Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5949,.0102,-1.107;.3835,-1.4165,-1.137;.7368,.3961,.2282;1.7628,.2776,-1.8144;-.5463,.7003,-1.6672;-1.7714,1.0406,-.9033;1.3346,-2.3706,-.298;2.3056,-.5057,1.7638;-3.4072,4.1823,-.5433;-1.359,-.1256,1.8945;1.9453,-2.9008,.2844;2.6701,-3.2213,-.2758;-2.6049,1.2993,-.3544;-2.6114,2.3159,-.2487;2.3562,-2.2115,1.0306;-2.4967,.8743,.569;-2.6187,3.8396,-.1062;-1.8837,4.1853,-.6263;2.7804,-1.3296,1.9459;3.7112,-1.1257,1.7812;-2.2714,.1876,1.9191;-2.2714,.8726,2.5988;-.7459,.4422,-2.5741; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.2580904977 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 2.042e-02 Time for diagonalization 0.009 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 0.020 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 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5949,.0102,-1.107;.3835,-1.4165,-1.137;.7368,.3961,.2282;1.7628,.2776,-1.8144;-.5463,.7003,-1.6672;-1.7714,1.0406,-.9033;1.3346,-2.3706,-.298;2.3056,-.5057,1.7638;-3.4072,4.1823,-.5433;-1.359,-.1256,1.8945;1.9453,-2.9008,.2844;2.6701,-3.2213,-.2758;-2.6049,1.2993,-.3544;-2.6114,2.3159,-.2487;2.3562,-2.2115,1.0306;-2.4967,.8743,.569;-2.6187,3.8396,-.1062;-1.8837,4.1853,-.6263;2.7804,-1.3296,1.9459;3.7112,-1.1257,1.7812;-2.2714,.1876,1.9191;-2.2714,.8726,2.5988;-.7459,.4422,-2.5741; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1634 GEPOL Volume 1060.1880 GEPOL Surface-area 805.3252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16150705 658.25809050 -1440.41959755 -2382.06491444 941.64531689 -0.15519917 -1559.39673948 777.23523243 2.00633820 46.000018339101 46.000018339101 92.000036678201 -49.263062798233 -4.186976683959 -53.450039482192 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -682.0473 -681.6853 -681.4956 -532.4795 -531.6743 -531.6533 -531.0545 -531.0449 -530.4134 -192.1208 -35.7161 -34.5104 -34.2978 -32.8303 -32.1521 -31.5321 -31.0102 -30.8477 -30.1705 -18.1563 -17.9492 -17.4754 -17.4288 -17.2562 -17.0628 -16.5586 -16.5431 -16.0823 -15.3156 -15.1362 -13.9306 -13.7475 -13.3180 -13.1062 -12.9649 -12.9177 -12.7735 -12.4847 -12.2063 -12.0540 -11.6192 -11.3875 -11.2645 -10.9549 -10.7824 -10.3149 2.8532 3.3223 3.8605 4.3356 4.4945 5.4605 6.0098 6.1131 6.4601 6.8265 7.3017 8.1595 8.9100 9.1126 9.7233 9.8562 10.3225 12.1075 12.9341 13.5979 14.8318 20.6844 21.0996 21.3826 22.4789 22.6715 23.1852 23.5620 24.2014 24.4049 24.5832 25.3797 25.6355 25.8998 26.2133 26.3146 26.9598 27.4986 27.9753 28.2069 28.3813 29.4823 29.8664 30.4196 30.7981 30.9825 31.4859 31.5147 31.7228 32.0713 32.2450 32.3651 32.6080 33.0845 33.6341 33.7042 34.5015 34.7196 35.1075 35.7100 36.2232 36.5401 37.3011 37.4565 37.8015 39.4727 39.7220 41.1390 42.5933 44.8079 45.5922 45.8338 46.3646 46.4720 46.6408 46.8474 46.9668 47.1526 47.4140 47.4366 47.7571 47.8414 47.9223 48.1433 48.4847 48.7477 48.8163 48.8863 49.2555 49.4105 49.7734 50.3606 