Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2107,-1.6578,-1.9932;1.3212,-2.201,1.1846;4.5129,-.3069,.6727;-2.4008,-2.0061,-1.3911;-2.8392,-2.8001,-1.7139;.6798,.8963,1.2648;.617,.8765,.2841;-2.2561,-2.1524,-.4154;1.4959,1.4101,1.444;.6295,-1.8147,1.757;.7025,-.8486,1.6236;4.325,-.6265,-.2154;3.8875,.1296,-.6535;2.996,2.4031,1.4223;3.1336,2.2478,.4676;2.6657,3.3055,1.4762;-3.8653,.3458,-1.0529;-3.4179,-.4869,-1.2985;-3.84,.3299,-.0779;2.7368,-2.7979,.2496;3.2769,-2.0013,.0514;2.4853,-3.1462,-.6103;-3.2843,.2054,1.6981;-3.9167,.3452,2.4092;-2.6899,.9963,1.6991;-1.9411,2.2043,-1.3359;-2.6661,1.5311,-1.306;-2.2329,2.8821,-1.9531;-1.6471,2.326,1.4984;-.7824,1.8635,1.5192;-1.794,2.4814,.549;-1.9939,-2.2396,1.2055;-1.031,-2.1128,1.3684;-2.4144,-1.4063,1.488;3.0982,1.6343,-1.2348;3.4469,2.1351,-1.9784;2.1487,1.473,-1.4259;.4931,.9765,-1.4901;.3454,.0354,-1.741;-.7451,-1.8341,-1.8526;-.372,1.4345,-1.5522;.6225,-1.9465,-1.1726; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1276.9504178445 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.057e-02 Time for diagonalization 0.013 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 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2107,-1.6578,-1.9932;1.3212,-2.201,1.1846;4.5129,-.3069,.6727;-2.4008,-2.0061,-1.3911;-2.8392,-2.8001,-1.7139;.6798,.8963,1.2648;.617,.8765,.2841;-2.2561,-2.1524,-.4154;1.4959,1.4101,1.444;.6295,-1.8147,1.757;.7025,-.8486,1.6236;4.325,-.6265,-.2154;3.8875,.1296,-.6535;2.996,2.4031,1.4223;3.1336,2.2478,.4676;2.6657,3.3055,1.4762;-3.8653,.3458,-1.0529;-3.4179,-.4869,-1.2985;-3.84,.3299,-.0779;2.7368,-2.7979,.2496;3.2769,-2.0013,.0514;2.4853,-3.1462,-.6103;-3.2843,.2054,1.6981;-3.9167,.3452,2.4092;-2.6899,.9963,1.6991;-1.9411,2.2043,-1.3359;-2.6661,1.5311,-1.306;-2.2329,2.8821,-1.9531;-1.6471,2.326,1.4984;-.7824,1.8635,1.5192;-1.794,2.4814,.549;-1.9939,-2.2396,1.2055;-1.031,-2.1128,1.3684;-2.4144,-1.4063,1.488;3.0982,1.6343,-1.2348;3.4469,2.1351,-1.9784;2.1487,1.473,-1.4259;.4931,.9765,-1.4901;.3454,.0354,-1.741;-.7451,-1.8341,-1.8526;-.372,1.4345,-1.5522;.6225,-1.9465,-1.1726; 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 3014 GEPOL Volume 1612.1011 GEPOL Surface-area 1259.4833 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04776628 1276.95041784 -2344.99818412 -4019.00793602 1674.00975189 -0.10069203 -2129.35395622 1061.30618994 2.00635215 69.999975194984 69.999975194984 139.999950389967 -70.157547621138 -6.264467969852 -76.422015590990 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.8214 24.0150 24.3357 24.6924 24.7453 24.9320 25.1022 25.1918 25.4265 25.6735 25.9209 26.1370 26.3072 26.3641 26.9489 27.1434 27.3638 27.4726 27.7275 27.9903 28.1074 28.4582 28.5631 28.7630 28.9590 29.3182 29.5873 29.8731 29.9187 30.2120 30.4790 30.8421 31.2338 31.2561 31.4149 31.6913 31.9301 32.1721 32.3636 32.5789 32.6652 33.0393 33.2200 33.2887 33.3119 33.4937 