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:-.2298,-1.8495,-1.373;.2772,-.9343,-2.3239;-1.452,-2.3564,-1.8241;.6834,-2.9348,-1.2912;-.4121,-1.2269,-.0766;.6014,3.6218,-3.7689;-1.5575,2.0531,1.4832;.1892,4.9462,-.9449;.0522,4.6356,-1.868;-2.7383,-.361,.6299;-3.1815,-.051,-.2348;-.5445,5.5493,-.7821;-2.5211,.4907,1.2587;-.2622,3.8931,-3.4439;-.6695,3.0641,-3.122;-2.1479,1.5273,2.0697;-1.5646,1.0903,2.7451;2.0566,.2486,3.1307;2.8081,.6689,3.5571;2.2566,-.7198,3.0989;3.4057,-.0713,-1.0954;2.9025,-.1835,-1.9076;3.4218,-.9645,-.6997;-3.6918,.3877,-1.6278;-3.7024,-.4263,-2.1445;-2.8934,.8749,-1.9427;2.3741,-2.4033,2.8699;2.7029,-2.4816,1.9567;1.414,-2.56,2.7912;-.6706,.1369,3.8067;-.7611,-.7586,3.4381;.2766,.3284,3.684;-.3949,-2.4075,2.475;-.9718,-3.177,2.4995;-.4081,-2.1002,1.5489;3.1191,-2.5472,.1475;3.7318,-3.2448,-.1074;2.2851,-2.769,-.2926;-1.3534,1.6217,-2.2392;-1.0905,1.9322,-1.3364;-.7818,.8607,-2.4113;-.5503,2.5803,.1545;-.2453,3.4719,-.1355;.2493,2.0256,.2877;1.3622,.727,.5478;1.6699,.6038,1.4721;.2487,-.522,.1341;2.1325,.542,-.0304;-1.8435,-.7387,.3516; 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 2100.3234328657 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 1.793e-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 0.044 sec Total time needed 0.073 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.2298,-1.8495,-1.373;.2772,-.9343,-2.3239;-1.452,-2.3564,-1.8241;.6834,-2.9348,-1.2912;-.4121,-1.2269,-.0766;.6014,3.6218,-3.7689;-1.5575,2.0531,1.4832;.1892,4.9462,-.9449;.0522,4.6356,-1.868;-2.7383,-.361,.6299;-3.1815,-.051,-.2348;-.5445,5.5493,-.7821;-2.5211,.4907,1.2587;-.2622,3.8931,-3.4439;-.6695,3.0641,-3.122;-2.1479,1.5273,2.0697;-1.5646,1.0903,2.7451;2.0566,.2486,3.1307;2.8081,.6689,3.5571;2.2566,-.7198,3.0989;3.4057,-.0713,-1.0954;2.9025,-.1835,-1.9076;3.4218,-.9645,-.6997;-3.6918,.3877,-1.6278;-3.7024,-.4263,-2.1445;-2.8934,.8749,-1.9427;2.3741,-2.4033,2.8699;2.7029,-2.4816,1.9567;1.414,-2.56,2.7912;-.6706,.1369,3.8067;-.7611,-.7586,3.4381;.2766,.3284,3.684;-.3949,-2.4075,2.475;-.9718,-3.177,2.4995;-.4081,-2.1002,1.5489;3.1191,-2.5472,.1475;3.7318,-3.2448,-.1074;2.2851,-2.769,-.2926;-1.3534,1.6217,-2.2392;-1.0905,1.9322,-1.3364;-.7818,.8607,-2.4113;-.5503,2.5803,.1545;-.2453,3.4719,-.1355;.2493,2.0256,.2877;1.3622,.727,.5478;1.6699,.6038,1.4721;.2487,-.522,.1341;2.1325,.542,-.0304;-1.8435,-.7387,.3516; 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 3398 GEPOL Volume 2039.6683 GEPOL Surface-area 1484.6421 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2613364] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36370617 2100.32343287 -3568.68713904 -6219.44747176 2650.76033272 -0.10701538 -2927.46880839 1459.10510221 2.00634540 90.999972053225 90.999972053225 181.999944106451 -94.322498943186 -8.224851736909 -102.547350680095 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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47.1199 47.2171 47.5538 47.7375 47.8370 47.9033 48.0091 48.0431 48.1094 48.1474 48.1899 48.2460 48.2809 48.2934 48.3453 48.3841 48.4522 48.4732 48.5177 48.5803 48.6020 48.6205 48.6513 48.6980 48.7253 48.7889 48.8283 48.8739 48.9315 48.9662 49.1141 49.1460 49.1964 49.2965 49.3877 49.4184 49.6968 49.9140 50.1382 50.2699 50.8244 51.1106 51.3943 51.4719 51.8056 52.3519 52.6518 52.8693 53.1691 53.3632 53.6420 53.6911 53.9120 54.2440 54.3036 54.7109 55.0684 55.2942 55.5541 55.9631 56.3165 57.4425 63.1618 66.2723 66.6215 67.4359 67.6285 67.8673 68.2139 68.3308 68.6434 68.7374 69.4483 69.6496 70.0975 70.1599 70.8818 71.3528 71.8859 72.5181 73.3944 73.5637 73.7013 73.8591 74.0037 74.1476 74.2544 74.3903 74.6892 74.7926 74.8648 75.2349 75.5855 75.7427 76.4573 78.3310 80.2163 85.0892 87.8192 88.9988 89.3125 270.8761 687.5847 688.3303 689.1818 690.9473 691.4358 692.6252 693.8204 693.8833 694.4166 695.4154 695.9495 696.3548 697.2269 698.0222 699.2630 890.3381 891.1014 899.0129 -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 0.705575 -0.420518 -0.406215 -0.419591 -0.816169 0.460677 0.474323 -0.911724 0.457361 -0.920295 0.497423 0.460267 0.503577 -0.907520 0.462431 -0.937677 0.474062 -0.899283 0.471368 0.468095 -0.904846 0.460001 0.461801 -0.900507 0.470815 0.475178 -0.937334 0.456467 0.455587 -0.927843 0.453611 0.458860 -0.891886 0.470667 0.478699 -0.877387 0.478369 0.480688 -0.911944 0.470857 0.470343 -0.938671 0.466645 0.475416 -0.935665 0.471461 0.492329 0.464330 0.517792 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 4.2944 9.4205 9.4062 9.4196 8.8162 0.5393 0.5257 8.9117 0.5426 8.9203 0.5026 