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:.9745,-1.0624,-1.4813;2.3511,-.7448,-1.3318;.6803,-1.0491,-2.8583;.7881,-2.3666,-.9906;.1311,-.1622,-.7372;-.6958,-3.9618,-2.2483;-3.2282,.2514,.4212;-2.5335,.1431,-1.2511;-1.5733,-.0059,-1.0941;-3.1102,-2.4604,1.1183;-3.1698,-2.5587,.0863;-2.587,.8585,-1.8932;-3.2653,-1.4506,1.295;-1.3097,-3.5904,-2.8891;-.8599,-2.7938,-3.1933;-3.5012,.026,1.3336;-2.8419,.4687,1.9112;2.1658,3.2186,2.1194;2.6736,3.6573,2.8088;2.4118,2.2596,2.1598;2.5888,3.5786,-.6051;3.1975,2.8485,-.8425;2.5442,3.5526,.3701;-3.3209,-2.4734,-1.3952;-2.6028,-2.9305,-1.8872;-3.1312,-1.5203,-1.518;2.7792,.6241,2.0546;1.8999,.1832,2.0694;3.0585,.5577,1.1342;-1.5551,1.2611,2.7911;-1.2157,2.0946,2.3645;-1.6633,1.4566,3.7271;-.7379,-2.976,1.8357;-.3324,-2.0817,1.964;-.2918,-3.3236,1.055;.3036,-.5079,1.9437;.2229,-.3599,.972;-.3472,.1121,2.3452;4.213,1.4592,-1.2515;4.7166,1.2835,-.4517;3.5732,.7365,-1.2929;.2169,2.484,-1.0024;1.1122,2.9139,-.9304;-.1745,2.8061,-1.8208;-.5522,3.3881,1.5877;.3742,3.3929,1.9;.2808,.8012,-.8986;-.4681,3.1188,.6549;-2.1447,-2.6835,1.4055; 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 2098.9756010513 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.880e-02 Time for diagonalization 0.036 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.070 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:.9745,-1.0624,-1.4813;2.3511,-.7448,-1.3318;.6803,-1.0491,-2.8583;.7881,-2.3666,-.9906;.1311,-.1622,-.7372;-.6958,-3.9618,-2.2483;-3.2282,.2514,.4212;-2.5335,.1431,-1.2511;-1.5733,-.0059,-1.0941;-3.1102,-2.4604,1.1183;-3.1698,-2.5587,.0863;-2.587,.8585,-1.8932;-3.2653,-1.4506,1.295;-1.3097,-3.5904,-2.8891;-.8599,-2.7938,-3.1933;-3.5012,.026,1.3336;-2.8419,.4687,1.9112;2.1658,3.2186,2.1194;2.6736,3.6573,2.8088;2.4118,2.2596,2.1598;2.5888,3.5786,-.6051;3.1975,2.8485,-.8425;2.5442,3.5526,.3701;-3.3209,-2.4734,-1.3952;-2.6028,-2.9305,-1.8872;-3.1312,-1.5203,-1.518;2.7792,.6241,2.0546;1.8999,.1832,2.0694;3.0585,.5577,1.1342;-1.5551,1.2611,2.7911;-1.2157,2.0946,2.3645;-1.6633,1.4566,3.7271;-.7379,-2.976,1.8357;-.3324,-2.0817,1.964;-.2918,-3.3236,1.055;.3036,-.5079,1.9437;.2229,-.3599,.972;-.3472,.1121,2.3452;4.213,1.4592,-1.2515;4.7166,1.2835,-.4517;3.5732,.7365,-1.2929;.2169,2.484,-1.0024;1.1122,2.9139,-.9304;-.1745,2.8061,-1.8208;-.5522,3.3881,1.5877;.3742,3.3929,1.9;.2808,.8012,-.8986;-.4681,3.1188,.6549;-2.1447,-2.6835,1.4055; 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 3447 GEPOL Volume 2040.6936 GEPOL Surface-area 1484.2425 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2707077] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36064924 2098.97560105 -3567.33625029 -6216.26331341 2648.92706312 -0.11785141 -2927.49541843 1459.13476918 2.00632284 91.000127360416 91.000127360416 182.000254720833 -94.327318569275 -8.225354215779 -102.552672785054 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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46.9776 47.2533 47.5411 47.6904 47.8954 47.9582 48.0105 48.1021 48.1429 48.2127 48.2225 48.2401 48.2813 48.3166 48.3683 48.3772 48.4297 48.4541 48.4927 48.5154 48.5358 48.5874 48.6390 48.6560 48.6842 48.7850 48.8256 48.8845 48.8992 48.9854 49.0139 49.1156 49.1989 49.2695 49.3967 49.4912 49.6115 49.6600 49.8946 50.3207 50.6014 50.7548 50.9077 51.1623 51.5484 51.5939 52.3861 52.5117 52.9103 53.2460 53.4286 53.5692 54.0626 54.1025 54.4443 54.8823 55.0602 55.2127 55.4655 55.5664 56.8067 57.3065 63.7016 65.3086 66.4901 67.0979 67.5888 68.1685 68.3745 68.6436 68.9289 69.3249 69.6539 69.7769 70.0672 70.2033 70.3504 70.8397 71.3300 72.5635 72.6116 73.4408 73.9325 74.4235 74.6040 74.8740 74.9652 75.1075 75.2971 75.3179 75.6213 75.8437 76.0159 76.4058 77.0611 78.2410 78.6872 85.3658 87.2961 89.1786 89.3074 271.1045 687.7463 688.6019 689.6546 690.4968 690.9815 692.5221 693.1623 695.1515 695.1743 695.6475 696.1173 696.6544 697.2243 