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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.4821,.893,.0808;-1.5555,.5352,.8864;-.6332,2.1841,-.4084;.7098,.7919,.8028;-.4705,-.0427,-1.0945;-.3627,-1.0653,-.8944;.1599,.2178,-1.867;2.7775,1.7627,-.7231;-2.1051,-3.1578,1.62;-1.1307,-.5882,3.2547;1.0955,.6185,-2.9708;1.731,1.2257,-2.5203;-.227,-2.486,-.7005;-.5808,-2.761,.1912;.6037,1.1793,-3.5811;.7142,-2.6944,-.6803;-1.1449,-3.2152,1.6588;-.8747,-2.5009,2.2771;2.7071,2.2643,-1.5424;2.0998,2.9779,-1.3206;-.3793,-1.1865,3.3278;.3121,-.7484,2.8193; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 658.3392365071 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 2.027e-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 0.009 sec Total time needed 0.019 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.4821,.893,.0808;-1.5555,.5352,.8864;-.6332,2.1841,-.4084;.7098,.7919,.8028;-.4705,-.0427,-1.0945;-.3627,-1.0653,-.8944;.1599,.2178,-1.867;2.7775,1.7627,-.7231;-2.1051,-3.1578,1.62;-1.1307,-.5882,3.2547;1.0955,.6185,-2.9708;1.731,1.2257,-2.5203;-.227,-2.486,-.7005;-.5808,-2.761,.1912;.6037,1.1793,-3.5811;.7142,-2.6944,-.6803;-1.1449,-3.2152,1.6588;-.8747,-2.5009,2.2771;2.7071,2.2643,-1.5424;2.0998,2.9779,-1.3206;-.3793,-1.1865,3.3278;.3121,-.7484,2.8193; 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 1590 GEPOL Volume 1059.3801 GEPOL Surface-area 803.0220 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72367931 658.33923651 -1440.06291582 -2395.70718190 955.64426609 -0.06540225 -1558.64420026 776.92052095 2.00618230 46.000056811520 46.000056811520 92.000113623039 -49.232676954149 -4.183461495018 -53.416138449167 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5814 -681.5630 -681.5588 -531.0689 -530.6452 -530.5725 -530.5717 -530.5240 -530.2379 -192.1792 -35.6142 -34.3180 -34.2670 -31.3914 -30.7537 -30.6406 -30.4391 -30.2091 -29.9229 -17.6415 -17.3156 -16.3069 -16.2960 -16.1645 -16.1428 -16.0110 -15.9539 -15.2360 -14.9743 -13.5230 -13.1042 -12.9693 -12.9237 -12.5955 -12.4527 -12.3645 -12.2052 -11.9686 -11.8222 -11.4710 -11.2290 -10.5448 -10.4075 -10.3474 -10.2870 -10.1303 3.0687 3.4387 4.3600 4.8765 5.1185 5.8479 6.2010 6.7196 7.2426 7.9473 8.1994 8.3815 8.5898 9.3581 10.2073 10.5899 11.4694 13.0763 14.0096 15.0426 22.0276 22.3316 22.5569 22.8626 23.4232 23.9583 24.6202 25.0047 25.4217 25.5542 26.0894 26.5966 26.8866 27.2201 27.6183 28.1532 28.2680 28.7310 29.4870 29.8595 30.2836 30.5317 31.0374 31.4668 31.6655 32.1040 32.1430 32.3460 32.4576 32.7622 33.2338 33.4937 33.7746 33.9308 34.3797 34.4748 35.2273 35.6774 36.0695 36.2642 36.9761 37.3185 38.1815 38.6987 39.0127 40.7262 42.1167 45.1121 46.0436 46.3576 47.0700 47.3716 47.5120 47.7548 47.9431 48.0620 48.1313 48.1654 48.3066 48.3716 48.4551 48.5446 48.5922 48.7149 48.8812 48.9799 49.1340 49.2678 49.9789 51.3894 52.1877 52.5049 52.8342 53.2177 53.7727 56.3991 56.9793 60.3821 64.9529 65.0618 67.0563 67.2369 68.4716 68.5649 69.1059 69.5869 69.9927 72.4882 72.5038 74.3777 