33.8259 34.1417 34.3162 34.7802 34.9893 35.5218 37.0256 37.5894 37.7771 37.9121 38.4831 39.2794 39.8226 40.4468 41.0489 46.2664 46.7109 47.6908 47.9174 47.9789 48.1343 48.2047 48.2528 48.3043 48.3072 48.3849 48.4420 48.4799 48.5244 48.5470 48.5751 48.6180 48.6425 48.6482 48.6733 48.7327 48.7486 48.7722 48.8105 48.8963 48.9373 48.9652 49.0526 49.0945 49.1629 49.1845 49.2312 49.2890 49.3267 49.4084 49.7236 50.1112 50.3424 50.9062 51.3583 51.6575 52.4394 52.6852 53.0250 53.2341 53.3545 53.5851 53.8961 54.0491 54.1852 54.7301 54.8716 55.3450 55.9700 56.0681 56.2735 67.8459 68.1913 68.3846 68.5048 69.0930 69.2695 69.6804 69.8366 69.9614 69.9749 70.6816 71.1505 72.0053 72.5956 73.5006 73.9630 74.4495 74.7826 74.8996 74.9044 75.0198 75.1358 75.2053 75.4546 75.6782 75.9698 76.0551 76.2501 686.7855 687.7040 689.8466 690.9779 691.8909 692.5421 693.8818 694.4264 694.8365 695.3256 695.8868 696.4118 697.1527 697.2636 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.917776 0.455179 0.459777 -0.902495 0.468476 -0.930436 0.460250 0.471382 0.458293 -0.958724 0.453114 -0.911160 0.465080 -0.908763 0.462615 0.460326 -0.938524 0.455535 0.451098 -0.916370 0.459495 0.459471 -0.902174 0.466245 0.465318 -0.900899 0.467262 0.468167 -0.940198 0.456680 0.449401 -0.954106 0.455533 0.453994 -0.896640 0.473436 0.481151 -0.944312 0.464963 0.465119 0.469475 0.445743 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9178 0.5448 0.5402 8.9025 0.5315 8.9304 0.5398 0.5286 0.5417 8.9587 0.5469 8.9112 0.5349 8.9088 0.5374 0.5397 8.9385 0.5445 0.5489 8.9164 0.5405 0.5405 8.9022 0.5338 0.5347 8.9009 0.5327 0.5318 8.9402 0.5433 0.5506 8.9541 0.5445 0.5460 8.8966 0.5266 0.5188 8.9443 0.5350 0.5349 0.5305 0.5543 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9178 0.4552 0.4598 -0.9025 0.4685 -0.9304 0.4602 0.4714 0.4583 -0.9587 0.4531 -0.9112 0.4651 -0.9088 0.4626 0.4603 -0.9385 0.4555 0.4511 -0.9164 0.4595 0.4595 -0.9022 0.4662 0.4653 -0.9009 0.4673 0.4682 -0.9402 0.4567 0.4494 -0.9541 0.4555 0.4540 -0.8966 0.4734 0.4812 -0.9443 0.4650 0.4651 0.4695 0.4457 1.6251 0.8196 0.7729 1.6886 0.7655 1.6581 0.8130 0.8043 0.8172 1.5816 0.8188 1.6315 0.8070 1.6342 0.8069 0.7731 1.6085 0.8149 0.8184 1.6247 0.8151 0.7751 1.6763 0.7676 0.8108 1.6825 0.8085 0.7659 1.6066 0.8162 0.8181 1.5889 0.8229 0.8150 1.6939 0.7617 0.7886 1.6388 0.8105 0.8096 0.8049 0.8022 1.6251 0.8196 0.7729 1.6886 0.7655 1.6581 0.8130 0.8043 0.8172 1.5816 0.8188 1.6315 0.8070 1.6342 0.8069 0.7731 1.6085 0.8149 0.8184 1.6247 0.8151 0.7751 1.6763 0.7676 0.8108 1.6825 0.8085 0.7659 1.6066 0.8162 0.8181 1.5889 0.8229 0.8150 1.6939 0.7617 0.7886 1.6388 0.8105 0.8096 0.8049 0.8022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1684 0.6602 0.7574 0.6794 0.1371 0.7728 0.7636 0.6060 0.1266 0.1495 0.6520 0.6653 0.1369 0.1438 0.1513 0.1918 0.1520 0.6799 0.1638 0.6775 0.1515 0.1287 0.6793 0.7739 0.1235 0.6898 0.6955 0.1779 