697.8163 698.6495 890.7771 891.0619 899.0114 -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 0.686198 -0.418684 -0.417527 -0.415252 -0.804162 0.468188 0.466259 -0.897940 0.483934 -0.910482 0.499379 0.472397 0.498331 -0.875716 0.469699 -0.937032 0.472758 -0.901509 0.468423 0.470510 -0.946671 0.455245 0.454688 -0.937065 0.466101 0.466954 -0.916171 0.467231 0.454639 -0.900910 0.477824 0.472810 -0.906197 0.477230 0.466993 -0.942823 0.483524 0.471176 -0.892990 0.470039 0.468709 -0.903277 0.470686 0.469363 -0.935736 0.459301 0.493931 0.455005 0.502619 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 4.3138 9.4187 9.4175 9.4153 8.8042 0.5318 0.5337 8.8979 0.5161 8.9105 0.5006 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0.0000 0.8652 0.9132 0.9080 0.8969 0.1435 0.1460 0.6044 0.7564 0.1257 0.6759 0.6331 0.7599 0.1292 0.5329 0.5344 0.5363 0.2449 0.2449 0.7415 0.1492 0.6601 0.1385 0.7633 0.6254 0.1293 0.1267 0.1743 0.6736 0.6856 0.1945 0.1453 0.6602 0.6719 0.6579 0.7596 0.1488 0.6079 0.7589 0.1499 0.1857 0.6338 0.7531 0.2371 0.1625 0.6276 0.6493 0.7636 0.7075 0.6076 0.7618 0.1534 0.1143 0.6843 0.6996 0 1 0 2 0 3 0 4 4 8 4 36 4 46 5 13 6 7 6 15 7 8 7 11 7 25 9 10 9 12 9 48 10 23 12 15 13 14 13 24 15 16 16 29 17 18 17 19 17 22 17 45 19 26 20 21 20 22 20 42 21 38 23 24 23 25 26 27 26 28 27 35 29 30 29 31 29 37 30 44 32 33 32 34 32 48 33 35 35 36 35 37 38 39 38 40 41 42 41 43 41 46 41 47 44 45 44 47 -0.023700242 -1468.210381081952 -9.39221 9.66170 0.26949 15.01914 -12.90957 2.10958 16.90350 -15.13530 1.76820 2.76577 7.03002 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:.9777,-1.0643,-1.4837;2.3546,-.7438,-1.3347;.6851,-1.052,-2.862;.7943,-2.3695,-.993;.1314,-.1655,-.7396;-.7021,-3.9658,-2.2497;-3.2282,.255,.4221;-2.536,.1438,-1.2519;-1.5769,-.0073,-1.0948;-3.1108,-2.459,1.1183;-3.1704,-2.5569,.0864;-2.587,.8587,-1.8947;-3.266,-1.4492,1.2961;-1.316,-3.5953,-2.8921;-.8654,-2.8003,-3.1989;-3.4993,.0278,1.3352;-2.839,.471,1.9118;2.1633,3.2246,2.1219;2.6712,3.6616,2.8122;2.405,2.2651,2.1649;2.5896,3.5785,-.6033;3.2008,2.8496,-.8398;2.5439,3.5535,.3724;-3.3233,-2.4737,-1.3947;-2.6069,-2.9311,-1.8887;-3.1332,-1.5205,-1.5188;2.7798,.6288,2.0561;1.9006,.1883,2.0718;3.0623,.5582,1.1378;-1.5536,1.2599,2.7931;-1.2143,2.0934,2.3666;-1.6609,1.4551,3.7295;-.7381,-2.976,1.8352;-.3308,-2.082,1.9633;-.2928,-3.3252,1.0545;.3072,-.5081,1.9434;.2206,-.3633,.9717;-.3452,.1102,2.3454;4.2162,1.4593,-1.2535;4.7169,1.2842,-.4503;3.5757,.7364,-1.2967;.2172,2.4821,-1.004;1.1105,2.9152,-.929;-.174,2.8058,-1.8216;-.5539,3.3872,1.5876;.372,3.3973,1.9012;.2839,.7973,-.9011;-.4662,3.116,.6559;-2.1455,-2.6824,1.4057; 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 2097.8524923276 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.887e-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 0.057 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:.9777,-1.0643,-1.4837;2.3546,-.7438,-1.3347;.6851,-1.052,-2.862;.7943,-2.3695,-.993;.1314,-.1655,-.7396;-.7021,-3.9658,-2.2497;-3.2282,.255,.4221;-2.536,.1438,-1.2519;-1.5769,-.0073,-1.0948;-3.1108,-2.459,1.1183;-3.1704,-2.5569,.0864;-2.587,.8587,-1.8947;-3.266,-1.4492,1.2961;-1.316,-3.5953,-2.8921;-.8654,-2.8003,-3.1989;-3.4993,.0278,1.3352;-2.839,.471,1.9118;2.1633,3.2246,2.1219;2.6712,3.6616,2.8122;2.405,2.2651,2.1649;2.5896,3.5785,-.6033;3.2008,2.8496,-.8398;2.5439,3.5535,.3724;-3.3233,-2.4737,-1.3947;-2.6069,-2.9311,-1.8887;-3.1332,-1.5205,-1.5188;2.7798,.6288,2.0561;1.9006,.1883,2.0718;3.0623,.5582,1.1378;-1.5536,1.2599,2.7931;-1.2143,2.0934,2.3666;-1.6609,1.4551,3.7295;-.7381,-2.976,1.8352;-.3308,-2.082,1.9633;-.2928,-3.3252,1.0545;.3072,-.5081,1.9434;.2206,-.3633,.9717;-.3452,.1102,2.3454;4.2162,1.4593,-1.2535;4.7169,1.2842,-.4503;3.5757,.7364,-1.2967;.2172,2.4821,-1.004;1.1105,2.9152,-.929;-.174,2.8058,-1.8216;-.5539,3.3872,1.5876;.372,3.3973,1.9012;.2839,.7973,-.9011;-.4662,3.116,.6559;-2.1455,-2.6824,1.4057; 