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:-2.3171,-1.2831,-.5919;-2.5246,-.384,-.261;-3.1581,-1.7455,-.6661;2.0766,1.0749,.6876;.9947,-1.9446,.0012;-1.1098,-1.8097,.54;-2.4145,1.2796,.3701;-1.7697,1.6628,-.2524;1.2817,1.7225,.8374;.6054,1.2629,1.4806;-3.172,1.8739,.3691;.7813,1.8218,-.0449;1.6735,-1.7868,-.6942;2.0438,-2.6508,-.903;3.1735,.1,.4779;2.7215,-.648,.0179;-.3275,-1.9178,1.1287;-.4847,-2.7217,1.6351;-.4575,.5898,2.2675;-1.259,.8966,1.8009;-.3833,-.3517,1.9986;-.2163,-.5336,-2.3752;.5081,-.9995,-1.9169;-1.0177,-.8656,-1.9343;-.1736,1.8637,-1.259;.001,2.5493,-1.9127;-.1499,.9902,-1.7405;3.786,.4669,-.1698; 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 641.5427209174 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 2.506e-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 0.012 sec Total time needed 0.018 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:-2.3171,-1.2831,-.5919;-2.5246,-.384,-.261;-3.1581,-1.7455,-.6661;2.0766,1.0749,.6876;.9947,-1.9446,.0012;-1.1098,-1.8097,.54;-2.4145,1.2796,.3701;-1.7697,1.6628,-.2524;1.2817,1.7225,.8374;.6054,1.2629,1.4806;-3.172,1.8739,.3691;.7813,1.8218,-.0449;1.6735,-1.7868,-.6942;2.0438,-2.6508,-.903;3.1735,.1,.4779;2.7215,-.648,.0179;-.3275,-1.9178,1.1287;-.4847,-2.7217,1.6351;-.4575,.5898,2.2675;-1.259,.8966,1.8009;-.3833,-.3517,1.9986;-.2163,-.5336,-2.3752;.5081,-.9995,-1.9169;-1.0177,-.8656,-1.9343;-.1736,1.8637,-1.259;.001,2.5493,-1.9127;-.1499,.9902,-1.7405;3.786,.4669,-.1698; 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 1975 GEPOL Volume 1037.6329 GEPOL Surface-area 801.8878 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05674124 641.54272092 -1328.59946215 -2210.60046445 882.00100229 -0.13478236 -1369.63995442 682.58321319 2.00655382 45.000008465023 45.000008465023 90.000016930046 -45.129903251180 -4.031918776547 -49.161822027727 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 -531.4522 -530.6957 -530.6434 -530.6214 -530.6178 -530.5873 -530.5301 -530.4749 -530.1665 -31.9489 -30.8773 -30.7625 -30.6449 -30.4862 -30.3644 -30.1670 -30.1161 -29.8475 -17.2906 -16.9990 -16.7417 -16.6061 -16.5031 -16.3458 -16.2543 -16.0613 -16.0382 -15.8573 -13.8104 -13.5388 -13.1065 -12.8493 -12.7257 -12.3632 -12.2856 -12.1634 -11.6663 -10.6640 -10.5760 -10.5158 -10.4659 -10.3843 -10.3335 -10.2995 -10.1156 2.5889 3.7716 4.0812 4.6606 4.7966 4.9732 5.9717 6.2881 7.2226 7.4835 7.9460 8.2467 8.6385 8.7414 8.9054 9.2607 9.4141 10.0653 10.2227 20.6704 21.4912 21.7151 22.5179 22.9494 23.1532 23.4091 23.9013 24.2045 24.2085 24.7956 25.1186 25.4593 26.0532 26.0981 26.2950 26.5794 27.3202 27.5756 27.5991 27.9410 28.7394 29.2313 29.3988 29.7864 30.1273 30.3766 30.9966 31.0823 31.5288 31.6713 31.8987 32.3383 32.5262 32.7693 33.2328 33.7804 34.1209 34.6552 35.2870 35.8246 37.2354 37.7559 38.4726 39.1893 39.3915 45.6936 46.7856 46.8636 47.3570 47.8205 47.8727 47.9032 47.9372 47.9910 48.0508 48.0841 48.1336 48.2160 48.2360 48.3683 48.4333 48.4842 48.5277 48.5654 48.7204 