Orca 5.0.4 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 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0243,-.3092,2.1509;-.8454,-1.4191,1.995;-.6884,.728,2.7794;1.0568,-.7211,3.0199;.5225,.1598,.883;1.2157,-.4317,.509;2.4547,-.1213,-2.9372;-3.8717,.0813,1.3416;-.1466,-4.7957,-1.0607;1.1875,3.253,.8857;2.6007,.8809,-3.1142;1.6487,1.297,-3.2826;3.6207,1.9736,-1.0742;4.1035,1.302,-.5541;3.0014,1.3111,-2.2656;2.9346,2.2908,-.4464;-.2364,-4.0316,-.4802;-1.1028,-4.1479,-.0185;-3.7652,-.8837,1.4541;-2.843,-1.003,1.7099;1.8731,2.5654,.9608;1.3773,1.719,.932;-.437,4.1247,.5189;-1.1366,3.9182,1.1889;-.6448,4.9938,.1613;-4.0637,1.8287,.873;-4.982,2.1135,.9257;-3.8705,1.7246,-.093;2.5165,-1.4638,-.0197;2.3912,-2.2896,.5022;3.34,-1.0262,.2893;4.604,.0672,.7287;4.2964,.4993,1.5609;5.5068,-.2253,.8897;-2.6206,-4.183,.7585;-2.4657,-3.7195,1.5924;-3.1446,-3.5601,.2365;-2.263,3.3197,2.2874;-1.7489,2.6048,2.6795;-2.937,2.8506,1.7498;3.5158,1.3138,2.8762;2.8833,.6459,3.1663;2.9722,1.9251,2.346;-1.3855,-.2047,-4.127;-2.1882,.2223,-3.8077;-1.139,-.8038,-3.4034;2.1834,-1.58,-2.6413;2.3775,-1.6205,-1.6696;1.2184,-1.6577,-2.6766;1.8533,-3.7213,1.3146;1.462,-3.3703,2.1211;1.0901,-3.902,.7277;-3.5463,-1.4108,-1.2696;-2.5983,-1.5764,-1.4169;-3.6291,-1.288,-.3012;-.7682,1.9412,-1.053;-.6809,2.7831,-.549;-.3856,1.2608,-.4724;-3.3932,1.3517,-1.6859;-3.4721,.3769,-1.629;-2.4445,1.5334,-1.5284;.3351,1.8303,-3.4951;-.2313,1.1052,-3.8459;-.0222,1.9663,-2.5847;-.7471,-1.7034,-1.762;-.5381,-2.5846,-1.3687;-.4456,-1.0683,-1.1017; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3419.1539371235 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 1.988e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.440 sec Total time needed 0.498 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0243,-.3092,2.1509;-.8454,-1.4191,1.995;-.6884,.728,2.7794;1.0568,-.7211,3.0199;.5225,.1598,.883;1.2157,-.4317,.509;2.4547,-.1213,-2.9372;-3.8717,.0813,1.3416;-.1466,-4.7957,-1.0607;1.1875,3.253,.8857;2.6007,.8809,-3.1142;1.6487,1.297,-3.2826;3.6207,1.9736,-1.0742;4.1035,1.302,-.5541;3.0014,1.3111,-2.2656;2.9346,2.2908,-.4464;-.2364,-4.0316,-.4802;-1.1028,-4.1479,-.0185;-3.7652,-.8837,1.4541;-2.843,-1.003,1.7099;1.8731,2.5654,.9608;1.3773,1.719,.932;-.437,4.1247,.5189;-1.1366,3.9182,1.1889;-.6448,4.9938,.1613;-4.0637,1.8287,.873;-4.982,2.1135,.9257;-3.8705,1.7246,-.093;2.5165,-1.4638,-.0197;2.3912,-2.2896,.5022;3.34,-1.0262,.2893;4.604,.0672,.7287;4.2964,.4993,1.5609;5.5068,-.2253,.8897;-2.6206,-4.183,.7585;-2.4657,-3.7195,1.5924;-3.1446,-3.5601,.2365;-2.263,3.3197,2.2874;-1.7489,2.6048,2.6795;-2.937,2.8506,1.7498;3.5158,1.3138,2.8762;2.8833,.6459,3.1663;2.9722,1.9251,2.346;-1.3855,-.2047,-4.127;-2.1882,.2223,-3.8077;-1.139,-.8038,-3.4034;2.1834,-1.58,-2.6413;2.3775,-1.6205,-1.6696;1.2184,-1.6577,-2.6766;1.8533,-3.7213,1.3146;1.462,-3.3703,2.1211;1.0901,-3.902,.7277;-3.5463,-1.4108,-1.2696;-2.5983,-1.5764,-1.4169;-3.6291,-1.288,-.3012;-.7682,1.9412,-1.053;-.6809,2.7831,-.549;-.3856,1.2608,-.4724;-3.3932,1.3517,-1.6859;-3.4721,.3769,-1.629;-2.4445,1.5334,-1.5284;.3351,1.8303,-3.4951;-.2313,1.1052,-3.8459;-.0222,1.9663,-2.5847;-.7471,-1.7034,-1.762;-.5381,-2.5846,-1.3687;-.4456,-1.0683,-1.1017; 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 4707 GEPOL Volume 2737.5303 GEPOL Surface-area 2005.6750 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.0s -1926.11134698 3419.15393712 -5345.26528410 -9481.95962118 4136.69433708 -0.14588527 -3839.97866975 1913.86732277 2.00639753 120.999803693195 120.999803693195 241.999607386389 -124.372943557294 -10.907932808135 -135.280876365429 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 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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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 4.3222 9.4230 9.4125 9.4209 8.7974 0.5128 0.5026 0.5442 0.5248 