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0.8720 0.9528 0.8639 0.8748 0.1139 0.6047 0.1819 0.7737 0.6539 0.1431 0.6632 0.7740 0.1659 0.1536 0.5571 0.4673 0.5615 0.2245 0.2985 0.6802 0.1258 0.6264 0.1756 0.7607 0.6256 0.1151 0.1488 0.1782 0.7675 0.6820 0.1592 0.1256 0.7602 0.6473 0.1483 0.6968 0.6919 0.1153 0.1218 0.7080 0.6956 0.1048 0.7627 0.6631 0.7562 0.6829 0.6297 0.7170 0.1688 0.6415 0.6479 0.1390 0.6482 0.1606 0.6500 0 1 0 2 0 3 0 4 4 34 4 46 4 48 5 13 6 15 6 41 7 8 7 11 7 42 8 13 9 10 9 12 9 48 10 23 12 15 13 14 14 38 15 16 16 29 17 18 17 19 17 31 17 45 19 26 20 21 20 22 20 47 22 35 23 24 23 25 25 38 26 27 26 28 27 35 28 32 29 30 29 31 30 32 32 33 32 34 35 36 35 37 38 39 38 40 39 41 41 42 41 43 43 44 44 45 44 46 44 47 -0.023910747 -1468.211386941479 4.63697 -2.59836 2.03861 18.74635 -19.23983 -0.49348 15.55608 -15.69738 -0.14130 2.10224 5.34346 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:-.2265,-1.8446,-1.371;.2775,-.9232,-2.3185;-1.4459,-2.3536,-1.8242;.6947,-2.923,-1.2928;-.4106,-1.2256,-.074;.6019,3.6173,-3.7653;-1.5568,2.0482,1.4796;.1889,4.944,-.9432;.0538,4.635,-1.8666;-2.741,-.3639,.6285;-3.1817,-.0454,-.2345;-.5448,5.5453,-.7811;-2.528,.4825,1.2666;-.2621,3.8899,-3.4414;-.672,3.0623,-3.1211;-2.1471,1.5258,2.0697;-1.5597,1.0893,2.7426;2.0556,.2521,3.1298;2.8104,.675,3.5503;2.2629,-.7149,3.087;3.4037,-.0716,-1.0968;2.9015,-.1875,-1.9098;3.4203,-.9637,-.6984;-3.6923,.3919,-1.6267;-3.7104,-.4203,-2.146;-2.8912,.8722,-1.9434;2.3673,-2.4004,2.8708;2.6986,-2.4848,1.9583;1.4081,-2.5594,2.7886;-.669,.1363,3.806;-.761,-.7587,3.4371;.279,.325,3.6835;-.3992,-2.4094,2.477;-.9769,-3.1786,2.5015;-.4135,-2.1014,1.5507;3.1221,-2.5461,.1497;3.7322,-3.2464,-.1045;2.2871,-2.7664,-.2903;-1.3538,1.6193,-2.2411;-1.0954,1.9318,-1.3378;-.777,.8627,-2.4098;-.55,2.576,.1518;-.2444,3.4683,-.1356;.2499,2.0213,.2851;1.3622,.7258,.5473;1.6729,.604,1.4713;.2509,-.5221,.1397;2.1311,.5373,-.0341;-1.8415,-.735,.35; 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 2101.2796340631 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 1.790e-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 0.061 sec Total time needed 0.090 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:-.2265,-1.8446,-1.371;.2775,-.9232,-2.3185;-1.4459,-2.3536,-1.8242;.6947,-2.923,-1.2928;-.4106,-1.2256,-.074;.6019,3.6173,-3.7653;-1.5568,2.0482,1.4796;.1889,4.944,-.9432;.0538,4.635,-1.8666;-2.741,-.3639,.6285;-3.1817,-.0454,-.2345;-.5448,5.5453,-.7811;-2.528,.4825,1.2666;-.2621,3.8899,-3.4414;-.672,3.0623,-3.1211;-2.1471,1.5258,2.0697;-1.5597,1.0893,2.7426;2.0556,.2521,3.1298;2.8104,.675,3.5503;2.2629,-.7149,3.087;3.4037,-.0716,-1.0968;2.9015,-.1875,-1.9098;3.4203,-.9637,-.6984;-3.6923,.3919,-1.6267;-3.7104,-.4203,-2.146;-2.8912,.8722,-1.9434;2.3673,-2.4004,2.8708;2.6986,-2.4848,1.9583;1.4081,-2.5594,2.7886;-.669,.1363,3.806;-.761,-.7587,3.4371;.279,.325,3.6835;-.3992,-2.4094,2.477;-.9769,-3.1786,2.5015;-.4135,-2.1014,1.5507;3.1221,-2.5461,.1497;3.7322,-3.2464,-.1045;2.2871,-2.7664,-.2903;-1.3538,1.6193,-2.2411;-1.0954,1.9318,-1.3378;-.777,.8627,-2.4098;-.55,2.576,.1518;-.2444,3.4683,-.1356;.2499,2.0213,.2851;1.3622,.7258,.5473;1.6729,.604,1.4713;.2509,-.5221,.1397;2.1311,.5373,-.0341;-1.8415,-.735,.35; 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 3392 GEPOL Volume 2039.0115 GEPOL Surface-area 1483.4792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2614247] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36411714 2101.27963406 -3569.64375120 -6221.36564577 2651.72189457 -0.10702832 -2927.46750897 1459.10339184 2.00634686 90.999983684921 90.999983684921 181.999967369842 -94.321966506999 -8.225101007039 -102.547067514039 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 0.705058 -0.421026 -0.405314 -0.419170 -0.815746 0.460621 0.474036 -0.911596 0.457335 -0.920505 0.497502 0.460215 0.503509 -0.907710 0.462502 -0.937988 0.473861 -0.899293 0.471548 0.468309 -0.904654 0.460127 0.461892 -0.900636 0.470825 0.475387 -0.937257 0.456403 0.455573 -0.927998 0.453596 0.458938 -0.891836 0.470777 0.478733 -0.877681 0.478322 0.480788 -0.912395 0.470962 0.470342 -0.938749 0.466632 0.475536 -0.936135 0.471551 0.492628 0.464531 0.517647 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 4.2949 9.4210 9.4053 9.4192 8.8157 0.5394 0.5260 8.9116 0.5427 8.9205 0.5025 0.5398 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0.0000 0.0000 0.8700 0.9543 0.8638 0.8754 0.1139 0.6037 0.1827 0.7738 0.6540 0.1434 0.6634 0.7740 0.1658 0.1534 0.5568 0.4682 0.5606 0.2246 0.2980 0.6800 0.1260 0.6262 0.1758 0.7605 0.6251 0.1155 0.1494 0.1784 0.7673 0.6817 