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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:.1546,.1773,1.4809;-2.0777,.631,4.0372;2.4667,-.6425,-2.0881;4.441,-.6589,1.0174;3.8113,.08,1.2092;3.286,-1.8541,-1.047;3.984,-2.2901,-1.5473;5.239,-.2245,.6999;3.7459,-1.4079,-.2859;-2.0592,.4197,3.0984;-2.4244,1.2059,2.6294;1.9735,-.0076,-2.6458;1.9907,.8327,-2.1464;-.5687,2.3127,-.1292;-.3626,1.5303,.4283;-1.1361,1.9673,-.859;-.6239,-1.9657,.0155;-.6239,-1.6104,-.899;.099,-2.6343,.0357;1.4919,-3.676,-.0703;2.1641,-3.0495,-.4172;1.2921,-4.2543,-.8133;-3.0898,-1.5639,1.332;-2.2625,-1.8011,.8733;-2.7983,-1.0004,2.0692;2.6828,1.3054,1.4705;2.5907,1.7371,.6031;1.825,.8532,1.5892;-2.1766,1.2961,-2.0806;-2.884,.9658,-1.4969;-1.6341,.5107,-2.2913;-4.0514,.4831,-.1621;-4.9918,.3535,-.3198;-3.7468,-.3099,.3417;-2.9921,2.4387,1.5321;-3.488,1.837,.9439;-2.171,2.6053,1.0392;-.5182,-.8586,-2.4694;-.6806,-1.4471,-3.2171;.4224,-.543,-2.5694;1.9694,2.2982,-1.0929;1.0307,2.4,-.8082;-.0772,-.622,.951;2.2204,3.1466,-1.4728;-.5352,.2401,2.1717; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1442.7343749769 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 2.971e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:.1546,.1773,1.4809;-2.0777,.631,4.0372;2.4667,-.6425,-2.0881;4.441,-.6589,1.0174;3.8113,.08,1.2092;3.286,-1.8541,-1.047;3.984,-2.2901,-1.5473;5.239,-.2245,.6999;3.7459,-1.4079,-.2859;-2.0592,.4197,3.0984;-2.4244,1.2059,2.6294;1.9735,-.0076,-2.6458;1.9907,.8327,-2.1464;-.5687,2.3127,-.1292;-.3626,1.5303,.4283;-1.1361,1.9673,-.859;-.6239,-1.9657,.0155;-.6239,-1.6104,-.899;.099,-2.6343,.0357;1.4919,-3.676,-.0703;2.1641,-3.0495,-.4172;1.2921,-4.2543,-.8133;-3.0898,-1.5639,1.332;-2.2625,-1.8011,.8733;-2.7983,-1.0004,2.0692;2.6828,1.3054,1.4705;2.5907,1.7371,.6031;1.825,.8532,1.5892;-2.1766,1.2961,-2.0806;-2.884,.9658,-1.4969;-1.6341,.5107,-2.2913;-4.0514,.4831,-.1621;-4.9918,.3535,-.3198;-3.7468,-.3099,.3417;-2.9921,2.4387,1.5321;-3.488,1.837,.9439;-2.171,2.6053,1.0392;-.5182,-.8586,-2.4694;-.6806,-1.4471,-3.2171;.4224,-.543,-2.5694;1.9694,2.2982,-1.0929;1.0307,2.4,-.8082;-.0772,-.622,.951;2.2204,3.1466,-1.4728;-.5352,.2401,2.1717; 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 3208 GEPOL Volume 1713.0519 GEPOL Surface-area 1310.2837 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34772843 1442.73437498 -2587.08210341 -4456.10363132 1869.02152791 -0.09896395 -2281.41436681 1137.06663838 2.00640340 74.999906581108 74.999906581108 149.999813162216 -75.162454361510 -6.715850647045 -81.878305008555 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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3.9672 4.0925 4.4200 4.7942 5.0851 5.3099 5.5276 6.1033 6.5065 6.6441 6.9694 7.4111 7.6562 8.1397 8.6577 8.6695 8.9590 8.9874 9.2053 9.2624 9.5038 9.5229 9.6961 9.9120 9.9716 10.0837 10.2589 10.4348 21.8562 22.3744 22.4364 22.8227 23.0389 23.2609 23.3727 23.5736 23.6127 23.8684 24.0228 24.0830 24.2262 24.6598 24.9097 25.0139 25.0885 25.3861 25.5043 25.6410 25.9477 26.1754 26.3225 26.5999 26.8575 27.0379 27.2136 27.4940 27.5275 27.8613 27.9535 28.1931 28.3083 28.3607 28.4068 28.8356 29.3022 29.7348 30.0943 30.3018 30.4135 30.5905 30.7047 30.9106 31.2664 31.4626 31.7221 31.7602 32.0116 32.1898 32.3881 32.6238 32.8207 32.8864 33.1175 33.3709 33.4605 33.6165 33.7312 