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:-.8375,1.6044,-.4826;-2.1315,1.4608,-1.0467;-.7862,2.8896,.0925;-.6644,.6381,.507;.2029,1.4123,-1.4721;3.0555,-1.7355,1.3315;-2.9319,-.2444,-1.2827;.7951,-1.0076,3.3189;-.0325,-1.2542,2.8915;-1.995,-2.4201,.4202;-.977,-2.4372,.1808;.6856,-.0448,3.4904;-2.4968,-1.8999,-.3247;2.2639,-1.2242,1.1328;1.792,-1.1061,1.9984;-3.1902,-1.1706,-1.4036;-2.744,-1.4473,-2.246;2.6891,1.139,-.1811;2.5659,.2936,.3045;1.8678,1.2424,-.7005;.3859,1.6446,3.5986;.6074,2.0342,4.4502;.9141,2.1381,2.9218;.3849,-2.5812,-.3065;1.0562,-2.1476,.2649;.4357,-2.0812,-1.1582;4.4231,.4428,-2.2011;4.5315,1.2377,-2.7325;3.833,.7141,-1.4657;2.917,-1.2203,-3.712;3.4736,-.6152,-3.168;3.2466,-2.1014,-3.5115;-2.6473,-1.3878,2.6567;-2.4823,-.423,2.8109;-2.2017,-1.8441,3.3844;-1.8625,-1.9079,-3.604;-1.8454,-2.8691,-3.5611;-.9649,-1.6308,-3.3125;1.7624,2.9894,1.7313;2.1694,2.3415,1.123;1.0144,3.3296,1.2277;.5031,-1.1245,-2.5605;1.3868,-1.16,-3.0057;.4036,-.2142,-2.2161;-2.305,1.2317,3.1351;-2.497,1.6737,2.3013;.1969,2.0832,-2.1621;-1.3563,1.4146,3.2975;-2.1768,-1.9668,1.316; 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 2109.7787097940 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 1.946e-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 0.070 sec Total time needed 0.099 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:-.8375,1.6044,-.4826;-2.1315,1.4608,-1.0467;-.7862,2.8896,.0925;-.6644,.6381,.507;.2029,1.4123,-1.4721;3.0555,-1.7355,1.3315;-2.9319,-.2444,-1.2827;.7951,-1.0076,3.3189;-.0325,-1.2542,2.8915;-1.995,-2.4201,.4202;-.977,-2.4372,.1808;.6856,-.0448,3.4904;-2.4968,-1.8999,-.3247;2.2639,-1.2242,1.1328;1.792,-1.1061,1.9984;-3.1902,-1.1706,-1.4036;-2.744,-1.4473,-2.246;2.6891,1.139,-.1811;2.5659,.2936,.3045;1.8678,1.2424,-.7005;.3859,1.6446,3.5986;.6074,2.0342,4.4502;.9141,2.1381,2.9218;.3849,-2.5812,-.3065;1.0562,-2.1476,.2649;.4357,-2.0812,-1.1582;4.4231,.4428,-2.2011;4.5315,1.2377,-2.7325;3.833,.7141,-1.4657;2.917,-1.2203,-3.712;3.4736,-.6152,-3.168;3.2466,-2.1014,-3.5115;-2.6473,-1.3878,2.6567;-2.4823,-.423,2.8109;-2.2017,-1.8441,3.3844;-1.8625,-1.9079,-3.604;-1.8454,-2.8691,-3.5611;-.9649,-1.6308,-3.3125;1.7624,2.9894,1.7313;2.1694,2.3415,1.123;1.0144,3.3296,1.2277;.5031,-1.1245,-2.5605;1.3868,-1.16,-3.0057;.4036,-.2142,-2.2161;-2.305,1.2317,3.1351;-2.497,1.6737,2.3013;.1969,2.0832,-2.1621;-1.3563,1.4146,3.2975;-2.1768,-1.9668,1.316; 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 3442 GEPOL Volume 2049.7055 GEPOL Surface-area 1517.0001 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2754650] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35889902 2109.77870979 -3578.13760882 -6239.69541393 2661.55780511 -0.11087415 -2927.50646254 1459.14756352 2.00631282 91.000273199086 91.000273199086 182.000546398172 -94.330745054643 -8.223272975975 -102.554018030618 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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46.9771 47.0984 47.3028 47.5700 47.8155 47.9074 48.0088 48.0370 48.1081 48.1825 48.1956 48.2158 48.2272 48.2423 48.2791 48.3081 48.3282 48.3954 48.4395 48.4677 48.5134 48.5582 48.5782 48.6245 48.6825 48.6915 48.7358 48.7691 48.7863 48.8446 48.9107 49.0460 49.2236 49.2568 49.3046 49.3431 49.5107 49.5776 49.7105 49.9505 50.2560 50.7140 50.7320 51.1820 51.3857 51.6881 51.9501 52.2498 52.5647 52.8155 53.2466 53.4754 53.7531 53.9262 54.0264 54.1615 54.4802 54.5162 54.8406 55.2017 55.5247 57.1655 57.5783 63.7942 66.2419 67.1512 67.6054 67.9775 68.2516 68.5247 68.6531 68.7827 68.8883 68.9880 69.2490 69.7333 70.4314 70.9762 71.1232 71.9976 72.6588 73.6317 73.9163 74.3377 74.5750 74.7023 74.9289 75.0295 75.2793 75.3329 75.5564 75.7972 75.8350 76.1058 76.2396 76.6848 77.9752 79.5925 84.9076 87.6610 89.1420 89.4274 271.2344 687.9593 688.2435 689.8601 690.5108 691.2175 692.9628 694.1968 694.7523 694.9927 695.7708 696.2064 696.3950 696.8072 697.4012 699.3259 890.7588 891.1408 899.6733 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 0.687208 -0.417476 -0.416376 -0.412018 -0.758690 0.472228 0.473146 -0.915869 0.451452 -0.922808 0.507597 0.470849 0.502412 -0.896922 0.478380 -0.932954 0.468390 -0.929474 0.468876 0.476133 -0.898211 0.473372 0.476522 -0.952991 0.467297 0.469989 -0.912748 0.460408 0.464500 -0.915442 0.462025 0.459980 -0.907744 0.474126 0.472688 -0.911895 0.461431 0.469601 -0.912565 0.460742 0.463108 -0.943114 0.470418 0.481157 -0.912868 0.472598 0.478229 0.467934 0.507367 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 4.3128 9.4175 9.4164 9.4120 8.7587 0.5278 0.5269 8.9159 0.5485 8.9228 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0.0000 0.8682 0.8994 0.9224 0.8739 0.1155 0.1236 0.7427 0.7597 0.6977 0.7577 0.6574 0.1791 0.5087 0.5243 0.5524 0.2545 0.1442 0.2482 0.6128 0.1399 0.1471 0.6309 0.1792 0.6599 0.6666 0.1421 0.1324 0.7586 0.6223 0.1289 0.1736 0.6581 0.6410 0.1613 0.7734 0.6646 0.1634 0.6501 0.7735 0.1766 0.6295 0.7574 0.2130 0.1705 0.7724 0.6572 0.1435 0.6796 0.7388 0.6288 0.6533 0.7573 0.6704 0 1 0 2 0 3 0 4 4 19 4 43 4 46 5 13 6 15 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 18 13 24 15 16 16 35 17 18 17 19 17 28 17 39 20 21 20 22 20 47 22 38 23 24 23 25 25 41 26 27 26 28 26 30 29 30 29 31 29 42 32 33 32 34 32 48 33 44 35 36 35 37 37 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023098964 -1468.213275768339 13.69308 -11.02223 