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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.579,-.852,-1.9812;1.1303,-.5113,-1.1718;2.429,-1.1896,-1.6392;-3.8068,1.1397,-2.8254;-.505,-3.2323,-2.8598;-2.8899,-.7813,.3255;3.7735,-1.5889,-.3853;4.5051,-2.1535,-.6611;2.0446,-2.9822,1.1778;2.0074,-2.5343,2.0589;3.1975,-2.1574,.1832;1.2204,-2.7315,.7477;-.679,-2.3288,-2.5766;.2028,-1.9376,-2.3875;-3.9776,.6671,-3.6777;-4.1576,1.3657,-4.3162;-3.4671,-.0487,.6353;-4.257,-.4713,.9873;.7542,3.8212,.2062;.5689,4.7658,.2026;.5131,3.4937,1.1021;-3.5323,1.9099,-1.3451;-3.6491,1.2269,-.6582;-2.5654,2.0696,-1.3325;1.9425,.6642,2.2034;1.5055,1.5021,2.4498;2.7917,.8681,1.7343;.2654,-.0216,.2167;-.1634,.7834,-.1558;.8668,.2524,.9511;-.8856,-1.5389,3.7496;-1.2704,-1.7316,4.6108;-1.0952,-2.3223,3.1835;.1389,2.7124,2.5927;.0576,3.2595,3.38;-.6199,2.075,2.6175;-1.8268,.8963,2.7518;-2.3771,.6561,1.9845;-1.4644,.0471,3.0708;-1.6135,-.4221,-4.4717;-2.4771,-.072,-4.1593;-1.4001,-1.1681,-3.8846;-1.2796,-3.6235,2.1037;-.3733,-3.94,2.0351;-1.4107,-3.0955,1.2834;2.7956,2.46,-1.115;2.2907,1.7408,-1.5285;2.1292,2.9589,-.602;4.1537,.949,.7345;3.7511,1.5335,.0558;4.1226,.058,.3361;-.8162,2.0612,-1.1807;-.3982,1.8382,-2.0471;-.3129,2.8118,-.8042;1.8773,-1.6942,3.5603;.9144,-1.7015,3.7257;2.0209,-.8083,3.1674;.2927,1.2564,-3.5274;.8868,.5904,-3.1468;-.432,.717,-3.9253;-1.5891,-1.9329,.0305;-1.4028,-2.1822,-.8982;-.8869,-1.2676,.2315; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2604.0554982220 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 2.963e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.077 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.579,-.852,-1.9812;1.1303,-.5113,-1.1718;2.429,-1.1896,-1.6392;-3.8068,1.1397,-2.8254;-.505,-3.2323,-2.8598;-2.8899,-.7813,.3255;3.7735,-1.5889,-.3853;4.5051,-2.1535,-.6611;2.0446,-2.9822,1.1778;2.0074,-2.5343,2.0589;3.1975,-2.1574,.1832;1.2204,-2.7315,.7477;-.679,-2.3288,-2.5766;.2028,-1.9376,-2.3875;-3.9776,.6671,-3.6777;-4.1576,1.3657,-4.3162;-3.4671,-.0487,.6353;-4.257,-.4713,.9873;.7542,3.8212,.2062;.5689,4.7658,.2026;.5131,3.4937,1.1021;-3.5323,1.9099,-1.3451;-3.6491,1.2269,-.6582;-2.5654,2.0696,-1.3325;1.9425,.6642,2.2034;1.5055,1.5021,2.4498;2.7917,.8681,1.7343;.2654,-.0216,.2167;-.1634,.7834,-.1558;.8668,.2524,.9511;-.8856,-1.5389,3.7496;-1.2704,-1.7316,4.6108;-1.0952,-2.3223,3.1835;.1389,2.7124,2.5927;.0576,3.2595,3.38;-.6199,2.075,2.6175;-1.8268,.8963,2.7518;-2.3771,.6561,1.9845;-1.4644,.0471,3.0708;-1.6135,-.4221,-4.4717;-2.4771,-.072,-4.1593;-1.4001,-1.1681,-3.8846;-1.2796,-3.6235,2.1037;-.3733,-3.94,2.0351;-1.4107,-3.0955,1.2834;2.7956,2.46,-1.115;2.2907,1.7408,-1.5285;2.1292,2.9589,-.602;4.1537,.949,.7345;3.7511,1.5335,.0558;4.1226,.058,.3361;-.8162,2.0612,-1.1807;-.3982,1.8382,-2.0471;-.3129,2.8118,-.8042;1.8773,-1.6942,3.5603;.9144,-1.7015,3.7257;2.0209,-.8083,3.1674;.2927,1.2564,-3.5274;.8868,.5904,-3.1468;-.432,.717,-3.9253;-1.5891,-1.9329,.0305;-1.4028,-2.1822,-.8982;-.8869,-1.2676,.2315; 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 4473 GEPOL Volume 2401.2413 GEPOL Surface-area 1827.9268 