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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6376,-1.2021,-1.7135;1.9187,-.7801,-2.5326;1.9207,-2.1477,-1.7855;1.39,1.2005,.67;2.2112,-.3268,-.3721;-1.2317,-1.3102,.4469;-.9845,-.8068,-1.2436;-1.5268,-1.272,-1.8888;.636,1.882,.8686;.0445,1.4944,1.6043;-.0494,-1.0078,-1.4783;.0026,1.9352,.0394;2.4663,.2157,.4126;3.2588,.6951,.144;2.3538,-3.7751,-1.9088;2.8301,-4.0042,-1.1035;-1.33,-1.5113,1.4016;-2.2533,-1.7628,1.5049;-1.0462,.8794,2.5064;-.7989,.8013,3.4342;-1.153,-.0477,2.1602;-3.074,2.1765,.8249;-3.131,3.1104,1.0529;-2.5392,1.7885,1.5352;-1.0365,1.92,-1.0038;-1.0741,.9623,-1.2208;-1.8367,2.072,-.4506;3.0203,-3.8339,-2.6015; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 600.7922448514 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 2.483e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.030 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6376,-1.2021,-1.7135;1.9187,-.7801,-2.5326;1.9207,-2.1477,-1.7855;1.39,1.2005,.67;2.2112,-.3268,-.3721;-1.2317,-1.3102,.4469;-.9845,-.8068,-1.2436;-1.5268,-1.272,-1.8888;.636,1.882,.8686;.0445,1.4944,1.6043;-.0494,-1.0078,-1.4783;.0026,1.9352,.0394;2.4663,.2157,.4126;3.2588,.6951,.144;2.3538,-3.7751,-1.9088;2.8301,-4.0042,-1.1035;-1.33,-1.5113,1.4016;-2.2533,-1.7628,1.5049;-1.0462,.8794,2.5064;-.7989,.8013,3.4342;-1.153,-.0477,2.1602;-3.074,2.1765,.8249;-3.131,3.1104,1.0529;-2.5392,1.7885,1.5352;-1.0365,1.92,-1.0038;-1.0741,.9623,-1.2208;-1.8367,2.072,-.4506;3.0203,-3.8339,-2.6015; 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 2021 GEPOL Volume 1053.2956 GEPOL Surface-area 850.7902 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04219968 600.79224485 -1287.83444453 -2130.50020639 842.66576186 -0.14129022 -1369.66757204 682.62537237 2.00647035 45.000026439740 45.000026439740 90.000052879480 -45.136010744566 -4.027122443059 -49.163133187624 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3949 -530.6828 -530.6608 -530.6399 -530.6015 -530.5286 -530.3699 -530.3200 -530.2869 -31.8926 -30.9038 -30.6921 -30.5802 -30.5298 -30.3717 -30.1819 -29.9609 -29.9353 -17.2662 -16.8826 -16.5430 -16.4658 -16.4081 -16.3044 -16.2404 -16.0576 -16.0447 -15.9680 -13.6993 -13.4668 -13.1759 -12.9000 -12.5629 -12.3760 -12.3046 -12.0965 -11.7129 -10.6447 -10.5165 -10.5113 -10.4014 -10.3802 -10.3145 -10.1764 -10.1569 2.7943 3.4674 4.1552 4.3775 4.6380 5.1681 5.2718 6.1660 6.1737 7.3621 7.4416 7.6549 8.1037 9.0392 9.1509 9.2756 9.7565 10.0176 10.3921 20.7213 21.3505 21.8636 22.2585 22.7498 23.3552 23.4519 23.6895 24.1043 24.3545 24.9749 25.2804 25.5422 25.8003 25.9808 26.5571 26.6296 26.7718 27.1101 27.2862 27.5428 27.9091 28.1019 28.4816 29.4916 29.8691 30.4945 30.6981 30.9597 31.2392 31.4453 31.6514 31.8532 32.2645 32.6896 