0.5343 8.9225 0.4960 8.9347 0.5341 0.4967 0.5338 8.8915 0.5218 8.9326 0.5403 8.9327 0.5225 8.9025 0.5270 0.5285 8.8952 0.5289 0.5320 8.9388 0.5307 0.5253 8.8945 0.5294 0.5257 8.8692 0.5278 0.5363 8.9213 0.5456 0.5346 8.9055 0.5386 0.5385 8.9000 0.5452 0.5317 8.9213 0.5241 0.5434 8.9084 0.5371 0.5341 8.9450 0.5518 0.5494 8.9243 0.5281 0.5254 8.9452 0.5515 0.5400 8.9434 0.5359 0.5272 8.8973 0.5218 0.5386 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8653 0.9031 0.8912 0.9195 0.6209 0.1323 0.1466 0.5420 0.2376 0.6833 0.1321 0.7575 0.6913 0.1087 0.5063 0.5372 0.2625 0.6821 0.2339 0.6634 0.1211 0.1442 0.6301 0.1281 0.1531 0.1608 0.7256 0.1484 0.6438 0.1127 0.6250 0.7603 0.1550 0.1730 0.7613 0.6227 0.1383 0.1803 0.6367 0.6448 0.1598 0.1652 0.1465 0.6352 0.7583 0.1647 0.7575 0.7478 0.7465 0.6691 0.7457 0.6942 0.7609 0.7022 0.1528 0.6359 0.7268 0.7640 0.6749 0.6993 0.6721 0.1486 0.1166 0.6425 0.6856 0.1280 0.1499 0.6751 0.6781 0.6587 0.6475 0.6369 0.7393 0 1 0 2 0 3 0 4 4 5 4 21 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 32 40 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035401300 -1925.910186334399 -0.40845 0.54850 0.14005 3.41461 -4.29746 -0.88285 -22.24152 21.99631 -0.24520 0.92691 2.35602 Orca 5.0.4 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 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0229,-.3086,2.1485;-.8481,-1.4182,1.9885;-.6902,.7268,2.7803;1.0556,-.7234,3.017;.5217,.1633,.882;1.2164,-.4272,.5094;2.4572,-.1214,-2.9324;-3.868,.0819,1.3436;-.1482,-4.7952,-1.0593;1.1893,3.2549,.8834;2.6011,.8802,-3.1142;1.6488,1.2926,-3.2907;3.6226,1.973,-1.075;4.1041,1.2998,-.5558;2.9955,1.3159,-2.2653;2.9386,2.2924,-.4461;-.2372,-4.0307,-.4799;-1.1018,-4.1467,-.016;-3.762,-.8832,1.4556;-2.8389,-1.0045,1.7068;1.8747,2.5673,.9579;1.3777,1.7217,.9307;-.4368,4.1229,.5206;-1.1396,3.9155,1.187;-.6444,4.9914,.162;-4.064,1.8276,.8747;-4.9822,2.1122,.9277;-3.8708,1.7237,-.0912;2.5146,-1.4631,-.0181;2.388,-2.2888,.5037;3.3384,-1.0266,.2912;4.6044,.067,.7288;4.2973,.5002,1.5604;5.5065,-.2265,.8903;-2.6206,-4.1789,.757;-2.4693,-3.71,1.5853;-3.1388,-3.5601,.2293;-2.2634,3.3198,2.2884;-1.7504,2.6046,2.681;-2.9381,2.8511,1.7515;3.5148,1.3148,2.8758;2.8855,.6448,3.1665;2.9691,1.9235,2.3458;-1.3844,-.2066,-4.1263;-2.1861,.222,-3.8073;-1.1403,-.8069,-3.4027;2.1837,-1.5803,-2.6401;2.3762,-1.6206,-1.6684;1.219,-1.6583,-2.6759;1.8505,-3.7219,1.313;1.4584,-3.3736,2.1199;1.0879,-3.9032,.7264;-3.5435,-1.4129,-1.2668;-2.5952,-1.5765,-1.4137;-3.6272,-1.2873,-.299;-.7698,1.9412,-1.0532;-.6823,2.7832,-.55;-.386,1.262,-.4724;-3.3941,1.3502,-1.6842;-3.4713,.3753,-1.6276;-2.4453,1.5327,-1.5271;.3349,1.8297,-3.4936;-.2326,1.1051,-3.844;-.0216,1.9652,-2.5827;-.7449,-1.7039,-1.7615;-.5375,-2.5838,-1.3666;-.4427,-1.0673,-1.1032; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3419.9073507036 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 1.990e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.109 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0229,-.3086,2.1485;-.8481,-1.4182,1.9885;-.6902,.7268,2.7803;1.0556,-.7234,3.017;.5217,.1633,.882;1.2164,-.4272,.5094;2.4572,-.1214,-2.9324;-3.868,.0819,1.3436;-.1482,-4.7952,-1.0593;1.1893,3.2549,.8834;2.6011,.8802,-3.1142;1.6488,1.2926,-3.2907;3.6226,1.973,-1.075;4.1041,1.2998,-.5558;2.9955,1.3159,-2.2653;2.9386,2.2924,-.4461;-.2372,-4.0307,-.4799;-1.1018,-4.1467,-.016;-3.762,-.8832,1.4556;-2.8389,-1.0045,1.7068;1.8747,2.5673,.9579;1.3777,1.7217,.9307;-.4368,4.1229,.5206;-1.1396,3.9155,1.187;-.6444,4.9914,.162;-4.064,1.8276,.8747;-4.9822,2.1122,.9277;-3.8708,1.7237,-.0912;2.5146,-1.4631,-.0181;2.388,-2.2888,.5037;3.3384,-1.0266,.2912;4.6044,.067,.7288;4.2973,.5002,1.5604;5.5065,-.2265,.8903;-2.6206,-4.1789,.757;-2.4693,-3.71,1.5853;-3.1388,-3.5601,.2293;-2.2634,3.3198,2.2884;-1.7504,2.6046,2.681;-2.9381,2.8511,1.7515;3.5148,1.3148,2.8758;2.8855,.6448,3.1665;2.9691,1.9235,2.3458;-1.3844,-.2066,-4.1263;-2.1861,.222,-3.8073;-1.1403,-.8069,-3.4027;2.1837,-1.5803,-2.6401;2.3762,-1.6206,-1.6684;1.219,-1.6583,-2.6759;1.8505,-3.7219,1.313;1.4584,-3.3736,2.1199;1.0879,-3.9032,.7264;-3.5435,-1.4129,-1.2668;-2.5952,-1.5765,-1.4137;-3.6272,-1.2873,-.299;-.7698,1.9412,-1.0532;-.6823,2.7832,-.55;-.386,1.262,-.4724;-3.3941,1.3502,-1.6842;-3.4713,.3753,-1.6276;-2.4453,1.5327,-1.5271;.3349,1.8297,-3.4936;-.2326,1.1051,-3.844;-.0216,1.9652,-2.5827;-.7449,-1.7039,-1.7615;-.5375,-2.5838,-1.3666;-.4427,-1.0673,-1.1032; 