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 1.8s -1602.09213407 2604.05549822 -4206.14763229 -7404.13218647 3197.98455418 -0.14179114 -3193.94165685 1591.84952279 2.00643441 104.999831070461 104.999831070461 209.999662140923 -105.220568628555 -9.404418525428 -114.624987153983 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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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 -0.936750 0.466348 0.457928 0.459201 0.470850 0.471573 -0.898127 0.467561 -0.917650 0.456826 0.468458 0.452323 -0.888489 0.466622 -0.924284 0.454928 -0.891660 0.469554 -0.897255 0.472942 0.479560 -0.951314 0.453882 0.457497 -0.934284 0.468313 0.464468 -0.944356 0.465932 0.469047 -0.896290 0.468615 0.469334 -0.900544 0.471821 0.477308 -0.948733 0.453091 0.456249 -0.953542 0.453215 0.448772 -0.914377 0.454065 0.470356 -0.912636 0.447943 0.464094 -0.948063 0.453332 0.452640 -0.936185 0.462034 0.468052 -0.949910 0.449719 0.457742 -0.943805 0.452410 0.451373 -0.931732 0.464650 0.479355 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 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 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0.7908 1.5942 0.8151 0.8142 1.6577 0.8000 0.8143 1.6468 0.8087 0.8125 1.6914 0.7647 0.8053 1.6902 0.7624 0.7982 1.5927 0.8190 0.8153 1.5841 0.8230 0.8190 1.6358 0.7872 0.8012 1.6278 0.7993 0.8067 1.5980 0.8199 0.8178 1.6549 0.8153 0.8028 1.5969 0.8221 0.8125 1.5981 0.8091 0.8273 1.6685 0.8075 0.7901 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6412 0.6912 0.1435 0.1557 0.1202 0.6430 0.1749 0.7623 0.6502 0.1446 0.7646 0.6401 0.1243 0.6454 0.1603 0.7628 0.1772 0.6554 0.1140 0.1310 0.7780 0.1584 0.7628 0.1219 0.1225 0.7593 0.6433 0.1194 0.1351 0.1423 0.6947 0.6782 0.1366 0.6713 0.6238 0.1742 0.1296 0.1228 0.1855 0.6434 0.6275 0.1454 0.1564 0.7636 0.6277 0.1272 0.1326 0.1747 0.7605 0.6262 0.1668 0.6934 0.6848 0.6648 0.7040 0.1703 0.7653 0.6567 0.1443 0.7603 0.6842 0.1464 0.6736 0.6931 0.6382 0.6623 0.1725 0.6894 0.6826 0.7163 0.6580 0.6755 0.6365 0 1 0 2 0 13 1 27 2 6 3 14 3 21 4 12 5 16 5 60 6 7 6 10 6 50 8 9 8 10 8 11 9 54 12 13 12 41 12 61 14 15 14 40 16 17 16 22 16 37 18 19 18 20 18 47 18 53 20 33 21 22 21 23 23 51 24 25 24 26 24 29 24 56 25 33 26 48 27 28 27 29 27 62 28 51 30 31 30 32 30 38 30 55 32 42 33 34 33 35 35 36 36 37 36 38 39 40 39 41 39 59 42 43 42 44 44 60 45 46 45 47 45 49 48 49 48 50 51 52 51 53 52 57 54 55 54 56 57 58 57 59 60 61 60 62 -0.031930777 -1601.912782702872 -0.58668 -0.07088 -0.65756 -0.80151 -0.01054 -0.81205 1.67874 0.66965 2.34839 2.57036 6.53333 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.5717,-.8577,-1.9803;1.1326,-.5202,-1.1645;2.4266,-1.1906,-1.6494;-3.8165,1.1318,-2.8203;-.5024,-3.2382,-2.8584;-2.89,-.7794,.3311;3.7669,-1.5914,-.4021;4.4984,-2.1629,-.6574;2.0463,-2.9799,1.1711;1.9872,-2.5524,2.0605;3.216,-2.1246,.2239;1.2205,-2.7398,.7381;-.6856,-2.3373,-2.5734;.1944,-1.9244,-2.4264;-3.9805,.6632,-3.6758;-4.1483,1.3649,-4.3122;-3.4691,-.0451,.6324;-4.2565,-.467,.9906;.7497,3.8194,.2059;.5762,4.7659,.2055;.511,3.493,1.1026;-3.5342,1.9123,-1.3446;-3.6473,1.2181,-.6687;-2.5