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 3451 GEPOL Volume 2041.6255 GEPOL Surface-area 1485.9994 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2708192] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36045206 2097.85249233 -3566.21294439 -6214.02953815 2647.81659376 -0.11802490 -2927.47908605 1459.11863399 2.00633384 91.000131244168 91.000131244168 182.000262488337 -94.325396666533 -8.224946592310 -102.550343258843 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 0.8641 0.9131 0.9081 0.8973 0.1428 0.1457 0.6051 0.7564 0.1254 0.6762 0.6340 0.7598 0.1291 0.5329 0.5344 0.5366 0.2448 0.2449 0.7420 0.1491 0.6597 0.1388 0.7633 0.6260 0.1293 0.1266 0.1738 0.6738 0.6855 0.1942 0.1452 0.6604 0.6720 0.6579 0.7598 0.1487 0.6079 0.7589 0.1497 0.1856 0.6339 0.7531 0.2369 0.1624 0.6282 0.6494 0.7635 0.7075 0.6081 0.7619 0.1529 0.1142 0.6843 0.6998 0 1 0 2 0 3 0 4 4 8 4 36 4 46 5 13 6 7 6 15 7 8 7 11 7 25 9 10 9 12 9 48 10 23 12 15 13 14 13 24 15 16 16 29 17 18 17 19 17 22 17 45 19 26 20 21 20 22 20 42 21 38 23 24 23 25 26 27 26 28 27 35 29 30 29 31 29 37 30 44 32 33 32 34 32 48 33 35 35 36 35 37 38 39 38 40 41 42 41 43 41 46 41 47 44 45 44 47 -0.023674565 -1468.210419944541 -9.43805 9.68698 0.24893 15.03510 -12.92639 2.10871 16.93978 -15.15358 1.78620 2.77473 7.05280 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:.9871,-1.0726,-1.4925;2.3646,-.743,-1.3434;.6979,-1.0616,-2.8734;.8105,-2.38,-1.0024;.1331,-.1784,-.7481;-.7211,-3.9801,-2.2572;-3.2242,.2635,.4266;-2.5431,.1453,-1.2553;-1.5858,-.0086,-1.1014;-3.1127,-2.4524,1.1191;-3.1779,-2.5526,.0882;-2.5916,.8595,-1.8992;-3.2633,-1.4417,1.2973;-1.337,-3.6119,-2.9007;-.8849,-2.8216,-3.2163;-3.4944,.0349,1.3402;-2.8312,.4771,1.9156;2.152,3.2428,2.1338;2.6588,3.6816,2.8235;2.4042,2.287,2.1741;2.5912,3.5806,-.5941;3.2051,2.8537,-.8323;2.5442,3.5548,.3824;-3.3314,-2.4739,-1.3931;-2.6183,-2.9329,-1.8899;-3.1405,-1.521,-1.5212;2.7788,.6429,2.066;1.9022,.1987,2.0756;3.0747,.5712,1.1534;-1.5491,1.2556,2.7986;-1.2131,2.0897,2.3708;-1.6534,1.4506,3.7356;-.7395,-2.9781,1.8328;-.3287,-2.0854,1.962;-.295,-3.3295,1.0523;.3149,-.5114,1.9423;.2299,-.3635,.9713;-.3379,.1072,2.3434;4.2228,1.4616,-1.2565;4.7208,1.2851,-.4498;3.583,.7365,-1.3041;.2191,2.477,-1.0047;1.1133,2.9065,-.9282;-.1705,2.8052,-1.8209;-.5604,3.3855,1.5884;.3641,3.4025,1.9052;.2911,.783,-.911;-.4664,3.1116,.6586;-2.1476,-2.6785,1.403; 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 2094.4517661769 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.907e-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 0.081 sec Total time needed 0.110 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:.9871,-1.0726,-1.4925;2.3646,-.743,-1.3434;.6979,-1.0616,-2.8734;.8105,-2.38,-1.0024;.1331,-.1784,-.7481;-.7211,-3.9801,-2.2572;-3.2242,.2635,.4266;-2.5431,.1453,-1.2553;-1.5858,-.0086,-1.1014;-3.1127,-2.4524,1.1191;-3.1779,-2.5526,.0882;-2.5916,.8595,-1.8992;-3.2633,-1.4417,1.2973;-1.337,-3.6119,-2.9007;-.8849,-2.8216,-3.2163;-3.4944,.0349,1.3402;-2.8312,.4771,1.9156;2.152,3.2428,2.1338;2.6588,3.6816,2.8235;2.4042,2.287,2.1741;2.5912,3.5806,-.5941;3.2051,2.8537,-.8323;2.5442,3.5548,.3824;-3.3314,-2.4739,-1.3931;-2.6183,-2.9329,-1.8899;-3.1405,-1.521,-1.5212;2.7788,.6429,2.066;1.9022,.1987,2.0756;3.0747,.5712,1.1534;-1.5491,1.2556,2.7986;-1.2131,2.0897,2.3708;-1.6534,1.4506,3.7356;-.7395,-2.9781,1.8328;-.3287,-2.0854,1.962;-.295,-3.3295,1.0523;.3149,-.5114,1.9423;.2299,-.3635,.9713;-.3379,.1072,2.3434;4.2228,1.4616,-1.2565;4.7208,1.2851,-.4498;3.583,.7365,-1.3041;.2191,2.477,-1.0047;1.1133,2.9065,-.9282;-.1705,2.8052,-1.8209;-.5604,3.3855,1.5884;.3641,3.4025,1.9052;.2911,.783,-.911;-.4664,3.1116,.6586;-2.1476,-2.6785,1.403; 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 3447 GEPOL Volume 2043.9767 GEPOL Surface-area 1491.0714 