33.8577 34.0243 34.2818 34.7229 34.9795 35.6624 36.3458 37.4721 37.7043 38.3399 39.3116 39.3669 39.5974 40.5963 40.7900 41.4514 46.0427 47.0664 47.6596 47.9562 48.1090 48.1318 48.2122 48.2182 48.2422 48.3052 48.3934 48.4268 48.4609 48.4957 48.5094 48.5704 48.5866 48.5962 48.6280 48.6571 48.6969 48.7173 48.7473 48.8226 48.8351 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0.456435 -0.941452 0.455133 0.452840 -0.942645 0.464660 0.462928 -0.913405 0.463947 0.458803 -0.934047 0.458702 0.453985 -0.940296 0.451051 0.460529 -0.949821 0.452999 0.457080 -0.898423 0.468459 0.465439 -0.928488 0.454923 0.445536 -0.901552 0.468918 0.474515 -0.896237 0.468153 0.463927 0.469082 0.462293 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 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 O H H H H 8.9390 0.5297 0.5418 8.9187 0.5341 8.8985 0.5310 0.5406 0.5249 8.9003 0.5358 8.9496 0.5436 8.9415 0.5449 0.5472 8.9426 0.5353 0.5371 8.9134 0.5361 0.5412 8.9340 0.5413 0.5460 8.9403 0.5489 0.5395 8.9498 0.5470 0.5429 8.8984 0.5315 0.5346 8.9285 0.5451 0.5545 8.9016 0.5311 0.5255 8.8962 0.5318 0.5361 0.5309 0.5377 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 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33 25 26 25 27 26 40 28 29 28 30 29 31 30 37 31 32 31 33 31 35 34 35 34 36 37 38 37 39 40 41 40 43 -0.020095171 -1144.220265475146 0.95624 0.25982 1.21606 -1.02632 -0.28746 -1.31378 -1.75564 -0.07636 -1.83200 2.56146 6.51070 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:.1532,.1813,1.4816;-2.0786,.6302,4.0359;2.4685,-.6428,-2.0883;4.441,-.6575,1.0149;3.8097,.08,1.2081;3.2848,-1.856,-1.0465;3.9815,-2.2933,-1.547;5.2355,-.2222,.6905;3.7452,-1.4127,-.2846;-2.061,.4188,3.0974;-2.4243,1.2061,2.6285;1.9745,-.0073,-2.6447;1.9928,.8325,-2.1447;-.566,2.3143,-.1284;-.3588,1.53,.4261;-1.1362,1.9702,-.8565;-.6225,-1.9621,.0161;-.6233,-1.6093,-.8999;.0985,-2.6325,.0338;1.4883,-3.6763,-.068;2.1614,-3.0513,-.4153;1.2912,-4.2556,-.8105;-3.0883,-1.5648,1.3279;-2.2594,-1.7995,.8712;-2.7989,-1.0031,2.0672;2.6832,1.3047,1.4701;2.5909,1.7393,.6041;1.8234,.8559,1.5875;-2.1758,1.2973,-2.0784;-2.883,.9652,-1.4952;-1.6345,.5114,-2.2924;-4.0497,.4811,-.1624;-4.9903,.3525,-.3187;-3.7452,-.3121,.3408;-2.994,2.4367,1.5335;-3.4892,1.8346,.9447;-2.1732,2.6022,1.041;-.5186,-.858,-2.4701;-.6784,-1.4485,-3.2137;.4219,-.5414,-2.5678;1.97,2.2987,-1.0922;1.0302,2.3997,-.8113;-.0762,-.6191,.9531;2.2225,3.1467,-1.4709;-.5359,.2417,2.1731; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1443.0079967019 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 2.972e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:.1532,.1813,1.4816;-2.0786,.6302,4.0359;2.4685,-.6428,-2.0883;4.441,-.6575,1.0149;3.8097,.08,1.2081;3.2848,-1.856,-1.0465;3.9815,-2.2933,-1.547;5.2355,-.2222,.6905;3.7452,-1.4127,-.2846;-2.061,.4188,3.0974;-2.4243,1.2061,2.6285;1.9745,-.0073,-2.6447;1.9928,.8325,-2.1447;-.566,2.3143,-.1284;-.3588,1.53,.4261;-1.1362,1.9702,-.8565;-.6225,-1.9621,.0161;-.6233,-1.6093,-.8999;.0985,-2.6325,.0338;1.4883,-3.6763,-.068;2.1614,-3.0513,-.4153;1.2912,-4.2556,-.8105;-3.0883,-1.5648,1.3279;-2.2594,-1.7995,.8712;-2.7989,-1.0031,2.0672;2.6832,1.3047,1.4701;2.5909,1.7393,.6041;1.8234,.8559,1.5875;-2.1758,1.2973,-2.0784;-2.883,.9652,-1.4952;-1.6345,.5114,-2.2924;-4.0497,.4811,-.1624;-4.9903,.3525,-.3187;-3.7452,-.3121,.3408;-2.994,2.4367,1.5335;-3.4892,1.8346,.9447;-2.1732,2.6022,1.041;-.5186,-.858,-2.4701;-.6784,-1.4485,-3.2137;.4219,-.5414,-2.5678;1.97,2.2987,-1.0922;1.0302,2.3997,-.8113;-.0762,-.6191,.9531;2.2225,3.1467,-1.4709;-.5359,.2417,2.1731; 