51.5201 52.0176 52.3925 52.7640 53.8467 56.3383 62.6288 64.5820 64.6925 64.9619 65.4376 66.0188 67.0798 67.9858 70.4742 71.6254 72.0739 72.3006 72.9889 73.9768 75.7814 77.7648 79.4011 79.4798 83.2611 86.7965 88.7257 88.9205 270.5730 687.4847 688.5046 690.8402 694.1712 696.1398 698.0154 889.7302 890.7355 898.4329 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 B F F F O H H H H H O H O H H H O H O H O H H 0.707847 -0.432541 -0.406850 -0.395918 -0.760848 0.530522 0.532698 0.499385 0.487099 0.484453 -0.836977 0.527009 -0.901207 0.510546 0.536165 0.511383 -0.856463 0.486637 -0.845187 0.504519 -0.858069 0.486844 0.488954 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2922 9.4325 9.4069 9.3959 8.7608 0.4695 0.4673 0.5006 0.5129 0.5155 8.8370 0.4730 8.9012 0.4895 0.4638 0.4886 8.8565 0.5134 8.8452 0.4955 8.8581 0.5132 0.5110 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7078 -0.4325 -0.4069 -0.3959 -0.7608 0.5305 0.5327 0.4994 0.4871 0.4845 -0.8370 0.5270 -0.9012 0.5105 0.5362 0.5114 -0.8565 0.4866 -0.8452 0.5045 -0.8581 0.4868 0.4890 3.6434 0.9755 0.9892 1.0057 1.8863 0.7409 0.7394 0.7483 0.7476 0.7550 1.7875 0.7124 1.6914 0.7667 0.7236 0.7647 1.7246 0.7482 1.7580 0.7323 1.7228 0.7482 0.7420 3.6434 0.9755 0.9892 1.0057 1.8863 0.7409 0.7394 0.7483 0.7476 0.7550 1.7875 0.7124 1.6914 0.7667 0.7236 0.7647 1.7246 0.7482 1.7580 0.7323 1.7228 0.7482 0.7420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7815 0.9089 0.9762 0.9103 0.1507 0.2076 0.7309 0.5264 0.5840 0.7165 0.7482 0.7426 0.7112 0.4442 0.5515 0.5515 0.2131 0.2807 0.2128 0.7484 0.7321 0.7486 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007564071 -782.099357677244 -7.27702 7.85651 0.57949 3.84474 -3.20631 0.63843 8.64377 -7.21419 1.42958 1.66946 4.24343 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5937,.0108,-1.1066;.3819,-1.4157,-1.137;.7365,.3964,.2288;1.7613,.2785,-1.8147;-.5475,.7012,-1.6666;-1.7742,1.0418,-.904;1.339,-2.3679,-.3012;2.309,-.505,1.7625;-3.406,4.1822,-.5526;-1.358,-.1265,1.8931;1.9449,-2.9005,.2838;2.6712,-3.2226,-.2733;-2.6067,1.2992,-.3531;-2.6154,2.3162,-.2493;2.3541,-2.2137,1.033;-2.4939,.8768,.571;-2.6223,3.8392,-.1076;-1.8818,4.1837,-.6207;2.7804,-1.3303,1.9464;3.712,-1.1301,1.7828;-2.27,.1872,1.9196;-2.2683,.8716,2.5996;-.7463,.444,-2.5737; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.2434442626 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 2.045e-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 0.015 sec Total time needed 0.021 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 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5937,.0108,-1.1066;.3819,-1.4157,-1.137;.7365,.3964,.2288;1.7613,.2785,-1.8147;-.5475,.7012,-1.6666;-1.7742,1.0418,-.904;1.339,-2.3679,-.3012;2.309,-.505,1.7625;-3.406,4.1822,-.5526;-1.358,-.1265,1.8931;1.9449,-2.9005,.2838;2.6712,-3.2226,-.2733;-2.6067,1.2992,-.3531;-2.6154,2.3162,-.2493;2.3541,-2.2137,1.033;-2.4939,.8768,.571;-2.6223,3.8392,-.1076;-1.8818,4.1837,-.6207;2.7804,-1.3303,1.9464;3.712,-1.1301,1.7828;-2.27,.1872,1.9196;-2.2683,.8716,2.5996;-.7463,.444,-2.5737; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1635 