0.1229 0.6631 0.7704 0.7657 0.6280 0.1223 0.1799 0.6275 0.7639 0.1113 0.1425 0.6738 0.7062 0.6585 0.6915 0.7592 0.6456 0.1360 0.6404 0.6570 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 6 37 7 31 8 13 9 10 9 32 11 12 11 20 12 34 13 14 13 15 14 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 30 25 40 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018265009 -1067.933697001438 -0.34029 0.28411 -0.05619 2.11040 0.35246 2.46286 -1.89669 -0.41744 -2.31413 3.37995 8.59114 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2132,-1.6579,-1.9902;1.3197,-2.198,1.1795;4.5159,-.3088,.6687;-2.3995,-2.0075,-1.3913;-2.8366,-2.8019,-1.7146;.6788,.8969,1.266;.6156,.8781,.2852;-2.2595,-2.1523,-.4146;1.4962,1.4092,1.4443;.6284,-1.8135,1.7546;.7017,-.8471,1.624;4.3244,-.6271,-.2191;3.8868,.1304,-.6549;2.9969,2.4005,1.4232;3.1328,2.2472,.4678;2.6658,3.3022,1.4782;-3.8638,.3447,-1.0534;-3.4157,-.4879,-1.2983;-3.839,.3287,-.0784;2.7362,-2.7956,.2506;3.2777,-2.0011,.0476;2.4904,-3.1532,-.6075;-3.2846,.2061,1.6982;-3.9176,.3471,2.4084;-2.6905,.9973,1.699;-1.9412,2.2042,-1.3358;-2.6657,1.5304,-1.3058;-2.2333,2.8814,-1.9536;-1.6481,2.3275,1.4986;-.7834,1.8647,1.5202;-1.7941,2.4813,.5489;-1.9951,-2.2393,1.2049;-1.032,-2.1128,1.3674;-2.415,-1.4055,1.4875;3.0973,1.6346,-1.2349;3.4462,2.1348,-1.979;2.1475,1.4738,-1.4257;.493,.9775,-1.4892;.3464,.0353,-1.7379;-.7443,-1.8305,-1.8517;-.3726,1.4346,-1.552;.6217,-1.9453,-1.1672; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1277.1098609686 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.054e-02 Time for diagonalization 0.014 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 0.031 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2132,-1.6579,-1.9902;1.3197,-2.198,1.1795;4.5159,-.3088,.6687;-2.3995,-2.0075,-1.3913;-2.8366,-2.8019,-1.7146;.6788,.8969,1.266;.6156,.8781,.2852;-2.2595,-2.1523,-.4146;1.4962,1.4092,1.4443;.6284,-1.8135,1.7546;.7017,-.8471,1.624;4.3244,-.6271,-.2191;3.8868,.1304,-.6549;2.9969,2.4005,1.4232;3.1328,2.2472,.4678;2.6658,3.3022,1.4782;-3.8638,.3447,-1.0534;-3.4157,-.4879,-1.2983;-3.839,.3287,-.0784;2.7362,-2.7956,.2506;3.2777,-2.0011,.0476;2.4904,-3.1532,-.6075;-3.2846,.2061,1.6982;-3.9176,.3471,2.4084;-2.6905,.9973,1.699;-1.9412,2.2042,-1.3358;-2.6657,1.5304,-1.3058;-2.2333,2.8814,-1.9536;-1.6481,2.3275,1.4986;-.7834,1.8647,1.5202;-1.7941,2.4813,.5489;-1.9951,-2.2393,1.2049;-1.032,-2.1128,1.3674;-2.415,-1.4055,1.4875;3.0973,1.6346,-1.2349;3.4462,2.1348,-1.979;2.1475,1.4738,-1.4257;.493,.9775,-1.4892;.3464,.0353,-1.7379;-.7443,-1.8305,-1.8517;-.3726,1.4346,-1.552;.6217,-1.9453,-1.1672; 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 3014 GEPOL Volume 1612.0158 GEPOL Surface-area 1259.4570 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04781419 1277.10986097 -2345.15767516 -4019.33234665 1674.17467149 -0.10062544 -2129.34870620 1061.30089201 2.00635722 69.999973997599 