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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4766,-.8585,-2.0423;2.5258,-1.6047,-1.4717;.8656,-1.6269,-3.0606;.5086,-.6216,-1.0394;1.9294,.4192,-2.5397;.3323,-.3352,1.2364;-.4056,-2.9173,.8321;3.1839,.5275,1.4808;3.3948,-.3089,1.0542;-2.713,-1.2211,1.88;-2.1869,-.9082,2.7072;3.1209,1.1737,.7355;-2.1303,-1.9042,1.3543;.6028,.2064,1.9866;1.5794,.337,1.8562;-1.3679,-2.9415,.6537;-1.467,-2.9129,-.3234;2.933,2.2286,-.5869;2.126,2.7606,-.4612;2.6827,1.6026,-1.2893;-1.6712,-3.0142,-2.0747;-1.5019,-3.9393,-2.2772;-.9202,-2.5463,-2.4616;-1.3599,-.357,3.8559;-1.7024,.5562,3.987;-.5224,-.2193,3.3712;-2.0363,.3858,-1.9765;-1.2572,-.0929,-1.6578;-2.4731,-.221,-2.5846;1.3744,-2.9878,1.1814;1.7915,-2.6311,.3897;1.4932,-2.2935,1.8384;-.1334,2.358,-2.8777;-.9038,1.7984,-2.6879;.6082,1.7263,-2.8711;-2.2223,2.2662,3.9656;-1.7966,2.4898,3.1173;-3.1575,2.2001,3.7474;-3.0695,.8649,.536;-2.3527,1.4657,.8578;-2.8212,.6747,-.3919;.4268,3.5551,-.528;.424,4.5089,-.6579;.1707,3.164,-1.3997;-1.0148,2.3587,1.4513;-.5732,2.895,.758;2.5658,.3301,-3.2556;-.383,1.6328,1.6446;-2.8703,-.374,1.2923; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2117.7524237971 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 2.048e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.098 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4766,-.8585,-2.0423;2.5258,-1.6047,-1.4717;.8656,-1.6269,-3.0606;.5086,-.6216,-1.0394;1.9294,.4192,-2.5397;.3323,-.3352,1.2364;-.4056,-2.9173,.8321;3.1839,.5275,1.4808;3.3948,-.3089,1.0542;-2.713,-1.2211,1.88;-2.1869,-.9082,2.7072;3.1209,1.1737,.7355;-2.1303,-1.9042,1.3543;.6028,.2064,1.9866;1.5794,.337,1.8562;-1.3679,-2.9415,.6537;-1.467,-2.9129,-.3234;2.933,2.2286,-.5869;2.126,2.7606,-.4612;2.6827,1.6026,-1.2893;-1.6712,-3.0142,-2.0747;-1.5019,-3.9393,-2.2772;-.9202,-2.5463,-2.4616;-1.3599,-.357,3.8559;-1.7024,.5562,3.987;-.5224,-.2193,3.3712;-2.0363,.3858,-1.9765;-1.2572,-.0929,-1.6578;-2.4731,-.221,-2.5846;1.3744,-2.9878,1.1814;1.7915,-2.6311,.3897;1.4932,-2.2935,1.8384;-.1334,2.358,-2.8777;-.9038,1.7984,-2.6879;.6082,1.7263,-2.8711;-2.2223,2.2662,3.9656;-1.7966,2.4898,3.1173;-3.1575,2.2001,3.7474;-3.0695,.8649,.536;-2.3527,1.4657,.8578;-2.8212,.6747,-.3919;.4268,3.5551,-.528;.424,4.5089,-.6579;.1707,3.164,-1.3997;-1.0148,2.3587,1.4513;-.5732,2.895,.758;2.5658,.3301,-3.2556;-.383,1.6328,1.6446;-2.8703,-.374,1.2923; 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 3457 GEPOL Volume 2065.8560 GEPOL Surface-area 1520.3735 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2743258] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35648878 2117.75242380 -3586.10891257 -6252.56852379 2666.45961122 -0.11576420 -2927.44551810 1459.08902932 2.00635154 91.000035045861 91.000035045861 182.000070091722 -94.316176287433 -8.216382142557 -102.532558429990 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 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.706942 -0.409732 -0.415620 -0.420588 -0.750791 0.457071 0.466496 -0.916248 0.459330 -0.921257 0.494730 0.465485 0.508860 -0.909874 0.475126 -0.945198 0.468261 -0.938908 0.452876 0.465298 -0.885958 0.469957 0.470216 -0.928603 0.460080 0.467244 -0.877521 0.479952 0.477136 -0.882153 0.468242 0.462821 -0.927904 0.454270 0.467511 -0.902841 0.464577 0.462060 -0.941958 0.467099 0.468129 -0.896777 0.469832 0.469364 -0.939597 0.470407 0.478124 0.463890 0.500141 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2931 9.4097 9.4156 9.4206 8.7508 0.5429 0.5335 8.9162 0.5407 8.9213 0.5053 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0.9114 0.8935 0.8208 0.9092 0.1080 0.1037 0.7419 0.7380 0.6650 0.1394 0.7682 0.6421 0.1840 0.5421 0.5247 0.5186 0.2425 0.1684 0.2383 0.6169 0.1126 0.1413 0.6555 0.1483 0.6968 0.6895 0.1210 0.7649 0.7182 0.6623 0.6863 0.1539 0.6881 0.7542 0.1011 0.1303 0.7341 0.7566 0.7112 0.6905 0.1724 0.6891 0.7723 0.1127 0.6434 0.6721 0.2553 0.1618 0.7626 0.6293 0.1417 0.6595 0.6586 0 1 0 2 0 3 0 4 4 19 4 34 4 46 5 13 6 15 6 29 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 17 12 15 13 14 13 25 13 47 15 16 16 20 17 18 17 19 18 41 20 21 20 22 23 24 23 25 24 35 26 27 26 28 26 33 26 40 29 30 29 31 32 33 32 34 32 43 35 36 35 37 36 44 38 39 38 40 38 48 39 44 41 42 41 43 41 45 44 45 44 47 -0.023894300 -1468.210075583925 -13.27683 12.37380 -0.90303 11.54736 -11.58282 -0.03547 15.97874 -18.09438 -2.11564 2.30058 5.84760 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4821,-.8488,-2.0402;2.5238,-1.5988,-1.4623;.8747,-1.6248,-3.053;.5111,-.6069,-1.0407;1.9365,.4259,-2.5408;.3275,-.3398,1.2418;-.4054,-2.9201,.8301;3.1819,.5253,1.479;3.3961,-.3124,1.055;-2.7145,-1.2198,1.8808;-2.1941,-.9034,2.7102;3.1189,1.1701,.732;-2.1265,-1.9021,1.3605;.6009,.2054,1.9878;1.5776,.3329,1.8557;-1.369,-2.9408,.655;-1.4709,-2.9125,-.322;2.9331,2.2283,-.5895;2.1246,2.7581,-.4632;2.6851,1.6035,-1.2938;-1.6711,-3.0157,-2.073;-1.5058,-3.9422,-2.2756;-.9182,-2.5511,-2.458;-1.3595,-.357,3.8561;-1.7011,.5564,3.989;-.5215,-.2193,3.3726;-2.0404,.3842,-1.9754;-1.2603,-.0928,-1.6585;-2.475,-.2242,-2.5827;1.3738,-2.9895,1.1743;1.7968,-2.6338,.3848;1.4913,-2.2962,1.8322;-.1355,2.359,-2.8783;-.9026,1.7952,-2.6869;.6098,1.7316,-2.8746;-2.2218,2.267,3.9652;-1.7963,2.4908,3.1169;-3.1572,2.2029,3.7473;-3.0702,.8642,.5354;-2.3536,1.4649,.8577;-2.8228,.6755,-.3931;.4268,3.5516,-.5282;.4273,4.5053,-.6583;.1692,3.1616,-1.3999;-1.0153,2.357,1.4509;-.5731,2.8934,.7579;2.5701,.3341,-3.2599;-.3841,1.6307,1.6439;-2.8703,-.3742,1.2906; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2118.1520666601 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 2.046e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.095 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4821,-.8488,-2.0402;2.5238,-1.5988,-1.4623;.8747,-1.6248,-3.053;.5111,-.6069,-1.0407;1.9365,.4259,-2.5408;.3275,-.3398,1.2418;-.4054,-2.9201,.8301;3.1819,.5253,1.479;3.3961,-.3124,1.055;-2.7145,-1.2198,1.8808;-2.1941,-.9034,2.7102;3.1189,1.1701,.732;-2.1265,-1.9021,1.3605;.6009,.2054,1.9878;1.5776,.3329,1.8557;-1.369,-2.9408,.655;-1.4709,-2.9125,-.322;2.9331,2.2283,-.5895;2.1246,2.7581,-.4632;2.6851,1.6035,-1.2938;-1.6711,-3.0157,-2.073;-1.5058,-3.9422,-2.2756;-.9182,-2.5511,-2.458;-1.3595,-.357,3.8561;-1.7011,.5564,3.989;-.5215,-.2193,3.3726;-2.0404,.3842,-1.9754;-1.2603,-.0928,-1.6585;-2.475,-.2242,-2.5827;1.3738,-2.9895,1.1743;1.7968,-2.6338,.3848;1.4913,-2.2962,1.8322;-.1355,2.359,-2.8783;-.9026,1.7952,-2.6869;.6098,1.7316,-2.8746;-2.2218,2.267,3.9652;-1.7963,2.4908,3.1169;-3.1572,2.2029,3.7473;-3.0702,.8642,.5354;-2.3536,1.4649,.8577;-2.8228,.6755,-.3931;.4268,3.5516,-.5282;.4273,4.5053,-.6583;.1692,3.1616,-1.3999;-1.0153,2.357,1.4509;-.5731,2.8934,.7579;2.5701,.3341,-3.2599;-.3841,1.6307,1.6439;-2.8703,-.3742,1.2906; 