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 4706 GEPOL Volume 2736.9063 GEPOL Surface-area 2004.8348 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.1s -1926.11148193 3419.90735070 -5346.01883264 -9483.43748297 4137.41865033 -0.14591923 -3840.00248560 1913.89100367 2.00638515 120.999795547728 120.999795547728 241.999591095456 -124.375959042137 -10.908238109313 -135.284197151450 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 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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0196,-.307,2.1431;-.8525,-1.4169,1.9759;-.6949,.7245,2.7808;1.0525,-.7271,3.0105;.5193,.1702,.8793;1.2162,-.4191,.5094;2.4534,-.1216,-2.9375;-3.8608,.0824,1.3477;-.1496,-4.7943,-1.0581;1.1925,3.2592,.8783;2.5997,.8803,-3.1152;1.6476,1.2981,-3.2782;3.625,1.973,-1.0777;4.1076,1.3021,-.5565;3.0043,1.3078,-2.2666;2.9396,2.2919,-.4501;-.2375,-4.03,-.479;-1.1023,-4.144,-.0163;-3.7535,-.8826,1.4584;-2.8291,-1.0054,1.7043;1.8782,2.5719,.9523;1.3796,1.7274,.9255;-.4381,4.1187,.5216;-1.1377,3.912,1.1915;-.6472,4.987,.164;-4.0646,1.8252,.8786;-4.9829,2.1092,.933;-3.8725,1.7208,-.0871;2.5085,-1.4622,-.0141;2.3803,-2.2887,.5065;3.3333,-1.0278,.2954;4.6043,.0665,.7282;4.2977,.4999,1.5595;5.5053,-.2292,.8905;-2.622,-4.1685,.7505;-2.4756,-3.6919,1.5719;-3.1317,-3.5549,.214;-2.2653,3.3208,2.2898;-1.754,2.6056,2.6843;-2.9394,2.8519,1.7529;3.5129,1.3154,2.8753;2.8858,.6441,3.1657;2.9668,1.9228,2.345;-1.3835,-.212,-4.1246;-2.1834,.2189,-3.8046;-1.1404,-.8122,-3.4005;2.1853,-1.5804,-2.637;2.3759,-1.619,-1.6654;1.2211,-1.6611,-2.6729;1.8444,-3.7241,1.311;1.4504,-3.3796,2.1182;1.083,-3.9055,.7236;-3.5366,-1.4167,-1.2603;-2.5882,-1.5786,-1.4079;-3.6207,-1.2878,-.293;-.7729,1.9406,-1.0552;-.6863,2.7824,-.5526;-.3873,1.2631,-.4737;-3.3957,1.3477,-1.6807;-3.4713,.3725,-1.6237;-2.4467,1.5302,-1.5238;.333,1.8273,-3.4936;-.23,1.0978,-3.8411;-.0269,1.9651,-2.5841;-.7392,-1.7037,-1.7588;-.528,-2.5807,-1.3615;-.4365,-1.0627,-1.1053; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3421.6200260642 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 1.992e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.108 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0196,-.307,2.1431;-.8525,-1.4169,1.9759;-.6949,.7245,2.7808;1.0525,-.7271,3.0105;.5193,.1702,.8793;1.2162,-.4191,.5094;2.4534,-.1216,-2.9375;-3.8608,.0824,1.3477;-.1496,-4.7943,-1.0581;1.1925,3.2592,.8783;2.5997,.8803,-3.1152;1.6476,1.2981,-3.2782;3.625,1.973,-1.0777;4.1076,1.3021,-.5565;3.0043,1.3078,-2.2666;2.9396,2.2919,-.4501;-.2375,-4.03,-.479;-1.1023,-4.144,-.0163;-3.7535,-.8826,1.4584;-2.8291,-1.0054,1.7043;1.8782,2.5719,.9523;1.3796,1.7274,.9255;-.4381,4.1187,.5216;-1.1377,3.912,1.1915;-.6472,4.987,.164;-4.0646,1.8252,.8786;-4.9829,2.1092,.933;-3.8725,1.7208,-.0871;2.5085,-1.4622,-.0141;2.3803,-2.2887,.5065;3.3333,-1.0278,.2954;4.6043,.0665,.7282;4.2977,.4999,1.5595;5.5053,-.2292,.8905;-2.622,-4.1685,.7505;-2.4756,-3.6919,1.5719;-3.1317,-3.5549,.214;-2.2653,3.3208,2.2898;-1.754,2.6056,2.6843;-2.9394,2.8519,1.7529;3.5129,1.3154,2.8753;2.8858,.6441,3.1657;2.9668,1.9228,2.345;-1.3835,-.212,-4.1246;-2.1834,.2189,-3.8046;-1.1404,-.8122,-3.4005;2.1853,-1.5804,-2.637;2.3759,-1.619,-1.6654;1.2211,-1.6611,-2.6729;1.8444,-3.7241,1.311;1.4504,-3.3796,2.1182;1.083,-3.9055,.7236;-3.5366,-1.4167,-1.2603;-2.5882,-1.5786,-1.4079;-3.6207,-1.2878,-.293;-.7729,1.9406,-1.0552;-.6863,2.7824,-.5526;-.3873,1.2631,-.4737;-3.3957,1.3477,-1.6807;-3.4713,.3725,-1.6237;-2.4467,1.5302,-1.5238;.333,1.8273,-3.4936;-.23,1.0978,-3.8411;-.0269,1.9651,-2.5841;-.7392,-1.7037,-1.7588;-.528,-2.5807,-1.3615;-.4365,-1.0627,-1.1053; 