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2709317] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35976236 2094.45176618 -3562.81152854 -6207.26927282 2644.45774428 -0.11881983 -2927.45762139 1459.09785903 2.00634769 91.000137520322 91.000137520322 182.000275040644 -94.322335413482 -8.223914772186 -102.546250185668 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 0.690003 -0.421398 -0.419603 -0.415955 -0.803870 0.468426 0.465995 -0.896430 0.482856 -0.910238 0.499629 0.472695 0.498475 -0.874903 0.469704 -0.937309 0.473132 -0.900586 0.468832 0.470430 -0.946517 0.454754 0.454462 -0.936587 0.465959 0.466918 -0.916713 0.467174 0.454602 -0.900804 0.477993 0.473080 -0.906051 0.477093 0.467110 -0.941409 0.482665 0.471146 -0.893452 0.470026 0.468155 -0.902901 0.470094 0.469103 -0.935490 0.459646 0.493033 0.454468 0.502557 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 4.3100 9.4214 9.4196 9.4160 8.8039 0.5316 0.5340 8.8964 0.5171 8.9102 0.5004 0.5273 0.5015 8.8749 0.5303 8.9373 0.5269 8.9006 0.5312 0.5296 8.9465 0.5452 0.5455 8.9366 0.5340 0.5331 8.9167 0.5328 0.5454 8.9008 0.5220 0.5269 8.9061 0.5229 0.5329 8.9414 0.5173 0.5289 8.8935 0.5300 0.5318 8.9029 0.5299 0.5309 8.9355 0.5404 0.5070 0.5455 0.4974 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 0.6900 -0.4214 -0.4196 -0.4160 -0.8039 0.4684 0.4660 -0.8964 0.4829 -0.9102 0.4996 0.4727 0.4985 -0.8749 0.4697 -0.9373 0.4731 -0.9006 0.4688 0.4704 -0.9465 0.4548 0.4545 -0.9366 0.4660 0.4669 -0.9167 0.4672 0.4546 -0.9008 0.4780 0.4731 -0.9061 0.4771 0.4671 -0.9414 0.4827 0.4711 -0.8935 0.4700 0.4682 -0.9029 0.4701 0.4691 -0.9355 0.4596 0.4930 0.4545 0.5026 3.6766 0.9853 0.9775 0.9795 1.8541 0.7717 0.8031 1.6960 0.7886 1.6679 0.7771 0.7631 0.7785 1.6814 0.7771 1.6302 0.8013 1.6850 0.7655 0.8039 1.6006 0.8186 0.8164 1.6285 0.8094 0.8029 1.6295 0.8071 0.7888 1.6967 0.7972 0.7615 1.6648 0.7979 0.7755 1.6590 0.7848 0.8040 1.6571 0.7646 0.7948 1.6842 0.8066 0.7649 1.6151 0.8110 0.7734 0.8132 0.7758 3.6766 0.9853 0.9775 0.9795 1.8541 0.7717 0.8031 1.6960 0.7886 1.6679 0.7771 0.7631 0.7785 1.6814 0.7771 1.6302 0.8013 1.6850 0.7655 0.8039 1.6006 0.8186 0.8164 1.6285 0.8094 0.8029 1.6295 0.8071 0.7888 1.6967 0.7972 0.7615 1.6648 0.7979 0.7755 1.6590 0.7848 0.8040 1.6571 0.7646 0.7948 1.6842 0.8066 0.7649 1.6151 0.8110 0.7734 0.8132 0.7758 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8612 0.9130 0.9087 0.8989 0.1405 0.1447 0.6076 0.7567 0.1247 0.6769 0.6372 0.7598 0.1288 0.5331 0.5339 0.5372 0.2445 0.2453 0.7435 0.1487 0.6582 0.1400 0.7631 0.6276 0.1291 0.1268 0.1722 0.6746 0.6858 0.1929 0.1445 0.6609 0.6723 0.6583 0.7603 0.1484 0.6077 0.7587 0.1491 0.1856 0.6344 0.7534 0.2364 0.1618 0.6300 0.6500 0.7635 0.7077 0.6100 0.7621 0.1512 0.1141 0.6839 0.7004 0 1 0 2 0 3 0 4 4 8 4 36 4 46 5 13 6 7 6 15 7 8 7 11 7 25 9 10 9 12 9 48 10 23 12 15 13 14 13 24 15 16 16 29 17 18 17 19 17 22 17 45 19 26 20 21 20 22 20 42 21 38 23 24 23 25 26 27 26 28 27 35 29 30 29 31 29 37 30 44 32 33 32 34 32 48 33 35 35 36 35 37 38 39 38 40 41 42 41 43 41 46 41 47 44 45 44 47 -0.023594738 -1468.210441724698 -9.52570 9.76448 0.23878 15.10470 -12.99025 2.11445 17.02074 -15.22556 1.79518 2.78398 7.07633 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:.9919,-1.0788,-1.4987;2.3689,-.7462,-1.3479;.7037,-1.0662,-2.8798;.8164,-2.3865,-1.0101;.1364,-.1862,-.7541;-.7311,-3.9868,-2.2615;-3.2221,.268,.4292;-2.5457,.1465,-1.257;-1.5886,-.01,-1.1059;-3.1133,-2.4484,1.1194;-3.1768,-2.5486,.0886;-2.5937,.86,-1.9016;-3.2628,-1.4375,1.2981;-1.3497,-3.6209,-2.9031;-.8975,-2.8337,-3.2266;-3.4911,.0389,1.3428;-2.8259,.4788,1.9181;2.1475,3.2543,2.138;2.6524,3.6929,2.8295;2.3935,2.2974,2.1842;2.5936,3.581,-.5903;3.2067,2.8531,-.8254;2.5445,3.5588,.3859;-3.3377,-2.4729,-1.3922;-2.6282,-2.9349,-1.8911;-3.1449,-1.5208,-1.5225;2.7802,.6535,2.0742;1.9066,.2032,2.0775;3.0843,.5834,1.1638;-1.5448,1.2525,2.8006;-1.2115,2.0877,2.3729;-1.6485,1.4467,3.7379;-.7393,-2.978,1.8308;-.3259,-2.0867,1.9593;-.2968,-3.3311,1.05;.3206,-.5126,1.9403;.2324,-.3686,.9693;-.3334,.1047,2.3412;4.2252,1.462,-1.2561;4.7225,1.2842,-.45;3.5861,.7368,-1.3053;.222,2.4729,-1.005;1.1126,2.908,-.9248;-.1685,2.8039,-1.8198;-.5644,3.3845,1.5879;.3597,3.4075,1.9059;.296,.7744,-.9163;-.4681,3.1082,.659;-2.1495,-2.6764,1.405; 