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 3453 GEPOL Volume 2065.3325 GEPOL Surface-area 1519.9678 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2744255] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35660556 2118.15206666 -3586.50867222 -6253.41352621 2666.90485399 -0.11567282 -2927.45214459 1459.09553903 2.00634713 91.000042125519 91.000042125519 182.000084251037 -94.317013493238 -8.216546276172 -102.533559769410 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 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-0.0000 0.0000 -0.0000 -0.0000 0.9110 0.8953 0.8210 0.9097 0.1087 0.1030 0.7416 0.7380 0.6648 0.1396 0.7681 0.6421 0.1840 0.5423 0.5249 0.5184 0.2424 0.1684 0.2380 0.6168 0.1129 0.1413 0.6557 0.1482 0.6967 0.6885 0.1213 0.7648 0.7189 0.6624 0.6862 0.1537 0.6883 0.7543 0.1010 0.1306 0.7335 0.7566 0.7112 0.6909 0.1726 0.6891 0.7723 0.1127 0.6433 0.6717 0.2556 0.1618 0.7626 0.6290 0.1417 0.6594 0.6585 0 1 0 2 0 3 0 4 4 19 4 34 4 46 5 13 6 15 6 29 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 17 12 15 13 14 13 25 13 47 15 16 16 20 17 18 17 19 18 41 20 21 20 22 23 24 23 25 24 35 26 27 26 28 26 33 26 40 29 30 29 31 32 33 32 34 32 43 35 36 35 37 36 44 38 39 38 40 38 48 39 44 41 42 41 43 41 45 44 45 44 47 -0.023897070 -1468.210177817546 -13.30792 12.40804 -0.89988 11.45891 -11.51368 -0.05478 15.94108 -18.06794 -2.12686 2.31004 5.87167 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4936,-.8304,-2.0344;2.527,-1.5795,-1.4418;.8967,-1.6185,-3.0411;.5156,-.579,-1.0425;1.9502,.4391,-2.5417;.318,-.3469,1.2497;-.4058,-2.9203,.8333;3.1776,.5178,1.4747;3.3946,-.3206,1.0519;-2.7163,-1.2169,1.8845;-2.1883,-.9033,2.7099;3.1144,1.1629,.7274;-2.1337,-1.8984,1.3586;.5967,.2002,1.9916;1.5727,.3276,1.8547;-1.3705,-2.9396,.659;-1.4715,-2.9153,-.3182;2.9346,2.2266,-.5935;2.1247,2.7548,-.4677;2.6898,1.6047,-1.3021;-1.672,-3.0206,-2.068;-1.5112,-3.9483,-2.2712;-.9174,-2.5587,-2.4505;-1.3617,-.3541,3.8598;-1.7034,.5597,3.9893;-.5238,-.2187,3.3762;-2.0475,.3817,-1.9735;-1.2666,-.0942,-1.6589;-2.4803,-.2292,-2.579;1.3737,-2.9952,1.1596;1.7992,-2.6395,.3707;1.492,-2.3034,1.8184;-.1398,2.3607,-2.8801;-.904,1.7931,-2.6876;.6089,1.7377,-2.8812;-2.2208,2.2724,3.9647;-1.7949,2.4932,3.1158;-3.156,2.2091,3.7465;-3.0714,.8637,.5353;-2.3542,1.4639,.8566;-2.8247,.6729,-.3932;.4282,3.5437,-.5287;.4328,4.4974,-.6585;.1682,3.1559,-1.4009;-1.0154,2.3532,1.4503;-.5719,2.8884,.7571;2.5783,.3434,-3.2662;-.3858,1.626,1.644;-2.8759,-.3708,1.2954; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2118.7201869970 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 2.040e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.082 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4936,-.8304,-2.0344;2.527,-1.5795,-1.4418;.8967,-1.6185,-3.0411;.5156,-.579,-1.0425;1.9502,.4391,-2.5417;.318,-.3469,1.2497;-.4058,-2.9203,.8333;3.1776,.5178,1.4747;3.3946,-.3206,1.0519;-2.7163,-1.2169,1.8845;-2.1883,-.9033,2.7099;3.1144,1.1629,.7274;-2.1337,-1.8984,1.3586;.5967,.2002,1.9916;1.5727,.3276,1.8547;-1.3705,-2.9396,.659;-1.4715,-2.9153,-.3182;2.9346,2.2266,-.5935;2.1247,2.7548,-.4677;2.6898,1.6047,-1.3021;-1.672,-3.0206,-2.068;-1.5112,-3.9483,-2.2712;-.9174,-2.5587,-2.4505;-1.3617,-.3541,3.8598;-1.7034,.5597,3.9893;-.5238,-.2187,3.3762;-2.0475,.3817,-1.9735;-1.2666,-.0942,-1.6589;-2.4803,-.2292,-2.579;1.3737,-2.9952,1.1596;1.7992,-2.6395,.3707;1.492,-2.3034,1.8184;-.1398,2.3607,-2.8801;-.904,1.7931,-2.6876;.6089,1.7377,-2.8812;-2.2208,2.2724,3.9647;-1.7949,2.4932,3.1158;-3.156,2.2091,3.7465;-3.0714,.8637,.5353;-2.3542,1.4639,.8566;-2.8247,.6729,-.3932;.4282,3.5437,-.5287;.4328,4.4974,-.6585;.1682,3.1559,-1.4009;-1.0154,2.3532,1.4503;-.5719,2.8884,.7571;2.5783,.3434,-3.2662;-.3858,1.626,1.644;-2.8759,-.3708,1.2954; 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 3455 GEPOL Volume 2064.7922 GEPOL Surface-area 1519.1513 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2745324] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35668565 2118.72018700 -3587.07687265 -6254.58649110 2667.50961845 -0.11582536 -2927.45873442 1459.10204877 2.00634269 91.000051345264 91.000051345264 182.000102690528 -94.317917778485 -8.216742397955 -102.534660176440 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 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.702840 -0.409175 -0.413539 -0.422172 -0.749908 0.457486 0.466548 -0.916353 0.459211 -0.921103 0.494688 0.465346 0.508760 -0.909991 0.475408 -0.945872 0.468032 -0.940992 0.452403 0.466501 -0.884599 0.470408 0.469884 -0.928653 0.459955 0.467404 -0.877193 0.479790 0.477033 -0.882815 0.468636 0.462934 -0.926547 0.454369 0.467995 -0.902972 0.464497 0.461948 -0.942537 0.467193 0.468454 -0.896689 0.469854 0.469570 -0.939706 0.470567 0.478805 0.463958 0.500338 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2972 9.4092 9.4135 9.4222 8.7499 0.5425 0.5335 8.9164 0.5408 8.9211 0.5053 0.5347 0.4912 8.9100 0.5246 8.9459 0.5320 8.9410 0.5476 0.5335 8.8846 0.5296 0.5301 8.9287 0.5400 0.5326 8.8772 0.5202 0.5230 8.8828 0.5314 0.5371 8.9265 0.5456 0.5320 8.9030 0.5355 0.5381 8.9425 0.5328 0.5315 8.8967 0.5301 0.5304 8.9397 0.5294 0.5212 0.5360 0.4997 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7028 -0.4092 -0.4135 -0.4222 -0.7499 0.4575 0.4665 -0.9164 0.4592 -0.9211 0.4947 0.4653 0.5088 -0.9100 0.4754 -0.9459 0.4680 -0.9410 0.4524 0.4665 -0.8846 0.4704 0.4699 -0.9287 0.4600 0.4674 -0.8772 0.4798 0.4770 -0.8828 0.4686 0.4629 -0.9265 0.4544 0.4680 -0.9030 0.4645 0.4619 -0.9425 0.4672 0.4685 -0.8967 0.4699 0.4696 -0.9397 0.4706 0.4788 0.4640 0.5003 3.6552 0.9954 0.9926 0.9837 1.9074 0.7943 0.8083 1.6353 0.7778 1.6510 0.7854 0.8115 0.7661 1.6805 0.8035 1.6117 0.8074 1.6075 0.8180 0.8009 1.6679 0.7635 0.7864 1.6414 0.8157 0.8000 1.7150 0.7809 0.7605 1.6676 0.7842 0.7800 1.6254 0.8103 0.7986 1.6442 0.8035 0.7711 1.6238 0.8087 0.8033 1.6939 0.7640 0.8054 1.6481 0.8047 0.7522 0.8056 0.7766 3.6552 0.9954 0.9926 0.9837 1.9074 0.7943 0.8083 1.6353 0.7778 1.6510 0.7854 0.8115 0.7661 1.6805 0.8035 1.6117 0.8074 1.6075 0.8180 0.8009 1.6679 0.7635 0.7864 1.6414 0.8157 0.8000 1.7150 0.7809 0.7605 1.6676 0.7842 0.7800 1.6254 0.8103 0.7986 1.6442 0.8035 0.7711 1.6238 0.8087 0.8033 1.6939 0.7640 0.8054 1.6481 0.8047 0.7522 0.8056 0.7766 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9091 0.8995 0.8208 0.9097 0.1108 0.1018 0.7414 0.7380 0.6645 0.1400 0.7678 0.6420 0.1837 0.5420 0.5258 0.5177 0.2427 0.1686 0.2373 0.6168 0.1132 0.1414 0.6558 0.1483 0.6966 0.6861 0.1218 0.7645 0.7211 0.6627 0.6857 0.1536 0.6888 0.7544 