682,2.0758,-1.3304;1.9463,.6681,2.1995;1.5124,1.5028,2.4608;2.783,.8777,1.7131;.2603,-.019,.2184;-.146,.7938,-.1588;.8632,.2433,.9555;-.8779,-1.5403,3.7526;-1.2693,-1.7316,4.611;-1.096,-2.318,3.1813;.1402,2.7103,2.5939;.057,3.2576,3.3808;-.6199,2.0748,2.6159;-1.8255,.8958,2.751;-2.3779,.6526,1.9862;-1.4681,.0475,3.0776;-1.6177,-.429,-4.4824;-2.4724,-.0619,-4.1642;-1.3956,-1.1506,-3.8682;-1.2812,-3.6217,2.1034;-.3752,-3.9419,2.0392;-1.4078,-3.0932,1.2825;2.7981,2.4618,-1.1143;2.2984,1.7422,-1.5154;2.1283,2.9721,-.6198;4.1588,.9516,.7322;3.749,1.5255,.05;4.1158,.0536,.3501;-.8194,2.0604,-1.1822;-.4037,1.8387,-2.0499;-.313,2.8086,-.8049;1.8858,-1.6911,3.5529;.9242,-1.7176,3.7278;2.0092,-.7949,3.1788;.29,1.2547,-3.5286;.899,.6066,-3.1407;-.426,.6955,-3.9145;-1.5915,-1.9304,.0264;-1.4005,-2.1906,-.8976;-.8861,-1.2693,.2254; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2603.6644229637 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 2.970e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.076 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.5717,-.8577,-1.9803;1.1326,-.5202,-1.1645;2.4266,-1.1906,-1.6494;-3.8165,1.1318,-2.8203;-.5024,-3.2382,-2.8584;-2.89,-.7794,.3311;3.7669,-1.5914,-.4021;4.4984,-2.1629,-.6574;2.0463,-2.9799,1.1711;1.9872,-2.5524,2.0605;3.216,-2.1246,.2239;1.2205,-2.7398,.7381;-.6856,-2.3373,-2.5734;.1944,-1.9244,-2.4264;-3.9805,.6632,-3.6758;-4.1483,1.3649,-4.3122;-3.4691,-.0451,.6324;-4.2565,-.467,.9906;.7497,3.8194,.2059;.5762,4.7659,.2055;.511,3.493,1.1026;-3.5342,1.9123,-1.3446;-3.6473,1.2181,-.6687;-2.5682,2.0758,-1.3304;1.9463,.6681,2.1995;1.5124,1.5028,2.4608;2.783,.8777,1.7131;.2603,-.019,.2184;-.146,.7938,-.1588;.8632,.2433,.9555;-.8779,-1.5403,3.7526;-1.2693,-1.7316,4.611;-1.096,-2.318,3.1813;.1402,2.7103,2.5939;.057,3.2576,3.3808;-.6199,2.0748,2.6159;-1.8255,.8958,2.751;-2.3779,.6526,1.9862;-1.4681,.0475,3.0776;-1.6177,-.429,-4.4824;-2.4724,-.0619,-4.1642;-1.3956,-1.1506,-3.8682;-1.2812,-3.6217,2.1034;-.3752,-3.9419,2.0392;-1.4078,-3.0932,1.2825;2.7981,2.4618,-1.1143;2.2984,1.7422,-1.5154;2.1283,2.9721,-.6198;4.1588,.9516,.7322;3.749,1.5255,.05;4.1158,.0536,.3501;-.8194,2.0604,-1.1822;-.4037,1.8387,-2.0499;-.313,2.8086,-.8049;1.8858,-1.6911,3.5529;.9242,-1.7176,3.7278;2.0092,-.7949,3.1788;.29,1.2547,-3.5286;.899,.6066,-3.1407;-.426,.6955,-3.9145;-1.5915,-1.9304,.0264;-1.4005,-2.1906,-.8976;-.8861,-1.2693,.2254; 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 4468 GEPOL Volume 2400.4402 GEPOL Surface-area 1827.8451 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.3s -1602.09232373 2603.66442296 -4205.75674669 -7403.29607409 3197.53932740 -0.14216936 -3193.97514661 1591.88282288 2.00641348 104.999853977221 104.999853977221 209.999707954442 -105.224821855984 -9.404490822990 -114.629312678975 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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0.6787 0.1364 0.6724 0.6235 0.1734 0.1302 0.1223 0.1863 0.6433 0.6282 0.1450 0.1568 0.7638 0.6282 0.1273 0.1316 0.1744 0.7607 0.6265 0.1665 0.6933 0.6851 0.6654 0.7037 0.1711 0.7654 0.6568 0.1444 0.7599 0.6849 0.1462 0.6734 0.6938 