GEPOL Volume 1060.2679 GEPOL Surface-area 805.4528 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16148400 658.24344426 -1440.40492826 -2382.03524626 941.63031800 -0.15529865 -1559.39843007 777.23694607 2.00633595 46.000018145113 46.000018145113 92.000036290225 -49.263264351031 -4.186984713582 -53.450249064613 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -682.0478 -681.6847 -681.4930 -532.4815 -531.6717 -531.6511 -531.0598 -531.0449 -530.4124 -192.1202 -35.7153 -34.5100 -34.2961 -32.8327 -32.1520 -31.5321 -31.0145 -30.8508 -30.1706 -18.1554 -17.9512 -17.4742 -17.4277 -17.2551 -17.0635 -16.5602 -16.5483 -16.0816 -15.3146 -15.1355 -13.9318 -13.7491 -13.3163 -13.1055 -12.9680 -12.9196 -12.7736 -12.4863 -12.2063 -12.0535 -11.6183 -11.3847 -11.2630 -10.9569 -10.7854 -10.3136 2.8534 3.3225 3.8608 4.3371 4.4959 5.4619 6.0091 6.1120 6.4581 6.8272 7.3035 8.1627 8.9169 9.1077 9.7273 9.8679 10.3128 12.1099 12.9390 13.5939 14.8335 20.6987 21.1014 21.3718 22.4893 22.6567 23.1913 23.5666 24.2046 24.4034 24.5789 25.3795 25.6377 25.9088 26.2206 26.3166 26.9545 27.5038 27.9800 28.2079 28.3743 29.4838 29.8701 30.4195 30.7997 30.9771 31.4856 31.5170 31.7217 32.0743 32.2436 32.3700 32.6114 33.0856 33.6350 33.7113 34.5032 34.7204 35.1059 35.7096 36.2189 36.5411 37.2986 37.4585 37.8053 39.4679 39.7165 41.1404 42.5897 44.8096 45.5921 45.8344 46.3616 46.4636 46.6392 46.8480 46.9697 47.1528 47.4115 47.4337 47.7532 47.8396 47.9222 48.1458 48.4803 48.7495 48.8162 48.8852 49.2509 49.4080 49.7745 50.3533 51.5196 52.0179 52.3900 52.7709 53.8551 56.3412 62.6278 64.5850 64.6995 64.9689 65.4462 66.0249 67.0820 67.9890 70.4757 71.6334 72.0767 72.3086 72.9884 73.9812 75.7578 77.7645 79.4028 79.4717 83.2646 86.8107 88.7235 88.9158 270.5718 687.4846 688.5110 690.8496 694.1739 696.1299 698.0173 889.7316 890.7352 898.4360 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 B F F F O H H H H H O H O H H H O H O H O H H 0.707857 -0.432504 -0.406911 -0.396029 -0.760831 0.530415 0.532879 0.499405 0.487183 0.484443 -0.836977 0.527008 -0.901159 0.510551 0.536122 0.511414 -0.856390 0.486605 -0.845229 0.504469 -0.858085 0.486853 0.488910 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2921 9.4325 9.4069 9.3960 8.7608 0.4696 0.4671 0.5006 0.5128 0.5156 8.8370 0.4730 8.9012 0.4894 0.4639 0.4886 8.8564 0.5134 8.8452 0.4955 8.8581 0.5131 0.5111 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7079 -0.4325 -0.4069 -0.3960 -0.7608 0.5304 0.5329 0.4994 0.4872 0.4844 -0.8370 0.5270 -0.9012 0.5106 0.5361 0.5114 -0.8564 0.4866 -0.8452 0.5045 -0.8581 0.4869 0.4889 3.6434 0.9756 0.9891 1.0055 1.8863 0.7410 0.7392 0.7483 0.7475 0.7550 1.7876 0.7124 1.6915 0.7666 0.7237 0.7646 1.7247 0.7482 