0.1600 0.1259 0.7604 0.6469 0.1486 0.6968 0.6917 0.1153 0.1221 0.7079 0.6952 0.1048 0.7626 0.6631 0.7563 0.6823 0.6296 0.7162 0.1688 0.6416 0.6474 0.1394 0.6474 0.1614 0.6488 0 1 0 2 0 3 0 4 4 34 4 46 4 48 5 13 6 15 6 41 7 8 7 11 7 42 8 13 9 10 9 12 9 48 10 23 12 15 13 14 14 38 15 16 16 29 17 18 17 19 17 31 17 45 19 26 20 21 20 22 20 47 22 35 23 24 23 25 25 38 26 27 26 28 27 35 28 32 29 30 29 31 30 32 32 33 32 34 35 36 35 37 38 39 38 40 39 41 41 42 41 43 43 44 44 45 44 46 44 47 -0.023932426 -1468.211538914162 4.59429 -2.55274 2.04155 18.66688 -19.19083 -0.52394 15.53238 -15.68769 -0.15531 2.11343 5.37191 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:-.2175,-1.8313,-1.3664;.2794,-.8978,-2.3087;-1.4297,-2.3485,-1.8244;.7199,-2.8955,-1.2942;-.4089,-1.2208,-.0679;.6032,3.608,-3.7585;-1.5548,2.0407,1.4781;.1893,4.9382,-.9395;.0553,4.6308,-1.8628;-2.7443,-.3691,.6291;-3.1884,-.0538,-.2339;-.5448,5.5368,-.7775;-2.5313,.482,1.2603;-.2615,3.8829,-3.4376;-.6755,3.0576,-3.1183;-2.1467,1.5229,2.071;-1.5544,1.0841,2.7396;2.0567,.2595,3.1222;2.8188,.6826,3.5328;2.2593,-.7096,3.084;3.3977,-.0737,-1.0995;2.8985,-.197,-1.9142;3.4189,-.9645,-.6981;-3.6942,.4018,-1.6205;-3.7278,-.404,-2.149;-2.8894,.8728,-1.9407;2.3559,-2.3938,2.8701;2.6891,-2.4856,1.9582;1.3973,-2.5538,2.7845;-.6632,.1355,3.8033;-.7584,-.7598,3.4361;.2855,.3204,3.6783;-.4084,-2.4135,2.4804;-.9881,-3.1817,2.5053;-.4246,-2.1044,1.5539;3.1286,-2.5443,.1544;3.7336,-3.2503,-.0985;2.2921,-2.7608,-.2862;-1.3554,1.6151,-2.2435;-1.0989,1.9276,-1.3399;-.7726,.864,-2.4109;-.5508,2.5666,.1484;-.2443,3.4596,-.1356;.2496,2.0112,.2799;1.363,.7231,.5441;1.6788,.6053,1.4678;.2535,-.5197,.1528;2.1294,.5292,-.0423;-1.8385,-.7321,.349; 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 2103.6018504424 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 1.784e-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 0.024 sec Total time needed 0.053 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:-.2175,-1.8313,-1.3664;.2794,-.8978,-2.3087;-1.4297,-2.3485,-1.8244;.7199,-2.8955,-1.2942;-.4089,-1.2208,-.0679;.6032,3.608,-3.7585;-1.5548,2.0407,1.4781;.1893,4.9382,-.9395;.0553,4.6308,-1.8628;-2.7443,-.3691,.6291;-3.1884,-.0538,-.2339;-.5448,5.5368,-.7775;-2.5313,.482,1.2603;-.2615,3.8829,-3.4376;-.6755,3.0576,-3.1183;-2.1467,1.5229,2.071;-1.5544,1.0841,2.7396;2.0567,.2595,3.1222;2.8188,.6826,3.5328;2.2593,-.7096,3.084;3.3977,-.0737,-1.0995;2.8985,-.197,-1.9142;3.4189,-.9645,-.6981;-3.6942,.4018,-1.6205;-3.7278,-.404,-2.149;-2.8894,.8728,-1.9407;2.3559,-2.3938,2.8701;2.6891,-2.4856,1.9582;1.3973,-2.5538,2.7845;-.6632,.1355,3.8033;-.7584,-.7598,3.4361;.2855,.3204,3.6783;-.4084,-2.4135,2.4804;-.9881,-3.1817,2.5053;-.4246,-2.1044,1.5539;3.1286,-2.5443,.1544;3.7336,-3.2503,-.0985;2.2921,-2.7608,-.2862;-1.3554,1.6151,-2.2435;-1.0989,1.9276,-1.3399;-.7726,.864,-2.4109;-.5508,2.5666,.1484;-.2443,3.4596,-.1356;.2496,2.0112,.2799;1.363,.7231,.5441;1.6788,.6053,1.4678;.2535,-.5197,.1528;2.1294,.5292,-.0423;-1.8385,-.7321,.349; 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 3388 GEPOL Volume 2036.9622 GEPOL Surface-area 1480.1430 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2615437] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36473469 2103.60185044 -3571.96658513 -6226.02389682 2654.05731169 -0.10697202 -2927.46709512 1459.10236043 2.00634799 90.999998930738 90.999998930738 181.999997861476 -94.321636345888 -8.225741462602 -102.547377808490 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 0.704341 -0.422235 -0.403544 -0.418544 -0.815297 0.460475 0.473681 -0.911457 0.457262 -0.920374 0.497602 0.460200 0.502814 -0.908114 0.462652 -0.938382 0.473393 -0.899238 0.471894 0.468754 -0.904207 0.460382 0.462082 -0.901036 0.470890 0.475597 -0.937407 0.456278 0.455654 -0.928203 0.453670 0.459033 -0.891705 0.471010 0.478876 -0.878344 0.478204 0.481059 -0.913405 0.471099 0.470547 -0.938946 0.466519 0.475815 -0.937335 0.471862 0.493454 0.465077 0.517597 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 4.2957 9.4222 9.4035 9.4185 8.8153 0.5395 0.5263 8.9115 0.5427 8.9204 0.5024 0.5398 0.4972 8.9081 0.5373 8.9384 0.5266 8.8992 0.5281 0.5312 8.9042 0.5396 0.5379 8.9010 0.5291 0.5244 8.9374 0.5437 0.5443 8.9282 0.5463 0.5410 8.8917 0.5290 0.5211 8.8783 0.5218 0.5189 8.9134 0.5289 0.5295 8.9389 0.5335 0.5242 8.9373 0.5281 0.5065 0.5349 0.4824 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 0.7043 -0.4222 -0.4035 -0.4185 -0.8153 0.4605 0.4737 -0.9115 0.4573 -0.9204 0.4976 0.4602 0.5028 -0.9081 0.4627 -0.9384 0.4734 -0.8992 0.4719 0.4688 -0.9042 0.4604 