0.6386 0.6619 0.1725 0.6897 0.6834 0.7164 0.6583 0.6748 0.6368 0 1 0 2 0 13 1 27 2 6 3 14 3 21 4 12 5 16 5 60 6 7 6 10 6 50 8 9 8 10 8 11 9 54 12 13 12 41 12 61 14 15 14 40 16 17 16 22 16 37 18 19 18 20 18 47 18 53 20 33 21 22 21 23 23 51 24 25 24 26 24 29 24 56 25 33 26 48 27 28 27 29 27 62 28 51 30 31 30 32 30 38 30 55 32 42 33 34 33 35 35 36 36 37 36 38 39 40 39 41 39 59 42 43 42 44 44 60 45 46 45 47 45 49 48 49 48 50 51 52 51 53 52 57 54 55 54 56 57 58 57 59 60 61 60 62 -0.031923129 -1601.913235266839 -0.53844 -0.06438 -0.60281 -0.77907 -0.01455 -0.79362 1.79312 0.66553 2.45865 2.65296 6.74328 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.571,-.8619,-1.9818;1.1295,-.5245,-1.1675;2.4248,-1.1943,-1.6482;-3.8171,1.1264,-2.8176;-.501,-3.2379,-2.8614;-2.89,-.7792,.3304;3.7681,-1.5906,-.3959;4.497,-2.1646,-.6506;2.0495,-2.9806,1.1769;1.9957,-2.5382,2.0582;3.1972,-2.1288,.2007;1.223,-2.745,.7423;-.688,-2.3375,-2.5772;.189,-1.924,-2.4226;-3.9819,.6599,-3.6737;-4.1413,1.3641,-4.3091;-3.4684,-.0441,.6307;-4.2547,-.4652,.9923;.7477,3.8189,.2049;.5825,4.7668,.2072;.5111,3.4928,1.1024;-3.5359,1.9128,-1.3442;-3.6471,1.2174,-.6692;-2.5703,2.0783,-1.3303;1.9449,.6675,2.1998;1.5135,1.5028,2.4617;2.7831,.8752,1.7165;.259,-.0188,.2183;-.1458,.7938,-.1595;.8637,.2435,.9534;-.8772,-1.5412,3.7546;-1.2705,-1.7315,4.6123;-1.094,-2.3192,3.1837;.1401,2.7105,2.5952;.0548,3.2576,3.382;-.6193,2.0743,2.6159;-1.8252,.8948,2.7506;-2.3779,.6515,1.9861;-1.4689,.0466,3.0785;-1.6169,-.43,-4.4833;-2.4722,-.0616,-4.1686;-1.3985,-1.1498,-3.8663;-1.2826,-3.6205,2.1027;-.3771,-3.9429,2.0406;-1.4072,-3.0923,1.2814;2.7995,2.4654,-1.1165;2.3035,1.7415,-1.51;2.1285,2.9762,-.6254;4.1574,.9554,.7321;3.7498,1.5291,.0488;4.117,.0581,.3489;-.8202,2.0613,-1.182;-.4057,1.8401,-2.0503;-.314,2.8101,-.8057;1.8863,-1.6924,3.5559;.9253,-1.7188,3.7319;2.0082,-.7993,3.1751;.291,1.2558,-3.5271;.9047,.6127,-3.1389;-.4206,.692,-3.9136;-1.5919,-1.931,.0235;-1.3979,-2.192,-.8998;-.8898,-1.2672,.2236; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2603.3283103115 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 2.967e-02 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.073 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.571,-.8619,-1.9818;1.1295,-.5245,-1.1675;2.4248,-1.1943,-1.6482;-3.8171,1.1264,-2.8176;-.501,-3.2379,-2.8614;-2.89,-.7792,.3304;3.7681,-1.5906,-.3959;4.497,-2.1646,-.6506;2.0495,-2.9806,1.1769;1.9957,-2.5382,2.0582;3.1972,-2.1288,.2007;1.223,-2.745,.7423;-.688,-2.3375,-2.5772;.189,-1.924,-2.4226;-3.9819,.6599,-3.6737;-4.1413,1.3641,-4.3091;-3.4684,-.0441,.6307;-4.2547,-.4652,.9923;.7477,3.8189,.2049;.5825,4.7668,.2072;.5111,3.4928,1.1024;-3.5359,1.9128,-1.3442;-3.6471,1.2174,-.6692;-2.5703,2.0783,-1.3303;1.9449,.6675,2.1998;1.5135,1.5028,2.4617;2.7831,.8752,1.7165;.259,-.0188,.2183;-.1458,.7938,-.1595;.8637,.2435,.9534;-.8772,-1.5412,3.7546;-1.2705,-1.7315,4.6123;-1.094,-2.3192,3.1837;.1401,2.7105,2.5952;.0548,3.2576,3.382;-.6193,2.0743,2.6159;-1.8252,.8948,2.7506;-2.3779,.6515,1.9861;-1.4689,.0466,3.0785;-1.6169,-.43,-4.4833;-2.4722,-.0616,-4.1686;-1.3985,-1.1498,-3.8663;-1.2826,-3.6205,2.1027;-.3771,-3.9429,2.0406;-1.4072,-3.0923,1.2814;2.7995,2.4654,-1.1165;2.3035,1.7415,-1.51;2.1285,2.9762,-.6254;4.1574,.9554,.7321;3.7498,1.5291,.0488;4.117,.0581,.3489;-.8202,2.0613,-1.182;-.4057,1.8401,-2.0503;-.314,2.8101,-.8057;1.8863,-1.6924,3.5559;.9253,-1.7188,3.7319;2.0082,-.7993,3.1751;.291,1.2558,-3.5271;.9047,.6127,-3.1389;-.4206,.692,-3.9136;-1.5919,-1.931,.0235;-1.3979,-2.192,-.8998;-.8898,-1.2672,.2236; 