1.7579 0.7324 1.7228 0.7482 0.7420 3.6434 0.9756 0.9891 1.0055 1.8863 0.7410 0.7392 0.7483 0.7475 0.7550 1.7876 0.7124 1.6915 0.7666 0.7237 0.7646 1.7247 0.7482 1.7579 0.7324 1.7228 0.7482 0.7420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7816 0.9089 0.9760 0.9105 0.1507 0.2075 0.7309 0.5267 0.5838 0.7166 0.7481 0.7426 0.7112 0.4444 0.5513 0.5514 0.2132 0.2806 0.2128 0.7484 0.7321 0.7486 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007563932 -782.099339158386 -7.25546 7.85461 0.59915 3.83856 -3.20233 0.63623 8.64057 -7.21307 1.42750 1.67377 4.25440 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5936,.011,-1.1065;.3821,-1.4155,-1.1373;.7362,.3963,.229;1.7614,.279,-1.8143;-.5475,.7015,-1.6663;-1.7747,1.041,-.9032;1.3361,-2.3698,-.2992;2.3089,-.5066,1.7661;-3.4068,4.1816,-.5503;-1.357,-.1256,1.8923;1.9455,-2.9005,.284;2.6704,-3.2215,-.2758;-2.6074,1.2997,-.3536;-2.6133,2.3167,-.2483;2.3561,-2.2118,1.0302;-2.4974,.8752,.5699;-2.6211,3.8393,-.1082;-1.883,4.1837,-.6247;2.7813,-1.3318,1.9474;3.7126,-1.13,1.7839;-2.2691,.1877,1.9193;-2.2673,.8722,2.599;-.746,.4448,-2.5737; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.2189287451 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 2.044e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 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 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5936,.011,-1.1065;.3821,-1.4155,-1.1373;.7362,.3963,.229;1.7614,.279,-1.8143;-.5475,.7015,-1.6663;-1.7747,1.041,-.9032;1.3361,-2.3698,-.2992;2.3089,-.5066,1.7661;-3.4068,4.1816,-.5503;-1.357,-.1256,1.8923;1.9455,-2.9005,.284;2.6704,-3.2215,-.2758;-2.6074,1.2997,-.3536;-2.6133,2.3167,-.2483;2.3561,-2.2118,1.0302;-2.4974,.8752,.5699;-2.6211,3.8393,-.1082;-1.883,4.1837,-.6247;2.7813,-1.3318,1.9474;3.7126,-1.13,1.7839;-2.2691,.1877,1.9193;-2.2673,.8722,2.599;-.746,.4448,-2.5737; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1636 GEPOL Volume 1060.3458 GEPOL Surface-area 805.4749 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16147832 658.21892875 -1440.38040707 -2381.98700980 941.60660273 -0.15526740 -1559.39896830 777.23748998 2.00633524 46.000018448799 46.000018448799 92.000036897597 -49.263363179994 -4.186980316454 -53.450343496448 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -682.0464 -681.6821 -681.4943 -532.4843 -531.6691 -531.6547 -531.0535 -531.0475 -530.4095 -192.1186 -35.7137 -34.5084 -34.2949 -32.8354 -32.1525 -31.5329 -31.0144 -30.8508 -30.1691 -18.1558 -17.9534 -17.4738 -17.4285 -17.2545 -17.0636 -16.5621 -16.5469 -16.0806 -15.3142 -15.1344 -13.9303 -13.7483 -13.3171 -13.1057 -12.9666 -12.9187 -12.7726 -12.4868 -12.2053 -12.0520 -11.6174 -11.3880 -11.2622 -10.9566 -10.7833 -10.3125 2.8535 3.3229 3.8616 4.3356 4.4972 5.4621 6.0093 6.1140 6.4572 6.8274 7.3032 8.1598 8.9117 9.1180 9.7250 9.8540 10.3177 12.1120 12.9364 13.5966 14.8325 20.6903 21.0988 21.3845 22.4815 22.6654 23.1910 23.5653 