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 2092.8357724139 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.913e-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 0.038 sec Total time needed 0.066 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:.9919,-1.0788,-1.4987;2.3689,-.7462,-1.3479;.7037,-1.0662,-2.8798;.8164,-2.3865,-1.0101;.1364,-.1862,-.7541;-.7311,-3.9868,-2.2615;-3.2221,.268,.4292;-2.5457,.1465,-1.257;-1.5886,-.01,-1.1059;-3.1133,-2.4484,1.1194;-3.1768,-2.5486,.0886;-2.5937,.86,-1.9016;-3.2628,-1.4375,1.2981;-1.3497,-3.6209,-2.9031;-.8975,-2.8337,-3.2266;-3.4911,.0389,1.3428;-2.8259,.4788,1.9181;2.1475,3.2543,2.138;2.6524,3.6929,2.8295;2.3935,2.2974,2.1842;2.5936,3.581,-.5903;3.2067,2.8531,-.8254;2.5445,3.5588,.3859;-3.3377,-2.4729,-1.3922;-2.6282,-2.9349,-1.8911;-3.1449,-1.5208,-1.5225;2.7802,.6535,2.0742;1.9066,.2032,2.0775;3.0843,.5834,1.1638;-1.5448,1.2525,2.8006;-1.2115,2.0877,2.3729;-1.6485,1.4467,3.7379;-.7393,-2.978,1.8308;-.3259,-2.0867,1.9593;-.2968,-3.3311,1.05;.3206,-.5126,1.9403;.2324,-.3686,.9693;-.3334,.1047,2.3412;4.2252,1.462,-1.2561;4.7225,1.2842,-.45;3.5861,.7368,-1.3053;.222,2.4729,-1.005;1.1126,2.908,-.9248;-.1685,2.8039,-1.8198;-.5644,3.3845,1.5879;.3597,3.4075,1.9059;.296,.7744,-.9163;-.4681,3.1082,.659;-2.1495,-2.6764,1.405; 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 3447 GEPOL Volume 2045.0252 GEPOL Surface-area 1493.7354 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2710576] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35943451 2092.83577241 -3561.19520693 -6204.05842636 2642.86321944 -0.11910591 -2927.45387415 1459.09443964 2.00634983 91.000142527345 91.000142527345 182.000285054689 -94.322125748264 -8.223566178087 -102.545691926351 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 0.689310 -0.421963 -0.419613 -0.415829 -0.803161 0.468404 0.465879 -0.896063 0.482377 -0.910281 0.499640 0.472809 0.498572 -0.874468 0.469736 -0.937230 0.473292 -0.900453 0.468982 0.470375 -0.946473 0.454626 0.454440 -0.936343 0.465982 0.466903 -0.916781 0.467202 0.454580 -0.900828 0.478086 0.473167 -0.905924 0.476954 0.467116 -0.941092 0.482351 0.471170 -0.893161 0.469940 0.467876 -0.902879 0.469868 0.468982 -0.935314 0.459728 0.492554 0.454331 0.502623 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 4.3107 9.4220 9.4196 9.4158 8.8032 0.5316 0.5341 8.8961 0.5176 8.9103 0.5004 0.5272 0.5014 8.8745 0.5303 8.9372 0.5267 8.9005 0.5310 0.5296 8.9465 0.5454 0.5456 8.9363 0.5340 0.5331 8.9168 0.5328 0.5454 8.9008 0.5219 0.5268 8.9059 0.5230 0.5329 8.9411 0.5176 0.5288 8.8932 0.5301 0.5321 8.9029 0.5301 0.5310 8.9353 0.5403 0.5074 0.5457 0.4974 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 0.6893 -0.4220 -0.4196 -0.4158 -0.8032 0.4684 0.4659 -0.8961 0.4824 -0.9103 0.4996 0.4728 0.4986 -0.8745 0.4697 -0.9372 0.4733 -0.9005 0.4690 0.4704 -0.9465 0.4546 0.4544 -0.9363 0.4660 0.4669 -0.9168 0.4672 0.4546 -0.9008 0.4781 0.4732 -0.9059 0.4770 0.4671 -0.9411 0.4824 0.4712 -0.8932 0.4699 0.4679 -0.9029 0.4699 0.4690 -0.9353 0.4597 0.4926 0.4543 0.5026 3.6776 0.9844 0.9772 0.9796 1.8548 0.7716 0.8031 1.6962 0.7890 1.6679 0.7771 0.7630 0.7784 1.6817 0.7766 1.6303 0.8012 1.6853 0.7653 0.8039 1.6004 0.8188 0.8164 1.6288 0.8094 0.8028 1.6293 0.8070 0.7887 1.6968 0.7970 0.7615 1.6648 0.7980 0.7754 1.6592 0.7852 0.8040 1.6573 0.7646 0.7950 1.6839 0.8069 0.7650 1.6153 0.8109 0.7738 0.8133 0.7759 3.6776 0.9844 0.9772 0.9796 1.8548 0.7716 0.8031 1.6962 0.7890 1.6679 0.7771 0.7630 0.7784 1.6817 0.7766 1.6303 