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 4469 GEPOL Volume 2400.2519 GEPOL Surface-area 1827.9515 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.5689,-.8649,-1.9844;1.1277,-.5274,-1.1702;2.4219,-1.1991,-1.6509;-3.8168,1.1232,-2.8161;-.5029,-3.2378,-2.8649;-2.8907,-.779,.3275;3.7664,-1.5904,-.399;4.496,-2.1663,-.6474;2.0482,-2.9772,1.1769;1.9922,-2.5306,2.056;3.1984,-2.122,.2071;1.2208,-2.7482,.7407;-.6906,-2.3379,-2.5795;.1857,-1.926,-2.4201;-3.9819,.657,-3.6722;-4.1362,1.3625,-4.3075;-3.4675,-.0438,.63;-4.2532,-.4645,.9934;.7468,3.819,.2042;.5882,4.7681,.2086;.5112,3.4929,1.102;-3.5371,1.9125,-1.3437;-3.6473,1.219,-.6667;-2.5715,2.0786,-1.331;1.9451,.6665,2.2002;1.5131,1.5019,2.4601;2.7843,.8741,1.7191;.2593,-.0211,.2187;-.1452,.7924,-.1573;.8644,.2386,.9544;-.8767,-1.5422,3.7569;-1.2717,-1.7326,4.6138;-1.0934,-2.3196,3.1852;.1396,2.7111,2.5963;.0529,3.258,3.383;-.6189,2.0739,2.6166;-1.8251,.8933,2.7505;-2.3769,.6504,1.9853;-1.4684,.0453,3.0781;-1.6149,-.43,-4.4823;-2.4711,-.0637,-4.1685;-1.3993,-1.1533,-3.8693;-1.2835,-3.6196,2.1027;-.3786,-3.9435,2.041;-1.4079,-3.0919,1.2811;2.8005,2.4686,-1.119;2.307,1.7401,-1.5081;2.129,2.9763,-.6261;4.1574,.9569,.7308;3.7512,1.5349,.0505;4.1175,.0622,.3423;-.8199,2.0619,-1.181;-.4047,1.8409,-2.0491;-.3153,2.8121,-.8052;1.887,-1.6923,3.5566;.9268,-1.7173,3.7355;2.0093,-.7997,3.1751;.2927,1.2585,-3.5263;.9069,.6155,-3.1397;-.4188,.6957,-3.9134;-1.5926,-1.932,.0216;-1.399,-2.1924,-.9021;-.8914,-1.2675,.2219; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2603.1356694269 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 2.968e-02 Time for diagonalization 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.073 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.5689,-.8649,-1.9844;1.1277,-.5274,-1.1702;2.4219,-1.1991,-1.6509;-3.8168,1.1232,-2.8161;-.5029,-3.2378,-2.8649;-2.8907,-.779,.3275;3.7664,-1.5904,-.399;4.496,-2.1663,-.6474;2.0482,-2.9772,1.1769;1.9922,-2.5306,2.056;3.1984,-2.122,.2071;1.2208,-2.7482,.7407;-.6906,-2.3379,-2.5795;.1857,-1.926,-2.4201;-3.9819,.657,-3.6722;-4.1362,1.3625,-4.3075;-3.4675,-.0438,.63;-4.2532,-.4645,.9934;.7468,3.819,.2042;.5882,4.7681,.2086;.5112,3.4929,1.102;-3.5371,1.9125,-1.3437;-3.6473,1.219,-.6667;-2.5715,2.0786,-1.331;1.9451,.6665,2.2002;1.5131,1.5019,2.4601;2.7843,.8741,1.7191;.2593,-.0211,.2187;-.1452,.7924,-.1573;.8644,.2386,.9544;-.8767,-1.5422,3.7569;-1.2717,-1.7326,4.6138;-1.0934,-2.3196,3.1852;.1396,2.7111,2.5963;.0529,3.258,3.383;-.6189,2.0739,2.6166;-1.8251,.8933,2.7505;-2.3769,.6504,1.9853;-1.4684,.0453,3.0781;-1.6149,-.43,-4.4823;-2.4711,-.0637,-4.1685;-1.3993,-1.1533,-3.8693;-1.2835,-3.6196,2.1027;-.3786,-3.9435,2.041;-1.4079,-3.0919,1.2811;2.8005,2.4686,-1.119;2.307,1.7401,-1.5081;2.129,2.9763,-.6261;4.1574,.9569,.7308;3.7512,1.5349,.0505;4.1175,.0622,.3423;-.8199,2.0619,-1.181;-.4047,1.8409,-2.0491;-.3153,2.8121,-.8052;1.887,-1.6923,3.5566;.9268,-1.7173,3.7355;2.0093,-.7997,3.1751;.2927,1.2585,-3.5263;.9069,.6155,-3.1397;-.4188,.6957,-3.9134;-1.5926,-1.932,.0216;-1.399,-2.1924,-.9021;-.8914,-1.2675,.2219; 