69.999973997599 139.999947995199 -70.157009950385 -6.264519779603 -76.421529729988 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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69.9647 69.9801 70.6888 71.1522 72.0153 72.5947 73.5007 73.9612 74.4489 74.7807 74.9047 74.9157 75.0181 75.1336 75.1919 75.4605 75.6688 75.9719 76.0575 76.2630 686.7882 687.7074 689.8479 690.9868 691.8932 692.5476 693.8891 694.4333 694.8445 695.3345 695.8908 696.4196 697.1590 697.2731 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.917716 0.455448 0.459778 -0.902569 0.468480 -0.930401 0.460172 0.471441 0.458252 -0.958933 0.453064 -0.911182 0.465131 -0.908662 0.462616 0.460294 -0.938486 0.455535 0.451104 -0.916412 0.459635 0.459430 -0.902156 0.466254 0.465289 -0.900936 0.467309 0.468174 -0.940147 0.456657 0.449393 -0.954098 0.455537 0.454047 -0.896701 0.473440 0.481204 -0.944355 0.464903 0.465076 0.469526 0.445564 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9177 0.5446 0.5402 8.9026 0.5315 8.9304 0.5398 0.5286 0.5417 8.9589 0.5469 8.9112 0.5349 8.9087 0.5374 0.5397 8.9385 0.5445 0.5489 8.9164 0.5404 0.5406 8.9022 0.5337 0.5347 8.9009 0.5327 0.5318 8.9401 0.5433 0.5506 8.9541 0.5445 0.5460 8.8967 0.5266 0.5188 8.9444 0.5351 0.5349 0.5305 0.5544 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9177 0.4554 0.4598 -0.9026 0.4685 -0.9304 0.4602 0.4714 0.4583 -0.9589 0.4531 -0.9112 0.4651 -0.9087 0.4626 0.4603 -0.9385 0.4555 0.4511 -0.9164 0.4596 0.4594 -0.9022 0.4663 0.4653 -0.9009 0.4673 0.4682 -0.9401 0.4567 0.4494 -0.9541 0.4555 0.4540 -0.8967 0.4734 0.4812 -0.9444 0.4649 0.4651 0.4695 0.4456 1.6253 0.8193 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0.1521 0.6798 0.1639 0.6772 0.1517 0.1289 0.6793 0.7739 0.1235 0.6897 0.6954 0.1780 0.1229 0.6627 0.7706 0.7657 0.6280 0.1223 0.1799 0.6273 0.7639 0.1114 0.1426 0.6739 0.7062 0.6584 0.6915 0.7592 0.6454 0.1362 0.6402 0.6568 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 6 37 7 31 8 13 9 10 9 32 11 12 11 20 12 34 13 14 13 15 14 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 30 25 40 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018270711 -1067.933687038926 -0.33892 0.28441 -0.05451 2.10564 0.35212 2.45775 -1.89669 -0.41690 -2.31359 3.37583 8.58067 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2163,-1.6551,-1.9822;1.3185,-2.1964,1.1746;4.5208,-.3128,.6582;-2.398,-2.0088,-1.3918;-2.8322,-2.8048,-1.715;.6758,.8983,1.269;.6136,.8811,.2879;-2.2558,-2.1544,-.4152;1.4949,1.4088,1.4467;.6254,-1.8114,1.7488;.701,-.8449,1.6186;4.3239,-.6293,-.2289;3.8853,.1301,-.6611;2.9976,2.3938,1.4257;3.1337,2.2427,.4698;2.6668,3.2954,1.4807;-3.8606,.3427,-1.0545;-3.4126,-.4903,-1.2985;-3.8364,.3263,-.0793;2.737,-2.7933,.2521;3.2766,-1.998,.0458;2.4943,-3.1572,-.6046;-3.2857,.2081,1.698;-3.9197,.3513,2.407;-2.6918,.9994,1.6989;-1.9415,2.2036,-1.3354;-2.665,1.5285,-1.3058;-2.2341,2.8798,-1.9542;-1.6507,2.3308,1.499;-.7858,1.8685,1.5216;-1.7952,2.4828,.5486;-1.9985,-2.2382,1.2034;-1.0352,-2.1111,1.3653;-2.4184,-1.4042,1.486;3.0952,1.6351,-1.2349;3.4442,2.1346,-1.9794;2.145,1.4746,-1.4249;.4927,.98,-1.4858;.3476,.0365,-1.7327;-.7413,-1.8315,-1.8432;-.3734,1.4362,-1.5501;.6266,-1.9445,-1.1603; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1277.5116121714 