0.4621 -0.9010 0.4709 0.4756 -0.9374 0.4563 0.4557 -0.9282 0.4537 0.4590 -0.8917 0.4710 0.4789 -0.8783 0.4782 0.4811 -0.9134 0.4711 0.4705 -0.9389 0.4665 0.4758 -0.9373 0.4719 0.4935 0.4651 0.5176 3.6563 0.9831 0.9935 0.9893 1.8422 0.7724 0.8009 1.6326 0.8177 1.6587 0.7829 0.7722 0.7673 1.6357 0.8075 1.6346 0.8039 1.6892 0.7631 0.8061 1.6454 0.7773 0.8077 1.6701 0.7651 0.7968 1.6102 0.8122 0.8132 1.6222 0.8122 0.8098 1.6929 0.7638 0.7876 1.7162 0.7567 0.7813 1.6821 0.8040 0.7876 1.6582 0.8114 0.7925 1.6561 0.8022 0.7775 0.8111 0.7569 3.6563 0.9831 0.9935 0.9893 1.8422 0.7724 0.8009 1.6326 0.8177 1.6587 0.7829 0.7722 0.7673 1.6357 0.8075 1.6346 0.8039 1.6892 0.7631 0.8061 1.6454 0.7773 0.8077 1.6701 0.7651 0.7968 1.6102 0.8122 0.8132 1.6222 0.8122 0.8098 1.6929 0.7638 0.7876 1.7162 0.7567 0.7813 1.6821 0.8040 0.7876 1.6582 0.8114 0.7925 1.6561 0.8022 0.7775 0.8111 0.7569 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8657 0.9572 0.8630 0.8769 0.1135 0.6015 0.1841 0.7739 0.6542 0.1435 0.6638 0.7741 0.1656 0.1532 0.5567 0.4701 0.5589 0.2246 0.2969 0.6795 0.1265 0.6262 0.1763 0.7601 0.6240 0.1162 0.1508 0.1788 0.7668 0.6811 0.1618 0.1263 0.7607 0.6461 0.1492 0.6966 0.6911 0.1158 0.1227 0.7077 0.6945 0.1050 0.7623 0.6631 0.7564 0.6807 0.6292 0.7142 0.1691 0.6419 0.6463 0.1402 0.6457 0.1629 0.6465 0 1 0 2 0 3 0 4 4 34 4 46 4 48 5 13 6 15 6 41 7 8 7 11 7 42 8 13 9 10 9 12 9 48 10 23 12 15 13 14 14 38 15 16 16 29 17 18 17 19 17 31 17 45 19 26 20 21 20 22 20 47 22 35 23 24 23 25 25 38 26 27 26 28 27 35 28 32 29 30 29 31 30 32 32 33 32 34 35 36 35 37 38 39 38 40 39 41 41 42 41 43 43 44 44 45 44 46 44 47 -0.023985400 -1468.211583740577 4.46926 -2.44210 2.02716 18.47775 -19.07387 -0.59611 15.48129 -15.66323 -0.18193 2.12081 5.39068 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:-.2072,-1.8171,-1.3622;.2847,-.8766,-2.3026;-1.4119,-2.3443,-1.8248;.7419,-2.871,-1.2912;-.4091,-1.2128,-.0629;.6045,3.6003,-3.7536;-1.5522,2.0322,1.4762;.1906,4.9321,-.9359;.0556,4.6242,-1.8589;-2.7468,-.3732,.6269;-3.1881,-.0487,-.2346;-.5448,5.5292,-.7726;-2.5365,.4722,1.2648;-.2606,3.877,-3.4358;-.6769,3.0529,-3.1158;-2.1467,1.5191,2.071;-1.5548,1.0808,2.7405;2.0595,.2641,3.1134;2.8255,.6855,3.5179;2.2552,-.707,3.0813;3.3911,-.0774,-1.1017;2.8941,-.206,-1.9169;3.4198,-.9681,-.6999;-3.6994,.4084,-1.6166;-3.7389,-.3936,-2.1503;-2.893,.8776,-1.9367;2.3461,-2.3888,2.8693;2.6803,-2.4813,1.9579;1.387,-2.5475,2.7827;-.6569,.1354,3.7994;-.7533,-.7614,3.4359;.2915,.3204,3.6702;-.4179,-2.4165,2.4814;-.999,-3.1835,2.5065;-.4338,-2.107,1.5551;3.1342,-2.5442,.1603;3.7355,-3.2535,-.0918;2.2975,-2.7555,-.2832;-1.3596,1.6128,-2.2454;-1.0997,1.9232,-1.3418;-.7761,.8623,-2.4151;-.5512,2.5574,.1459;-.2447,3.4511,-.1355;.2497,2.0017,.2761;1.3654,.7213,.5404;1.6829,.6064,1.4644;.2542,-.5133,.1639;2.1304,.5245,-.0479;-1.8373,-.7306,.3472; 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 2105.7598420923 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 1.779e-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 0.105 sec Total time needed 0.135 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:-.2072,-1.8171,-1.3622;.2847,-.8766,-2.3026;-1.4119,-2.3443,-1.8248;.7419,-2.871,-1.2912;-.4091,-1.2128,-.0629;.6045,3.6003,-3.7536;-1.5522,2.0322,1.4762;.1906,4.9321,-.9359;.0556,4.6242,-1.8589;-2.7468,-.3732,.6269;-3.1881,-.0487,-.2346;-.5448,5.5292,-.7726;-2.5365,.4722,1.2648;-.2606,3.877,-3.4358;-.6769,3.0529,-3.1158;-2.1467,1.5191,2.071;-1.5548,1.0808,2.7405;2.0595,.2641,3.1134;2.8255,.6855,3.5179;2.2552,-.707,3.0813;3.3911,-.0774,-1.1017;2.8941,-.206,-1.9169;3.4198,-.9681,-.6999;-3.6994,.4084,-1.6166;-3.7389,-.3936,-2.1503;-2.893,.8776,-1.9367;2.3461,-2.3888,2.8693;2.6803,-2.4813,1.9579;1.387,-2.5475,2.7827;-.6569,.1354,3.7994;-.7533,-.7614,3.4359;.2915,.3204,3.6702;-.4179,-2.4165,2.4814;-.999,-3.1835,2.5065;-.4338,-2.107,1.5551;3.1342,-2.5442,.1603;3.7355,-3.2535,-.0918;2.2975,-2.7555,-.2832;-1.3596,1.6128,-2.2454;-1.0997,1.9232,-1.3418;-.7761,.8623,-2.4151;-.5512,2.5574,.1459;-.2447,3.4511,-.1355;.2497,2.0017,.2761;1.3654,.7213,.5404;1.6829,.6064,1.4644;.2542,-.5133,.1639;2.1304,.5245,-.0479;-1.8373,-.7306,.3472; 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 3384 GEPOL Volume 2034.9305 GEPOL Surface-area 1476.9545 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2616645] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36519971 2105.75984209 -3574.12504180 -6230.33897693 2656.21393513 -0.10682983 -2927.46775472 1459.10255502 2.00634818 91.000008455313 91.000008455313 182.000016910625 -94.321870869690 -8.226364171662 -102.548235041352 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 0.704363 -0.423213 -0.402380 -0.418295 -0.815562 0.460337 0.473273 -0.911493 0.457196 -0.920406 0.497573 0.460280 0.502386 -0.908410 0.462742 -0.938968 0.473200 -0.899227 0.472063 0.469061 -0.903798 0.460593 0.462156 -0.901235 0.471000 0.475876 -0.937658 0.456374 0.455748 -0.928555 0.453736 0.459145 -0.891526 0.471232 0.479100 -0.879061 0.478043 0.481310 -0.914291 0.471231 0.470903 -0.939094 0.466434 0.476183 -0.938380 0.472247 0.494296 0.465690 0.517783 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 4.2956 9.4232 9.4024 9.4183 8.8156 0.5397 0.5267 8.9115 0.5428 8.9204 0.5024 0.5397 0.4976 8.9084 0.5373 8.9390 0.5268 8.8992 0.5279 0.5309 8.9038 0.5394 0.5378 8.9012 0.5290 0.5241 8.9377 0.5436 0.5443 8.9286 0.5463 0.5409 8.8915 0.5288 0.5209 8.8791 0.5220 0.5187 8.9143 0.5288 0.5291 8.9391 0.5336 0.5238 8.9384 0.5278 0.5057 0.5343 0.4822 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 0.7044 -0.4232 -0.4024 -0.4183 -0.8156 0.4603 0.4733 -0.9115 0.4572 -0.9204 0.4976 0.4603 0.5024 -0.9084 0.4627 -0.9390 0.4732 -0.8992 0.4721 0.4691 -0.9038 0.4606 0.4622 -0.9012 0.4710 0.4759 -0.9377 0.4564 0.4557 -0.9286 0.4537 0.4591 -0.8915 0.4712 0.4791 -0.8791 0.4780 0.4813 -0.9143 0.4712 0.4709 -0.9391 0.4664 0.4762 -0.9384 0.4722 0.4943 0.4657 0.5178 3.6557 0.9822 0.9949 0.9899 1.8418 0.7725 0.8013 1.6325 0.8177 1.6588 0.7828 0.7721 0.7681 1.6353 0.8074 1.6339 0.8041 1.6897 0.7630 0.8057 1.6465 0.7774 0.8076 1.6698 0.7648 0.7965 1.6101 0.8123 0.8132 1.6218 0.8122 0.8098 1.6933 0.7636 0.7872 1.7156 0.7568 0.7813 1.6815 0.8038 0.7878 1.6581 0.8115 0.7922 1.6555 0.8019 0.7765 0.8107 0.7565 3.6557 0.9822 0.9949 0.9899 1.8418 0.7725 0.8013 1.6325 0.8177 1.6588 0.7828 0.7721 0.7681 1.6353 0.8074 1.6339 0.8041 1.6897 0.7630 0.8057 1.6465 0.7774 0.8076 1.6698 0.7648 0.7965 1.6101 0.8123 0.8132 1.6218 0.8122 0.8098 1.6933 0.7636 0.7872 1.7156 0.7568 0.7813 1.6815 0.8038 0.7878 1.6581 0.8115 0.7922 1.6555 0.8019 0.7765 0.8107 0.7565 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8624 0.9591 0.8617 0.8780 0.1129 0.5993 0.1852 0.7740 0.6542 0.1438 0.6640 0.7740 0.1655 0.1530 0.5561 0.4722 0.5574 0.2251 0.2958 0.6790 0.1269 0.6263 0.1763 0.7599 0.6230 0.1166 0.1521 0.1794 0.7663 0.6808 0.1630 0.1266 0.7609 0.6453 0.1497 0.6960 0.6907 0.1163 0.1230 0.7074 0.6940 0.1052 0.7621 0.6633 0.7566 0.6790 0.6286 0.7126 0.1695 0.6421 0.6452 0.1408 0.6441 0.1643 0.6446 0 1 0 2 0 3 0 4 4 34 4 46 4 48 5 13 6 15 6 41 7 8 7 11 7 42 8 13 9 10 9 12 9 48 10 23 12 15 13 14 14 38 15 16 16 29 17 18 17 19 17 31 17 45 19 26 20 21 20 22 20 47 22 35 23 24 23 25 25 38 26 27 26 28 27 35 28 32 29 30 29 31 30 32 32 33 32 34 35 36 35 37 38 39 38 40 39 41 41 42 41 43 43 44 44 45 44 46 44 47 -0.024036341 -1468.211576790181 4.33910 -2.32513 2.01397 18.31694 -18.96053 -0.64359 15.45286 -15.63616 -0.18329 2.12223 5.39429 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:-.1963,-1.8054,-1.3581;.2931,-.8621,-2.2986;-1.394,-2.3425,-1.8258;.7608,-2.8526,-1.2837;-.4095,-1.2034,-.0597;.6062,3.5932,-3.7495;-1.5555,2.0291,1.4756;.1918,4.9251,-.9319;.0565,4.6176,-1.8552;-2.7469,-.376,.6255;-3.1906,-.0517,-.2352;-.5449,5.5217,-.7671;-2.5365,.4689,1.2604;-.2587,3.8729,-3.4346;-.6781,3.0495,-3.1149;-2.1475,1.5152,2.0722;-1.5536,1.0763,2.739;2.0626,.267,3.1056;2.8306,.6865,3.5057;2.257,-.7043,3.0703;3.3862,-.0814,-1.1043;2.8892,-.2149,-1.9183;3.4224,-.9712,-.7006;-3.7046,.4155,-1.6114;-3.7507,-.3838,-2.1484;-2.8981,.8842,-1.9339;2.3357,-2.3846,2.8689;2.6727,-2.4779,1.9589;1.3764,-2.5438,2.7821;-.6508,.1348,3.7966;-.7477,-.7631,3.4354;.2964,.3228,3.6628;-.4274,-2.4181,2.4808;-1.0099,-3.184,2.5053;-.4419,-2.1076,1.5553;3.1405,-2.545,.1675;3.7386,-3.2571,-.0834;2.3042,-2.7498,-.2803;-1.3658,1.6141,-2.2467;-1.1027,1.9219,-1.3425;-.7853,.8606,-2.4186;-.5518,2.5487,.1454;-.245,3.4428,-.1341;.2493,1.9927,.2749;1.3684,.7204,.5375;1.6867,.6065,1.4616;.2547,-.5046,.1713;2.1316,.5214,-.0521;-1.8372,-.7317,.3449; 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 2107.4994310541 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 1.773e-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 0.097 sec Total time needed 0.126 