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 4468 GEPOL Volume 2400.4380 GEPOL Surface-area 1828.2928 Calculating surface distance matrix [fuentiduenya.ccc.uam.es:477006] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1602.09225730 2603.13566943 -4205.22792673 -7402.18209223 3196.95416550 -0.14258508 -3194.00387861 1591.91162130 2.00639523 104.999860298409 104.999860298409 209.999720596819 -105.228670020632 -9.404495524693 -114.633165545326 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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0.6792 0.1361 0.6728 0.6243 0.1730 0.1301 0.1219 0.1854 0.6439 0.6285 0.1452 0.1564 0.7638 0.6285 0.1272 0.1314 0.1742 0.7607 0.6270 0.1662 0.6933 0.6854 0.6660 0.7032 0.1703 0.7654 0.6568 0.1444 0.7602 0.6856 0.1463 0.6738 0.6944 0.6390 0.6618 0.1721 0.6901 0.6828 0.7169 0.6590 0.6746 0.6369 0 1 0 2 0 13 1 27 2 6 3 14 3 21 4 12 5 16 5 60 6 7 6 10 6 50 8 9 8 10 8 11 9 54 12 13 12 41 12 61 14 15 14 40 16 17 16 22 16 37 18 19 18 20 18 47 18 53 20 33 21 22 21 23 23 51 24 25 24 26 24 29 24 56 25 33 26 48 27 28 27 29 27 62 28 51 30 31 30 32 30 38 30 55 32 42 33 34 33 35 35 36 36 37 36 38 39 40 39 41 39 59 42 43 42 44 44 60 45 46 45 47 45 49 48 49 48 50 51 52 51 53 52 57 54 55 54 56 57 58 57 59 60 61 60 62 -0.031904764 -1601.913369260494 -0.51510 -0.06138 -0.57648 -0.77740 -0.01337 -0.79077 1.78861 0.66781 2.45642 2.64418 6.72096 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.566,-.8694,-1.9862;1.126,-.5305,-1.1724;2.4193,-1.2034,-1.6532;-3.8169,1.1207,-2.8144;-.5075,-3.2398,-2.8681;-2.8914,-.7784,.3255;3.7661,-1.5881,-.3982;4.4949,-2.1653,-.6456;2.0463,-2.9739,1.1752;1.9873,-2.5356,2.0589;3.1958,-2.1195,.2064;1.2175,-2.7473,.7409;-.6947,-2.3407,-2.5799;.1829,-1.9276,-2.4276;-3.98,.6533,-3.6701;-4.1324,1.3588,-4.3058;-3.4672,-.043,.6294;-4.2525,-.4633,.994;.7473,3.8201,.2042;.5937,4.7698,.2102;.5113,3.4938,1.1017;-3.5386,1.9129,-1.3424;-3.6477,1.2192,-.6652;-2.5732,2.0795,-1.3304;1.946,.6665,2.2003;1.5128,1.5007,2.4612;2.7836,.8767,1.7175;.259,-.0224,.2198;-.1464,.7904,-.1565;.8644,.2381,.9548;-.8756,-1.5438,3.7603;-1.2722,-1.7345,4.6164;-1.0934,-2.3198,3.1872;.1389,2.7115,2.5974;.0514,3.2583,3.3841;-.6191,2.074,2.6175;-1.8246,.8911,2.7502;-2.3758,.6482,1.9845;-1.4676,.0434,3.078;-1.6127,-.432,-4.4834;-2.4677,-.0658,-4.1666;-1.3962,-1.1554,-3.8704;-1.2851,-3.6185,2.1028;-.3807,-3.9436,2.0411;-1.4098,-3.0912,1.2812;2.8022,2.4712,-1.121;2.3091,1.7411,-1.5089;2.1304,2.9787,-.628;4.1596,.9612,.7306;3.7534,1.5375,.0487;4.1193,.0654,.3449;-.8196,2.0638,-1.1807;-.4036,1.8427,-2.0482;-.315,2.8137,-.8043;1.8893,-1.6907,3.556;.9296,-1.7179,3.7367;2.0101,-.7966,3.1773;.2943,1.2617,-3.5269;.9089,.6195,-3.1403;-.4173,.6993,-3.913;-1.5935,-1.9326,.0198;-1.4017,-2.1937,-.9041;-.8899,-1.2704,.2197; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2602.6777348784 