32.7639 33.1468 33.4482 34.0880 34.3718 34.9741 35.8507 36.5725 38.4576 38.6926 39.5024 46.5341 46.6613 46.8152 47.3371 47.7190 47.8008 47.8812 47.9556 47.9744 48.0557 48.1496 48.1854 48.2172 48.2514 48.3112 48.3336 48.3566 48.4726 48.5794 48.6308 48.8309 48.8606 49.0797 49.3352 49.8118 50.2549 50.9456 51.4524 52.5928 52.7520 53.2285 53.4724 53.7302 53.8669 54.9186 64.9963 66.5224 67.6767 68.5937 69.3373 69.5216 70.0202 70.2154 72.4596 72.5517 72.9806 73.5000 74.3020 74.6227 75.0936 75.5909 75.7331 78.2776 78.5750 686.4756 688.3147 689.7100 691.7514 692.6955 695.3642 695.6569 695.9728 698.3833 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892810 0.477594 0.484123 0.507382 0.483570 0.468284 -0.892563 0.474274 -0.907715 0.503447 0.483908 0.497171 -0.903668 0.475498 -0.864801 0.476026 -0.907496 0.465179 -0.899208 0.479937 0.481461 -0.892507 0.466568 0.461047 -0.931859 0.468765 0.462693 0.475698 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8928 0.5224 0.5159 0.4926 0.5164 0.5317 8.8926 0.5257 8.9077 0.4966 0.5161 0.5028 8.9037 0.5245 8.8648 0.5240 8.9075 0.5348 8.8992 0.5201 0.5185 8.8925 0.5334 0.5390 8.9319 0.5312 0.5373 0.5243 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8928 0.4776 0.4841 0.5074 0.4836 0.4683 -0.8926 0.4743 -0.9077 0.5034 0.4839 0.4972 -0.9037 0.4755 -0.8648 0.4760 -0.9075 0.4652 -0.8992 0.4799 0.4815 -0.8925 0.4666 0.4610 -0.9319 0.4688 0.4627 0.4757 1.7116 0.7564 0.7897 0.7689 0.7885 0.8030 1.7065 0.7604 1.6729 0.7735 0.7847 0.7792 1.6670 0.7591 1.6956 0.7576 1.6437 0.7680 1.6982 0.7559 0.7922 1.6544 0.7669 0.8007 1.6392 0.8032 0.8115 0.7581 1.7116 0.7564 0.7897 0.7689 0.7885 0.8030 1.7065 0.7604 1.6729 0.7735 0.7847 0.7792 1.6670 0.7591 1.6956 0.7576 1.6437 0.7680 1.6982 0.7559 0.7922 1.6544 0.7669 0.8007 1.6392 0.8032 0.8115 0.7581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7546 0.6233 0.1481 0.1452 0.1647 0.5296 0.2376 0.6381 0.1358 0.6664 0.7585 0.6364 0.1378 0.5607 0.5194 0.2106 0.2612 0.7587 0.7591 0.7592 0.7691 0.1794 0.7530 0.6098 0.7690 0.7118 0.1504 0.6646 0.6619 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010210864 -686.975181144070 1.48899 0.62188 2.11087 -1.62601 0.11811 -1.50790 -0.94814 0.06667 -0.88147 2.73981 6.96403 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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6366,-1.2026,-1.7138;1.9164,-.7802,-2.5331;1.9183,-2.1485,-1.7878;1.3887,1.1976,.6691;2.2118,-.3277,-.3713;-1.2314,-1.3094,.4458;-.9832,-.8073,-1.2445;-1.5251,-1.2712,-1.8909;.6371,1.881,.8692;.0454,1.4942,1.6053;-.0476,-1.0073,-1.4793;.0026,1.9367,.041;2.4684,.2163,.4118;3.2567,.6984,.1388;2.3524,-3.7747,-1.9066;2.8284,-3.9996,-1.1001;-1.3297,-1.511,1.4003;-2.2533,-1.761,1.5037;-1.045,.8794,2.5067;-.7987,.7999,3.4346;-1.159,-.0471,2.1606;-3.0744,2.1775,.8258;-3.1243,3.1107,1.0551;-2.5409,1.7853,1.5343;-1.0365,1.9183,-1.0027;-1.0714,.9606,-1.2205;-1.8378,2.0681,-.4508;3.0207,-3.8318,-2.5979; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 