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:-.1963,-1.8054,-1.3581;.2931,-.8621,-2.2986;-1.394,-2.3425,-1.8258;.7608,-2.8526,-1.2837;-.4095,-1.2034,-.0597;.6062,3.5932,-3.7495;-1.5555,2.0291,1.4756;.1918,4.9251,-.9319;.0565,4.6176,-1.8552;-2.7469,-.376,.6255;-3.1906,-.0517,-.2352;-.5449,5.5217,-.7671;-2.5365,.4689,1.2604;-.2587,3.8729,-3.4346;-.6781,3.0495,-3.1149;-2.1475,1.5152,2.0722;-1.5536,1.0763,2.739;2.0626,.267,3.1056;2.8306,.6865,3.5057;2.257,-.7043,3.0703;3.3862,-.0814,-1.1043;2.8892,-.2149,-1.9183;3.4224,-.9712,-.7006;-3.7046,.4155,-1.6114;-3.7507,-.3838,-2.1484;-2.8981,.8842,-1.9339;2.3357,-2.3846,2.8689;2.6727,-2.4779,1.9589;1.3764,-2.5438,2.7821;-.6508,.1348,3.7966;-.7477,-.7631,3.4354;.2964,.3228,3.6628;-.4274,-2.4181,2.4808;-1.0099,-3.184,2.5053;-.4419,-2.1076,1.5553;3.1405,-2.545,.1675;3.7386,-3.2571,-.0834;2.3042,-2.7498,-.2803;-1.3658,1.6141,-2.2467;-1.1027,1.9219,-1.3425;-.7853,.8606,-2.4186;-.5518,2.5487,.1454;-.245,3.4428,-.1341;.2493,1.9927,.2749;1.3684,.7204,.5375;1.6867,.6065,1.4616;.2547,-.5046,.1713;2.1316,.5214,-.0521;-1.8372,-.7317,.3449; 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 3383 GEPOL Volume 2033.3252 GEPOL Surface-area 1474.5554 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2617778] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36550489 2107.49943105 -3575.86493594 -6233.80871972 2657.94378378 -0.10676563 -2927.47281516 1459.10731027 2.00634511 91.000012626227 91.000012626227 182.000025252453 -94.322750895202 -8.226913243082 -102.549664138284 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 0.704650 -0.423786 -0.401823 -0.418346 -0.816247 0.460207 0.473053 -0.911516 0.457121 -0.920273 0.497580 0.460316 0.501929 -0.908631 0.462838 -0.939402 0.472921 -0.899383 0.472115 0.469336 -0.903502 0.460779 0.462109 -0.901428 0.471111 0.476001 -0.937888 0.456621 0.455862 -0.928872 0.453825 0.459275 -0.891363 0.471451 0.479338 -0.879875 0.477873 0.481516 -0.914710 0.471393 0.471257 -0.939270 0.466322 0.476501 -0.939212 0.472690 0.495048 0.466235 0.518256 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 4.2953 9.4238 9.4018 9.4183 8.8162 0.5398 0.5269 8.9115 0.5429 8.9203 0.5024 0.5397 0.4981 8.9086 0.5372 8.9394 0.5271 8.8994 0.5279 0.5307 8.9035 0.5392 0.5379 8.9014 0.5289 0.5240 8.9379 0.5434 0.5441 8.9289 0.5462 0.5407 8.8914 0.5285 0.5207 8.8799 0.5221 0.5185 8.9147 0.5286 0.5287 8.9393 0.5337 0.5235 8.9392 0.5273 0.5050 0.5338 0.4817 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 0.7047 -0.4238 -0.4018 -0.4183 -0.8162 0.4602 0.4731 -0.9115 0.4571 -0.9203 0.4976 0.4603 0.5019 -0.9086 0.4628 -0.9394 0.4729 -0.8994 0.4721 0.4693 -0.9035 0.4608 0.4621 -0.9014 0.4711 0.4760 -0.9379 0.4566 0.4559 -0.9289 0.4538 0.4593 -0.8914 0.4715 0.4793 -0.8799 0.4779 0.4815 -0.9147 0.4714 0.4713 -0.9393 0.4663 0.4765 -0.9392 0.4727 0.4950 0.4662 0.5183 3.6550 0.9816 0.9956 0.9900 1.8409 0.7726 0.8014 1.6324 0.8178 1.6588 0.7829 0.7721 0.7689 1.6350 0.8073 1.6331 0.8044 1.6898 0.7629 0.8055 1.6473 0.7775 0.8077 1.6697 0.7646 0.7964 1.6099 0.8121 0.8132 1.6214 0.8122 0.8097 1.6937 0.7635 0.7868 1.7147 0.7570 0.7813 1.6813 0.8036 0.7875 1.6581 0.8116 0.7919 1.6549 0.8015 0.7756 0.8103 0.7559 3.6550 0.9816 0.9956 0.9900 1.8409 0.7726 0.8014 1.6324 0.8178 1.6588 0.7829 0.7721 0.7689 1.6350 0.8073 1.6331 0.8044 1.6898 0.7629 0.8055 1.6473 0.7775 0.8077 1.6697 0.7646 0.7964 1.6099 0.8121 0.8132 1.6214 0.8122 0.8097 1.6937 0.7635 0.7868 1.7147 0.7570 0.7813 1.6813 0.8036 0.7875 1.6581 0.8116 0.7919 1.6549 0.8015 0.7756 0.8103 0.7559 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8606 0.9602 0.8600 0.8789 0.1122 0.5974 0.1857 0.7741 0.6545 0.1437 0.6640 0.7740 0.1654 0.1530 0.5556 0.4741 0.5562 0.2256 0.2947 0.6785 0.1273 0.6266 0.1764 0.7598 0.6219 0.1166 0.1532 0.1802 0.7657 0.6808 0.1638 0.1266 0.7609 0.6446 0.1502 0.6952 0.6905 0.1168 0.1232 0.7071 0.6938 0.1054 0.7619 0.6636 0.7567 0.6773 0.6278 0.7118 0.1700 0.6423 0.6443 0.1413 0.6425 0.1653 0.6433 0 1 0 2 0 3 0 4 4 34 4 46 4 48 5 13 6 15 6 41 7 8 7 11 7 42 8 13 9 10 9 12 9 48 10 23 12 15 13 14 14 38 15 16 16 29 17 18 17 19 17 31 17 45 19 26 20 21 20 22 20 47 22 35 23 24 23 25 25 38 26 27 26 28 27 35 28 32 29 30 29 31 30 32 32 33 32 34 35 36 35 37 38 39 38 40 39 41 41 42 41 43 43 44 44 45 44 46 44 47 -0.024078191 -1468.211548675292 4.20185 -2.21029 1.99156 18.19690 -18.87588 -0.67898 15.40579 -15.61035 -0.20456 2.11404 5.37346 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:-.1921,-1.8052,-1.3571;.2987,-.8648,-2.2989;-1.3882,-2.3449,-1.8264;.7641,-2.8533,-1.2765;-.4089,-1.1997,-.061;.6072,3.5911,-3.7481;-1.5571,2.0289,1.4762;.1924,4.9225,-.9305;.0571,4.6157,-1.8543;-2.7461,-.376,.6239;-3.191,-.0504,-.2359;-.5444,5.5193,-.765;-2.5368,.4664,1.2604;-.2574,3.873,-3.4344;-.6788,3.05,-3.1151;-2.1484,1.5145,2.0727;-1.556,1.076,2.7405;2.0656,.267,3.1015;2.8346,.6836,3.5017;2.2523,-.7061,3.0735;3.3873,-.0825,-1.1062;2.8879,-.2175,-1.9181;3.4257,-.971,-.7004;-3.7078,.4174,-1.6099;-3.7534,-.3824,-2.1459;-2.9028,.8885,-1.9335;2.3334,-2.3836,2.8675;2.6715,-2.4779,1.9582;1.3741,-2.5436,2.782;-.6486,.1349,3.7959;-.7456,-.7629,3.4346;.2978,.3249,3.6605;-.4301,-2.4172,2.479;-1.0137,-3.1822,2.5029;-.4433,-2.1055,1.5543;3.144,-2.5454,.1701;3.7414,-3.2586,-.0788;2.308,-2.7481,-.2791;-1.3707,1.6176,-2.2465;-1.1054,1.9235,-1.3421;-.7941,.8612,-2.4205;-.5527,2.547,.1457;-.2454,3.441,-.1331;.2481,1.9906,.2756;1.3697,.7214,.5362;1.6878,.6067,1.4602;.2561,-.501,.1697;2.1321,.5221,-.0536;-1.8374,-.7319,.3423; 