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 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.072 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.566,-.8694,-1.9862;1.126,-.5305,-1.1724;2.4193,-1.2034,-1.6532;-3.8169,1.1207,-2.8144;-.5075,-3.2398,-2.8681;-2.8914,-.7784,.3255;3.7661,-1.5881,-.3982;4.4949,-2.1653,-.6456;2.0463,-2.9739,1.1752;1.9873,-2.5356,2.0589;3.1958,-2.1195,.2064;1.2175,-2.7473,.7409;-.6947,-2.3407,-2.5799;.1829,-1.9276,-2.4276;-3.98,.6533,-3.6701;-4.1324,1.3588,-4.3058;-3.4672,-.043,.6294;-4.2525,-.4633,.994;.7473,3.8201,.2042;.5937,4.7698,.2102;.5113,3.4938,1.1017;-3.5386,1.9129,-1.3424;-3.6477,1.2192,-.6652;-2.5732,2.0795,-1.3304;1.946,.6665,2.2003;1.5128,1.5007,2.4612;2.7836,.8767,1.7175;.259,-.0224,.2198;-.1464,.7904,-.1565;.8644,.2381,.9548;-.8756,-1.5438,3.7603;-1.2722,-1.7345,4.6164;-1.0934,-2.3198,3.1872;.1389,2.7115,2.5974;.0514,3.2583,3.3841;-.6191,2.074,2.6175;-1.8246,.8911,2.7502;-2.3758,.6482,1.9845;-1.4676,.0434,3.078;-1.6127,-.432,-4.4834;-2.4677,-.0658,-4.1666;-1.3962,-1.1554,-3.8704;-1.2851,-3.6185,2.1028;-.3807,-3.9436,2.0411;-1.4098,-3.0912,1.2812;2.8022,2.4712,-1.121;2.3091,1.7411,-1.5089;2.1304,2.9787,-.628;4.1596,.9612,.7306;3.7534,1.5375,.0487;4.1193,.0654,.3449;-.8196,2.0638,-1.1807;-.4036,1.8427,-2.0482;-.315,2.8137,-.8043;1.8893,-1.6907,3.556;.9296,-1.7179,3.7367;2.0101,-.7966,3.1773;.2943,1.2617,-3.5269;.9089,.6195,-3.1403;-.4173,.6993,-3.913;-1.5935,-1.9326,.0198;-1.4017,-2.1937,-.9041;-.8899,-1.2704,.2197; 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 4469 GEPOL Volume 2400.8072 GEPOL Surface-area 1828.9840 Calculating surface distance matrix [fuentiduenya.ccc.uam.es:477620] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.3s -1602.09214946 2602.67773488 -4204.76988434 -7401.27410586 3196.50422153 -0.14260464 -3193.99812973 1591.90598027 2.00639873 104.999867133658 104.999867133658 209.999734267316 -105.228033762472 -9.404259949135 -114.632293711607 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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0.6730 0.6246 0.1728 0.1303 0.1218 0.1852 0.6444 0.6287 0.1450 0.1561 0.7639 0.6287 0.1271 0.1311 0.1741 0.7608 0.6273 0.1660 0.6931 0.6856 0.6664 0.7031 0.1697 0.7654 0.6568 0.1444 0.7603 0.6857 0.1462 0.6740 0.6947 0.6394 0.6619 0.1718 0.6903 0.6828 0.7173 0.6597 0.6744 0.6370 0 1 0 2 0 13 1 27 2 6 3 14 3 21 4 12 5 16 5 60 6 7 6 10 6 50 8 9 8 10 8 11 9 54 12 13 12 41 12 61 14 15 14 40 16 17 16 22 16 37 18 19 18 20 18 47 18 53 20 33 21 22 21 23 23 51 24 25 24 26 24 29 24 56 25 33 26 48 27 28 27 29 27 62 28 51 30 31 30 32 30 38 30 55 32 42 33 34 33 35 35 36 36 37 36 38 39 40 39 41 39 59 42 43 42 44 44 60 45 46 45 47 45 49 48 49 48 50 51 52 51 53 52 57 54 55 54 56 57 58 57 59 60 61 60 62 -0.031888415 -1601.913388778384 -0.51868 -0.06041 -0.57909 -0.78756 -0.01182 -0.79938 1.79033 0.66777 2.45810 2.64889 6.73294 