0.8012 1.6853 0.7653 0.8039 1.6004 0.8188 0.8164 1.6288 0.8094 0.8028 1.6293 0.8070 0.7887 1.6968 0.7970 0.7615 1.6648 0.7980 0.7754 1.6592 0.7852 0.8040 1.6573 0.7646 0.7950 1.6839 0.8069 0.7650 1.6153 0.8109 0.7738 0.8133 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 0.8607 0.9141 0.9093 0.8999 0.1396 0.1443 0.6090 0.7568 0.1243 0.6775 0.6386 0.7597 0.1286 0.5330 0.5335 0.5377 0.2445 0.2455 0.7444 0.1484 0.6576 0.1406 0.7630 0.6282 0.1289 0.1268 0.1717 0.6749 0.6860 0.1923 0.1443 0.6611 0.6726 0.6586 0.7606 0.1480 0.6075 0.7586 0.1488 0.1857 0.6348 0.7535 0.2360 0.1617 0.6308 0.6502 0.7636 0.7081 0.6108 0.7623 0.1504 0.1139 0.6838 0.7006 0 1 0 2 0 3 0 4 4 8 4 36 4 46 5 13 6 7 6 15 7 8 7 11 7 25 9 10 9 12 9 48 10 23 12 15 13 14 13 24 15 16 16 29 17 18 17 19 17 22 17 45 19 26 20 21 20 22 20 42 21 38 23 24 23 25 26 27 26 28 27 35 29 30 29 31 29 37 30 44 32 33 32 34 32 48 33 35 35 36 35 37 38 39 38 40 41 42 41 43 41 46 41 47 44 45 44 47 -0.023553742 -1468.210461771574 -9.57880 9.79638 0.21758 15.15079 -13.03766 2.11313 17.07946 -15.27360 1.80586 2.78815 7.08691 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:.9963,-1.087,-1.5072;2.3726,-.7546,-1.3541;.7087,-1.0719,-2.8873;.8198,-2.3946,-1.0209;.1416,-.1952,-.7619;-.7443,-3.9943,-2.2663;-3.2206,.2728,.4315;-2.5464,.1476,-1.2594;-1.5894,-.0124,-1.1103;-3.113,-2.4442,1.1209;-3.1838,-2.5467,.0906;-2.5934,.8607,-1.9046;-3.2625,-1.4331,1.2994;-1.3652,-3.6306,-2.9059;-.9138,-2.8455,-3.2355;-3.4869,.0428,1.3448;-2.8205,.4809,1.9204;2.1411,3.2663,2.1443;2.643,3.7084,2.836;2.3891,2.3102,2.1935;2.5953,3.5824,-.5855;3.2078,2.8545,-.8192;2.5452,3.563,.3899;-3.3449,-2.4712,-1.3909;-2.6363,-2.9353,-1.8891;-3.1521,-1.5198,-1.5225;2.7836,.6663,2.0861;1.9109,.2141,2.085;3.0912,.5979,1.1763;-1.538,1.2477,2.8015;-1.2084,2.0847,2.3743;-1.6421,1.4406,3.7389;-.7382,-2.978,1.8279;-.3225,-2.0885,1.9558;-.2969,-3.3326,1.0474;.3286,-.5142,1.9361;.2382,-.3748,.9649;-.327,.1009,2.337;4.2258,1.4628,-1.2527;4.7233,1.2836,-.4484;3.5881,.7375,-1.3033;.225,2.4686,-1.0037;1.114,2.9058,-.9209;-.1649,2.8019,-1.818;-.5699,3.3835,1.5871;.3539,3.4126,1.9063;.301,.7648,-.9222;-.4718,3.1054,.6587;-2.1475,-2.6715,1.3999; 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 2091.2580282904 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.916e-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 0.036 sec Total time needed 0.064 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:.9963,-1.087,-1.5072;2.3726,-.7546,-1.3541;.7087,-1.0719,-2.8873;.8198,-2.3946,-1.0209;.1416,-.1952,-.7619;-.7443,-3.9943,-2.2663;-3.2206,.2728,.4315;-2.5464,.1476,-1.2594;-1.5894,-.0124,-1.1103;-3.113,-2.4442,1.1209;-3.1838,-2.5467,.0906;-2.5934,.8607,-1.9046;-3.2625,-1.4331,1.2994;-1.3652,-3.6306,-2.9059;-.9138,-2.8455,-3.2355;-3.4869,.0428,1.3448;-2.8205,.4809,1.9204;2.1411,3.2663,2.1443;2.643,3.7084,2.836;2.3891,2.3102,2.1935;2.5953,3.5824,-.5855;3.2078,2.8545,-.8192;2.5452,3.563,.3899;-3.3449,-2.4712,-1.3909;-2.6363,-2.9353,-1.8891;-3.1521,-1.5198,-1.5225;2.7836,.6663,2.0861;1.9109,.2141,2.085;3.0912,.5979,1.1763;-1.538,1.2477,2.8015;-1.2084,2.0847,2.3743;-1.6421,1.4406,3.7389;-.7382,-2.978,1.8279;-.3225,-2.0885,1.9558;-.2969,-3.3326,1.0474;.3286,-.5142,1.9361;.2382,-.3748,.9649;-.327,.1009,2.337;4.2258,1.4628,-1.2527;4.7233,1.2836,-.4484;3.5881,.7375,-1.3033;.225,2.4686,-1.0037;1.114,2.9058,-.9209;-.1649,2.8019,-1.818;-.5699,3.3835,1.5871;.3539,3.4126,1.9063;.301,.7648,-.9222;-.4718,3.1054,.6587;-2.1475,-2.6715,1.3999; 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 3450 GEPOL Volume 2046.0629 GEPOL Surface-area 1496.3274 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2711761] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35910123 2091.25802829 -3559.61712952 -6200.92509960 2641.30797007 -0.11943780 -2927.46800429 1459.10890306 2.00633962 91.000149891839 91.000149891839 182.000299783679 -94.323773482097 -8.223368034303 -102.547141516400 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 0.687256 -0.422096 -0.419100 -0.415461 -0.802400 0.468446 0.465831 -0.895623 0.481763 -0.910227 0.499745 0.472810 0.498739 -0.874193 0.469872 -0.937256 0.473554 -0.900341 0.468991 0.470289 -0.946378 0.454724 0.454358 -0.936189 0.465999 0.466872 -0.916544 0.467073 0.454594 -0.900836 0.478148 0.473219 -0.905730 0.476826 0.467181 -0.940871 0.482005 0.471201 -0.893014 0.470028 0.467697 -0.902770 0.469631 0.468817 -0.935222 0.459790 0.491989 0.454259 0.502542 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 4.3127 9.4221 9.4191 9.4155 8.8024 0.5316 0.5342 8.8956 0.5182 8.9102 0.5003 0.5272 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0.0000 -0.0000 0.8613 0.9159 0.9101 0.9007 0.1387 0.1439 0.6104 0.7569 0.1237 0.6781 0.6401 0.7597 0.1283 0.5333 0.5332 0.5379 0.2442 0.2457 0.7452 0.1482 0.6567 0.1412 0.7630 0.6286 0.1286 0.1269 0.1714 0.6752 0.6864 0.1917 0.1439 0.6612 0.6729 0.6591 0.7610 0.1476 0.6072 0.7585 0.1486 0.1859 0.6352 0.7536 0.2357 0.1614 0.6317 0.6503 0.7635 0.7088 0.6117 0.7625 0.1495 0.1139 0.6836 0.7007 0 1 0 2 0 3 0 4 4 8 4 36 4 46 5 13 6 7 6 15 7 8 7 11 7 25 9 10 9 12 9 48 10 23 12 15 13 14 13 24 15 16 16 29 17 18 17 19 17 22 17 45 19 26 20 21 20 22 20 42 21 38 23 24 23 25 26 27 26 28 27 35 29 30 29 31 29 37 30 44 32 33 32 34 32 48 33 35 35 36 35 37 38 39 38 40 41 42 41 43 41 46 41 47 44 45 44 47 -0.023513227 -1468.210481033439 -9.62616 9.82348 0.19732 15.22637 -13.10367 2.12269 17.15329 -15.34113 1.81216 2.79798 7.11189 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:.9963,-1.087,-1.5072;2.3726,-.7546,-1.3541;.7087,-1.0719,-2.8873;.8198,-2.3946,-1.0209;.1416,-.1952,-.7619;-.7443,-3.9943,-2.2663;-3.2206,.2728,.4315;-2.5464,.1476,-1.2594;-1.5894,-.0124,-1.1103;-3.113,-2.4442,1.1209;-3.1838,-2.5467,.0906;-2.5934,.8607,-1.9046;-3.2625,-1.4331,1.2994;-1.3652,-3.6306,-2.9059;-.9138,-2.8455,-3.2355;-3.4869,.0428,1.3448;-2.8205,.4809,1.9204;2.1411,3.2663,2.1443;2.643,3.7084,2.836;2.3891,2.3102,2.1935;2.5953,3.5824,-.5855;3.2078,2.8545,-.8192;2.5452,3.563,.3899;-3.3449,-2.4712,-1.3909;-2.6363,-2.9353,-1.8891;-3.1521,-1.5198,-1.5225;2.7836,.6663,2.0861;1.9109,.2141,2.085;3.0912,.5979,1.1763;-1.538,1.2477,2.8015;-1.2084,2.0847,2.3743;-1.6421,1.4406,3.7389;-.7382,-2.978,1.8279;-.3225,-2.0885,1.9558;-.2969,-3.3326,1.0474;.3286,-.5142,1.9361;.2382,-.3748,.9649;-.327,.1009,2.337;4.2258,1.4628,-1.2527;4.7233,1.2836,-.4484;3.5881,.7375,-1.3033;.225,2.4686,-1.0037;1.114,2.9058,-.9209;-.1649,2.8019,-1.818;-.5699,3.3835,1.5871;.3539,3.4126,1.9063;.301,.7648,-.9222;-.4718,3.1054,.6587;-2.1475,-2.6715,1.3999; 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 2091.2580282904 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.916e-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 0.038 sec Total time needed 0.066 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:.9963,-1.087,-1.5072;2.3726,-.7546,-1.3541;.7087,-1.0719,-2.8873;.8198,-2.3946,-1.0209;.1416,-.1952,-.7619;-.7443,-3.9943,-2.2663;-3.2206,.2728,.4315;-2.5464,.1476,-1.2594;-1.5894,-.0124,-1.1103;-3.113,-2.4442,1.1209;-3.1838,-2.5467,.0906;-2.5934,.8607,-1.9046;-3.2625,-1.4331,1.2994;-1.3652,-3.6306,-2.9059;-.9138,-2.8455,-3.2355;-3.4869,.0428,1.3448;-2.8205,.4809,1.9204;2.1411,3.2663,2.1443;2.643,3.7084,2.836;2.3891,2.3102,2.1935;2.5953,3.5824,-.5855;3.2078,2.8545,-.8192;2.5452,3.563,.3899;-3.3449,-2.4712,-1.3909;-2.6363,-2.9353,-1.8891;-3.1521,-1.5198,-1.5225;2.7836,.6663,2.0861;1.9109,.2141,2.085;3.0912,.5979,1.1763;-1.538,1.2477,2.8015;-1.2084,2.0847,2.3743;-1.6421,1.4406,3.7389;-.7382,-2.978,1.8279;-.3225,-2.0885,1.9558;-.2969,-3.3326,1.0474;.3286,-.5142,1.9361;.2382,-.3748,.9649;-.327,.1009,2.337;4.2258,1.4628,-1.2527;4.7233,1.2836,-.4484;3.5881,.7375,-1.3033;.225,2.4686,-1.0037;1.114,2.9058,-.9209;-.1649,2.8019,-1.818;-.5699,3.3835,1.5871;.3539,3.4126,1.9063;.301,.7648,-.9222;-.4718,3.1054,.6587;-2.1475,-2.6715,1.3999; 