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.046e-02 Time for diagonalization 0.013 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 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2163,-1.6551,-1.9822;1.3185,-2.1964,1.1746;4.5208,-.3128,.6582;-2.398,-2.0088,-1.3918;-2.8322,-2.8048,-1.715;.6758,.8983,1.269;.6136,.8811,.2879;-2.2558,-2.1544,-.4152;1.4949,1.4088,1.4467;.6254,-1.8114,1.7488;.701,-.8449,1.6186;4.3239,-.6293,-.2289;3.8853,.1301,-.6611;2.9976,2.3938,1.4257;3.1337,2.2427,.4698;2.6668,3.2954,1.4807;-3.8606,.3427,-1.0545;-3.4126,-.4903,-1.2985;-3.8364,.3263,-.0793;2.737,-2.7933,.2521;3.2766,-1.998,.0458;2.4943,-3.1572,-.6046;-3.2857,.2081,1.698;-3.9197,.3513,2.407;-2.6918,.9994,1.6989;-1.9415,2.2036,-1.3354;-2.665,1.5285,-1.3058;-2.2341,2.8798,-1.9542;-1.6507,2.3308,1.499;-.7858,1.8685,1.5216;-1.7952,2.4828,.5486;-1.9985,-2.2382,1.2034;-1.0352,-2.1111,1.3653;-2.4184,-1.4042,1.486;3.0952,1.6351,-1.2349;3.4442,2.1346,-1.9794;2.145,1.4746,-1.4249;.4927,.98,-1.4858;.3476,.0365,-1.7327;-.7413,-1.8315,-1.8432;-.3734,1.4362,-1.5501;.6266,-1.9445,-1.1603; 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 3014 GEPOL Volume 1611.7340 GEPOL Surface-area 1258.7765 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04796963 1277.51161217 -2345.55958180 -4020.14307204 1674.58349023 -0.10060234 -2129.34423279 1061.29626316 2.00636175 69.999975740657 69.999975740657 139.999951481315 -70.156378986717 -6.264693907821 -76.421072894537 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9179 0.5443 0.5402 8.9027 0.5315 8.9305 0.5399 0.5284 0.5417 8.9593 0.5469 8.9112 0.5348 8.9085 0.5374 0.5397 8.9386 0.5444 0.5489 8.9164 0.5402 0.5406 8.9021 0.5337 0.5347 8.9010 0.5326 0.5318 8.9401 0.5434 0.5506 8.9540 0.5444 0.5459 8.8969 0.5266 0.5187 8.9446 0.5350 0.5349 0.5304 0.5546 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9179 0.4557 0.4598 -0.9027 0.4685 -0.9305 0.4601 0.4716 0.4583 -0.9593 0.4531 -0.9112 0.4652 -0.9085 0.4626 0.4603 -0.9386 0.4556 0.4511 -0.9164 0.4598 0.4594 -0.9021 0.4663 0.4653 -0.9010 0.4674 0.4682 -0.9401 0.4566 0.4494 -0.9540 0.4556 0.4541 -0.8969 0.4734 0.4813 -0.9446 0.4650 0.4651 0.4696 0.4454 1.6251 0.8190 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0.1924 0.1524 0.6794 0.1640 0.6769 0.1522 0.1292 0.6794 0.7739 0.1234 0.6895 0.6953 0.1783 0.1230 0.6621 0.7706 0.7657 0.6281 0.1222 0.1799 0.6269 0.7639 0.1114 0.1429 0.6741 0.7061 0.6582 0.6915 0.7592 0.6448 0.1367 0.6396 0.6564 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 