600.8622148503 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 2.481e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.081 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6366,-1.2026,-1.7138;1.9164,-.7802,-2.5331;1.9183,-2.1485,-1.7878;1.3887,1.1976,.6691;2.2118,-.3277,-.3713;-1.2314,-1.3094,.4458;-.9832,-.8073,-1.2445;-1.5251,-1.2712,-1.8909;.6371,1.881,.8692;.0454,1.4942,1.6053;-.0476,-1.0073,-1.4793;.0026,1.9367,.041;2.4684,.2163,.4118;3.2567,.6984,.1388;2.3524,-3.7747,-1.9066;2.8284,-3.9996,-1.1001;-1.3297,-1.511,1.4003;-2.2533,-1.761,1.5037;-1.045,.8794,2.5067;-.7987,.7999,3.4346;-1.159,-.0471,2.1606;-3.0744,2.1775,.8258;-3.1243,3.1107,1.0551;-2.5409,1.7853,1.5343;-1.0365,1.9183,-1.0027;-1.0714,.9606,-1.2205;-1.8378,2.0681,-.4508;3.0207,-3.8318,-2.5979; 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 2021 GEPOL Volume 1053.1189 GEPOL Surface-area 850.6700 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04220892 600.86221485 -1287.90442377 -2130.62518531 842.72076154 -0.14141937 -1369.67370621 682.63149729 2.00646134 45.000025496359 45.000025496359 90.000050992717 -45.136726871558 -4.027198493843 -49.163925365401 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3956 -530.6859 -530.6606 -530.6382 -530.6023 -530.5274 -530.3711 -530.3196 -530.2865 -31.8941 -30.9072 -30.6933 -30.5830 -30.5310 -30.3785 -30.1846 -29.9615 -29.9358 -17.2679 -16.8825 -16.5453 -16.4677 -16.4085 -16.3079 -16.2426 -16.0586 -16.0454 -15.9715 -13.7004 -13.4682 -13.1764 -12.8993 -12.5673 -12.3778 -12.3074 -12.0996 -11.7133 -10.6455 -10.5188 -10.5100 -10.4007 -10.3799 -10.3155 -10.1768 -10.1580 2.7946 3.4674 4.1572 4.3814 4.6417 5.1710 5.2740 6.1661 6.1764 7.3650 7.4423 7.6569 8.1063 9.0407 9.1526 9.2780 9.7595 10.0215 10.3937 20.7273 21.3364 21.8635 22.2610 22.7510 23.3560 23.4528 23.6901 24.1100 24.3535 24.9744 25.2806 25.5416 25.8018 25.9816 26.5615 26.6311 26.7687 27.1129 27.2895 27.5421 27.9094 28.1041 28.4856 29.4867 29.8622 30.4953 30.6974 30.9754 31.2436 31.4438 31.6549 31.8503 32.2661 32.6901 32.7798 33.1523 33.4580 34.0848 34.3713 34.9929 35.8488 36.5806 38.4540 38.7020 39.5145 46.5363 46.6641 46.8145 47.3380 47.7203 47.7940 47.8813 47.9520 47.9695 48.0516 48.1474 48.1832 48.2178 48.2497 48.3093 48.3316 48.3587 48.4708 48.5787 48.6345 48.8302 48.8588 49.0804 49.3334 49.8106 50.2558 50.9450 51.4495 52.5903 52.7493 53.2188 53.4707 53.7302 53.8668 54.9222 64.9943 66.5257 67.6863 68.6022 69.3576 69.5319 70.0147 70.2270 72.4591 72.5623 73.0008 73.5009 74.3065 74.6260 75.1100 75.6089 75.7459 78.2827 78.5683 