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 4704 GEPOL Volume 2736.3659 GEPOL Surface-area 2003.1395 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035466814 -1925.910277796307 -0.34355 0.50696 0.16341 3.42715 -4.29088 -0.86372 -22.16705 21.91991 -0.24714 0.91312 2.32098 Orca 5.0.4 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 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.018,-.3065,2.1401;-.8537,-1.417,1.9698;-.6976,.7225,2.7802;1.0505,-.7288,3.0069;.5179,.1733,.8777;1.2153,-.4161,.5085;2.4551,-.122,-2.9348;-3.8572,.0825,1.3503;-.1497,-4.7946,-1.0585;1.1936,3.2614,.8756;2.5999,.8796,-3.1151;1.6474,1.2952,-3.2816;3.627,1.9725,-1.079;4.1084,1.3006,-.558;3.0022,1.3101,-2.2668;2.9426,2.2932,-.451;-.2368,-4.0305,-.4788;-1.1026,-4.1428,-.0172;-3.7485,-.8824,1.4605;-2.8233,-1.005,1.7041;1.8798,2.5743,.9492;1.3808,1.7301,.923;-.4388,4.1177,.5222;-1.138,3.9108,1.1925;-.6485,4.9859,.1647;-4.0648,1.8243,.881;-4.9834,2.1069,.9363;-3.8735,1.7195,-.0849;2.5054,-1.4616,-.0118;2.3762,-2.2882,.5085;3.331,-1.0287,.2972;4.6041,.0659,.7281;4.2976,.5,1.5589;5.5047,-.2308,.8911;-2.6236,-4.1631,.7466;-2.4798,-3.6792,1.5653;-3.1298,-3.5527,.2014;-2.266,3.3214,2.291;-1.7555,2.6063,2.6867;-2.9402,2.8523,1.7544;3.5119,1.3159,2.8752;2.8847,.6442,3.1649;2.9667,1.9236,2.3444;-1.3827,-.2147,-4.1232;-2.1826,.2161,-3.8027;-1.139,-.8146,-3.3991;2.1863,-1.5811,-2.6357;2.3756,-1.6192,-1.6637;1.222,-1.6618,-2.6725;1.8416,-3.7248,1.3109;1.4458,-3.3827,2.1183;1.081,-3.9064,.7219;-3.5328,-1.4193,-1.2563;-2.5841,-1.5793,-1.4045;-3.6166,-1.2879,-.2892;-.7749,1.9404,-1.0557;-.6882,2.7824,-.5531;-.3888,1.2632,-.4739;-3.3969,1.3458,-1.6787;-3.4708,.3707,-1.6214;-2.448,1.5297,-1.5221;.3325,1.8259,-3.4925;-.2311,1.0969,-3.8402;-.027,1.9633,-2.5828;-.7356,-1.7029,-1.7577;-.5249,-2.5798,-1.3594;-.4324,-1.0608,-1.1055; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3422.4713876064 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 1.991e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.107 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.018,-.3065,2.1401;-.8537,-1.417,1.9698;-.6976,.7225,2.7802;1.0505,-.7288,3.0069;.5179,.1733,.8777;1.2153,-.4161,.5085;2.4551,-.122,-2.9348;-3.8572,.0825,1.3503;-.1497,-4.7946,-1.0585;1.1936,3.2614,.8756;2.5999,.8796,-3.1151;1.6474,1.2952,-3.2816;3.627,1.9725,-1.079;4.1084,1.3006,-.558;3.0022,1.3101,-2.2668;2.9426,2.2932,-.451;-.2368,-4.0305,-.4788;-1.1026,-4.1428,-.0172;-3.7485,-.8824,1.4605;-2.8233,-1.005,1.7041;1.8798,2.5743,.9492;1.3808,1.7301,.923;-.4388,4.1177,.5222;-1.138,3.9108,1.1925;-.6485,4.9859,.1647;-4.0648,1.8243,.881;-4.9834,2.1069,.9363;-3.8735,1.7195,-.0849;2.5054,-1.4616,-.0118;2.3762,-2.2882,.5085;3.331,-1.0287,.2972;4.6041,.0659,.7281;4.2976,.5,1.5589;5.5047,-.2308,.8911;-2.6236,-4.1631,.7466;-2.4798,-3.6792,1.5653;-3.1298,-3.5527,.2014;-2.266,3.3214,2.291;-1.7555,2.6063,2.6867;-2.9402,2.8523,1.7544;3.5119,1.3159,2.8752;2.8847,.6442,3.1649;2.9667,1.9236,2.3444;-1.3827,-.2147,-4.1232;-2.1826,.2161,-3.8027;-1.139,-.8146,-3.3991;2.1863,-1.5811,-2.6357;2.3756,-1.6192,-1.6637;1.222,-1.6618,-2.6725;1.8416,-3.7248,1.3109;1.4458,-3.3827,2.1183;1.081,-3.9064,.7219;-3.5328,-1.4193,-1.2563;-2.5841,-1.5793,-1.4045;-3.6166,-1.2879,-.2892;-.7749,1.9404,-1.0557;-.6882,2.7824,-.5531;-.3888,1.2632,-.4739;-3.3969,1.3458,-1.6787;-3.4708,.3707,-1.6214;-2.448,1.5297,-1.5221;.3325,1.8259,-3.4925;-.2311,1.0969,-3.8402;-.027,1.9633,-2.5828;-.7356,-1.7029,-1.7577;-.5249,-2.5798,-1.3594;-.4324,-1.0608,-1.1055; 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 4705 GEPOL Volume 2736.1865 GEPOL Surface-area 