48.7602 49.2347 49.7416 49.8376 50.7669 50.9614 51.4268 52.4637 52.9772 53.1923 53.4803 53.6295 54.1381 54.4576 54.6875 67.1286 68.0425 68.2898 68.8627 68.9408 69.4195 69.8073 70.0907 72.3320 72.7818 72.9692 73.5116 73.8831 74.1641 74.4055 75.0412 75.3595 77.9795 78.7426 685.9466 689.1620 691.7429 692.1601 693.2664 695.3491 695.4118 695.8022 698.1686 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 -0.890805 0.474805 0.476085 0.505720 0.479295 0.478599 -0.881890 0.474589 -0.905536 0.502156 0.478663 0.506590 -0.890824 0.476004 -0.900674 0.480018 -0.889243 0.477421 -0.920487 0.467225 0.470892 -0.925862 0.459460 0.457825 -0.898647 0.481788 0.480675 0.476157 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 8.8908 0.5252 0.5239 0.4943 0.5207 0.5214 8.8819 0.5254 8.9055 0.4978 0.5213 0.4934 8.8908 0.5240 8.9007 0.5200 8.8892 0.5226 8.9205 0.5328 0.5291 8.9259 0.5405 0.5422 8.8986 0.5182 0.5193 0.5238 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 -0.8908 0.4748 0.4761 0.5057 0.4793 0.4786 -0.8819 0.4746 -0.9055 0.5022 0.4787 0.5066 -0.8908 0.4760 -0.9007 0.4800 -0.8892 0.4774 -0.9205 0.4672 0.4709 -0.9259 0.4595 0.4578 -0.8986 0.4818 0.4807 0.4762 1.6978 0.7930 0.7596 0.7715 0.7896 0.7913 1.7099 0.7884 1.6775 0.7736 0.7572 0.7702 1.7069 0.7592 1.6717 0.7926 1.7101 0.7578 1.6542 0.8005 0.8008 1.6292 0.8095 0.8082 1.7019 0.7541 0.7949 0.7586 1.6978 0.7930 0.7596 0.7715 0.7896 0.7913 1.7099 0.7884 1.6775 0.7736 0.7572 0.7702 1.7069 0.7592 1.6717 0.7926 1.7101 0.7578 1.6542 0.8005 0.8008 1.6292 0.8095 0.8082 1.7019 0.7541 0.7949 0.7586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6556 0.7573 0.1476 0.1051 0.1341 0.5276 0.2430 0.6405 0.1448 0.6384 0.6782 0.7552 0.1121 0.1065 0.5256 0.5624 0.2503 0.2039 0.7573 0.1528 0.1189 0.6376 0.7585 0.7562 0.1337 0.6881 0.6667 0.6916 0.7029 0.1914 0.7514 0.6008 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011579047 -686.980875100903 -1.63765 0.36087 -1.27678 -1.31875 0.46827 -0.85048 -1.33285 0.28799 -1.04487 1.85613 4.71791 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:-2.3174,-1.2829,-.5929;-2.5234,-.3835,-.2623;-3.1585,-1.7455,-.6611;2.0796,1.0767,.6964;.9913,-1.9448,-.0021;-1.1097,-1.809,.5394;-2.4148,1.2801,.37;-1.768,1.6627,-.2505;1.2806,1.7211,.8379;.6042,1.2621,1.4812;-3.1729,1.8732,.364;.7833,1.8122,-.0469;1.6748,-1.7856,-.6926;2.0446,-2.6496,-.9024;3.1761,.1035,.4756;2.7232,-.6516,.027;-.3283,-1.9173,1.1293;-.4856,-2.7223,1.6339;-.4577,.5896,2.2693;-1.258,.8977,1.8016;-.3828,-.3513,1.9983;-.2142,-.5334,-2.3755;.5092,-.9987,-1.9151;-1.0167,-.8659,-1.9373;-.1731,1.8637,-1.2586;.0033,2.5506,-1.9105;-.1558,.9919,-1.7432;3.7785,.4691,-.1821; 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 641.5065883643 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 2.510e-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 0.011 sec Total time needed 0.017 