686.4791 688.3184 689.7201 691.7521 692.6952 695.3633 695.6707 695.9747 698.3794 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892877 0.477599 0.484186 0.507355 0.483578 0.468276 -0.892765 0.474226 -0.907685 0.503477 0.484041 0.497204 -0.903551 0.475476 -0.864728 0.476052 -0.907488 0.465164 -0.899236 0.479947 0.481446 -0.892481 0.466554 0.461024 -0.931983 0.468778 0.462664 0.475748 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8929 0.5224 0.5158 0.4926 0.5164 0.5317 8.8928 0.5258 8.9077 0.4965 0.5160 0.5028 8.9036 0.5245 8.8647 0.5239 8.9075 0.5348 8.8992 0.5201 0.5186 8.8925 0.5334 0.5390 8.9320 0.5312 0.5373 0.5243 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8929 0.4776 0.4842 0.5074 0.4836 0.4683 -0.8928 0.4742 -0.9077 0.5035 0.4840 0.4972 -0.9036 0.4755 -0.8647 0.4761 -0.9075 0.4652 -0.8992 0.4799 0.4814 -0.8925 0.4666 0.4610 -0.9320 0.4688 0.4627 0.4757 1.7116 0.7563 0.7897 0.7689 0.7885 0.8030 1.7063 0.7605 1.6730 0.7734 0.7846 0.7793 1.6672 0.7591 1.6958 0.7576 1.6438 0.7680 1.6980 0.7559 0.7922 1.6544 0.7669 0.8007 1.6390 0.8033 0.8115 0.7581 1.7116 0.7563 0.7897 0.7689 0.7885 0.8030 1.7063 0.7605 1.6730 0.7734 0.7846 0.7793 1.6672 0.7591 1.6958 0.7576 1.6438 0.7680 1.6980 0.7559 0.7922 1.6544 0.7669 0.8007 1.6390 0.8033 0.8115 0.7581 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7546 0.6230 0.1478 0.1457 0.1649 0.5296 0.2375 0.6383 0.1358 0.6664 0.7585 0.6357 0.1381 0.5606 0.5196 0.2107 0.2610 0.7587 0.7591 0.7592 0.7691 0.1795 0.7529 0.6097 0.7690 0.7119 0.1503 0.6643 0.6621 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010214830 -686.975191953644 1.48048 0.62405 2.10453 -1.62255 0.11702 -1.50553 -0.95297 0.06684 -0.88614 2.73512 6.95214 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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6366,-1.2026,-1.7138;1.9164,-.7802,-2.5331;1.9183,-2.1485,-1.7878;1.3887,1.1976,.6691;2.2118,-.3277,-.3713;-1.2314,-1.3094,.4458;-.9832,-.8073,-1.2445;-1.5251,-1.2712,-1.8909;.6371,1.881,.8692;.0454,1.4942,1.6053;-.0476,-1.0073,-1.4793;.0026,1.9367,.041;2.4684,.2163,.4118;3.2567,.6984,.1388;2.3524,-3.7747,-1.9066;2.8284,-3.9996,-1.1001;-1.3297,-1.511,1.4003;-2.2533,-1.761,1.5037;-1.045,.8794,2.5067;-.7987,.7999,3.4346;-1.159,-.0471,2.1606;-3.0744,2.1775,.8258;-3.1243,3.1107,1.0551;-2.5409,1.7853,1.5343;-1.0365,1.9183,-1.0027;-1.0714,.9606,-1.2205;-1.8378,2.0681,-.4508;3.0207,-3.8318,-2.5979; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 600.8622148503 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 2.481e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.050 