24.2016 24.4044 24.5803 25.3816 25.6376 25.9039 26.2217 26.3146 26.9563 27.5002 27.9782 28.2074 28.3822 29.4821 29.8686 30.4210 30.8020 30.9834 31.4873 31.5134 31.7227 32.0738 32.2458 32.3647 32.6109 33.0859 33.6341 33.7077 34.5005 34.7174 35.1078 35.7058 36.2204 36.5401 37.3067 37.4601 37.8077 39.4685 39.7056 41.1390 42.5834 44.8111 45.5906 45.8305 46.3633 46.4665 46.6407 46.8500 46.9686 47.1518 47.4106 47.4340 47.7548 47.8389 47.9210 48.1441 48.4804 48.7469 48.8147 48.8843 49.2572 49.4086 49.7714 50.3607 51.5224 52.0141 52.3920 52.7634 53.8491 56.3416 62.6314 64.5897 64.6992 64.9662 65.4449 66.0279 67.0763 67.9880 70.4733 71.6350 72.0774 72.3127 72.9866 73.9813 75.7598 77.7640 79.3915 79.4649 83.2649 86.8063 88.7233 88.9166 270.5747 687.4865 688.5023 690.8460 694.1707 696.1481 698.0104 889.7304 890.7343 898.4341 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 B F F F O H H H H H O H O H H H O H O H O H H 0.707829 -0.432461 -0.406999 -0.396118 -0.760802 0.530372 0.532791 0.499352 0.487149 0.484424 -0.836874 0.527056 -0.901152 0.510609 0.536206 0.511358 -0.856361 0.486702 -0.845182 0.504458 -0.858049 0.486827 0.488865 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2922 9.4325 9.4070 9.3961 8.7608 0.4696 0.4672 0.5006 0.5129 0.5156 8.8369 0.4729 8.9012 0.4894 0.4638 0.4886 8.8564 0.5133 8.8452 0.4955 8.8580 0.5132 0.5111 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7078 -0.4325 -0.4070 -0.3961 -0.7608 0.5304 0.5328 0.4994 0.4871 0.4844 -0.8369 0.5271 -0.9012 0.5106 0.5362 0.5114 -0.8564 0.4867 -0.8452 0.5045 -0.8580 0.4868 0.4889 3.6435 0.9757 0.9890 1.0054 1.8863 0.7411 0.7393 0.7483 0.7475 0.7550 1.7877 0.7124 1.6915 0.7665 0.7236 0.7647 1.7248 0.7482 1.7579 0.7324 1.7228 0.7482 0.7421 3.6435 0.9757 0.9890 1.0054 1.8863 0.7411 0.7393 0.7483 0.7475 0.7550 1.7877 0.7124 1.6915 0.7665 0.7236 0.7647 1.7248 0.7482 1.7579 0.7324 1.7228 0.7482 0.7421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7818 0.9088 0.9759 0.9106 0.1506 0.2074 0.7309 0.5269 0.5840 0.7167 0.7481 0.7426 0.7112 0.4444 0.5511 0.5515 0.2133 0.2805 0.2128 0.7483 0.7321 0.7486 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007563435 -782.099350477639 -7.26012 7.85098 0.59087 3.83669 -3.20150 0.63518 8.63925 -7.21196 1.42729 1.67025 4.24544 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5936,.011,-1.1065;.3821,-1.4155,-1.1373;.7362,.3963,.229;1.7614,.279,-1.8143;-.5475,.7015,-1.6663;-1.7747,1.041,-.9032;1.3361,-2.3698,-.2992;2.3089,-.5066,1.7661;-3.4068,4.1816,-.5503;-1.357,-.1256,1.8923;1.9455,-2.9005,.284;2.6704,-3.2215,-.2758;-2.6074,1.2997,-.3536;-2.6133,2.3167,-.2483;2.3561,-2.2118,1.0302;-2.4974,.8752,.5699;-2.6211,3.8393,-.1082;-1.883,4.1837,-.6247;2.7813,-1.3318,1.9474;3.7126,-1.13,1.7839;-2.2691,.1877,1.9193;-2.2673,.8722,2.599;-.746,.4448,-2.5737; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.2189287451 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 