0.1005 0.1313 0.7323 0.7566 0.7114 0.6915 0.1729 0.6891 0.7724 0.1129 0.6431 0.6709 0.2560 0.1620 0.7626 0.6286 0.1418 0.6592 0.6584 0 1 0 2 0 3 0 4 4 19 4 34 4 46 5 13 6 15 6 29 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 17 12 15 13 14 13 25 13 47 15 16 16 20 17 18 17 19 18 41 20 21 20 22 23 24 23 25 24 35 26 27 26 28 26 33 26 40 29 30 29 31 32 33 32 34 32 43 35 36 35 37 36 44 38 39 38 40 38 48 39 44 41 42 41 43 41 45 44 45 44 47 -0.023905066 -1468.210266486376 -13.40990 12.48792 -0.92198 11.26884 -11.36622 -0.09738 15.84026 -18.01582 -2.17556 2.36486 6.01101 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5148,-.7977,-2.0217;2.5379,-1.5346,-1.394;.9427,-1.6083,-3.0215;.5195,-.5275,-1.0488;1.9752,.4621,-2.5437;.299,-.3632,1.2655;-.4048,-2.9214,.8284;3.1684,.5036,1.4644;3.3907,-.3352,1.0446;-2.7206,-1.2113,1.8902;-2.1962,-.8955,2.7169;3.1077,1.1484,.7165;-2.1343,-1.8922,1.3699;.5893,.19,1.9982;1.5644,.3127,1.8515;-1.3723,-2.9362,.6654;-1.4813,-2.9163,-.3111;2.9386,2.2246,-.5993;2.1249,2.7474,-.4732;2.7008,1.6086,-1.317;-1.6727,-3.0271,-2.0598;-1.522,-3.957,-2.2619;-.9106,-2.5732,-2.4354;-1.3661,-.3494,3.8666;-1.7047,.5657,3.9947;-.527,-.2178,3.384;-2.0617,.3763,-1.9716;-1.2772,-.0958,-1.6606;-2.493,-.2405,-2.5725;1.3731,-3.0063,1.1304;1.801,-2.6501,.3424;1.4969,-2.3185,1.7922;-.1499,2.3629,-2.8848;-.9084,1.7883,-2.6906;.605,1.7481,-2.8953;-2.2178,2.2821,3.9639;-1.7912,2.4974,3.1138;-3.1533,2.2219,3.7457;-3.0757,.8623,.5347;-2.3577,1.4621,.8551;-2.8303,.6696,-.3943;.4307,3.5284,-.5303;.4437,4.4824,-.6584;.1664,3.1457,-1.4039;-1.0163,2.3458,1.4485;-.5696,2.8783,.755;2.5939,.3588,-3.2761;-.3896,1.6169,1.6451;-2.8772,-.3668,1.2965; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2119.6606471905 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 2.036e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.067 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5148,-.7977,-2.0217;2.5379,-1.5346,-1.394;.9427,-1.6083,-3.0215;.5195,-.5275,-1.0488;1.9752,.4621,-2.5437;.299,-.3632,1.2655;-.4048,-2.9214,.8284;3.1684,.5036,1.4644;3.3907,-.3352,1.0446;-2.7206,-1.2113,1.8902;-2.1962,-.8955,2.7169;3.1077,1.1484,.7165;-2.1343,-1.8922,1.3699;.5893,.19,1.9982;1.5644,.3127,1.8515;-1.3723,-2.9362,.6654;-1.4813,-2.9163,-.3111;2.9386,2.2246,-.5993;2.1249,2.7474,-.4732;2.7008,1.6086,-1.317;-1.6727,-3.0271,-2.0598;-1.522,-3.957,-2.2619;-.9106,-2.5732,-2.4354;-1.3661,-.3494,3.8666;-1.7047,.5657,3.9947;-.527,-.2178,3.384;-2.0617,.3763,-1.9716;-1.2772,-.0958,-1.6606;-2.493,-.2405,-2.5725;1.3731,-3.0063,1.1304;1.801,-2.6501,.3424;1.4969,-2.3185,1.7922;-.1499,2.3629,-2.8848;-.9084,1.7883,-2.6906;.605,1.7481,-2.8953;-2.2178,2.2821,3.9639;-1.7912,2.4974,3.1138;-3.1533,2.2219,3.7457;-3.0757,.8623,.5347;-2.3577,1.4621,.8551;-2.8303,.6696,-.3943;.4307,3.5284,-.5303;.4437,4.4824,-.6584;.1664,3.1457,-1.4039;-1.0163,2.3458,1.4485;-.5696,2.8783,.755;2.5939,.3588,-3.2761;-.3896,1.6169,1.6451;-2.8772,-.3668,1.2965; 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 3455 GEPOL Volume 2063.1026 GEPOL Surface-area 1517.1015 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2746582] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35669062 2119.66064719 -3588.01733782 -6256.54873458 2668.53139676 -0.11590545 -2927.45925353 1459.10256291 2.00634234 91.000111038557 91.000111038557 182.000222077114 -94.318026435478 -8.216908879564 -102.534935315042 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 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.701635 -0.410141 -0.411890 -0.423827 -0.749571 0.457979 0.466569 -0.916488 0.458770 -0.920897 0.494653 0.465241 0.508701 -0.910214 0.475798 -0.946591 0.467698 -0.943246 0.451895 0.467600 -0.882796 0.470891 0.469552 -0.928655 0.459843 0.467469 -0.877071 0.479598 0.476924 -0.883729 0.469226 0.463107 -0.924861 0.454525 0.468321 -0.903159 0.464385 0.461808 -0.942844 0.467382 0.468759 -0.896527 0.469918 0.469770 -0.939781 0.470773 0.479158 0.463954 0.500387 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2984 9.4101 9.4119 9.4238 8.7496 0.5420 0.5334 8.9165 0.5412 8.9209 0.5053 0.5348 0.4913 8.9102 0.5242 8.9466 0.5323 8.9432 0.5481 0.5324 8.8828 0.5291 0.5304 8.9287 0.5402 0.5325 8.8771 0.5204 0.5231 8.8837 0.5308 0.5369 8.9249 0.5455 0.5317 8.9032 0.5356 0.5382 8.9428 0.5326 0.5312 8.8965 0.5301 0.5302 8.9398 0.5292 0.5208 0.5360 0.4996 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7016 -0.4101 -0.4119 -0.4238 -0.7496 0.4580 0.4666 -0.9165 0.4588 -0.9209 0.4947 0.4652 0.5087 -0.9102 0.4758 -0.9466 0.4677 -0.9432 0.4519 0.4676 -0.8828 0.4709 0.4696 -0.9287 0.4598 0.4675 -0.8771 0.4796 0.4769 -0.8837 0.4692 0.4631 -0.9249 0.4545 0.4683 -0.9032 0.4644 0.4618 -0.9428 0.4674 0.4688 -0.8965 0.4699 0.4698 -0.9398 0.4708 0.4792 0.4640 0.5004 3.6570 0.9946 0.9939 0.9811 1.9076 0.7936 0.8082 1.6350 0.7789 1.6513 0.7856 0.8117 0.7663 1.6803 0.8032 1.6108 0.8075 1.6054 0.8185 0.8004 1.6699 0.7631 0.7852 1.6414 0.8158 0.8000 1.7150 0.7809 0.7607 1.6671 0.7845 0.7796 1.6275 0.8101 0.7978 1.6438 0.8037 0.7712 1.6236 0.8085 0.8032 1.6945 0.7639 0.8052 1.6482 0.8045 0.7521 0.8056 0.7763 3.6570 0.9946 0.9939 0.9811 1.9076 0.7936 0.8082 1.6350 0.7789 1.6513 0.7856 0.8117 0.7663 1.6803 0.8032 1.6108 0.8075 1.6054 0.8185 0.8004 1.6699 0.7631 0.7852 1.6414 0.8158 0.8000 1.7150 0.7809 0.7607 1.6671 0.7845 0.7796 1.6275 0.8101 0.7978 1.6438 0.8037 0.7712 1.6236 0.8085 0.8032 1.6945 0.7639 0.8052 1.6482 0.8045 0.7521 0.8056 0.7763 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9033 0.9059 0.8210 0.9086 0.1143 0.7411 0.7382 0.6639 0.1406 0.7672 0.6418 0.1834 0.5422 0.5274 0.5162 0.2427 0.1688 0.2360 0.6166 0.1138 0.1414 0.6563 0.1482 0.6963 0.6821 0.1226 0.7640 0.7247 0.6631 0.6853 0.1532 0.6893 0.7545 0.1325 0.7300 0.7567 0.7118 0.6929 0.1732 0.6889 0.7726 0.1133 0.6428 0.6696 0.2573 0.1621 0.7625 0.6280 0.1420 0.6588 0.6584 0 1 0 2 0 3 0 4 4 19 4 46 5 13 6 15 6 29 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 17 12 15 13 14 13 25 13 47 15 16 16 20 17 18 17 19 18 41 20 21 20 22 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 32 33 32 34 32 43 35 36 35 37 36 44 38 39 38 40 38 48 39 44 41 42 41 43 41 45 44 45 44 47 -0.023920047 -1468.210292921812 -13.60696 12.64423 -0.96273 10.90054 -11.08691 -0.18637 15.65780 -17.89815 -2.24035 2.44556 6.21612 