2002.2991 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11199516 3422.47138761 -5348.58338277 -9488.49931179 4139.91592902 -0.14593467 -3840.01461980 1913.90262463 2.00637931 120.999792464410 120.999792464410 241.999584928819 -124.377809649185 -10.908770284224 -135.286579933409 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 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52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035489310 -1925.910279895211 -0.32771 0.49115 0.16344 3.44011 -4.29191 -0.85181 -22.14395 21.88994 -0.25402 0.90378 2.29722 Orca 5.0.4 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 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0171,-.3059,2.1377;-.8529,-1.4179,1.9696;-.6997,.7228,2.7757;1.0494,-.7259,3.0049;.5164,.1726,.8749;1.2136,-.4178,.5065;2.457,-.1228,-2.9326;-3.8528,.0829,1.3521;-.1485,-4.7958,-1.0598;1.1934,3.2626,.8732;2.6004,.8787,-3.1146;1.6473,1.292,-3.2847;3.6287,1.9723,-1.08;4.1098,1.3003,-.5588;3.0007,1.3121,-2.2669;2.9441,2.2933,-.4522;-.2353,-4.0309,-.4806;-1.102,-4.1419,-.0193;-3.7447,-.8822,1.4625;-2.8199,-1.005,1.7079;1.8799,2.5756,.9464;1.3811,1.7312,.9208;-.4396,4.1185,.5233;-1.142,3.9107,1.1903;-.6488,4.9866,.1649;-4.0649,1.8237,.8834;-4.9838,2.1056,.9386;-3.8734,1.7192,-.0826;2.5041,-1.462,-.0101;2.3745,-2.2886,.5102;3.3294,-1.029,.2993;4.6035,.0654,.728;4.2967,.4992,1.5589;5.5044,-.2311,.8913;-2.6264,-4.1573,.7363;-2.4816,-3.6771,1.5591;-3.134,-3.5436,.1931;-2.2661,3.3215,2.2933;-1.7549,2.6061,2.6878;-2.9412,2.8526,1.7573;3.5111,1.317,2.8745;2.8832,.6456,3.1646;2.9661,1.9254,2.3438;-1.3818,-.217,-4.1215;-2.1823,.2129,-3.8011;-1.1371,-.8167,-3.3975;2.1876,-1.5821,-2.6349;2.3771,-1.6201,-1.6627;1.223,-1.6622,-2.6717;1.8393,-3.7257,1.3111;1.4443,-3.3829,2.1189;1.0778,-3.9064,.722;-3.5294,-1.4205,-1.2528;-2.5806,-1.58,-1.4012;-3.6127,-1.2885,-.2854;-.7764,1.941,-1.0554;-.6892,2.783,-.5522;-.3903,1.2633,-.4738;-3.3976,1.3449,-1.6766;-3.4718,.3699,-1.6195;-2.4487,1.5286,-1.5202;.3324,1.8243,-3.4912;-.2316,1.096,-3.8396;-.0275,1.9621,-2.5816;-.7322,-1.7015,-1.7575;-.5247,-2.5804,-1.3604;-.4291,-1.0613,-1.1034; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3423.1747526833 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 1.989e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.125 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0171,-.3059,2.1377;-.8529,-1.4179,1.9696;-.6997,.7228,2.7757;1.0494,-.7259,3.0049;.5164,.1726,.8749;1.2136,-.4178,.5065;2.457,-.1228,-2.9326;-3.8528,.0829,1.3521;-.1485,-4.7958,-1.0598;1.1934,3.2626,.8732;2.6004,.8787,-3.1146;1.6473,1.292,-3.2847;3.6287,1.9723,-1.08;4.1098,1.3003,-.5588;3.0007,1.3121,-2.2669;2.9441,2.2933,-.4522;-.2353,-4.0309,-.4806;-1.102,-4.1419,-.0193;-3.7447,-.8822,1.4625;-2.8199,-1.005,1.7079;1.8799,2.5756,.9464;1.3811,1.7312,.9208;-.4396,4.1185,.5233;-1.142,3.9107,1.1903;-.6488,4.9866,.1649;-4.0649,1.8237,.8834;-4.9838,2.1056,.9386;-3.8734,1.7192,-.0826;2.5041,-1.462,-.0101;2.3745,-2.2886,.5102;3.3294,-1.029,.2993;4.6035,.0654,.728;4.2967,.4992,1.5589;5.5044,-.2311,.8913;-2.6264,-4.1573,.7363;-2.4816,-3.6771,1.5591;-3.134,-3.5436,.1931;-2.2661,3.3215,2.2933;-1.7549,2.6061,2.6878;-2.9412,2.8526,1.7573;3.5111,1.317,2.8745;2.8832,.6456,3.1646;2.9661,1.9254,2.3438;-1.3818,-.217,-4.1215;-2.1823,.2129,-3.8011;-1.1371,-.8167,-3.3975;2.1876,-1.5821,-2.6349;2.3771,-1.6201,-1.6627;1.223,-1.6622,-2.6717;1.8393,-3.7257,1.3111;1.4443,-3.3829,2.1189;1.0778,-3.9064,.722;-3.5294,-1.4205,-1.2528;-2.5806,-1.58,-1.4012;-3.6127,-1.2885,-.2854;-.7764,1.941,-1.0554;-.6892,2.783,-.5522;-.3903,1.2633,-.4738;-3.3976,1.3449,-1.6766;-3.4718,.3699,-1.6195;-2.4487,1.5286,-1.5202;.3324,1.8243,-3.4912;-.2316,1.096,-3.8396;-.0275,1.9621,-2.5816;-.7322,-1.7015,-1.7575;-.5247,-2.5804,-1.3604;-.4291,-1.0613,-1.1034; 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 4702 GEPOL Volume 2736.0150 GEPOL Surface-area 