,1.9496;1.4795,-.585,2.8558;.4458,.1961,1.9869;-2.1609,-.2283,-.4861;1.4985,-.6377,-1.3736;-.8753,1.261,1.8011;-1.4987,.6379,1.3736;-.1974,-2.3704,.5711;.336,-1.791,1.1577;-.5417,1.7958,1.0582;-.1182,-3.2584,.9326;-2.4121,-.6035,.3755;-1.7695,-1.3237,.4996;.8753,-1.2609,-1.8012;.5418,-1.7958,-1.0584;.1971,2.3704,-.5709;-.3362,1.7909,-1.1576;.1168,3.2586,-.9316;-1.1774,.4699,-1.9497;-1.4793,.5856,-2.8559;-.4457,-.1958,-1.9871;2.412,.6033,-.3753;1.7698,1.3237,-.4994;2.1605,.2282,.4863; 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 1752 GEPOL Volume 928.9783 GEPOL Surface-area 727.5885 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30845742 509.98243356 -1120.29089098 -1857.41573123 737.12484025 -0.06119614 -1216.74894727 606.44048984 2.00637815 40.000151465538 40.000151465538 80.000302931075 -40.083639912116 -3.576423252074 -43.660063164190 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3042 -530.3038 -530.2771 -530.2767 -529.8986 -529.8982 -529.8587 -529.8579 -30.5844 -30.3714 -30.1816 -29.9911 -29.9675 -29.7892 -29.6103 -29.4071 -16.3954 -16.3419 -15.9634 -15.9300 -15.7023 -15.6090 -15.6013 -15.5635 -13.3894 -12.8971 -12.7019 -12.4604 -12.2870 -12.0525 -11.8606 -11.3509 -10.2317 -10.2119 -10.1067 -10.0848 -9.9168 -9.8696 -9.7678 -9.7529 2.8018 4.0566 4.4618 5.1030 5.4533 5.9295 6.9446 7.4421 7.8175 8.6116 8.7435 8.9488 9.2130 9.2609 9.4192 9.7937 22.4432 22.7484 23.0055 23.1584 23.5512 23.7722 24.8904 24.9530 25.0616 25.2282 25.9234 26.1447 26.6500 26.7294 26.8461 27.6408 28.2662 28.3443 28.4103 29.5296 29.5356 29.9807 30.3218 30.5785 30.5940 30.8782 31.4943 31.9870 32.3458 32.4228 33.7379 33.8779 34.1846 35.3632 35.8800 37.6888 38.0058 38.7023 38.7158 40.8092 45.1514 47.7499 48.0862 48.2733 48.2759 48.2948 48.3717 48.3866 48.5410 48.5706 48.5966 48.6850 48.7799 48.8401 48.9376 48.9448 49.0596 49.1862 49.4213 49.5270 49.9445 49.9941 51.5634 52.0036 52.8433 53.1019 53.5328 53.6869 54.6246 54.9681 55.1471 56.3098 67.7534 68.4308 69.1166 69.3321 69.4475 69.9264 70.2833 70.4515 73.4834 73.5351 74.0671 74.1737 74.4790 74.5827 74.7805 75.1729 685.4668 690.7565 692.4650 692.7264 694.0769 694.5313 695.6879 696.3709 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.899934 0.469611 0.466533 0.450363 0.446318 -0.937960 0.446301 -0.897988 0.468698 0.451869 0.468667 -0.934930 0.448734 -0.937924 0.451863 -0.897994 0.468696 0.468665 -0.899932 0.469607 0.466533 -0.934914 0.448737 0.450382 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8999 0.5304 0.5335 0.5496 0.5537 8.9380 0.5537 8.8980 0.5313 0.5481 0.5313 8.9349 0.5513 8.9379 0.5481 8.8980 0.5313 0.5313 8.8999 0.5304 0.5335 8.9349 0.5513 0.5496 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8999 0.4696 0.4665 