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5095,-.8072,-2.0241;2.5368,-1.5428,-1.4009;.9344,-1.6118,-3.0282;.5158,-.5424,-1.0499;1.9702,.4556,-2.5424;.3031,-.3626,1.2625;-.4042,-2.9198,.8278;3.1693,.5062,1.4655;3.3891,-.3314,1.0436;-2.7199,-1.2128,1.8895;-2.197,-.8963,2.7171;3.1092,1.1521,.7189;-2.1326,-1.8932,1.3692;.5907,.1902,1.9969;1.5659,.3137,1.8516;-1.3707,-2.9356,.6633;-1.4787,-2.9138,-.3131;2.9398,2.2268,-.5963;2.1265,2.7499,-.4701;2.7004,1.6092,-1.3119;-1.6719,-3.0238,-2.0621;-1.5184,-3.9529,-2.263;-.9103,-2.5687,-2.4389;-1.3666,-.3495,3.8665;-1.705,.5654,3.9952;-.5272,-.2173,3.3838;-2.0589,.3769,-1.9731;-1.2737,-.0946,-1.6614;-2.4923,-.239,-2.5739;1.374,-3.0038,1.1349;1.7986,-2.6457,.3466;1.4989,-2.3165,1.7975;-.1488,2.3619,-2.8852;-.9093,1.79,-2.6922;.6036,1.7445,-2.8929;-2.2176,2.2813,3.9642;-1.7913,2.4971,3.1141;-3.1531,2.2206,3.7465;-3.0751,.8623,.5352;-2.357,1.4622,.8556;-2.8294,.6698,-.3936;.4304,3.5312,-.5305;.4404,4.4852,-.6578;.1666,3.1476,-1.4038;-1.0159,2.3468,1.4489;-.5697,2.8794,.7553;2.5909,.3544,-3.2721;-.3889,1.6177,1.6449;-2.8779,-.368,1.2963; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2119.3509097777 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 2.040e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.097 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5095,-.8072,-2.0241;2.5368,-1.5428,-1.4009;.9344,-1.6118,-3.0282;.5158,-.5424,-1.0499;1.9702,.4556,-2.5424;.3031,-.3626,1.2625;-.4042,-2.9198,.8278;3.1693,.5062,1.4655;3.3891,-.3314,1.0436;-2.7199,-1.2128,1.8895;-2.197,-.8963,2.7171;3.1092,1.1521,.7189;-2.1326,-1.8932,1.3692;.5907,.1902,1.9969;1.5659,.3137,1.8516;-1.3707,-2.9356,.6633;-1.4787,-2.9138,-.3131;2.9398,2.2268,-.5963;2.1265,2.7499,-.4701;2.7004,1.6092,-1.3119;-1.6719,-3.0238,-2.0621;-1.5184,-3.9529,-2.263;-.9103,-2.5687,-2.4389;-1.3666,-.3495,3.8665;-1.705,.5654,3.9952;-.5272,-.2173,3.3838;-2.0589,.3769,-1.9731;-1.2737,-.0946,-1.6614;-2.4923,-.239,-2.5739;1.374,-3.0038,1.1349;1.7986,-2.6457,.3466;1.4989,-2.3165,1.7975;-.1488,2.3619,-2.8852;-.9093,1.79,-2.6922;.6036,1.7445,-2.8929;-2.2176,2.2813,3.9642;-1.7913,2.4971,3.1141;-3.1531,2.2206,3.7465;-3.0751,.8623,.5352;-2.357,1.4622,.8556;-2.8294,.6698,-.3936;.4304,3.5312,-.5305;.4404,4.4852,-.6578;.1666,3.1476,-1.4038;-1.0159,2.3468,1.4489;-.5697,2.8794,.7553;2.5909,.3544,-3.2721;-.3889,1.6177,1.6449;-2.8779,-.368,1.2963; 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 3456 GEPOL Volume 2063.6309 GEPOL Surface-area 1517.5627 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2747865] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35672562 2119.35090978 -3587.70763540 -6255.89722721 2668.18959181 -0.11580658 -2927.45570832 1459.09898270 2.00634484 91.000095152065 91.000095152065 182.000190304130 -94.317587602674 -8.216781185842 -102.534368788515 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 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.702567 -0.410341 -0.412121 -0.422997 -0.750263 0.457885 0.466533 -0.916559 0.458836 -0.920961 0.494671 0.465198 0.508732 -0.910191 0.475727 -0.946460 0.467752 -0.942729 0.451981 0.467424 -0.882979 0.470792 0.469491 -0.928625 0.459843 0.467475 -0.877205 0.479595 0.476886 -0.883771 0.469183 0.463096 -0.925077 0.454444 0.468265 -0.903123 0.464392 0.461812 -0.942734 0.467387 0.468722 -0.896523 0.469925 0.469734 -0.939725 0.470739 0.478920 0.463966 0.500409 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2974 9.4103 9.4121 9.4230 8.7503 0.5421 0.5335 8.9166 0.5412 8.9210 0.5053 0.5348 0.4913 8.9102 0.5243 8.9465 0.5322 8.9427 0.5480 0.5326 8.8830 0.5292 0.5305 8.9286 0.5402 0.5325 8.8772 0.5204 0.5231 8.8838 0.5308 0.5369 8.9251 0.5456 0.5317 8.9031 0.5356 0.5382 8.9427 0.5326 0.5313 8.8965 0.5301 0.5303 8.9397 0.5293 0.5211 0.5360 0.4996 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7026 -0.4103 -0.4121 -0.4230 -0.7503 0.4579 0.4665 -0.9166 0.4588 -0.9210 0.4947 0.4652 0.5087 -0.9102 0.4757 -0.9465 0.4678 -0.9427 0.4520 0.4674 -0.8830 0.4708 0.4695 -0.9286 0.4598 0.4675 -0.8772 0.4796 0.4769 -0.8838 0.4692 0.4631 -0.9251 0.4544 0.4683 -0.9031 0.4644 0.4618 -0.9427 0.4674 0.4687 -0.8965 0.4699 0.4697 -0.9397 0.4707 0.4789 0.4640 0.5004 3.6558 0.9944 0.9940 0.9824 1.9065 0.7937 0.8083 1.6349 0.7787 1.6513 0.7855 0.8118 0.7662 1.6803 0.8032 1.6109 0.8075 1.6060 0.8184 0.8005 1.6697 0.7632 0.7855 1.6415 0.8158 0.8000 1.7148 0.7810 0.7607 1.6670 0.7845 0.7796 1.6272 0.8102 0.7979 1.6439 0.8037 0.7712 1.6237 0.8085 0.8032 1.6944 0.7639 0.8052 1.6483 0.8045 0.7523 0.8056 0.7763 3.6558 0.9944 0.9940 0.9824 1.9065 0.7937 0.8083 1.6349 0.7787 1.6513 0.7855 0.8118 0.7662 1.6803 0.8032 1.6109 0.8075 1.6060 0.8184 0.8005 1.6697 0.7632 0.7855 1.6415 0.8158 0.8000 1.7148 0.7810 0.7607 1.6670 0.7845 0.7796 1.6272 0.8102 0.7979 1.6439 0.8037 0.7712 1.6237 0.8085 0.8032 1.6944 0.7639 0.8052 1.6483 0.8045 0.7523 0.8056 0.7763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9033 0.9050 0.8216 0.9080 0.1136 0.7413 0.7383 0.6641 0.1405 0.7673 0.6418 0.1834 0.5422 0.5273 0.5163 0.2426 0.1690 0.2360 0.6167 0.1136 0.1414 0.6563 0.1482 0.6965 0.6830 0.1224 0.7641 0.7241 0.6631 0.6854 0.1533 0.6890 0.7545 0.1323 0.7301 0.7568 0.7118 0.6929 0.1730 0.6889 0.7725 0.1132 0.6428 0.6699 0.2572 0.1621 0.7625 0.6283 0.1419 0.6589 0.6584 0 1 0 2 0 3 0 4 4 19 4 46 5 13 6 15 6 29 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 17 12 15 13 14 13 25 13 47 15 16 16 20 17 18 17 19 18 41 20 21 20 22 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 32 33 32 34 32 43 35 36 35 37 36 44 38 39 38 40 38 48 39 44 41 42 41 43 41 45 44 45 44 47 -0.023915595 -1468.210337252963 -13.56716 12.60460 -0.96256 10.99654 -11.16007 -0.16352 15.70489 -17.92292 -2.21803 2.42341 6.15982 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5111,-.8063,-2.0203;2.5373,-1.5318,-1.3788;.9477,-1.6174,-3.0264;.5075,-.5377,-1.0587;1.9757,.4554,-2.5435;.2985,-.3733,1.2683;-.4019,-2.9163,.8236;3.1649,.5035,1.4615;3.3862,-.3323,1.0391;-2.7203,-1.2124,1.8921;-2.1989,-.8952,2.7205;3.1075,1.1499,.716;-2.1323,-1.8914,1.3716;.5888,.184,1.999;1.5633,.3064,1.8487;-1.3681,-2.9319,.6626;-1.4788,-2.9103,-.3134;2.9442,2.2303,-.5934;2.1286,2.7497,-.467;2.7078,1.6154,-1.313;-1.6693,-3.0182,-2.0627;-1.5213,-3.9478,-2.2624;-.9015,-2.5691,-2.4367;-1.3709,-.3467,3.8714;-1.7074,.5689,3.9987;-.5304,-.2163,3.3893;-2.0635,.3746,-1.9751;-1.2739,-.0924,-1.6651;-2.4991,-.2428,-2.5733;1.3757,-3.0043,1.1255;1.7991,-2.6438,.3383;1.5061,-2.3207,1.7914;-.1542,2.3616,-2.8887;-.9127,1.7875,-2.6962;.5998,1.7465,-2.8997;-2.2151,2.2862,3.965;-1.7885,2.4986,3.1142;-3.151,2.2268,3.7479;-3.0765,.8614,.5367;-2.3573,1.4612,.8556;-2.8314,.6676,-.3922;.4302,3.5275,-.5313;.4427,4.4818,-.6562;.1644,3.1462,-1.405;-1.0155,2.3437,1.4491;-.5684,2.8753,.7554;2.5946,.3512,-3.2724;-.3898,1.6133,1.6453;-2.8806,-.3672,1.2986; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2119.4063032958 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 2.053e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.079 