2.67086 -15.58988 14.69520 -0.89468 3.26021 -2.10534 1.15487 3.04428 7.73795 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:-.84,1.6041,-.4833;-2.1338,1.4617,-1.0508;-.789,2.8908,.0908;-.6702,.6372,.5078;.2033,1.4116,-1.4709;3.0577,-1.7376,1.3282;-2.9352,-.2459,-1.2861;.7992,-1.0053,3.3215;-.0338,-1.2622,2.9107;-1.9951,-2.4217,.4191;-.976,-2.4452,.1831;.693,-.04,3.4788;-2.4909,-1.8965,-.3262;2.2665,-1.2248,1.1326;1.7906,-1.1172,1.9976;-3.1896,-1.1733,-1.405;-2.7438,-1.449,-2.2479;2.6887,1.1393,-.1789;2.5654,.2945,.3077;1.8677,1.2417,-.699;.3858,1.6466,3.5983;.6076,2.0362,4.4501;.9146,2.1404,2.9221;.385,-2.5797,-.3069;1.0533,-2.1422,.2654;.4341,-2.0806,-1.1592;4.4227,.4417,-2.1988;4.5311,1.2369,-2.7296;3.8322,.7132,-1.4636;2.9158,-1.2184,-3.7106;3.4737,-.6152,-3.1655;3.2461,-2.1002,-3.5129;-2.6436,-1.387,2.656;-2.4769,-.4226,2.8101;-2.2065,-1.8417,3.3845;-1.8627,-1.9072,-3.6073;-1.8446,-2.8688,-3.5673;-.9646,-1.6306,-3.3163;1.7632,2.9898,1.7298;2.1703,2.3404,1.1223;1.0144,3.3285,1.2257;.5013,-1.1246,-2.5621;1.3858,-1.1595,-3.0058;.4023,-.2144,-2.2174;-2.304,1.2324,3.1394;-2.5017,1.6786,2.31;.1992,2.0826,-2.1618;-1.3559,1.4192,3.2977;-2.1755,-1.9675,1.3148; 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 2109.3224326972 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 1.955e-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 0.047 sec Total time needed 0.076 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.84,1.6041,-.4833;-2.1338,1.4617,-1.0508;-.789,2.8908,.0908;-.6702,.6372,.5078;.2033,1.4116,-1.4709;3.0577,-1.7376,1.3282;-2.9352,-.2459,-1.2861;.7992,-1.0053,3.3215;-.0338,-1.2622,2.9107;-1.9951,-2.4217,.4191;-.976,-2.4452,.1831;.693,-.04,3.4788;-2.4909,-1.8965,-.3262;2.2665,-1.2248,1.1326;1.7906,-1.1172,1.9976;-3.1896,-1.1733,-1.405;-2.7438,-1.449,-2.2479;2.6887,1.1393,-.1789;2.5654,.2945,.3077;1.8677,1.2417,-.699;.3858,1.6466,3.5983;.6076,2.0362,4.4501;.9146,2.1404,2.9221;.385,-2.5797,-.3069;1.0533,-2.1422,.2654;.4341,-2.0806,-1.1592;4.4227,.4417,-2.1988;4.5311,1.2369,-2.7296;3.8322,.7132,-1.4636;2.9158,-1.2184,-3.7106;3.4737,-.6152,-3.1655;3.2461,-2.1002,-3.5129;-2.6436,-1.387,2.656;-2.4769,-.4226,2.8101;-2.2065,-1.8417,3.3845;-1.8627,-1.9072,-3.6073;-1.8446,-2.8688,-3.5673;-.9646,-1.6306,-3.3163;1.7632,2.9898,1.7298;2.1703,2.3404,1.1223;1.0144,3.3285,1.2257;.5013,-1.1246,-2.5621;1.3858,-1.1595,-3.0058;.4023,-.2144,-2.2174;-2.304,1.2324,3.1394;-2.5017,1.6786,2.31;.1992,2.0826,-2.1618;-1.3559,1.4192,3.2977;-2.1755,-1.9675,1.3148; 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 3439 GEPOL Volume 2049.9173 GEPOL Surface-area 1517.1554 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1468.35887957 