0.4504 0.4463 -0.9380 0.4463 -0.8980 0.4687 0.4519 0.4687 -0.9349 0.4487 -0.9379 0.4519 -0.8980 0.4687 0.4687 -0.8999 0.4696 0.4665 -0.9349 0.4487 0.4504 1.6826 0.7651 0.8083 0.8172 0.8284 1.6057 0.8284 1.6805 0.8016 0.8170 0.7662 1.6035 0.8198 1.6057 0.8170 1.6805 0.8016 0.7662 1.6826 0.7651 0.8083 1.6035 0.8197 0.8172 1.6826 0.7651 0.8083 0.8172 0.8284 1.6057 0.8284 1.6805 0.8016 0.8170 0.7662 1.6035 0.8198 1.6057 0.8170 1.6805 0.8016 0.7662 1.6826 0.7651 0.8083 1.6035 0.8197 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7629 0.6267 0.1450 0.1102 0.1785 0.7073 0.1101 0.6811 0.1486 0.6811 0.6999 0.1486 0.6514 0.7638 0.1147 0.1174 0.1175 0.7056 0.7000 0.1784 0.6513 0.7638 0.1146 0.1450 0.7629 0.6267 0.7057 0.7072 0 1 0 2 0 8 0 23 2 5 3 11 3 18 4 13 4 21 5 6 5 9 6 11 7 8 7 10 7 12 7 14 9 15 11 12 13 14 13 20 15 16 15 17 15 22 16 18 18 19 18 20 21 22 21 23 -0.009626832 -610.242731407009 -0.00033 0.00020 -0.00013 0.00096 -0.00005 0.00091 0.00043 -0.00010 0.00034 0.00098 0.00248 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1772,-.4698,1.9496;1.4795,-.585,2.8558;.4458,.1961,1.9869;-2.1609,-.2283,-.4861;1.4985,-.6377,-1.3736;-.8753,1.261,1.8011;-1.4987,.6379,1.3736;-.1974,-2.3704,.5711;.336,-1.791,1.1577;-.5417,1.7958,1.0582;-.1182,-3.2584,.9326;-2.4121,-.6035,.3755;-1.7695,-1.3237,.4996;.8753,-1.2609,-1.8012;.5418,-1.7958,-1.0584;.1971,2.3704,-.5709;-.3362,1.7909,-1.1576;.1168,3.2586,-.9316;-1.1774,.4699,-1.9497;-1.4793,.5856,-2.8559;-.4457,-.1958,-1.9871;2.412,.6033,-.3753;1.7698,1.3237,-.4994;2.1605,.2282,.4863; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.9824335586 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 3.274e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1772,-.4698,1.9496;1.4795,-.585,2.8558;.4458,.1961,1.9869;-2.1609,-.2283,-.4861;1.4985,-.6377,-1.3736;-.8753,1.261,1.8011;-1.4987,.6379,1.3736;-.1974,-2.3704,.5711;.336,-1.791,1.1577;-.5417,1.7958,1.0582;-.1182,-3.2584,.9326;-2.4121,-.6035,.3755;-1.7695,-1.3237,.4996;.8753,-1.2609,-1.8012;.5418,-1.7958,-1.0584;.1971,2.3704,-.5709;-.3362,1.7909,-1.1576;.1168,3.2586,-.9316;-1.1774,.4699,-1.9497;-1.4793,.5856,-2.8559;-.4457,-.1958,-1.9871;2.412,.6033,-.3753;1.7698,1.3237,-.4994;2.1605,.2282,.4863; 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 1752 GEPOL Volume 928.9783 GEPOL Surface-area 727.5885 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30843837 509.98243356 -1120.29087193 -1857.41526134 737.12438941 -0.06119485 -1216.74852292 606.44008456 2.00637879 40.000151405205 40.000151405205 80.000302810411 -40.083683693707 -3.576425191206 -43.660108884913 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2929 -530.2926 -530.2788 -530.2785 -529.8977 -529.8972 -529.8651 -529.8648 -30.5833 -30.3693 -30.1811 -29.9922 -29.9666 -29.7893 -29.6109 -29.4071 -16.3946 -16.3408 -15.9622 -15.9283 -15.7026 -15.6096 -15.6011 -15.5649 -13.3888 -12.8974 -12.7000 -12.4610 -12.2870 -12.0515 -11.8611 -11.3510 -10.2298 -10.2106 -10.1057 -10.0835 -9.9168 -9.8693 -9.7694 -9.7543 2.8020 4.0569 4.4622 5.1035 5.4532 5.9299 6.9447 7.4418 7.8179 8.6112 8.7438 8.9485 9.2142 9.2604 9.4191 9.7947 22.4435 22.7484 23.0056 23.1581 23.5510 23.7727 24.8906 24.9531 25.0617 25.2288 25.9231 26.1444 26.6493 26.7289 26.8462 27.6411 28.2659 28.3443 28.4105 29.5304 29.5355 29.9810 30.3224 30.5781 30.5949 30.8789 31.4948 31.9880 32.3473 32.4239 33.7381 33.8785 34.1853 35.3639 35.8812 37.6886 38.0051 38.7022 38.7158 40.8095 45.1518 47.7494 48.0871 48.2729 48.2762 48.2973 48.3713 48.3858 48.5416 48.5729 48.5987 48.6851 48.7797 48.8401 48.9371 48.9439 49.0589 49.1859 49.4208 49.5260 49.9443 49.9938 51.5639 52.0049 52.8431 53.1036 53.5330 53.6878 54.6254 54.9674 55.1474 56.3094 67.7530 68.4298 69.1170 69.3327 69.4475 69.9264 70.2850 70.4529 73.4836 73.5351 74.0663 74.1728 74.4787 74.5837 74.7823 75.1734 685.4681 690.7596 692.4663 692.7237 694.0746 694.5333 695.6901 696.3725 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.899893 0.469575 0.466550 0.450343 0.446307 -0.937952 0.446287 -0.898031 0.468740 0.451895 0.468658 -0.934955 0.448747 -0.937918 0.451888 -0.898039 0.468738 0.468657 -0.899894 0.469574 0.466551 -0.934935 0.448749 0.450359 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8999 0.5304 0.5334 0.5497 0.5537 8.9380 0.5537 8.8980 0.5313 0.5481 0.5313 8.9350 0.5513 8.9379 0.5481 8.8980 0.5313 0.5313 8.8999 0.5304 0.5334 8.9349 0.5513 0.5496 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8999 0.4696 0.4666 0.4503 0.4463 -0.9380 0.4463 -0.8980 0.4687 0.4519 0.4687 -0.9350 0.4487 -0.9379 0.4519 -0.8980 0.4687 0.4687 -0.8999 0.4696 0.4666 -0.9349 0.4487 0.4504 1.6826 0.7651 0.8083 0.8172 0.8284 1.6057 0.8284 1.6805 0.8015 0.8170 0.7662 1.6034 0.8197 1.6057 0.8170 1.6805 0.8015 0.7662 1.6826 0.7651 0.8083 1.6035 0.8197 0.8172 1.6826 0.7651 0.8083 0.8172 0.8284 1.6057 0.8284 1.6805 0.8015 0.8170 0.7662 1.6034 0.8197 1.6057 0.8170 1.6805 0.8015 0.7662 1.6826 0.7651 0.8083 1.6035 0.8197 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 0.6267 0.1450 0.1102 0.1785 0.7073 0.1101 0.6811 0.1486 0.6812 0.6998 0.1486 0.6513 0.7638 0.1147 0.1174 0.1176 0.7056 0.6999 0.1785 0.6512 0.7638 0.1146 0.1451 0.7630 0.6267 0.7057 0.7072 0 1 0 2 0 8 0 23 2 5 3 11 3 18 4 13 4 21 5 6 5 9 6 11 7 8 7 10 7 12 7 14 9 15 11 12 13 14 13 20 15 16 15 17 15 22 16 18 18 19 18 20 21 22 21 23 -0.009626832 -610.242712349388 -0.00033 0.00018 -0.00015 0.00096 -0.00007 0.00089 0.00043 -0.00009 0.00035 0.00097 0.00246