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5111,-.8063,-2.0203;2.5373,-1.5318,-1.3788;.9477,-1.6174,-3.0264;.5075,-.5377,-1.0587;1.9757,.4554,-2.5435;.2985,-.3733,1.2683;-.4019,-2.9163,.8236;3.1649,.5035,1.4615;3.3862,-.3323,1.0391;-2.7203,-1.2124,1.8921;-2.1989,-.8952,2.7205;3.1075,1.1499,.716;-2.1323,-1.8914,1.3716;.5888,.184,1.999;1.5633,.3064,1.8487;-1.3681,-2.9319,.6626;-1.4788,-2.9103,-.3134;2.9442,2.2303,-.5934;2.1286,2.7497,-.467;2.7078,1.6154,-1.313;-1.6693,-3.0182,-2.0627;-1.5213,-3.9478,-2.2624;-.9015,-2.5691,-2.4367;-1.3709,-.3467,3.8714;-1.7074,.5689,3.9987;-.5304,-.2163,3.3893;-2.0635,.3746,-1.9751;-1.2739,-.0924,-1.6651;-2.4991,-.2428,-2.5733;1.3757,-3.0043,1.1255;1.7991,-2.6438,.3383;1.5061,-2.3207,1.7914;-.1542,2.3616,-2.8887;-.9127,1.7875,-2.6962;.5998,1.7465,-2.8997;-2.2151,2.2862,3.965;-1.7885,2.4986,3.1142;-3.151,2.2268,3.7479;-3.0765,.8614,.5367;-2.3573,1.4612,.8556;-2.8314,.6676,-.3922;.4302,3.5275,-.5313;.4427,4.4818,-.6562;.1644,3.1462,-1.405;-1.0155,2.3437,1.4491;-.5684,2.8753,.7554;2.5946,.3512,-3.2724;-.3898,1.6133,1.6453;-2.8806,-.3672,1.2986; 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 3461 GEPOL Volume 2063.0621 GEPOL Surface-area 1516.3568 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2748827] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35674224 2119.40630330 -3587.76304554 -6256.01967968 2668.25663414 -0.11548243 -2927.44781391 1459.09107167 2.00635030 91.000103948220 91.000103948220 182.000207896439 -94.316651994987 -8.216607631979 -102.533259626966 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 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.705008 -0.411615 -0.412435 -0.421730 -0.751365 0.457686 0.466681 -0.916554 0.458537 -0.921040 0.494738 0.465333 0.508798 -0.910267 0.475832 -0.946638 0.467621 -0.941873 0.452189 0.466712 -0.883001 0.470759 0.469598 -0.928466 0.459918 0.467336 -0.878057 0.479706 0.476794 -0.884423 0.469275 0.463009 -0.924382 0.454462 0.467705 -0.903218 0.464404 0.461807 -0.942472 0.467474 0.468603 -0.896252 0.470023 0.469637 -0.939556 0.470795 0.478440 0.463928 0.500540 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2950 9.4116 9.4124 9.4217 8.7514 0.5423 0.5333 8.9166 0.5415 8.9210 0.5053 0.5347 0.4912 8.9103 0.5242 8.9466 0.5324 8.9419 0.5478 0.5333 8.8830 0.5292 0.5304 8.9285 0.5401 0.5327 8.8781 0.5203 0.5232 8.8844 0.5307 0.5370 8.9244 0.5455 0.5323 8.9032 0.5356 0.5382 8.9425 0.5325 0.5314 8.8963 0.5300 0.5304 8.9396 0.5292 0.5216 0.5361 0.4995 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7050 -0.4116 -0.4124 -0.4217 -0.7514 0.4577 0.4667 -0.9166 0.4585 -0.9210 0.4947 0.4653 0.5088 -0.9103 0.4758 -0.9466 0.4676 -0.9419 0.4522 0.4667 -0.8830 0.4708 0.4696 -0.9285 0.4599 0.4673 -0.8781 0.4797 0.4768 -0.8844 0.4693 0.4630 -0.9244 0.4545 0.4677 -0.9032 0.4644 0.4618 -0.9425 0.4675 0.4686 -0.8963 0.4700 0.4696 -0.9396 0.4708 0.4784 0.4639 0.5005 3.6523 0.9934 0.9939 0.9844 1.9047 0.7937 0.8082 1.6349 0.7793 1.6514 0.7854 0.8117 0.7662 1.6799 0.8031 1.6107 0.8077 1.6070 0.8181 0.8011 1.6698 0.7632 0.7853 1.6416 0.8158 0.8000 1.7135 0.7812 0.7609 1.6663 0.7850 0.7797 1.6277 0.8102 0.7983 1.6438 0.8037 0.7712 1.6241 0.8084 0.8033 1.6948 0.7638 0.8053 1.6486 0.8045 0.7527 0.8057 0.7760 3.6523 0.9934 0.9939 0.9844 1.9047 0.7937 0.8082 1.6349 0.7793 1.6514 0.7854 0.8117 0.7662 1.6799 0.8031 1.6107 0.8077 1.6070 0.8181 0.8011 1.6698 0.7632 0.7853 1.6416 0.8158 0.8000 1.7135 0.7812 0.7609 1.6663 0.7850 0.7797 1.6277 0.8102 0.7983 1.6438 0.8037 0.7712 1.6241 0.8084 0.8033 1.6948 0.7638 0.8053 1.6486 0.8045 0.7527 0.8057 0.7760 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8991 0.9047 0.8232 0.9075 0.1130 0.7418 0.7388 0.6640 0.1405 0.7672 0.6417 0.1836 0.5423 0.5278 0.5157 0.2425 0.1692 0.2354 0.6164 0.1132 0.1413 0.6565 0.1481 0.6965 0.6841 0.1221 0.7641 0.7240 0.6630 0.6858 0.1533 0.6879 0.7544 0.1323 0.7287 0.7570 0.7119 0.6942 0.1724 0.6888 0.7725 0.1134 0.6426 0.6700 0.2576 0.1622 0.7624 0.6290 0.1419 0.6588 0.6585 0 1 0 2 0 3 0 4 4 19 4 46 5 13 6 15 6 29 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 17 12 15 13 14 13 25 13 47 15 16 16 20 17 18 17 19 18 41 20 21 20 22 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 32 33 32 34 32 43 35 36 35 37 36 44 38 39 38 40 38 48 39 44 41 42 41 43 41 45 44 45 44 47 -0.023915939 -1468.210341860322 -13.58219 12.61709 -0.96510 10.96064 -11.13497 -0.17433 15.66198 -17.88259 -2.22061 2.42753 6.17029 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5104,-.8072,-2.0188;2.5337,-1.5336,-1.373;.9522,-1.6193,-3.0266;.503,-.5386,-1.0619;1.9776,.454,-2.5412;.297,-.3767,1.2706;-.4002,-2.915,.8227;3.1629,.502,1.4606;3.3839,-.3326,1.0351;-2.7201,-1.2117,1.8926;-2.2005,-.8945,2.722;3.106,1.1515,.7174;-2.1312,-1.8906,1.3734;.5875,.1814,2.0003;1.5615,.3064,1.8479;-1.3667,-2.9301,.6621;-1.4779,-2.9073,-.3138;2.9461,2.2321,-.5929;2.1299,2.7509,-.4676;2.7107,1.6165,-1.3116;-1.6672,-3.0153,-2.0636;-1.5209,-3.9455,-2.2631;-.8986,-2.5681,-2.4374;-1.373,-.3458,3.8734;-1.7084,.5704,4;-.5321,-.2169,3.3921;-2.0646,.3744,-1.9758;-1.2743,-.092,-1.6671;-2.5012,-.2433,-2.5726;1.3786,-3.0047,1.122;1.7996,-2.6406,.3349;1.5105,-2.3239,1.7903;-.1555,2.3617,-2.8906;-.9146,1.7882,-2.6986;.598,1.7462,-2.9015;-2.2138,2.2884,3.9655;-1.7874,2.4993,3.1141;-3.1499,2.2302,3.749;-3.0774,.8607,.5371;-2.3583,1.4605,.8563;-2.8321,.6671,-.3917;.43,3.5259,-.5316;.4419,4.4804,-.6552;.1643,3.1456,-1.4055;-1.0155,2.3416,1.4489;-.5681,2.873,.7552;2.5955,.3486,-3.2715;-.3904,1.6108,1.6452;-2.8779,-.3665,1.2982; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2119.4996650092 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 2.054e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.085 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5104,-.8072,-2.0188;2.5337,-1.5336,-1.373;.9522,-1.6193,-3.0266;.503,-.5386,-1.0619;1.9776,.454,-2.5412;.297,-.3767,1.2706;-.4002,-2.915,.8227;3.1629,.502,1.4606;3.3839,-.3326,1.0351;-2.7201,-1.2117,1.8926;-2.2005,-.8945,2.722;3.106,1.1515,.7174;-2.1312,-1.8906,1.3734;.5875,.1814,2.0003;1.5615,.3064,1.8479;-1.3667,-2.9301,.6621;-1.4779,-2.9073,-.3138;2.9461,2.2321,-.5929;2.1299,2.7509,-.4676;2.7107,1.6165,-1.3116;-1.6672,-3.0153,-2.0636;-1.5209,-3.9455,-2.2631;-.8986,-2.5681,-2.4374;-1.373,-.3458,3.8734;-1.7084,.5704,4;-.5321,-.2169,3.3921;-2.0646,.3744,-1.9758;-1.2743,-.092,-1.6671;-2.5012,-.2433,-2.5726;1.3786,-3.0047,1.122;1.7996,-2.6406,.3349;1.5105,-2.3239,1.7903;-.1555,2.3617,-2.8906;-.9146,1.7882,-2.6986;.598,1.7462,-2.9015;-2.2138,2.2884,3.9655;-1.7874,2.4993,3.1141;-3.1499,2.2302,3.749;-3.0774,.8607,.5371;-2.3583,1.4605,.8563;-2.8321,.6671,-.3917;.43,3.5259,-.5316;.4419,4.4804,-.6552;.1643,3.1456,-1.4055;-1.0155,2.3416,1.4489;-.5681,2.873,.7552;2.5955,.3486,-3.2715;-.3904,1.6108,1.6452;-2.8779,-.3665,1.2982; 