2001.4149 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035505081 -1925.910344090174 -0.32623 0.48356 0.15732 3.43225 -4.28420 -0.85195 -22.11742 21.87212 -0.24530 0.90042 2.28867 Orca 5.0.4 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 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.015,-.3053,2.1321;-.8528,-1.4191,1.9631;-.7041,.721,2.7698;1.0466,-.7243,2.9993;.5141,.1746,.8701;1.2116,-.4166,.5026;2.4593,-.1242,-2.9301;-3.8447,.0837,1.3596;-.1468,-4.7971,-1.0623;1.1934,3.2662,.8669;2.6005,.8772,-3.1138;1.6465,1.2884,-3.2847;3.633,1.9717,-1.0826;4.1115,1.2984,-.5608;3.0014,1.3131,-2.2676;2.9491,2.296,-.4556;-.2338,-4.0326,-.4823;-1.1045,-4.1401,-.0261;-3.735,-.8812,1.4696;-2.809,-1.0035,1.7112;1.8808,2.5798,.9388;1.3824,1.7355,.9149;-.4426,4.1187,.5233;-1.1426,3.911,1.193;-.6528,4.987,.1656;-4.0648,1.8222,.8891;-4.9846,2.101,.946;-3.8751,1.7167,-.0771;2.5005,-1.4619,-.0055;2.3688,-2.2885,.5145;3.3264,-1.0307,.3036;4.6023,.0642,.7285;4.2958,.5009,1.5579;5.5028,-.2333,.8933;-2.6325,-4.1455,.7186;-2.4905,-3.658,1.5391;-3.1351,-3.534,.1656;-2.2671,3.3234,2.2963;-1.7566,2.6086,2.6929;-2.9423,2.8535,1.7611;3.5083,1.32,2.8733;2.8802,.648,3.1623;2.964,1.9281,2.3415;-1.3803,-.2241,-4.1176;-2.1807,.2059,-3.7969;-1.1339,-.8223,-3.3929;2.1917,-1.5841,-2.6321;2.3787,-1.6219,-1.6593;1.2271,-1.6646,-2.671;1.8332,-3.7263,1.3116;1.4353,-3.3875,2.12;1.0731,-3.9082,.7197;-3.5225,-1.4264,-1.2422;-2.5729,-1.5801,-1.3922;-3.6034,-1.2862,-.2752;-.7804,1.9413,-1.0553;-.6932,2.7837,-.5524;-.3932,1.2641,-.4733;-3.4003,1.3408,-1.6713;-3.4703,.3657,-1.6139;-2.4518,1.5287,-1.5166;.3313,1.8199,-3.4893;-.232,1.0909,-3.8373;-.0289,1.9588,-2.5798;-.7263,-1.701,-1.756;-.5184,-2.5806,-1.3592;-.4208,-1.0604,-1.1031; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3424.7996128286 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 1.986e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.108 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.015,-.3053,2.1321;-.8528,-1.4191,1.9631;-.7041,.721,2.7698;1.0466,-.7243,2.9993;.5141,.1746,.8701;1.2116,-.4166,.5026;2.4593,-.1242,-2.9301;-3.8447,.0837,1.3596;-.1468,-4.7971,-1.0623;1.1934,3.2662,.8669;2.6005,.8772,-3.1138;1.6465,1.2884,-3.2847;3.633,1.9717,-1.0826;4.1115,1.2984,-.5608;3.0014,1.3131,-2.2676;2.9491,2.296,-.4556;-.2338,-4.0326,-.4823;-1.1045,-4.1401,-.0261;-3.735,-.8812,1.4696;-2.809,-1.0035,1.7112;1.8808,2.5798,.9388;1.3824,1.7355,.9149;-.4426,4.1187,.5233;-1.1426,3.911,1.193;-.6528,4.987,.1656;-4.0648,1.8222,.8891;-4.9846,2.101,.946;-3.8751,1.7167,-.0771;2.5005,-1.4619,-.0055;2.3688,-2.2885,.5145;3.3264,-1.0307,.3036;4.6023,.0642,.7285;4.2958,.5009,1.5579;5.5028,-.2333,.8933;-2.6325,-4.1455,.7186;-2.4905,-3.658,1.5391;-3.1351,-3.534,.1656;-2.2671,3.3234,2.2963;-1.7566,2.6086,2.6929;-2.9423,2.8535,1.7611;3.5083,1.32,2.8733;2.8802,.648,3.1623;2.964,1.9281,2.3415;-1.3803,-.2241,-4.1176;-2.1807,.2059,-3.7969;-1.1339,-.8223,-3.3929;2.1917,-1.5841,-2.6321;2.3787,-1.6219,-1.6593;1.2271,-1.6646,-2.671;1.8332,-3.7263,1.3116;1.4353,-3.3875,2.12;1.0731,-3.9082,.7197;-3.5225,-1.4264,-1.2422;-2.5729,-1.5801,-1.3922;-3.6034,-1.2862,-.2752;-.7804,1.9413,-1.0553;-.6932,2.7837,-.5524;-.3932,1.2641,-.4733;-3.4003,1.3408,-1.6713;-3.4703,.3657,-1.6139;-2.4518,1.5287,-1.5166;.3313,1.8199,-3.4893;-.232,1.0909,-3.8373;-.0289,1.9588,-2.5798;-.7263,-1.701,-1.756;-.5184,-2.5806,-1.3592;-.4208,-1.0604,-1.1031; 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 4699 GEPOL Volume 2735.4461 GEPOL Surface-area 1999.6466 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11268978 3424.79961283 -5350.91230261 -9493.16304484 4142.25074223 -0.14552759 -3839.99181817 1913.87912838 2.00639202 120.999778447903 120.999778447903 241.999556895806 -124.374538459971 -10.909016759999 -135.283555219970 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 