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 2107.5633325424 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 1.771e-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 0.081 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:-.1921,-1.8052,-1.3571;.2987,-.8648,-2.2989;-1.3882,-2.3449,-1.8264;.7641,-2.8533,-1.2765;-.4089,-1.1997,-.061;.6072,3.5911,-3.7481;-1.5571,2.0289,1.4762;.1924,4.9225,-.9305;.0571,4.6157,-1.8543;-2.7461,-.376,.6239;-3.191,-.0504,-.2359;-.5444,5.5193,-.765;-2.5368,.4664,1.2604;-.2574,3.873,-3.4344;-.6788,3.05,-3.1151;-2.1484,1.5145,2.0727;-1.556,1.076,2.7405;2.0656,.267,3.1015;2.8346,.6836,3.5017;2.2523,-.7061,3.0735;3.3873,-.0825,-1.1062;2.8879,-.2175,-1.9181;3.4257,-.971,-.7004;-3.7078,.4174,-1.6099;-3.7534,-.3824,-2.1459;-2.9028,.8885,-1.9335;2.3334,-2.3836,2.8675;2.6715,-2.4779,1.9582;1.3741,-2.5436,2.782;-.6486,.1349,3.7959;-.7456,-.7629,3.4346;.2978,.3249,3.6605;-.4301,-2.4172,2.479;-1.0137,-3.1822,2.5029;-.4433,-2.1055,1.5543;3.144,-2.5454,.1701;3.7414,-3.2586,-.0788;2.308,-2.7481,-.2791;-1.3707,1.6176,-2.2465;-1.1054,1.9235,-1.3421;-.7941,.8612,-2.4205;-.5527,2.547,.1457;-.2454,3.441,-.1331;.2481,1.9906,.2756;1.3697,.7214,.5362;1.6878,.6067,1.4602;.2561,-.501,.1697;2.1321,.5221,-.0536;-1.8374,-.7319,.3423; 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 3384 GEPOL Volume 2033.4220 GEPOL Surface-area 1474.4626 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2618949] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36548082 2107.56333254 -3575.92881337 -6233.93623071 2658.00741735 -0.10667701 -2927.47904890 1459.11356807 2.00634078 91.000013984557 91.000013984557 182.000027969115 -94.323615145445 -8.226999433858 -102.550614579303 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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47.1404 47.2345 47.6262 47.7599 47.8273 47.9022 48.0026 48.0376 48.1326 48.1493 48.2025 48.2501 48.2894 48.3184 48.3606 48.3792 48.4468 48.4667 48.5159 48.5927 48.6175 48.6284 48.6647 48.6991 48.7386 48.8052 48.8445 48.8772 48.9490 48.9694 49.1221 49.1278 49.1689 49.2670 49.3595 49.4035 49.6709 49.9087 50.0741 50.2253 50.8224 51.0964 51.3976 51.4416 51.8468 52.3588 52.6867 52.9006 53.1497 53.3775 53.6181 53.6547 53.8924 54.2203 54.3177 54.7473 55.0811 55.3417 55.5002 55.9659 56.1998 57.4897 63.2450 66.3815 66.6420 67.6158 67.7596 68.0206 68.3173 68.4662 68.6499 68.7844 69.5333 69.7278 70.2524 70.3249 70.9107 71.4283 72.1086 72.7402 73.3649 73.6613 73.7186 74.0547 74.2360 74.3027 74.3904 74.4897 74.7945 74.8549 75.0290 75.4371 75.7712 75.8498 76.6990 78.4749 80.0298 85.1816 87.8074 89.0209 89.3016 270.9252 687.6770 688.4240 689.2805 691.0370 691.5331 692.7199 693.8826 693.9622 694.5390 695.5065 696.0746 696.4533 697.3914 698.1917 699.3460 890.3104 891.1289 899.0083 -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 0.704579 -0.423584 -0.402034 -0.418660 -0.816408 0.460168 0.472976 -0.911409 0.457070 -0.920380 0.497702 0.460270 0.501942 -0.908592 0.462836 -0.939476 0.472856 -0.899739 0.472125 0.469471 -0.903631 0.460836 0.462079 -0.901335 0.471152 0.476002 -0.938047 0.456747 0.456016 -0.928899 0.453879 0.459216 -0.891486 0.471544 0.479401 -0.880109 0.477832 0.481569 -0.914242 0.471465 0.471250 -0.939403 0.466325 0.476613 -0.939378 0.472921 0.495168 0.466302 0.518500 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 4.2954 9.4236 9.4020 9.4187 8.8164 0.5398 0.5270 8.9114 0.5429 8.9204 0.5023 0.5397 0.4981 8.9086 0.5372 8.9395 0.5271 8.8997 0.5279 0.5305 8.9036 0.5392 0.5379 8.9013 0.5288 0.5240 8.9380 0.5433 0.5440 8.9289 0.5461 0.5408 8.8915 0.5285 0.5206 8.8801 0.5222 0.5184 8.9142 0.5285 0.5287 8.9394 0.5337 0.5234 8.9394 0.5271 0.5048 0.5337 0.4815 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 0.7046 -0.4236 -0.4020 -0.4187 -0.8164 0.4602 0.4730 -0.9114 0.4571 -0.9204 0.4977 0.4603 0.5019 -0.9086 0.4628 -0.9395 0.4729 -0.8997 0.4721 0.4695 -0.9036 0.4608 0.4621 -0.9013 0.4712 0.4760 -0.9380 0.4567 0.4560 -0.9289 0.4539 0.4592 -0.8915 0.4715 0.4794 -0.8801 0.4778 0.4816 -0.9142 0.4715 0.4713 -0.9394 0.4663 0.4766 -0.9394 0.4729 0.4952 0.4663 0.5185 3.6552 0.9817 0.9952 0.9897 1.8407 0.7726 0.8015 1.6325 0.8179 1.6586 0.7828 0.7721 0.7691 1.6351 0.8073 1.6330 0.8045 1.6893 0.7629 0.8054 1.6471 0.7775 0.8077 1.6698 0.7645 0.7964 1.6098 0.8122 0.8130 1.6213 0.8122 0.8097 1.6936 0.7634 0.7867 1.7144 0.7571 0.7814 1.6819 0.8035 0.7872 1.6579 0.8116 0.7918 1.6548 0.8014 0.7755 0.8103 0.7558 3.6552 0.9817 0.9952 0.9897 1.8407 0.7726 0.8015 1.6325 0.8179 1.6586 0.7828 0.7721 0.7691 1.6351 0.8073 1.6330 0.8045 1.6893 0.7629 0.8054 1.6471 0.7775 0.8077 1.6698 0.7645 0.7964 1.6098 0.8122 0.8130 1.6213 0.8122 0.8097 1.6936 0.7634 0.7867 1.7144 0.7571 0.7814 1.6819 0.8035 0.7872 1.6579 0.8116 0.7918 1.6548 0.8014 0.7755 0.8103 0.7558 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8617 0.9600 0.8591 0.8791 0.1121 0.5970 0.1857 0.7741 0.6546 0.1436 0.6640 0.7740 0.1655 0.1531 0.5551 0.4747 0.5560 0.2260 0.2942 0.6784 0.1274 0.6270 0.1760 0.7598 0.6214 0.1162 0.1535 0.1805 0.7655 0.6811 0.1636 0.1263 0.7609 0.6445 0.1503 0.6948 0.6904 0.1172 0.1230 0.7069 0.6941 0.1055 0.7618 0.6636 0.7568 0.6768 0.6275 0.7127 0.1701 0.6422 0.6442 0.1413 0.6419 0.1655 0.6435 0 1 0 2 0 3 0 4 4 34 4 46 4 48 5 13 6 15 6 41 7 8 7 11 7 42 8 13 9 10 9 12 9 48 10 23 12 15 13 14 14 38 15 16 16 29 17 18 17 19 17 31 17 45 19 26 20 21 20 22 20 47 22 35 23 24 23 25 25 38 26 27 26 28 27 35 28 32 29 30 29 31 30 32 32 33 32 34 35 36 35 37 38 39 38 40 39 41 41 42 41 43 43 44 44 45 44 46 44 47 -0.024079259 -1468.211554054812 4.14578 -2.17711 1.96866 18.20396 -18.88488 -0.68092 15.39818 -15.59800 -0.19983 2.09266 5.31911 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:-.1921,-1.8052,-1.3571;.2987,-.8648,-2.2989;-1.3882,-2.3449,-1.8264;.7641,-2.8533,-1.2765;-.4089,-1.1997,-.061;.6072,3.5911,-3.7481;-1.5571,2.0289,1.4762;.1924,4.9225,-.9305;.0571,4.6157,-1.8543;-2.7461,-.376,.6239;-3.191,-.0504,-.2359;-.5444,5.5193,-.765;-2.5368,.4664,1.2604;-.2574,3.873,-3.4344;-.6788,3.05,-3.1151;-2.1484,1.5145,2.0727;-1.556,1.076,2.7405;2.0656,.267,3.1015;2.8346,.6836,3.5017;2.2523,-.7061,3.0735;3.3873,-.0825,-1.1062;2.8879,-.2175,-1.9181;3.4257,-.971,-.7004;-3.7078,.4174,-1.6099;-3.7534,-.3824,-2.1459;-2.9028,.8885,-1.9335;2.3334,-2.3836,2.8675;2.6715,-2.4779,1.9582;1.3741,-2.5436,2.782;-.6486,.1349,3.7959;-.7456,-.7629,3.4346;.2978,.3249,3.6605;-.4301,-2.4172,2.479;-1.0137,-3.1822,2.5029;-.4433,-2.1055,1.5543;3.144,-2.5454,.1701;3.7414,-3.2586,-.0788;2.308,-2.7481,-.2791;-1.3707,1.6176,-2.2465;-1.1054,1.9235,-1.3421;-.7941,.8612,-2.4205;-.5527,2.547,.1457;-.2454,3.441,-.1331;.2481,1.9906,.2756;1.3697,.7214,.5362;1.6878,.6067,1.4602;.2561,-.501,.1697;2.1321,.5221,-.0536;-1.8374,-.7319,.3423; 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 2107.5633325424 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 1.771e-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 0.087 sec Total time needed 0.116 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:-.1921,-1.8052,-1.3571;.2987,-.8648,-2.2989;-1.3882,-2.3449,-1.8264;.7641,-2.8533,-1.2765;-.4089,-1.1997,-.061;.6072,3.5911,-3.7481;-1.5571,2.0289,1.4762;.1924,4.9225,-.9305;.0571,4.6157,-1.8543;-2.7461,-.376,.6239;-3.191,-.0504,-.2359;-.5444,5.5193,-.765;-2.5368,.4664,1.2604;-.2574,3.873,-3.4344;-.6788,3.05,-3.1151;-2.1484,1.5145,2.0727;-1.556,1.076,2.7405;2.0656,.267,3.1015;2.8346,.6836,3.5017;2.2523,-.7061,3.0735;3.3873,-.0825,-1.1062;2.8879,-.2175,-1.9181;3.4257,-.971,-.7004;-3.7078,.4174,-1.6099;-3.7534,-.3824,-2.1459;-2.9028,.8885,-1.9335;2.3334,-2.3836,2.8675;2.6715,-2.4779,1.9582;1.3741,-2.5436,2.782;-.6486,.1349,3.7959;-.7456,-.7629,3.4346;.2978,.3249,3.6605;-.4301,-2.4172,2.479;-1.0137,-3.1822,2.5029;-.4433,-2.1055,1.5543;3.144,-2.5454,.1701;3.7414,-3.2586,-.0788;2.308,-2.7481,-.2791;-1.3707,1.6176,-2.2465;-1.1054,1.9235,-1.3421;-.7941,.8612,-2.4205;-.5527,2.547,.1457;-.2454,3.441,-.1331;.2481,1.9906,.2756;1.3697,.7214,.5362;1.6878,.6067,1.4602;.2561,-.501,.1697;2.1321,.5221,-.0536;-1.8374,-.7319,.3423; 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 3384 GEPOL Volume 2033.4220 GEPOL Surface-area 1474.4626 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2620270] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.7s -1468.36545847 2107.56333254 -3575.92879101 -6233.93489635 2658.00610533 -0.10667751 -2927.47740366 1459.11194519 2.00634188 91.000013983511 91.000013983511 182.000027967022 -94.323573037385 -8.226998041644 -102.550571079029 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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