74.6332 75.8988 76.7702 80.6217 82.5238 87.9576 88.9372 89.0367 270.2027 687.0917 687.9002 691.7737 694.0701 695.9808 698.6201 890.5992 891.5529 899.4318 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.694432 -0.396820 -0.397192 -0.405374 -0.820079 0.531658 0.523236 0.473569 0.464897 0.470057 -0.900081 0.476152 -0.910983 0.480772 0.474727 0.474463 -0.907799 0.465911 -0.865637 0.473930 -0.870678 0.470838 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3056 9.3968 9.3972 9.4054 8.8201 0.4683 0.4768 0.5264 0.5351 0.5299 8.9001 0.5238 8.9110 0.5192 0.5253 0.5255 8.9078 0.5341 8.8656 0.5261 8.8707 0.5292 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 0.6944 -0.3968 -0.3972 -0.4054 -0.8201 0.5317 0.5232 0.4736 0.4649 0.4701 -0.9001 0.4762 -0.9110 0.4808 0.4747 0.4745 -0.9078 0.4659 -0.8656 0.4739 -0.8707 0.4708 3.6853 1.0019 1.0003 0.9962 1.8113 0.7357 0.7479 0.7642 0.7681 0.7684 1.6730 0.7971 1.6580 0.7965 0.7598 0.7599 1.6451 0.8076 1.6949 0.7619 1.6855 0.7708 3.6853 1.0019 1.0003 0.9962 1.8113 0.7357 0.7479 0.7642 0.7681 0.7684 1.6730 0.7971 1.6580 0.7965 0.7598 0.7599 1.6451 0.8076 1.6949 0.7619 1.6855 0.7708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9555 0.9621 0.9307 0.7579 0.4858 0.5132 0.2439 0.2290 0.7548 0.7691 0.7575 0.6423 0.7594 0.1539 0.6093 0.7589 0.1854 0.6587 0.1486 0.7579 0.7517 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007740509 -781.663515805303 5.10200 -4.34171 0.76029 -10.00020 9.97289 -0.02731 -2.72033 2.22601 -0.49432 0.90727 2.30609 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.4843,.8926,.0801;-1.557,.5365,.8867;-.6366,2.1831,-.4099;.7074,.7952,.8022;-.471,-.0437,-1.0944;-.3602,-1.0658,-.8943;.1586,.2185,-1.8665;2.7773,1.7629,-.72;-2.1074,-3.1532,1.616;-1.1262,-.5888,3.2586;1.0956,.6174,-2.9678;1.727,1.2282,-2.5179;-.2244,-2.4867,-.7005;-.5798,-2.7601,.1906;.6021,1.1745,-3.5803;.7166,-2.6936,-.6761;-1.1476,-3.2146,1.6564;-.8763,-2.5014,2.2753;2.7077,2.2609,-1.5417;2.1041,2.9793,-1.323;-.3756,-1.1885,3.3257;.314,-.7489,2.8166; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 658.4502271233 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 2.026e-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 0.008 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.4843,.8926,.0801;-1.557,.5365,.8867;-.6366,2.1831,-.4099;.7074,.7952,.8022;-.471,-.0437,-1.0944;-.3602,-1.0658,-.8943;.1586,.2185,-1.8665;2.7773,1.7629,-.72;-2.1074,-3.1532,1.616;-1.1262,-.5888,3.2586;1.0956,.6174,-2.9678;1.727,1.2282,-2.5179;-.2244,-2.4867,-.7005;-.5798,-2.7601,.1906;.6021,1.1745,-3.5803;.7166,-2.6936,-.6761;-1.1476,-3.2146,1.6564;-.8763,-2.5014,2.2753;2.7077,2.2609,-1.5417;2.1041,2.9793,-1.323;-.3756,-1.1885,3.3257;.314,-.7489,2.8166; 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 1592 GEPOL Volume 1059.2057 GEPOL Surface-area 802.9983 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72372230 658.45022712 -1440.17394943 -2395.93227968 955.75833025 -0.06550706 -1558.65286891 776.92914661 2.00617119 