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 3462 GEPOL Volume 2062.7675 GEPOL Surface-area 1515.9409 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2750122] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35680588 2119.49966501 -3587.85647089 -6256.20345476 2668.34698388 -0.11539768 -2927.44824136 1459.09143548 2.00635010 91.000105889690 91.000105889690 182.000211779380 -94.316524025104 -8.216591370577 -102.533115395680 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 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47.0394 47.1664 47.3903 47.7633 47.8281 47.8860 47.9296 48.0391 48.0834 48.1425 48.2339 48.2713 48.2877 48.2949 48.3558 48.4110 48.4265 48.4433 48.4850 48.4979 48.5358 48.5543 48.5797 48.6834 48.7196 48.8038 48.8283 48.9252 48.9524 49.0307 49.0426 49.1245 49.2130 49.2503 49.3913 49.5735 49.7594 50.0084 50.0710 50.2063 50.4617 50.6432 50.9662 51.4473 52.0134 52.1719 52.4388 52.6445 52.9421 53.2256 53.2671 53.5451 53.8461 54.1210 54.2590 54.3229 54.9404 55.4709 55.8664 55.9180 56.6817 57.1926 63.8794 65.4986 65.9681 66.1377 66.8538 67.4502 67.5593 67.7514 67.9371 68.4616 68.9382 69.2799 69.5222 69.9730 70.5892 71.1948 71.9170 72.2581 72.8668 72.9125 73.1886 73.4950 73.5534 74.1232 74.3417 74.5335 74.6787 75.0297 75.0989 75.4948 75.7411 75.9723 76.6970 78.9382 79.2723 84.8568 87.8075 88.9813 89.3062 270.6290 688.3754 688.5454 688.6495 690.3923 690.9686 691.1703 693.5336 693.9973 694.5824 695.4404 695.9228 696.2416 696.6235 697.1925 699.0533 890.2254 890.9149 899.3375 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.704954 -0.411701 -0.412354 -0.421416 -0.751341 0.457626 0.466715 -0.916577 0.458567 -0.921003 0.494723 0.465325 0.508789 -0.910276 0.475832 -0.946654 0.467607 -0.941774 0.452225 0.466614 -0.883002 0.470762 0.469600 -0.928415 0.459936 0.467299 -0.878207 0.479655 0.476709 -0.884724 0.469273 0.462962 -0.924247 0.454492 0.467664 -0.903217 0.464402 0.461789 -0.942361 0.467534 0.468615 -0.896192 0.470062 0.469649 -0.939550 0.470812 0.478387 0.463920 0.500514 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2950 9.4117 9.4124 9.4214 8.7513 0.5424 0.5333 8.9166 0.5414 8.9210 0.5053 0.5347 0.4912 8.9103 0.5242 8.9467 0.5324 8.9418 0.5478 0.5334 8.8830 0.5292 0.5304 8.9284 0.5401 0.5327 8.8782 0.5203 0.5233 8.8847 0.5307 0.5370 8.9242 0.5455 0.5323 8.9032 0.5356 0.5382 8.9424 0.5325 0.5314 8.8962 0.5299 0.5304 8.9396 0.5292 0.5216 0.5361 0.4995 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7050 -0.4117 -0.4124 -0.4214 -0.7513 0.4576 0.4667 -0.9166 0.4586 -0.9210 0.4947 0.4653 0.5088 -0.9103 0.4758 -0.9467 0.4676 -0.9418 0.4522 0.4666 -0.8830 0.4708 0.4696 -0.9284 0.4599 0.4673 -0.8782 0.4797 0.4767 -0.8847 0.4693 0.4630 -0.9242 0.4545 0.4677 -0.9032 0.4644 0.4618 -0.9424 0.4675 0.4686 -0.8962 0.4701 0.4696 -0.9396 0.4708 0.4784 0.4639 0.5005 3.6523 0.9935 0.9939 0.9849 1.9045 0.7937 0.8082 1.6349 0.7793 1.6514 0.7855 0.8117 0.7663 1.6797 0.8031 1.6107 0.8077 1.6071 0.8181 0.8012 1.6698 0.7632 0.7853 1.6417 0.8158 0.8000 1.7132 0.7813 0.7610 1.6659 0.7853 0.7797 1.6278 0.8102 0.7983 1.6438 0.8037 0.7712 1.6243 0.8083 0.8033 1.6948 0.7638 0.8053 1.6486 0.8044 0.7528 0.8057 0.7760 3.6523 0.9935 0.9939 0.9849 1.9045 0.7937 0.8082 1.6349 0.7793 1.6514 0.7855 0.8117 0.7663 1.6797 0.8031 1.6107 0.8077 1.6071 0.8181 0.8012 1.6698 0.7632 0.7853 1.6417 0.8158 0.8000 1.7132 0.7813 0.7610 1.6659 0.7853 0.7797 1.6278 0.8102 0.7983 1.6438 0.8037 0.7712 1.6243 0.8083 0.8033 1.6948 0.7638 0.8053 1.6486 0.8044 0.7528 0.8057 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8981 0.9048 0.8236 0.9079 0.1129 0.7418 0.7390 0.6640 0.1404 0.7670 0.6417 0.1836 0.5424 0.5280 0.5154 0.2424 0.1692 0.2353 0.6163 0.1131 0.1414 0.6566 0.1480 0.6965 0.6844 0.1221 0.7641 0.7240 0.6630 0.6859 0.1533 0.6876 0.7545 0.1322 0.7280 0.7572 0.7119 0.6946 0.1722 0.6888 0.7726 0.1134 0.6425 0.6701 0.2578 0.1623 0.7623 0.6292 0.1419 0.6588 0.6585 0 1 0 2 0 3 0 4 4 19 4 46 5 13 6 15 6 29 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 17 12 15 13 14 13 25 13 47 15 16 16 20 17 18 17 19 18 41 20 21 20 22 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 32 33 32 34 32 43 35 36 35 37 36 44 38 39 38 40 38 48 39 44 41 42 41 43 41 45 44 45 44 47 -0.023917649 -1468.210362197643 -13.57450 12.60776 -0.96675 10.97679 -11.14087 -0.16409 15.65337 -17.87305 -2.21967 2.42662 6.16797 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5077,-.8098,-2.0188;2.5294,-1.5409,-1.3773;.9477,-1.6207,-3.026;.5025,-.542,-1.0602;1.9758,.4512,-2.5391;.296,-.3764,1.2711;-.3984,-2.9135,.8227;3.1618,.5036,1.4612;3.3837,-.3324,1.0374;-2.7197,-1.2117,1.8926;-2.2,-.8944,2.7217;3.1058,1.152,.7166;-2.1305,-1.8895,1.3725;.5866,.1818,2.0003;1.5611,.3052,1.8491;-1.3652,-2.9285,.6611;-1.4758,-2.9057,-.315;2.9462,2.2333,-.5934;2.1301,2.7521,-.4678;2.7106,1.6172,-1.311;-1.6649,-3.0131,-2.0657;-1.5177,-3.9434,-2.2659;-.8978,-2.5648,-2.4398;-1.3737,-.3458,3.874;-1.7097,.5704,4.0006;-.533,-.2165,3.3932;-2.0636,.3751,-1.9758;-1.2744,-.0921,-1.6672;-2.4993,-.2419,-2.5734;1.3808,-3.0042,1.1243;1.8036,-2.6426,.3364;1.5114,-2.3215,1.7903;-.1553,2.3623,-2.8915;-.9145,1.7886,-2.6994;.5983,1.7469,-2.902;-2.2134,2.2889,3.9659;-1.7866,2.5001,3.1149;-3.1493,2.2311,3.7491;-3.0772,.8601,.5371;-2.3581,1.4597,.8565;-2.8319,.6665,-.3915;.4295,3.526,-.5312;.441,4.4805,-.6551;.164,3.1455,-1.4048;-1.0158,2.3406,1.449;-.5685,2.8723,.7554;2.5925,.3452,-3.2715;-.3905,1.6102,1.6454;-2.8782,-.3664,1.2986; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2119.6540248694 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 2.053e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.104 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5077,-.8098,-2.0188;2.5294,-1.5409,-1.3773;.9477,-1.6207,-3.026;.5025,-.542,-1.0602;1.9758,.4512,-2.5391;.296,-.3764,1.2711;-.3984,-2.9135,.8227;3.1618,.5036,1.4612;3.3837,-.3324,1.0374;-2.7197,-1.2117,1.8926;-2.2,-.8944,2.7217;3.1058,1.152,.7166;-2.1305,-1.8895,1.3725;.5866,.1818,2.0003;1.5611,.3052,1.8491;-1.3652,-2.9285,.6611;-1.4758,-2.9057,-.315;2.9462,2.2333,-.5934;2.1301,2.7521,-.4678;2.7106,1.6172,-1.311;-1.6649,-3.0131,-2.0657;-1.5177,-3.9434,-2.2659;-.8978,-2.5648,-2.4398;-1.3737,-.3458,3.874;-1.7097,.5704,4.0006;-.533,-.2165,3.3932;-2.0636,.3751,-1.9758;-1.2744,-.0921,-1.6672;-2.4993,-.2419,-2.5734;1.3808,-3.0042,1.1243;1.8036,-2.6426,.3364;1.5114,-2.3215,1.7903;-.1553,2.3623,-2.8915;-.9145,1.7886,-2.6994;.5983,1.7469,-2.902;-2.2134,2.2889,3.9659;-1.7866,2.5001,3.1149;-3.1493,2.2311,3.7491;-3.0772,.8601,.5371;-2.3581,1.4597,.8565;-2.8319,.6665,-.3915;.4295,3.526,-.5312;.441,4.4805,-.6551;.164,3.1455,-1.4048;-1.0158,2.3406,1.449;-.5685,2.8723,.7554;2.5925,.3452,-3.2715;-.3905,1.6102,1.6454;-2.8782,-.3664,1.2986; 