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6366,-1.2026,-1.7138;1.9164,-.7802,-2.5331;1.9183,-2.1485,-1.7878;1.3887,1.1976,.6691;2.2118,-.3277,-.3713;-1.2314,-1.3094,.4458;-.9832,-.8073,-1.2445;-1.5251,-1.2712,-1.8909;.6371,1.881,.8692;.0454,1.4942,1.6053;-.0476,-1.0073,-1.4793;.0026,1.9367,.041;2.4684,.2163,.4118;3.2567,.6984,.1388;2.3524,-3.7747,-1.9066;2.8284,-3.9996,-1.1001;-1.3297,-1.511,1.4003;-2.2533,-1.761,1.5037;-1.045,.8794,2.5067;-.7987,.7999,3.4346;-1.159,-.0471,2.1606;-3.0744,2.1775,.8258;-3.1243,3.1107,1.0551;-2.5409,1.7853,1.5343;-1.0365,1.9183,-1.0027;-1.0714,.9606,-1.2205;-1.8378,2.0681,-.4508;3.0207,-3.8318,-2.5979; 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 2021 GEPOL Volume 1053.1189 GEPOL Surface-area 850.6700 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.04218878 600.86221485 -1287.90440363 -2130.62411610 842.71971246 -0.14141886 -1369.67239780 682.63020902 2.00646321 45.000025497595 45.000025497595 90.000050995190 -45.136690132016 -4.027197363899 -49.163887495915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3949 -530.6850 -530.6604 -530.6385 -530.5983 -530.5279 -530.3656 -530.3185 -530.2871 -31.8938 -30.9069 -30.6929 -30.5827 -30.5304 -30.3766 -30.1841 -29.9614 -29.9350 -17.2677 -16.8823 -16.5449 -16.4675 -16.4083 -16.3072 -16.2425 -16.0579 -16.0456 -15.9700 -13.6999 -13.4678 -13.1761 -12.8986 -12.5667 -12.3772 -12.3067 -12.0990 -11.7131 -10.6447 -10.5184 -10.5097 -10.4004 -10.3797 -10.3146 -10.1768 -10.1566 2.7949 3.4677 4.1575 4.3818 4.6421 5.1712 5.2742 6.1662 6.1767 7.3654 7.4431 7.6571 8.1063 9.0411 9.1529 9.2781 9.7597 10.0216 10.3942 20.7275 21.3366 21.8638 22.2613 22.7512 23.3565 23.4531 23.6904 24.1102 24.3538 24.9746 25.2812 25.5423 25.8020 25.9822 26.5624 26.6318 26.7688 27.1131 27.2901 27.5422 27.9100 28.1044 28.4860 29.4870 29.8626 30.4954 30.6975 30.9761 31.2440 31.4442 31.6551 31.8504 32.2667 32.6901 32.7801 33.1530 33.4583 34.0857 34.3714 34.9933 35.8491 36.5808 38.4546 38.7024 39.5146 46.5367 46.6643 46.8146 47.3385 47.7205 47.7949 47.8819 47.9526 47.9697 48.0521 48.1476 48.1834 48.2181 48.2499 48.3099 48.3322 48.3588 48.4714 48.5792 48.6344 48.8310 48.8593 49.0811 49.3342 49.8108 50.2561 50.9456 51.4498 52.5906 52.7496 53.2190 53.4708 53.7310 53.8668 54.9231 64.9944 66.5274 67.6866 68.6023 69.3583 69.5321 70.0147 70.2273 72.4592 72.5628 73.0022 73.5008 74.3069 74.6267 75.1103 75.6091 75.7460 78.2829 78.5687 686.4797 688.3206 689.7204 691.7546 692.6966 695.3633 695.6709 695.9763 698.3803 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892889 0.477595 0.484196 0.507344 0.483553 0.468283 -0.892789 0.474227 -0.907679 0.503474 0.484054 0.497200 -0.903483 0.475464 -0.864712 0.476056 -0.907493 0.465166 -0.899251 0.479949 0.481445 -0.892408 0.466521 0.461001 -0.931986 0.468780 0.462644 0.475739 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 O H H H H H O H O H H H O H 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