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 3210 GEPOL Volume 1712.6425 GEPOL Surface-area 1309.8265 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34776610 1443.00799670 -2587.35576280 -4456.64289868 1869.28713588 -0.09890715 -2281.42950060 1137.08173450 2.00639007 74.999907897500 74.999907897500 149.999815795000 -75.164434716760 -6.716098678197 -81.880533394957 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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22 23 22 24 22 33 25 26 25 27 26 40 28 29 28 30 29 31 30 37 31 32 31 33 31 35 34 35 34 36 37 38 37 39 40 41 40 43 -0.020102766 -1144.220267846353 0.95661 0.25608 1.21269 -1.03737 -0.28991 -1.32729 -1.75858 -0.07551 -1.83409 2.56831 6.52811 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:.1532,.1813,1.4816;-2.0786,.6302,4.0359;2.4685,-.6428,-2.0883;4.441,-.6575,1.0149;3.8097,.08,1.2081;3.2848,-1.856,-1.0465;3.9815,-2.2933,-1.547;5.2355,-.2222,.6905;3.7452,-1.4127,-.2846;-2.061,.4188,3.0974;-2.4243,1.2061,2.6285;1.9745,-.0073,-2.6447;1.9928,.8325,-2.1447;-.566,2.3143,-.1284;-.3588,1.53,.4261;-1.1362,1.9702,-.8565;-.6225,-1.9621,.0161;-.6233,-1.6093,-.8999;.0985,-2.6325,.0338;1.4883,-3.6763,-.068;2.1614,-3.0513,-.4153;1.2912,-4.2556,-.8105;-3.0883,-1.5648,1.3279;-2.2594,-1.7995,.8712;-2.7989,-1.0031,2.0672;2.6832,1.3047,1.4701;2.5909,1.7393,.6041;1.8234,.8559,1.5875;-2.1758,1.2973,-2.0784;-2.883,.9652,-1.4952;-1.6345,.5114,-2.2924;-4.0497,.4811,-.1624;-4.9903,.3525,-.3187;-3.7452,-.3121,.3408;-2.994,2.4367,1.5335;-3.4892,1.8346,.9447;-2.1732,2.6022,1.041;-.5186,-.858,-2.4701;-.6784,-1.4485,-3.2137;.4219,-.5414,-2.5678;1.97,2.2987,-1.0922;1.0302,2.3997,-.8113;-.0762,-.6191,.9531;2.2225,3.1467,-1.4709;-.5359,.2417,2.1731; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1443.0079967019 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 2.972e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:.1532,.1813,1.4816;-2.0786,.6302,4.0359;2.4685,-.6428,-2.0883;4.441,-.6575,1.0149;3.8097,.08,1.2081;3.2848,-1.856,-1.0465;3.9815,-2.2933,-1.547;5.2355,-.2222,.6905;3.7452,-1.4127,-.2846;-2.061,.4188,3.0974;-2.4243,1.2061,2.6285;1.9745,-.0073,-2.6447;1.9928,.8325,-2.1447;-.566,2.3143,-.1284;-.3588,1.53,.4261;-1.1362,1.9702,-.8565;-.6225,-1.9621,.0161;-.6233,-1.6093,-.8999;.0985,-2.6325,.0338;1.4883,-3.6763,-.068;2.1614,-3.0513,-.4153;1.2912,-4.2556,-.8105;-3.0883,-1.5648,1.3279;-2.2594,-1.7995,.8712;-2.7989,-1.0031,2.0672;2.6832,1.3047,1.4701;2.5909,1.7393,.6041;1.8234,.8559,1.5875;-2.1758,1.2973,-2.0784;-2.883,.9652,-1.4952;-1.6345,.5114,-2.2924;-4.0497,.4811,-.1624;-4.9903,.3525,-.3187;-3.7452,-.3121,.3408;-2.994,2.4367,1.5335;-3.4892,1.8346,.9447;-2.1732,2.6022,1.041;-.5186,-.858,-2.4701;-.6784,-1.4485,-3.2137;.4219,-.5414,-2.5678;1.97,2.2987,-1.0922;1.0302,2.3997,-.8113;-.0762,-.6191,.9531;2.2225,3.1467,-1.4709;-.5359,.2417,2.1731; 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 3210 GEPOL Volume 1712.6425 GEPOL Surface-area 1309.8265 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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