2109.32243270 -3577.68131226 -6238.80336551 2661.12205324 -0.11092352 -2927.50355736 1459.14467779 2.00631480 91.000266723847 91.000266723847 182.000533447694 -94.330567974950 -8.223205954714 -102.553773929664 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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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 0.689292 -0.418158 -0.416996 -0.412594 -0.759092 0.472245 0.473088 -0.916169 0.451502 -0.922874 0.507710 0.470888 0.502395 -0.897275 0.478651 -0.932681 0.468426 -0.929444 0.468977 0.476147 -0.898095 0.473450 0.476568 -0.952968 0.467356 0.470024 -0.912665 0.460426 0.464520 -0.915501 0.462089 0.459963 -0.907515 0.474050 0.472705 -0.911967 0.461397 0.469632 -0.912839 0.460836 0.462992 -0.943093 0.470456 0.481073 -0.912764 0.472290 0.478322 0.467937 0.507283 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 9.4182 9.4170 9.4126 8.7591 0.5278 0.5269 8.9162 0.5485 8.9229 0.4923 0.5291 0.4976 8.8973 0.5213 8.9327 0.5316 8.9294 0.5310 0.5239 8.8981 0.5265 0.5234 8.9530 0.5326 0.5300 8.9127 0.5396 0.5355 8.9155 0.5379 0.5400 8.9075 0.5259 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0.1400 0.1470 0.6309 0.1792 0.6598 0.6666 0.1421 0.1330 0.7585 0.6222 0.1290 0.1736 0.6579 0.6410 0.1614 0.7734 0.6646 0.1636 0.6499 0.7735 0.1767 0.6298 0.7574 0.2126 0.1703 0.7724 0.6571 0.1436 0.6790 0.7389 0.6287 0.6534 0.7578 0.6704 0 1 0 2 0 3 0 4 4 19 4 43 4 46 5 13 6 15 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 18 13 24 15 16 16 35 17 18 17 19 17 28 17 39 20 21 20 22 20 47 22 38 23 24 23 25 25 41 26 27 26 28 26 30 29 30 29 31 29 42 32 33 32 34 32 48 33 44 35 36 35 37 37 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023085884 -1468.213371625124 13.71535 -11.04920 2.66615 -15.60007 14.69064 -0.90943 3.27121 -2.11857 1.15264 3.04368 7.73642 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:-.8427,1.6037,-.4841;-2.1359,1.4627,-1.0557;-.7918,2.8914,.0901;-.6766,.6358,.508;.204,1.4105,-1.469;3.0579,-1.7407,1.3273;-2.9367,-.2485,-1.2888;.8073,-1.0029,3.3248;-.0311,-1.2755,2.9346;-1.993,-2.4246,.4178;-.9744,-2.4415,.1778;.6965,-.0368,3.4729;-2.4944,-1.9062,-.3288;2.2676,-1.2264,1.1326;1.7894,-1.1205,1.9966;-3.1879,-1.1767,-1.4069;-2.7428,-1.451,-2.2506;2.6878,1.1392,-.1751;2.5653,.2938,.3109;1.8672,1.2407,-.6959;.3876,1.6491,3.5957;.6097,2.0388,4.4476;.9161,2.1437,2.92;.3853,-2.5792,-.3078;1.0529,-2.1408,.2648;.4347,-2.081,-1.1606;4.4217,.4398,-2.1948;4.5306,1.2354,-2.7246;3.8312,.7116,-1.4595;2.9139,-1.2156,-3.7089;3.4725,-.614,-3.1626;3.2455,-2.0979,-3.5141;-2.6384,-1.3843,2.6537;-2.4708,-.4205,2.8093;-2.214,-1.8394,3.3866;-1.8632,-1.906,-3.613;-1.8438,-2.8678,-3.5773;-.9649,-1.6297,-3.3218;1.764,2.9912,1.726;2.1712,2.34,1.1197;1.0138,3.3271,1.2215;.4985,-1.1252,-2.5643;1.384,-1.1588,-3.0063;.3996,-.2153,-2.2186;-2.3031,1.2348,3.1469;-2.5074,1.6868,2.3227;.2021,2.0814,-2.1606;-1.355,1.4248,3.3007;-2.1724,-1.9669,1.3118; 