46.000054607554 46.000054607554 92.000109215107 -49.233608614809 -4.183580951727 -53.417189566536 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5790 -681.5614 -681.5522 -531.0691 -530.6482 -530.5735 -530.5730 -530.5270 -530.2415 -192.1749 -35.6161 -34.3153 -34.2666 -31.3976 -30.7559 -30.6436 -30.4436 -30.2118 -29.9273 -17.6423 -17.3194 -16.3102 -16.2987 -16.1669 -16.1454 -16.0114 -15.9569 -15.2366 -14.9739 -13.5257 -13.1063 -12.9692 -12.9232 -12.5965 -12.4528 -12.3650 -12.2045 -11.9696 -11.8216 -11.4674 -11.2307 -10.5453 -10.4098 -10.3500 -10.2897 -10.1318 3.0699 3.4390 4.3630 4.8757 5.1194 5.8503 6.2026 6.7193 7.2480 7.9461 8.2020 8.3837 8.6053 9.3656 10.2215 10.5905 11.4759 13.0814 14.0099 15.0555 22.0251 22.3284 22.5564 22.8648 23.4225 23.9588 24.6217 25.0102 25.4224 25.5543 26.0940 26.5953 26.8852 27.2223 27.6155 28.1597 28.2701 28.7316 29.4892 29.8633 30.2912 30.5311 31.0397 31.4699 31.6666 32.1025 32.1383 32.3488 32.4580 32.7623 33.2306 33.4897 33.7732 33.9331 34.3842 34.4828 35.2323 35.6579 36.0713 36.2677 36.9722 37.3223 38.1826 38.6848 39.0145 40.7288 42.1208 45.1008 46.0756 46.3854 47.0720 47.3707 47.5075 47.7593 47.9379 48.0568 48.1274 48.1638 48.3070 48.3699 48.4482 48.5433 48.5933 48.7144 48.8829 48.9957 49.1468 49.2736 49.9814 51.3889 52.1951 52.5011 52.8341 53.2152 53.7722 56.4028 56.9923 60.4055 64.9472 65.0710 67.0457 67.2527 68.5088 68.5798 69.1272 69.5890 70.0026 72.4751 72.4964 74.4289 74.6356 75.9138 76.8071 80.6460 82.5390 87.9514 88.9674 89.0478 270.2173 687.0913 687.8995 691.7812 694.0995 695.9951 698.6325 890.6131 891.5612 899.4351 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.693529 -0.396607 -0.397176 -0.405096 -0.820056 0.531649 0.523373 0.473617 0.464892 0.470095 -0.900231 0.476320 -0.910949 0.480726 0.474762 0.474428 -0.907786 0.465945 -0.865602 0.474017 -0.870698 0.470847 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3065 9.3966 9.3972 9.4051 8.8201 0.4684 0.4766 0.5264 0.5351 0.5299 8.9002 0.5237 8.9109 0.5193 0.5252 0.5256 8.9078 0.5341 8.8656 0.5260 8.8707 0.5292 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 0.6935 -0.3966 -0.3972 -0.4051 -0.8201 0.5316 0.5234 0.4736 0.4649 0.4701 -0.9002 0.4763 -0.9109 0.4807 0.4748 0.4744 -0.9078 0.4659 -0.8656 0.4740 -0.8707 0.4708 3.6865 1.0021 1.0002 0.9965 1.8112 0.7357 0.7478 0.7643 0.7681 0.7683 1.6728 0.7970 1.6581 0.7965 0.7598 0.7599 1.6451 0.8075 1.6949 0.7617 1.6854 0.7708 3.6865 1.0021 1.0002 0.9965 1.8112 0.7357 0.7478 0.7643 0.7681 0.7683 1.6728 0.7970 1.6581 0.7965 0.7598 0.7599 1.6451 0.8075 1.6949 0.7617 1.6854 0.7708 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9560 0.9622 0.9310 0.7582 0.4858 0.5127 0.2439 0.2293 0.7548 0.7691 0.7576 0.6419 0.7594 0.1541 0.6094 0.7590 0.1854 0.6588 0.1484 0.7578 0.7517 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007741614 -781.663556489783 5.11974 -4.35649 0.76325 -9.99705 9.98182 -0.01523 -2.71277 2.22254 -0.49022 0.90725 2.30605 