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 3463 GEPOL Volume 2062.5624 GEPOL Surface-area 1515.9785 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2751311] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35687076 2119.65402487 -3588.01089563 -6256.51593448 2668.50503885 -0.11541715 -2927.45297800 1459.09610724 2.00634692 91.000100781982 91.000100781982 182.000201563965 -94.317026945097 -8.216663414358 -102.533690359455 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 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.703697 -0.411393 -0.412150 -0.421097 -0.751032 0.457599 0.466718 -0.916504 0.458631 -0.920972 0.494733 0.465324 0.508780 -0.910343 0.475856 -0.946581 0.467613 -0.941610 0.452261 0.466563 -0.883261 0.470801 0.469535 -0.928365 0.459951 0.467276 -0.878252 0.479728 0.476673 -0.884877 0.469302 0.462918 -0.924109 0.454504 0.467509 -0.903208 0.464386 0.461805 -0.942331 0.467590 0.468637 -0.896101 0.470104 0.469588 -0.939584 0.470795 0.478459 0.463949 0.500490 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2963 9.4114 9.4122 9.4211 8.7510 0.5424 0.5333 8.9165 0.5414 8.9210 0.5053 0.5347 0.4912 8.9103 0.5241 8.9466 0.5324 8.9416 0.5477 0.5334 8.8833 0.5292 0.5305 8.9284 0.5400 0.5327 8.8783 0.5203 0.5233 8.8849 0.5307 0.5371 8.9241 0.5455 0.5325 8.9032 0.5356 0.5382 8.9423 0.5324 0.5314 8.8961 0.5299 0.5304 8.9396 0.5292 0.5215 0.5361 0.4995 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7037 -0.4114 -0.4122 -0.4211 -0.7510 0.4576 0.4667 -0.9165 0.4586 -0.9210 0.4947 0.4653 0.5088 -0.9103 0.4759 -0.9466 0.4676 -0.9416 0.4523 0.4666 -0.8833 0.4708 0.4695 -0.9284 0.4600 0.4673 -0.8783 0.4797 0.4767 -0.8849 0.4693 0.4629 -0.9241 0.4545 0.4675 -0.9032 0.4644 0.4618 -0.9423 0.4676 0.4686 -0.8961 0.4701 0.4696 -0.9396 0.4708 0.4785 0.4639 0.5005 3.6539 0.9938 0.9942 0.9852 1.9050 0.7938 0.8081 1.6351 0.7792 1.6514 0.7855 0.8117 0.7663 1.6796 0.8030 1.6109 0.8077 1.6073 0.8180 0.8012 1.6695 0.7632 0.7856 1.6417 0.8157 0.8000 1.7132 0.7813 0.7610 1.6657 0.7853 0.7797 1.6279 0.8102 0.7984 1.6438 0.8037 0.7712 1.6243 0.8083 0.8033 1.6949 0.7637 0.8054 1.6486 0.8045 0.7527 0.8057 0.7760 3.6539 0.9938 0.9942 0.9852 1.9050 0.7938 0.8081 1.6351 0.7792 1.6514 0.7855 0.8117 0.7663 1.6796 0.8030 1.6109 0.8077 1.6073 0.8180 0.8012 1.6695 0.7632 0.7856 1.6417 0.8157 0.8000 1.7132 0.7813 0.7610 1.6657 0.7853 0.7797 1.6279 0.8102 0.7984 1.6438 0.8037 0.7712 1.6243 0.8083 0.8033 1.6949 0.7637 0.8054 1.6486 0.8045 0.7527 0.8057 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8985 0.9045 0.8240 0.9089 0.1126 0.7418 0.7390 0.6640 0.1403 0.7670 0.6417 0.1837 0.5424 0.5281 0.5153 0.2423 0.1692 0.2352 0.6162 0.1129 0.1415 0.6567 0.1479 0.6965 0.6847 0.1221 0.7641 0.7236 0.6630 0.6861 0.1533 0.6876 0.7546 0.1321 0.7279 0.7572 0.7119 0.6949 0.1721 0.6888 0.7725 0.1134 0.6424 0.6701 0.2579 0.1623 0.7623 0.6294 0.1419 0.6589 0.6583 0 1 0 2 0 3 0 4 4 19 4 46 5 13 6 15 6 29 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 17 12 15 13 14 13 25 13 47 15 16 16 20 17 18 17 19 18 41 20 21 20 22 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 32 33 32 34 32 43 35 36 35 37 36 44 38 39 38 40 38 48 39 44 41 42 41 43 41 45 44 45 44 47 -0.023919501 -1468.210382718607 -13.54447 12.58459 -0.95988 11.01217 -11.16616 -0.15399 15.65534 -17.87527 -2.21993 2.42347 6.15996 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.506,-.8126,-2.0182;2.5269,-1.5408,-1.3712;.9509,-1.6265,-3.0259;.4977,-.544,-1.0635;1.9743,.4481,-2.5387;.2945,-.3803,1.2741;-.3957,-2.9108,.8213;3.1597,.5031,1.4608;3.3805,-.3326,1.0359;-2.7198,-1.2119,1.8936;-2.2012,-.8935,2.7229;3.1043,1.1523,.7168;-2.129,-1.8875,1.3727;.5857,.1797,2.0016;1.56,.3033,1.8491;-1.3624,-2.9254,.6596;-1.4729,-2.9022,-.3164;2.9472,2.2344,-.5927;2.1307,2.7528,-.4674;2.7124,1.6188,-1.311;-1.6626,-3.0094,-2.0686;-1.5162,-3.94,-2.2674;-.8935,-2.5626,-2.4409;-1.376,-.3446,3.8764;-1.7107,.572,4.0027;-.5346,-.2163,3.3964;-2.0652,.3759,-1.9774;-1.2746,-.0896,-1.6695;-2.5011,-.2426,-2.5733;1.3838,-3.0042,1.1217;1.8051,-2.6395,.3344;1.5169,-2.3245,1.7905;-.1566,2.363,-2.8936;-.9158,1.7893,-2.7017;.5968,1.7477,-2.9046;-2.2117,2.2914,3.9667;-1.7854,2.5013,3.115;-3.1479,2.2341,3.7505;-3.0766,.8593,.5374;-2.3571,1.4588,.8562;-2.8321,.6654,-.3913;.4295,3.5246,-.5313;.4407,4.4792,-.6541;.1632,3.1451,-1.4048;-1.0154,2.3387,1.4494;-.568,2.8699,.7556;2.5915,.3412,-3.2702;-.3909,1.6075,1.6456;-2.8822,-.3667,1.3001; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2119.7200370101 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 2.055e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.083 sec Total time needed 0.112 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.506,-.8126,-2.0182;2.5269,-1.5408,-1.3712;.9509,-1.6265,-3.0259;.4977,-.544,-1.0635;1.9743,.4481,-2.5387;.2945,-.3803,1.2741;-.3957,-2.9108,.8213;3.1597,.5031,1.4608;3.3805,-.3326,1.0359;-2.7198,-1.2119,1.8936;-2.2012,-.8935,2.7229;3.1043,1.1523,.7168;-2.129,-1.8875,1.3727;.5857,.1797,2.0016;1.56,.3033,1.8491;-1.3624,-2.9254,.6596;-1.4729,-2.9022,-.3164;2.9472,2.2344,-.5927;2.1307,2.7528,-.4674;2.7124,1.6188,-1.311;-1.6626,-3.0094,-2.0686;-1.5162,-3.94,-2.2674;-.8935,-2.5626,-2.4409;-1.376,-.3446,3.8764;-1.7107,.572,4.0027;-.5346,-.2163,3.3964;-2.0652,.3759,-1.9774;-1.2746,-.0896,-1.6695;-2.5011,-.2426,-2.5733;1.3838,-3.0042,1.1217;1.8051,-2.6395,.3344;1.5169,-2.3245,1.7905;-.1566,2.363,-2.8936;-.9158,1.7893,-2.7017;.5968,1.7477,-2.9046;-2.2117,2.2914,3.9667;-1.7854,2.5013,3.115;-3.1479,2.2341,3.7505;-3.0766,.8593,.5374;-2.3571,1.4588,.8562;-2.8321,.6654,-.3913;.4295,3.5246,-.5313;.4407,4.4792,-.6541;.1632,3.1451,-1.4048;-1.0154,2.3387,1.4494;-.568,2.8699,.7556;2.5915,.3412,-3.2702;-.3909,1.6075,1.6456;-2.8822,-.3667,1.3001; 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 3462 GEPOL Volume 2062.3152 GEPOL Surface-area 1515.5564 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2752459] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35693888 2119.72003701 -3588.07697589 -6256.64843840 2668.57146251 -0.11525819 -2927.45225487 1459.09531599 2.00634751 91.000098326813 91.000098326813 182.000196653626 -94.316854736178 -8.216627565182 -102.533482301361 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 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47.0406 47.1668 47.3924 47.7665 47.8280 47.8895 47.9331 48.0395 48.0819 48.1421 48.2356 48.2694 48.2858 48.2986 48.3550 48.4102 48.4280 48.4442 48.4850 48.4986 48.5366 48.5533 48.5793 48.6851 48.7191 48.8034 48.8304 