6 37 7 31 8 13 9 10 9 32 11 12 11 20 12 34 13 14 13 15 14 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 30 25 40 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018285232 -1067.933706371279 -0.32079 0.28369 -0.03710 2.09233 0.35147 2.44380 -1.89704 -0.41539 -2.31243 3.36465 8.55226 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2163,-1.6551,-1.9822;1.3185,-2.1964,1.1746;4.5208,-.3128,.6582;-2.398,-2.0088,-1.3918;-2.8322,-2.8048,-1.715;.6758,.8983,1.269;.6136,.8811,.2879;-2.2558,-2.1544,-.4152;1.4949,1.4088,1.4467;.6254,-1.8114,1.7488;.701,-.8449,1.6186;4.3239,-.6293,-.2289;3.8853,.1301,-.6611;2.9976,2.3938,1.4257;3.1337,2.2427,.4698;2.6668,3.2954,1.4807;-3.8606,.3427,-1.0545;-3.4126,-.4903,-1.2985;-3.8364,.3263,-.0793;2.737,-2.7933,.2521;3.2766,-1.998,.0458;2.4943,-3.1572,-.6046;-3.2857,.2081,1.698;-3.9197,.3513,2.407;-2.6918,.9994,1.6989;-1.9415,2.2036,-1.3354;-2.665,1.5285,-1.3058;-2.2341,2.8798,-1.9542;-1.6507,2.3308,1.499;-.7858,1.8685,1.5216;-1.7952,2.4828,.5486;-1.9985,-2.2382,1.2034;-1.0352,-2.1111,1.3653;-2.4184,-1.4042,1.486;3.0952,1.6351,-1.2349;3.4442,2.1346,-1.9794;2.145,1.4746,-1.4249;.4927,.98,-1.4858;.3476,.0365,-1.7327;-.7413,-1.8315,-1.8432;-.3734,1.4362,-1.5501;.6266,-1.9445,-1.1603; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1277.5116121714 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.046e-02 Time for diagonalization 0.013 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 0.025 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2163,-1.6551,-1.9822;1.3185,-2.1964,1.1746;4.5208,-.3128,.6582;-2.398,-2.0088,-1.3918;-2.8322,-2.8048,-1.715;.6758,.8983,1.269;.6136,.8811,.2879;-2.2558,-2.1544,-.4152;1.4949,1.4088,1.4467;.6254,-1.8114,1.7488;.701,-.8449,1.6186;4.3239,-.6293,-.2289;3.8853,.1301,-.6611;2.9976,2.3938,1.4257;3.1337,2.2427,.4698;2.6668,3.2954,1.4807;-3.8606,.3427,-1.0545;-3.4126,-.4903,-1.2985;-3.8364,.3263,-.0793;2.737,-2.7933,.2521;3.2766,-1.998,.0458;2.4943,-3.1572,-.6046;-3.2857,.2081,1.698;-3.9197,.3513,2.407;-2.6918,.9994,1.6989;-1.9415,2.2036,-1.3354;-2.665,1.5285,-1.3058;-2.2341,2.8798,-1.9542;-1.6507,2.3308,1.499;-.7858,1.8685,1.5216;-1.7952,2.4828,.5486;-1.9985,-2.2382,1.2034;-1.0352,-2.1111,1.3653;-2.4184,-1.4042,1.486;3.0952,1.6351,-1.2349;3.4442,2.1346,-1.9794;2.145,1.4746,-1.4249;.4927,.98,-1.4858;.3476,.0365,-1.7327;-.7413,-1.8315,-1.8432;-.3734,1.4362,-1.5501;.6266,-1.9445,-1.1603; 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 3014 GEPOL Volume 1611.7340 GEPOL Surface-area 1258.7765 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04799289 1277.51161217 -2345.55960506 -4020.14459918 1674.58499412 -0.10060274 -2129.34604667 1061.29805378 2.00636008 69.999975740059 69.999975740059 139.999951480118 -70.156425784596 -6.264695599691 -76.421121384287 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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