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43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035545507 -1925.910373008454 -0.29913 0.46836 0.16923 3.44689 -4.27537 -0.82848 -22.07115 21.82014 -0.25101 0.88205 2.24200 Orca 5.0.4 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 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0152,-.3049,2.1319;-.8525,-1.4189,1.9621;-.7042,.7211,2.7697;1.0467,-.724,2.9993;.5146,.1751,.8699;1.2124,-.4158,.5023;2.4596,-.1247,-2.9299;-3.8441,.0842,1.3622;-.1469,-4.7973,-1.0632;1.1929,3.2667,.8659;2.6006,.8767,-3.1136;1.6465,1.2882,-3.2829;3.6334,1.9721,-1.083;4.1112,1.2983,-.5611;3.0027,1.3122,-2.2676;2.9496,2.2967,-.4561;-.2341,-4.0332,-.483;-1.1055,-4.1403,-.0284;-3.7335,-.8807,1.4712;-2.8074,-1.0025,1.7128;1.8805,2.5805,.938;1.3825,1.7361,.9128;-.4432,4.1193,.5231;-1.1431,3.9115,1.1929;-.6539,4.9873,.1652;-4.0644,1.8223,.8903;-4.9844,2.1001,.9477;-3.8754,1.7162,-.076;2.5006,-1.4624,-.0051;2.3683,-2.2888,.5151;3.3267,-1.0313,.304;4.6019,.0645,.7287;4.295,.5008,1.5581;5.502,-.2333,.8938;-2.6339,-4.1446,.714;-2.4934,-3.6558,1.5328;-3.133,-3.5334,.1588;-2.2673,3.3244,2.2967;-1.7566,2.6099,2.6935;-2.9423,2.8541,1.7618;3.5075,1.3209,2.8728;2.8787,.6496,3.1613;2.9641,1.9293,2.3407;-1.3803,-.2256,-4.1167;-2.1809,.2036,-3.796;-1.1332,-.8235,-3.3918;2.193,-1.5849,-2.6315;2.3795,-1.6224,-1.6588;1.2285,-1.6655,-2.6708;1.832,-3.7265,1.3117;1.4336,-3.3887,2.12;1.0725,-3.9079,.7193;-3.5215,-1.4264,-1.24;-2.5719,-1.58,-1.3901;-3.6024,-1.2861,-.2731;-.7806,1.9414,-1.055;-.6935,2.7839,-.5524;-.3937,1.2643,-.4729;-3.4005,1.341,-1.6703;-3.4715,.3661,-1.6125;-2.4518,1.5279,-1.5153;.3312,1.8186,-3.4891;-.2325,1.0897,-3.8369;-.0286,1.9577,-2.5796;-.7255,-1.7017,-1.756;-.5183,-2.581,-1.3589;-.4198,-1.0611,-1.1031; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3424.9500883365 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 1.987e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.113 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0152,-.3049,2.1319;-.8525,-1.4189,1.9621;-.7042,.7211,2.7697;1.0467,-.724,2.9993;.5146,.1751,.8699;1.2124,-.4158,.5023;2.4596,-.1247,-2.9299;-3.8441,.0842,1.3622;-.1469,-4.7973,-1.0632;1.1929,3.2667,.8659;2.6006,.8767,-3.1136;1.6465,1.2882,-3.2829;3.6334,1.9721,-1.083;4.1112,1.2983,-.5611;3.0027,1.3122,-2.2676;2.9496,2.2967,-.4561;-.2341,-4.0332,-.483;-1.1055,-4.1403,-.0284;-3.7335,-.8807,1.4712;-2.8074,-1.0025,1.7128;1.8805,2.5805,.938;1.3825,1.7361,.9128;-.4432,4.1193,.5231;-1.1431,3.9115,1.1929;-.6539,4.9873,.1652;-4.0644,1.8223,.8903;-4.9844,2.1001,.9477;-3.8754,1.7162,-.076;2.5006,-1.4624,-.0051;2.3683,-2.2888,.5151;3.3267,-1.0313,.304;4.6019,.0645,.7287;4.295,.5008,1.5581;5.502,-.2333,.8938;-2.6339,-4.1446,.714;-2.4934,-3.6558,1.5328;-3.133,-3.5334,.1588;-2.2673,3.3244,2.2967;-1.7566,2.6099,2.6935;-2.9423,2.8541,1.7618;3.5075,1.3209,2.8728;2.8787,.6496,3.1613;2.9641,1.9293,2.3407;-1.3803,-.2256,-4.1167;-2.1809,.2036,-3.796;-1.1332,-.8235,-3.3918;2.193,-1.5849,-2.6315;2.3795,-1.6224,-1.6588;1.2285,-1.6655,-2.6708;1.832,-3.7265,1.3117;1.4336,-3.3887,2.12;1.0725,-3.9079,.7193;-3.5215,-1.4264,-1.24;-2.5719,-1.58,-1.3901;-3.6024,-1.2861,-.2731;-.7806,1.9414,-1.055;-.6935,2.7839,-.5524;-.3937,1.2643,-.4729;-3.4005,1.341,-1.6703;-3.4715,.3661,-1.6125;-2.4518,1.5279,-1.5153;.3312,1.8186,-3.4891;-.2325,1.0897,-3.8369;-.0286,1.9577,-2.5796;-.7255,-1.7017,-1.756;-.5183,-2.581,-1.3589;-.4198,-1.0611,-1.1031; 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 4699 GEPOL Volume 2735.2180 GEPOL Surface-area 1999.4767 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1926.11271942 3424.95008834 -5351.06280775 -9493.45307246 4142.39026471 -0.14553079 -3840.00180237 1913.88908296 2.00638681 120.999779091585 120.999779091585 241.999558183170 -124.375685147960 -10.909119915303 -135.284805063263 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 