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:-2.3174,-1.2829,-.5929;-2.5234,-.3835,-.2623;-3.1585,-1.7455,-.6611;2.0796,1.0767,.6964;.9913,-1.9448,-.0021;-1.1097,-1.809,.5394;-2.4148,1.2801,.37;-1.768,1.6627,-.2505;1.2806,1.7211,.8379;.6042,1.2621,1.4812;-3.1729,1.8732,.364;.7833,1.8122,-.0469;1.6748,-1.7856,-.6926;2.0446,-2.6496,-.9024;3.1761,.1035,.4756;2.7232,-.6516,.027;-.3283,-1.9173,1.1293;-.4856,-2.7223,1.6339;-.4577,.5896,2.2693;-1.258,.8977,1.8016;-.3828,-.3513,1.9983;-.2142,-.5334,-2.3755;.5092,-.9987,-1.9151;-1.0167,-.8659,-1.9373;-.1731,1.8637,-1.2586;.0033,2.5506,-1.9105;-.1558,.9919,-1.7432;3.7785,.4691,-.1821; 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 1975 GEPOL Volume 1037.6480 GEPOL Surface-area 801.8488 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05673742 641.50658836 -1328.56332578 -2210.51429882 881.95097304 -0.13489297 -1369.64203984 682.58530242 2.00655073 45.000009413546 45.000009413546 90.000018827092 -45.130071117182 -4.031899851548 -49.161970968731 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 -531.4552 -530.6984 -530.6443 -530.6229 -530.6151 -530.5889 -530.5300 -530.4758 -530.1706 -31.9511 -30.8789 -30.7619 -30.6473 -30.4871 -30.3666 -30.1673 -30.1181 -29.8504 -17.2937 -17.0007 -16.7434 -16.6072 -16.5009 -16.3475 -16.2575 -16.0625 -16.0392 -15.8578 -13.8107 -13.5405 -13.1061 -12.8526 -12.7283 -12.3673 -12.2838 -12.1619 -11.6698 -10.6665 -10.5702 -10.5167 -10.4661 -10.3853 -10.3347 -10.3029 -10.1179 2.5873 3.7712 4.0810 4.6602 4.7978 4.9743 5.9729 6.2856 7.2273 7.4853 7.9421 8.2468 8.6406 8.7283 8.9040 9.2640 9.4117 10.0692 10.2197 20.6729 21.4930 21.7165 22.5188 22.9513 23.1631 23.4076 23.9076 24.1880 24.2243 24.7893 25.1073 25.4561 26.0567 26.1023 26.2966 26.5760 27.3215 27.5832 27.5932 27.9309 28.7362 29.2317 29.3967 29.7758 30.1298 30.3798 30.9930 31.0894 31.5485 31.6897 31.8912 32.3227 32.5246 32.7806 33.2197 33.7823 34.1338 34.6747 35.2885 35.8298 37.2372 37.7603 38.4776 39.1732 39.3922 45.6857 46.7898 46.8638 47.3676 47.8192 47.8708 47.9067 47.9363 47.9924 48.0504 48.0838 48.1318 48.2101 48.2371 48.3689 48.4290 48.4770 48.5281 48.5653 48.7182 48.7591 49.2243 49.7399 49.8364 50.7771 50.9567 51.4281 52.4567 52.9888 53.1975 53.4742 53.6218 54.1393 54.4430 54.6967 67.1435 68.0376 68.2840 68.8365 68.9364 69.4091 69.8093 70.0941 72.3513 72.7961 72.9909 73.5094 73.8770 74.1750 74.4024 75.0180 75.3569 78.0098 78.7287 685.9454 689.1659 691.7384 692.1595 693.2780 695.3314 695.4186 695.7879 698.1685 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 -0.890899 0.474710 0.476008 0.505885 0.479268 0.478590 -0.881980 0.474572 -0.905624 0.502115 0.478639 0.506498 -0.890775 0.476003 -0.900694 0.479934 -0.889256 0.477446 -0.920362 0.467216 0.470925 -0.925733 0.459427 0.457904 -0.898642 0.481862 0.480821 0.476144 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 8.8909 0.5253 0.5240 0.4941 0.5207 0.5214 8.8820 0.5254 8.9056 0.4979 0.5214 0.4935 8.8908 0.5240 8.9007 0.5201 8.8893 0.5226 8.9204 0.5328 0.5291 8.9257 0.5406 0.5421 8.8986 0.5181 0.5192 0.5239 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 -0.8909 0.4747 0.4760 0.5059 0.4793 0.4786 -0.8820 0.4746 -0.9056 0.5021 0.4786 0.5065 -0.8908 0.4760 -0.9007 0.4799 -0.8893 0.4774 -0.9204 0.4672 0.4709 -0.9257 0.4594 0.4579 -0.8986 0.4819 0.4808 0.4761 1.6976 0.7932 0.7596 0.7714 0.7897 0.7913 1.7097 0.7885 1.6773 0.7737 0.7573 0.7702 1.7071 0.7592 1.6718 0.7927 1.7102 0.7578 1.6544 0.8004 0.8008 1.6293 0.8096 0.8080 1.7020 0.7541 0.7947 0.7586 1.6976 0.7932 0.7596 0.7714 0.7897 0.7913 1.7097 0.7885 1.6773 0.7737 0.7573 0.7702 1.7071 0.7592 1.6718 0.7927 1.7102 0.7578 1.6544 0.8004 0.8008 1.6293 0.8096 0.8080 1.7020 0.7541 0.7947 0.7586 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6557 0.7573 0.1477 0.1046 0.1342 0.5278 0.2428 0.6404 0.1449 0.6384 0.6782 0.7552 0.1119 0.1065 0.5255 0.5621 0.2504 0.2040 0.7573 0.1529 0.1190 0.6377 0.7584 0.7562 0.1338 0.6883 0.6666 0.6915 0.7032 0.1912 0.7513 0.6008 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011579557 -686.980893630773 -1.64710 0.36127 -1.28583 -1.32973 0.46761 -0.86212 -1.33571 0.28725 -1.04846 1.86973 4.75247 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:-2.3174,-1.2829,-.5929;-2.5234,-.3835,-.2623;-3.1585,-1.7455,-.6611;2.0796,1.0767,.6964;.9913,-1.9448,-.0021;-1.1097,-1.809,.5394;-2.4148,1.2801,.37;-1.768,1.6627,-.2505;1.2806,1.7211,.8379;.6042,1.2621,1.4812;-3.1729,1.8732,.364;.7833,1.8122,-.0469;1.6748,-1.7856,-.6926;2.0446,-2.6496,-.9024;3.1761,.1035,.4756;2.7232,-.6516,.027;-.3283,-1.9173,1.1293;-.4856,-2.7223,1.6339;-.4577,.5896,2.2693;-1.258,.8977,1.8016;-.3828,-.3513,1.9983;-.2142,-.5334,-2.3755;.5092,-.9987,-1.9151;-1.0167,-.8659,-1.9373;-.1731,1.8637,-1.2586;.0033,2.5506,-1.9105;-.1558,.9919,-1.7432;3.7785,.4691,-.1821; 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 641.5065883643 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 2.510e-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 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:-2.3174,-1.2829,-.5929;-2.5234,-.3835,-.2623;-3.1585,-1.7455,-.6611;2.0796,1.0767,.6964;.9913,-1.9448,-.0021;-1.1097,-1.809,.5394;-2.4148,1.2801,.37;-1.768,1.6627,-.2505;1.2806,1.7211,.8379;.6042,1.2621,1.4812;-3.1729,1.8732,.364;.7833,1.8122,-.0469;1.6748,-1.7856,-.6926;2.0446,-2.6496,-.9024;3.1761,.1035,.4756;2.7232,-.6516,.027;-.3283,-1.9173,1.1293;-.4856,-2.7223,1.6339;-.4577,.5896,2.2693;-1.258,.8977,1.8016;-.3828,-.3513,1.9983;-.2142,-.5334,-2.3755;.5092,-.9987,-1.9151;-1.0167,-.8659,-1.9373;-.1731,1.8637,-1.2586;.0033,2.5506,-1.9105;-.1558,.9919,-1.7432;3.7785,.4691,-.1821; 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 1975 GEPOL Volume 1037.6480 GEPOL Surface-area 801.8488 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05672720 641.50658836 -1328.56331557 -2210.51351057 881.95019500 -0.13489251 -1369.64130008 682.58457287 2.00655180 45.000009412766 45.000009412766 90.000018825533 -45.130050810761 -4.031899139863 -49.161949950624 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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