2.044e-02 Time for diagonalization 0.011 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 0.023 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 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5936,.011,-1.1065;.3821,-1.4155,-1.1373;.7362,.3963,.229;1.7614,.279,-1.8143;-.5475,.7015,-1.6663;-1.7747,1.041,-.9032;1.3361,-2.3698,-.2992;2.3089,-.5066,1.7661;-3.4068,4.1816,-.5503;-1.357,-.1256,1.8923;1.9455,-2.9005,.284;2.6704,-3.2215,-.2758;-2.6074,1.2997,-.3536;-2.6133,2.3167,-.2483;2.3561,-2.2118,1.0302;-2.4974,.8752,.5699;-2.6211,3.8393,-.1082;-1.883,4.1837,-.6247;2.7813,-1.3318,1.9474;3.7126,-1.13,1.7839;-2.2691,.1877,1.9193;-2.2673,.8722,2.599;-.746,.4448,-2.5737; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1636 GEPOL Volume 1060.3458 GEPOL Surface-area 805.4749 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16147273 658.21892875 -1440.38040148 -2381.98734899 941.60694751 -0.15527875 -1559.39888279 777.23741006 2.00633534 46.000018453396 46.000018453396 92.000036906793 -49.263387228667 -4.186980969014 -53.450368197680 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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36.5403 37.3068 37.4602 37.8076 39.4688 39.7054 41.1389 42.5836 44.8112 45.5910 45.8310 46.3634 46.4666 46.6410 46.8502 46.9679 47.1519 47.4102 47.4344 47.7547 47.8393 47.9215 48.1440 48.4804 48.7470 48.8146 48.8843 49.2571 49.4087 49.7717 50.3608 51.5222 52.0143 52.3919 52.7634 53.8495 56.3416 62.6312 64.5891 64.6993 64.9665 65.4448 66.0279 67.0765 67.9885 70.4733 71.6344 72.0779 72.3126 72.9867 73.9814 75.7603 77.7643 79.3917 79.4651 83.2647 86.8063 88.7234 88.9164 270.5746 687.4874 688.5013 690.8468 694.1697 696.1491 698.0118 889.7301 890.7347 898.4340 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 B F F F O H H H H H O H O H H H O H O H O H H 0.707792 -0.432434 -0.407019 -0.396131 -0.760799 0.530353 0.532768 0.499346 0.487155 0.484422 -0.836819 0.527061 -0.901135 0.510621 0.536185 0.511375 -0.856348 0.486707 -0.845169 0.504467 -0.858073 0.486821 0.488855 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2922 9.4324 9.4070 9.3961 8.7608 0.4696 0.4672 0.5007 0.5128 0.5156 8.8368 0.4729 8.9011 0.4894 0.4638 0.4886 8.8563 0.5133 8.8452 0.4955 8.8581 0.5132 0.5111 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7078 -0.4324 -0.4070 -0.3961 -0.7608 0.5304 0.5328 0.4993 0.4872 0.4844 -0.8368 0.5271 -0.9011 0.5106 0.5362 0.5114 -0.8563 0.4867 -0.8452 0.5045 -0.8581 0.4868 0.4889 3.6435 0.9757 0.9889 1.0054 1.8863 0.7411 0.7394 0.7483 0.7475 0.7551 1.7877 0.7124 1.6916 0.7665 0.7236 0.7646 1.7248 0.7481 1.7579 0.7324 1.7228 0.7482 0.7421 3.6435 0.9757 0.9889 1.0054 1.8863 0.7411 0.7394 0.7483 0.7475 0.7551 1.7877 0.7124 1.6916 0.7665 0.7236 0.7646 1.7248 0.7481 1.7579 0.7324 1.7228 0.7482 0.7421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7819 0.9088 0.9758 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