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.4879,.8931,.0784;-1.5602,.5396,.8863;-.6413,2.1821,-.4147;.7039,.7994,.7999;-.4736,-.0456,-1.0934;-.3613,-1.067,-.8925;.1569,.2166,-1.8648;2.7771,1.7624,-.7182;-2.1125,-3.1441,1.6095;-1.1182,-.5909,3.263;1.0923,.616,-2.9637;1.7268,1.2221,-2.5124;-.2175,-2.4882,-.7003;-.5767,-2.7627,.1885;.6006,1.1761,-3.5748;.724,-2.6907,-.6681;-1.1532,-3.2119,1.6524;-.8797,-2.4994,2.271;2.707,2.2583,-1.5413;2.107,2.9805,-1.3241;-.3677,-1.1912,3.3235;.3184,-.7505,2.8113; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 658.6041675436 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 2.025e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.4879,.8931,.0784;-1.5602,.5396,.8863;-.6413,2.1821,-.4147;.7039,.7994,.7999;-.4736,-.0456,-1.0934;-.3613,-1.067,-.8925;.1569,.2166,-1.8648;2.7771,1.7624,-.7182;-2.1125,-3.1441,1.6095;-1.1182,-.5909,3.263;1.0923,.616,-2.9637;1.7268,1.2221,-2.5124;-.2175,-2.4882,-.7003;-.5767,-2.7627,.1885;.6006,1.1761,-3.5748;.724,-2.6907,-.6681;-1.1532,-3.2119,1.6524;-.8797,-2.4994,2.271;2.707,2.2583,-1.5413;2.107,2.9805,-1.3241;-.3677,-1.1912,3.3235;.3184,-.7505,2.8113; 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 1591 GEPOL Volume 1059.1278 GEPOL Surface-area 803.3674 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72373452 658.60416754 -1440.32790207 -2396.23800953 955.91010746 -0.06559446 -1558.65906101 776.93532649 2.00616320 46.000055835678 46.000055835678 92.000111671355 -49.234393595994 -4.183683205983 -53.418076801976 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5781 -681.5598 -681.5465 -531.0658 -530.6493 -530.5749 -530.5708 -530.5241 -530.2422 -192.1681 -35.6177 -34.3130 -34.2673 -31.4016 -30.7565 -30.6444 -30.4455 -30.2130 -29.9294 -17.6437 -17.3211 -16.3184 -16.2977 -16.1681 -16.1452 -16.0101 -15.9595 -15.2380 -14.9731 -13.5293 -13.1079 -12.9669 -12.9230 -12.5969 -12.4513 -12.3652 -12.2047 -11.9692 -11.8211 -11.4648 -11.2312 -10.5463 -10.4084 -10.3499 -10.2904 -10.1316 3.0692 3.4383 4.3667 4.8773 5.1184 5.8546 6.2039 6.7211 7.2505 7.9482 8.2021 8.3854 8.6148 9.3713 10.2312 10.5939 11.4875 13.0905 14.0113 15.0685 22.0118 22.3270 22.5583 22.8640 23.4184 23.9573 24.6222 25.0152 25.4287 25.5571 26.0965 26.5912 26.8820 27.2267 27.6208 28.1582 28.2712 28.7349 29.4910 29.8660 30.2902 30.5340 31.0488 31.4675 31.6649 32.1098 32.1464 32.3549 32.4549 32.7582 33.2230 33.4832 33.7697 33.9379 34.3884 34.4857 35.2412 35.6487 36.0773 36.2697 36.9623 37.3254 38.1753 38.6716 39.0245 40.7316 42.1249 45.1041 46.0976 46.4041 47.0780 47.3736 47.5042 47.7645 47.9369 48.0547 48.1295 48.1623 48.3048 48.3693 48.4432 48.5403 48.5959 48.7205 48.8800 49.0079 49.1556 49.2753 49.9845 51.3909 52.2090 52.5068 52.8352 53.2211 53.7798 56.3987 57.0087 60.4314 64.9411 65.0800 67.0477 67.2748 68.5014 68.5837 69.1372 69.5940 70.0167 72.4872 72.4961 74.4605 74.6236 75.9338 76.8416 80.6802 82.5590 87.9574 88.9933 89.0568 270.2391 687.0949 687.9011 691.7857 694.1109 695.9992 698.6439 890.6259 891.5702 899.4451 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.692434 -0.396330 -0.397273 -0.404783 -0.819902 0.531533 0.523629 0.473665 0.464903 0.470114 -0.900335 0.476540 -0.910862 0.480633 0.474898 0.474343 -0.907690 0.465857 -0.865614 0.474081 -0.870668 0.470826 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3076 9.3963 9.3973 9.4048 8.8199 0.4685 0.4764 0.5263 0.5351 0.5299 8.9003 0.5235 8.9109 0.5194 0.5251 0.5257 8.9077 0.5341 8.8656 0.5259 8.8707 0.5292 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 0.6924 -0.3963 -0.3973 -0.4048 -0.8199 0.5315 0.5236 0.4737 0.4649 0.4701 -0.9003 0.4765 -0.9109 0.4806 0.4749 0.4743 -0.9077 0.4659 -0.8656 0.4741 -0.8707 0.4708 3.6881 1.0025 0.9999 0.9968 1.8113 0.7360 0.7473 0.7642 0.7681 0.7681 1.6727 0.7969 1.6583 0.7966 0.7597 0.7600 1.6452 0.8075 1.6950 0.7617 1.6854 0.7708 3.6881 1.0025 0.9999 0.9968 1.8113 0.7360 0.7473 0.7642 0.7681 0.7681 1.6727 0.7969 1.6583 0.7966 0.7597 0.7600 1.6452 0.8075 1.6950 0.7617 1.6854 0.7708 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9567 0.9621 0.9314 0.7587 0.4861 0.5121 0.2438 0.2296 0.7547 0.7691 0.7578 0.6415 0.7593 0.1543 0.6097 0.7591 0.1853 0.6590 0.1483 0.7578 0.7517 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007744704 -781.663569236006 5.15380 -4.37893 0.77487 -10.00300 9.99657 -0.00643 -2.68867 2.20932 -0.47935 0.91117 2.31601 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.4879,.8931,.0784;-1.5602,.5396,.8863;-.6413,2.1821,-.4147;.7039,.7994,.7999;-.4736,-.0456,-1.0934;-.3613,-1.067,-.8925;.1569,.2166,-1.8648;2.7771,1.7624,-.7182;-2.1125,-3.1441,1.6095;-1.1182,-.5909,3.263;1.0923,.616,-2.9637;1.7268,1.2221,-2.5124;-.2175,-2.4882,-.7003;-.5767,-2.7627,.1885;.6006,1.1761,-3.5748;.724,-2.6907,-.6681;-1.1532,-3.2119,1.6524;-.8797,-2.4994,2.271;2.707,2.2583,-1.5413;2.107,2.9805,-1.3241;-.3677,-1.1912,3.3235;.3184,-.7505,2.8113; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 658.6041675436 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 2.025e-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 0.008 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.4879,.8931,.0784;-1.5602,.5396,.8863;-.6413,2.1821,-.4147;.7039,.7994,.7999;-.4736,-.0456,-1.0934;-.3613,-1.067,-.8925;.1569,.2166,-1.8648;2.7771,1.7624,-.7182;-2.1125,-3.1441,1.6095;-1.1182,-.5909,3.263;1.0923,.616,-2.9637;1.7268,1.2221,-2.5124;-.2175,-2.4882,-.7003;-.5767,-2.7627,.1885;.6006,1.1761,-3.5748;.724,-2.6907,-.6681;-1.1532,-3.2119,1.6524;-.8797,-2.4994,2.271;2.707,2.2583,-1.5413;2.107,2.9805,-1.3241;-.3677,-1.1912,3.3235;.3184,-.7505,2.8113; 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 1591 GEPOL Volume 1059.1278 GEPOL Surface-area 803.3674 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72372332 658.60416754 -1440.32789086 -2396.23703316 955.90914230 -0.06559427 -1558.65819146 776.93446815 2.00616430 46.000055834590 46.000055834590 92.000111669180 -49.234371703681 -4.183682243730 -53.418053947412 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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