48.9286 48.9517 49.0335 49.0667 49.1336 49.2121 49.2646 49.4105 49.5700 49.7554 50.0121 50.0719 50.2039 50.4717 50.6457 50.9696 51.4479 52.0198 52.1809 52.4359 52.6437 52.9463 53.2207 53.2658 53.5545 53.8490 54.1345 54.2612 54.3272 54.9388 55.4688 55.8570 55.9286 56.6896 57.1812 63.9328 65.5032 66.0072 66.1833 66.8567 67.4443 67.6026 67.7620 67.9379 68.4567 68.9177 69.2598 69.5097 69.9427 70.5986 71.1642 71.9384 72.2775 72.8770 72.9249 73.2105 73.4925 73.5549 74.1091 74.3324 74.5256 74.6576 74.9981 75.0606 75.4718 75.7464 75.9761 76.7215 78.9267 79.2927 84.8826 87.8031 89.0331 89.3288 270.6694 688.3827 688.5466 688.6629 690.4021 690.9923 691.1678 693.5364 693.9854 694.5738 695.4255 695.9075 696.2305 696.6242 697.1987 699.0455 890.2363 890.9185 899.3313 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.703573 -0.411457 -0.412160 -0.420839 -0.750754 0.457545 0.466755 -0.916603 0.458668 -0.920924 0.494751 0.465338 0.508815 -0.910335 0.475871 -0.946592 0.467573 -0.941275 0.452323 0.466427 -0.883484 0.470665 0.469635 -0.928285 0.459947 0.467235 -0.878326 0.479648 0.476565 -0.885122 0.469272 0.462918 -0.923993 0.454526 0.467384 -0.903204 0.464367 0.461782 -0.942357 0.467646 0.468627 -0.895977 0.470146 0.469581 -0.939586 0.470796 0.478319 0.464003 0.500576 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2964 9.4115 9.4122 9.4208 8.7508 0.5425 0.5332 8.9166 0.5413 8.9209 0.5052 0.5347 0.4912 8.9103 0.5241 8.9466 0.5324 8.9413 0.5477 0.5336 8.8835 0.5293 0.5304 8.9283 0.5401 0.5328 8.8783 0.5204 0.5234 8.8851 0.5307 0.5371 8.9240 0.5455 0.5326 8.9032 0.5356 0.5382 8.9424 0.5324 0.5314 8.8960 0.5299 0.5304 8.9396 0.5292 0.5217 0.5360 0.4994 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7036 -0.4115 -0.4122 -0.4208 -0.7508 0.4575 0.4668 -0.9166 0.4587 -0.9209 0.4948 0.4653 0.5088 -0.9103 0.4759 -0.9466 0.4676 -0.9413 0.4523 0.4664 -0.8835 0.4707 0.4696 -0.9283 0.4599 0.4672 -0.8783 0.4796 0.4766 -0.8851 0.4693 0.4629 -0.9240 0.4545 0.4674 -0.9032 0.4644 0.4618 -0.9424 0.4676 0.4686 -0.8960 0.4701 0.4696 -0.9396 0.4708 0.4783 0.4640 0.5006 3.6540 0.9938 0.9943 0.9856 1.9051 0.7938 0.8081 1.6350 0.7792 1.6516 0.7855 0.8117 0.7663 1.6795 0.8030 1.6108 0.8077 1.6077 0.8180 0.8013 1.6692 0.7633 0.7856 1.6418 0.8158 0.8000 1.7130 0.7814 0.7612 1.6655 0.7856 0.7797 1.6279 0.8101 0.7984 1.6438 0.8038 0.7712 1.6243 0.8082 0.8033 1.6951 0.7637 0.8054 1.6486 0.8044 0.7528 0.8057 0.7759 3.6540 0.9938 0.9943 0.9856 1.9051 0.7938 0.8081 1.6350 0.7792 1.6516 0.7855 0.8117 0.7663 1.6795 0.8030 1.6108 0.8077 1.6077 0.8180 0.8013 1.6692 0.7633 0.7856 1.6418 0.8158 0.8000 1.7130 0.7814 0.7612 1.6655 0.7856 0.7797 1.6279 0.8101 0.7984 1.6438 0.8038 0.7712 1.6243 0.8082 0.8033 1.6951 0.7637 0.8054 1.6486 0.8044 0.7528 0.8057 0.7759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8976 0.9041 0.8242 0.9100 0.1120 0.7419 0.7391 0.6640 0.1403 0.7669 0.6417 0.1837 0.5425 0.5283 0.5151 0.2422 0.1692 0.2349 0.6162 0.1127 0.1417 0.6568 0.1477 0.6964 0.6854 0.1221 0.7642 0.7232 0.6630 0.6863 0.1533 0.6874 0.7546 0.1321 0.7273 0.7573 0.7119 0.6954 0.1718 0.6888 0.7726 0.1135 0.6422 0.6701 0.2580 0.1625 0.7623 0.6297 0.1418 0.6589 0.6581 0 1 0 2 0 3 0 4 4 19 4 46 5 13 6 15 6 29 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 17 12 15 13 14 13 25 13 47 15 16 16 20 17 18 17 19 18 41 20 21 20 22 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 32 33 32 34 32 43 35 36 35 37 36 44 38 39 38 40 38 48 39 44 41 42 41 43 41 45 44 45 44 47 -0.023919959 -1468.210402164884 -13.53139 12.57238 -0.95901 11.03669 -11.18326 -0.14657 15.65289 -17.86534 -2.21245 2.41580 6.14048 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 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 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.506,-.8126,-2.0182;2.5269,-1.5408,-1.3712;.9509,-1.6265,-3.0259;.4977,-.544,-1.0635;1.9743,.4481,-2.5387;.2945,-.3803,1.2741;-.3957,-2.9108,.8213;3.1597,.5031,1.4608;3.3805,-.3326,1.0359;-2.7198,-1.2119,1.8936;-2.2012,-.8935,2.7229;3.1043,1.1523,.7168;-2.129,-1.8875,1.3727;.5857,.1797,2.0016;1.56,.3033,1.8491;-1.3624,-2.9254,.6596;-1.4729,-2.9022,-.3164;2.9472,2.2344,-.5927;2.1307,2.7528,-.4674;2.7124,1.6188,-1.311;-1.6626,-3.0094,-2.0686;-1.5162,-3.94,-2.2674;-.8935,-2.5626,-2.4409;-1.376,-.3446,3.8764;-1.7107,.572,4.0027;-.5346,-.2163,3.3964;-2.0652,.3759,-1.9774;-1.2746,-.0896,-1.6695;-2.5011,-.2426,-2.5733;1.3838,-3.0042,1.1217;1.8051,-2.6395,.3344;1.5169,-2.3245,1.7905;-.1566,2.363,-2.8936;-.9158,1.7893,-2.7017;.5968,1.7477,-2.9046;-2.2117,2.2914,3.9667;-1.7854,2.5013,3.115;-3.1479,2.2341,3.7505;-3.0766,.8593,.5374;-2.3571,1.4588,.8562;-2.8321,.6654,-.3913;.4295,3.5246,-.5313;.4407,4.4792,-.6541;.1632,3.1451,-1.4048;-1.0154,2.3387,1.4494;-.568,2.8699,.7556;2.5915,.3412,-3.2702;-.3909,1.6075,1.6456;-2.8822,-.3667,1.3001; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2119.7200370101 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 2.055e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.094 sec Total time needed 0.123 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.506,-.8126,-2.0182;2.5269,-1.5408,-1.3712;.9509,-1.6265,-3.0259;.4977,-.544,-1.0635;1.9743,.4481,-2.5387;.2945,-.3803,1.2741;-.3957,-2.9108,.8213;3.1597,.5031,1.4608;3.3805,-.3326,1.0359;-2.7198,-1.2119,1.8936;-2.2012,-.8935,2.7229;3.1043,1.1523,.7168;-2.129,-1.8875,1.3727;.5857,.1797,2.0016;1.56,.3033,1.8491;-1.3624,-2.9254,.6596;-1.4729,-2.9022,-.3164;2.9472,2.2344,-.5927;2.1307,2.7528,-.4674;2.7124,1.6188,-1.311;-1.6626,-3.0094,-2.0686;-1.5162,-3.94,-2.2674;-.8935,-2.5626,-2.4409;-1.376,-.3446,3.8764;-1.7107,.572,4.0027;-.5346,-.2163,3.3964;-2.0652,.3759,-1.9774;-1.2746,-.0896,-1.6695;-2.5011,-.2426,-2.5733;1.3838,-3.0042,1.1217;1.8051,-2.6395,.3344;1.5169,-2.3245,1.7905;-.1566,2.363,-2.8936;-.9158,1.7893,-2.7017;.5968,1.7477,-2.9046;-2.2117,2.2914,3.9667;-1.7854,2.5013,3.115;-3.1479,2.2341,3.7505;-3.0766,.8593,.5374;-2.3571,1.4588,.8562;-2.8321,.6654,-.3913;.4295,3.5246,-.5313;.4407,4.4792,-.6541;.1632,3.1451,-1.4048;-1.0154,2.3387,1.4494;-.568,2.8699,.7556;2.5915,.3412,-3.2702;-.3909,1.6075,1.6456;-2.8822,-.3667,1.3001; 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 3462 GEPOL Volume 2062.3152 GEPOL Surface-area 1515.5564 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2753491] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35690532 2119.72003701 -3588.07694233 -6256.64736053 2668.57041820 -0.11525841 -2927.45142442 1459.09451910 2.00634804 91.000098361338 91.000098361338 182.000196722675 -94.316939577383 -8.216624186520 -102.533563763902 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 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