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45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035549942 -1925.910388004376 -0.30156 0.47004 0.16848 3.44382 -4.27211 -0.82829 -22.07050 21.81664 -0.25386 0.88255 2.24326 Orca 5.0.4 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 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0152,-.3049,2.1319;-.8525,-1.4189,1.9621;-.7042,.7211,2.7697;1.0467,-.724,2.9993;.5146,.1751,.8699;1.2124,-.4158,.5023;2.4596,-.1247,-2.9299;-3.8441,.0842,1.3622;-.1469,-4.7973,-1.0632;1.1929,3.2667,.8659;2.6006,.8767,-3.1136;1.6465,1.2882,-3.2829;3.6334,1.9721,-1.083;4.1112,1.2983,-.5611;3.0027,1.3122,-2.2676;2.9496,2.2967,-.4561;-.2341,-4.0332,-.483;-1.1055,-4.1403,-.0284;-3.7335,-.8807,1.4712;-2.8074,-1.0025,1.7128;1.8805,2.5805,.938;1.3825,1.7361,.9128;-.4432,4.1193,.5231;-1.1431,3.9115,1.1929;-.6539,4.9873,.1652;-4.0644,1.8223,.8903;-4.9844,2.1001,.9477;-3.8754,1.7162,-.076;2.5006,-1.4624,-.0051;2.3683,-2.2888,.5151;3.3267,-1.0313,.304;4.6019,.0645,.7287;4.295,.5008,1.5581;5.502,-.2333,.8938;-2.6339,-4.1446,.714;-2.4934,-3.6558,1.5328;-3.133,-3.5334,.1588;-2.2673,3.3244,2.2967;-1.7566,2.6099,2.6935;-2.9423,2.8541,1.7618;3.5075,1.3209,2.8728;2.8787,.6496,3.1613;2.9641,1.9293,2.3407;-1.3803,-.2256,-4.1167;-2.1809,.2036,-3.796;-1.1332,-.8235,-3.3918;2.193,-1.5849,-2.6315;2.3795,-1.6224,-1.6588;1.2285,-1.6655,-2.6708;1.832,-3.7265,1.3117;1.4336,-3.3887,2.12;1.0725,-3.9079,.7193;-3.5215,-1.4264,-1.24;-2.5719,-1.58,-1.3901;-3.6024,-1.2861,-.2731;-.7806,1.9414,-1.055;-.6935,2.7839,-.5524;-.3937,1.2643,-.4729;-3.4005,1.341,-1.6703;-3.4715,.3661,-1.6125;-2.4518,1.5279,-1.5153;.3312,1.8186,-3.4891;-.2325,1.0897,-3.8369;-.0286,1.9577,-2.5796;-.7255,-1.7017,-1.756;-.5183,-2.581,-1.3589;-.4198,-1.0611,-1.1031; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3424.9500883365 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 1.987e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.111 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0152,-.3049,2.1319;-.8525,-1.4189,1.9621;-.7042,.7211,2.7697;1.0467,-.724,2.9993;.5146,.1751,.8699;1.2124,-.4158,.5023;2.4596,-.1247,-2.9299;-3.8441,.0842,1.3622;-.1469,-4.7973,-1.0632;1.1929,3.2667,.8659;2.6006,.8767,-3.1136;1.6465,1.2882,-3.2829;3.6334,1.9721,-1.083;4.1112,1.2983,-.5611;3.0027,1.3122,-2.2676;2.9496,2.2967,-.4561;-.2341,-4.0332,-.483;-1.1055,-4.1403,-.0284;-3.7335,-.8807,1.4712;-2.8074,-1.0025,1.7128;1.8805,2.5805,.938;1.3825,1.7361,.9128;-.4432,4.1193,.5231;-1.1431,3.9115,1.1929;-.6539,4.9873,.1652;-4.0644,1.8223,.8903;-4.9844,2.1001,.9477;-3.8754,1.7162,-.076;2.5006,-1.4624,-.0051;2.3683,-2.2888,.5151;3.3267,-1.0313,.304;4.6019,.0645,.7287;4.295,.5008,1.5581;5.502,-.2333,.8938;-2.6339,-4.1446,.714;-2.4934,-3.6558,1.5328;-3.133,-3.5334,.1588;-2.2673,3.3244,2.2967;-1.7566,2.6099,2.6935;-2.9423,2.8541,1.7618;3.5075,1.3209,2.8728;2.8787,.6496,3.1613;2.9641,1.9293,2.3407;-1.3803,-.2256,-4.1167;-2.1809,.2036,-3.796;-1.1332,-.8235,-3.3918;2.193,-1.5849,-2.6315;2.3795,-1.6224,-1.6588;1.2285,-1.6655,-2.6708;1.832,-3.7265,1.3117;1.4336,-3.3887,2.12;1.0725,-3.9079,.7193;-3.5215,-1.4264,-1.24;-2.5719,-1.58,-1.3901;-3.6024,-1.2861,-.2731;-.7806,1.9414,-1.055;-.6935,2.7839,-.5524;-.3937,1.2643,-.4729;-3.4005,1.341,-1.6703;-3.4715,.3661,-1.6125;-2.4518,1.5279,-1.5153;.3312,1.8186,-3.4891;-.2325,1.0897,-3.8369;-.0286,1.9577,-2.5796;-.7255,-1.7017,-1.756;-.5183,-2.581,-1.3589;-.4198,-1.0611,-1.1031; 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 4699 GEPOL Volume 2735.2180 GEPOL Surface-area 1999.4767 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 1.8s -1926.11268867 3424.95008834 -5351.06277700 -9493.45154441 4142.38876741 -0.14553042 -3839.99989420 1913.88720553 2.00638778 120.999779088808 120.999779088808 241.999558177616 -124.375630568555 -10.909118037400 -135.284748605955 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 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