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 3450 GEPOL Volume 2046.0629 GEPOL Surface-area 1496.3274 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2712784] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35907698 2091.25802829 -3559.61710527 -6200.92356938 2641.30646411 -0.11943682 -2927.46606800 1459.10699101 2.00634092 91.000149889367 91.000149889367 182.000299778734 -94.323723698389 -8.223365502240 -102.547089200629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4425 -681.3098 -681.2543 -531.2866 -530.5383 -530.4992 -530.4829 -530.4038 -530.3966 -530.3105 -530.2844 -530.2295 -530.2254 -530.1962 -530.1481 -530.0067 -529.8405 -529.8215 -191.6950 -35.2571 -33.9830 -33.9158 -31.7660 -30.6683 -30.6160 -30.5169 -30.4779 -30.4165 -30.3438 -30.2949 -30.0998 -30.0952 -29.8588 -29.7697 -29.6957 -29.5466 -29.3336 -17.1495 -17.1289 -16.8372 -16.3647 -16.2951 -16.2050 -16.1915 -16.1632 -16.1116 -16.0976 -16.0900 -15.9917 -15.9427 -15.8929 -15.7797 -15.7127 -15.5772 -14.8743 -14.7791 -13.5957 -13.5016 -13.4057 -13.1054 -12.9645 -12.8346 -12.7523 -12.6926 -12.6488 -12.5711 -12.3257 -12.2317 -12.1726 -12.0859 -12.0081 -11.8538 -11.6932 -11.5971 -11.4407 -11.2537 -10.8034 -10.4575 -10.3593 -10.3161 -10.2892 -10.2089 -10.2002 -10.1814 -10.1418 -10.1046 -10.0607 -9.9589 -9.9185 -9.8328 -9.7320 2.3514 3.0148 3.5677 3.8356 4.2242 4.5648 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46.9600 47.2361 47.5313 47.6773 47.8961 47.9618 48.0178 48.1064 48.1172 48.2010 48.2134 48.2374 48.2841 48.3046 48.3665 48.3712 48.4217 48.4406 48.4954 48.5124 48.5256 48.5866 48.6324 48.6484 48.6673 48.7715 48.8115 48.8714 48.8853 48.9671 48.9955 49.1023 49.1617 49.2508 49.3544 49.4096 49.6064 49.6705 49.8801 50.3240 50.6034 50.7428 50.8927 51.1585 51.5653 51.5752 52.3336 52.4784 52.9069 53.2434 53.4393 53.5592 54.0547 54.1230 54.4179 54.8767 55.0318 55.2340 55.4672 55.5859 56.6868 57.2816 63.6548 65.2102 66.4450 66.9853 67.5199 68.1303 68.3530 68.6396 68.7684 69.2966 69.6388 69.7235 69.9936 70.1562 70.3011 70.7921 71.2230 72.4248 72.5855 73.4322 73.8181 74.3828 74.5239 74.7130 74.8158 75.0016 75.2243 75.2796 75.4146 75.7274 75.8050 76.2359 76.7777 78.1769 78.7319 85.2960 87.1725 89.1095 89.2468 271.0261 687.6838 688.4910 689.5994 690.4132 690.9296 692.4454 693.0309 695.0602 695.1229 695.5834 696.1284 696.5547 697.0880 697.6187 698.6217 890.7679 890.9242 898.8950 -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 0.687274 -0.422132 -0.419105 -0.415472 -0.802330 0.468448 0.465815 -0.895643 0.481725 -0.910234 0.499744 0.472824 0.498740 -0.874155 0.469853 -0.937201 0.473548 -0.900367 0.469010 0.470291 -0.946289 0.454676 0.454333 -0.936136 0.465970 0.466866 -0.916565 0.467060 0.454612 -0.900832 0.478143 0.473226 -0.905685 0.476812 0.467170 -0.940841 0.481983 0.471196 -0.892904 0.470003 0.467635 -0.902768 0.469611 0.468796 -0.935235 0.459810 0.491942 0.454256 0.502519 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 4.3127 9.4221 9.4191 9.4155 8.8023 0.5316 0.5342 8.8956 0.5183 8.9102 0.5003 0.5272 0.5013 8.8742 0.5301 8.9372 0.5265 8.9004 0.5310 0.5297 8.9463 0.5453 0.5457 8.9361 0.5340 0.5331 8.9166 0.5329 0.5454 8.9008 0.5219 0.5268 8.9057 0.5232 0.5328 8.9408 0.5180 0.5288 8.8929 0.5300 0.5324 8.9028 0.5304 0.5312 8.9352 0.5402 0.5081 0.5457 0.4975 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 0.6873 -0.4221 -0.4191 -0.4155 -0.8023 0.4684 0.4658 -0.8956 0.4817 -0.9102 0.4997 0.4728 0.4987 -0.8742 0.4699 -0.9372 0.4735 -0.9004 0.4690 0.4703 -0.9463 0.4547 0.4543 -0.9361 0.4660 0.4669 -0.9166 0.4671 0.4546 -0.9008 0.4781 0.4732 -0.9057 0.4768 0.4672 -0.9408 0.4820 0.4712 -0.8929 0.4700 0.4676 -0.9028 0.4696 0.4688 -0.9352 0.4598 0.4919 0.4543 0.5025 3.6805 0.9838 0.9776 0.9798 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