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.566,-.8694,-1.9862;1.126,-.5305,-1.1724;2.4193,-1.2034,-1.6532;-3.8169,1.1207,-2.8144;-.5075,-3.2398,-2.8681;-2.8914,-.7784,.3255;3.7661,-1.5881,-.3982;4.4949,-2.1653,-.6456;2.0463,-2.9739,1.1752;1.9873,-2.5356,2.0589;3.1958,-2.1195,.2064;1.2175,-2.7473,.7409;-.6947,-2.3407,-2.5799;.1829,-1.9276,-2.4276;-3.98,.6533,-3.6701;-4.1324,1.3588,-4.3058;-3.4672,-.043,.6294;-4.2525,-.4633,.994;.7473,3.8201,.2042;.5937,4.7698,.2102;.5113,3.4938,1.1017;-3.5386,1.9129,-1.3424;-3.6477,1.2192,-.6652;-2.5732,2.0795,-1.3304;1.946,.6665,2.2003;1.5128,1.5007,2.4612;2.7836,.8767,1.7175;.259,-.0224,.2198;-.1464,.7904,-.1565;.8644,.2381,.9548;-.8756,-1.5438,3.7603;-1.2722,-1.7345,4.6164;-1.0934,-2.3198,3.1872;.1389,2.7115,2.5974;.0514,3.2583,3.3841;-.6191,2.074,2.6175;-1.8246,.8911,2.7502;-2.3758,.6482,1.9845;-1.4676,.0434,3.078;-1.6127,-.432,-4.4834;-2.4677,-.0658,-4.1666;-1.3962,-1.1554,-3.8704;-1.2851,-3.6185,2.1028;-.3807,-3.9436,2.0411;-1.4098,-3.0912,1.2812;2.8022,2.4712,-1.121;2.3091,1.7411,-1.5089;2.1304,2.9787,-.628;4.1596,.9612,.7306;3.7534,1.5375,.0487;4.1193,.0654,.3449;-.8196,2.0638,-1.1807;-.4036,1.8427,-2.0482;-.315,2.8137,-.8043;1.8893,-1.6907,3.556;.9296,-1.7179,3.7367;2.0101,-.7966,3.1773;.2943,1.2617,-3.5269;.9089,.6195,-3.1403;-.4173,.6993,-3.913;-1.5935,-1.9326,.0198;-1.4017,-2.1937,-.9041;-.8899,-1.2704,.2197; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2602.6777348784 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 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.071 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.566,-.8694,-1.9862;1.126,-.5305,-1.1724;2.4193,-1.2034,-1.6532;-3.8169,1.1207,-2.8144;-.5075,-3.2398,-2.8681;-2.8914,-.7784,.3255;3.7661,-1.5881,-.3982;4.4949,-2.1653,-.6456;2.0463,-2.9739,1.1752;1.9873,-2.5356,2.0589;3.1958,-2.1195,.2064;1.2175,-2.7473,.7409;-.6947,-2.3407,-2.5799;.1829,-1.9276,-2.4276;-3.98,.6533,-3.6701;-4.1324,1.3588,-4.3058;-3.4672,-.043,.6294;-4.2525,-.4633,.994;.7473,3.8201,.2042;.5937,4.7698,.2102;.5113,3.4938,1.1017;-3.5386,1.9129,-1.3424;-3.6477,1.2192,-.6652;-2.5732,2.0795,-1.3304;1.946,.6665,2.2003;1.5128,1.5007,2.4612;2.7836,.8767,1.7175;.259,-.0224,.2198;-.1464,.7904,-.1565;.8644,.2381,.9548;-.8756,-1.5438,3.7603;-1.2722,-1.7345,4.6164;-1.0934,-2.3198,3.1872;.1389,2.7115,2.5974;.0514,3.2583,3.3841;-.6191,2.074,2.6175;-1.8246,.8911,2.7502;-2.3758,.6482,1.9845;-1.4676,.0434,3.078;-1.6127,-.432,-4.4834;-2.4677,-.0658,-4.1666;-1.3962,-1.1554,-3.8704;-1.2851,-3.6185,2.1028;-.3807,-3.9436,2.0411;-1.4098,-3.0912,1.2812;2.8022,2.4712,-1.121;2.3091,1.7411,-1.5089;2.1304,2.9787,-.628;4.1596,.9612,.7306;3.7534,1.5375,.0487;4.1193,.0654,.3449;-.8196,2.0638,-1.1807;-.4036,1.8427,-2.0482;-.315,2.8137,-.8043;1.8893,-1.6907,3.556;.9296,-1.7179,3.7367;2.0101,-.7966,3.1773;.2943,1.2617,-3.5269;.9089,.6195,-3.1403;-.4173,.6993,-3.913;-1.5935,-1.9326,.0198;-1.4017,-2.1937,-.9041;-.8899,-1.2704,.2197; 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 4469 GEPOL Volume 2400.8072 GEPOL Surface-area 1828.9840 Calculating surface distance matrix [fuentiduenya.ccc.uam.es:478261] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Performing Cholesky decomposition & store done! 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