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 2108.8615753614 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 1.960e-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 0.053 sec Total time needed 0.081 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:-.8427,1.6037,-.4841;-2.1359,1.4627,-1.0557;-.7918,2.8914,.0901;-.6766,.6358,.508;.204,1.4105,-1.469;3.0579,-1.7407,1.3273;-2.9367,-.2485,-1.2888;.8073,-1.0029,3.3248;-.0311,-1.2755,2.9346;-1.993,-2.4246,.4178;-.9744,-2.4415,.1778;.6965,-.0368,3.4729;-2.4944,-1.9062,-.3288;2.2676,-1.2264,1.1326;1.7894,-1.1205,1.9966;-3.1879,-1.1767,-1.4069;-2.7428,-1.451,-2.2506;2.6878,1.1392,-.1751;2.5653,.2938,.3109;1.8672,1.2407,-.6959;.3876,1.6491,3.5957;.6097,2.0388,4.4476;.9161,2.1437,2.92;.3853,-2.5792,-.3078;1.0529,-2.1408,.2648;.4347,-2.081,-1.1606;4.4217,.4398,-2.1948;4.5306,1.2354,-2.7246;3.8312,.7116,-1.4595;2.9139,-1.2156,-3.7089;3.4725,-.614,-3.1626;3.2455,-2.0979,-3.5141;-2.6384,-1.3843,2.6537;-2.4708,-.4205,2.8093;-2.214,-1.8394,3.3866;-1.8632,-1.906,-3.613;-1.8438,-2.8678,-3.5773;-.9649,-1.6297,-3.3218;1.764,2.9912,1.726;2.1712,2.34,1.1197;1.0138,3.3271,1.2215;.4985,-1.1252,-2.5643;1.384,-1.1588,-3.0063;.3996,-.2153,-2.2186;-2.3031,1.2348,3.1469;-2.5074,1.6868,2.3227;.2021,2.0814,-2.1606;-1.355,1.4248,3.3007;-2.1724,-1.9669,1.3118; 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 3437 GEPOL Volume 2050.1987 GEPOL Surface-area 1517.5514 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2756982] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35882095 2108.86157536 -3577.22039631 -6237.93012841 2660.70973210 -0.11085496 -2927.49879613 1459.13997518 2.00631800 91.000265462610 91.000265462610 182.000530925219 -94.330155012714 -8.223155029462 -102.553310042176 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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4.7490 5.0034 5.2475 5.4426 5.9049 6.2662 6.4634 6.7452 7.3238 7.7254 8.0668 8.1284 8.4315 8.5275 8.6072 8.7835 9.2681 9.3848 9.4566 9.5338 9.6112 9.8447 10.0515 10.2305 10.3485 10.6169 10.7229 11.4958 12.9984 13.3938 13.8826 15.3289 20.7392 21.6009 22.1448 22.6256 22.7285 22.8317 22.9704 23.2901 23.3335 23.5427 23.6512 23.9094 24.0948 24.2209 24.4179 24.5771 25.0629 25.2377 25.2878 25.4982 25.5673 25.7104 25.8870 26.0434 26.2965 26.3628 26.7976 26.8583 27.0668 27.2550 27.5518 27.6735 27.8413 27.9964 28.1677 28.2118 28.3271 28.4448 28.8896 29.0838 29.1723 29.3882 29.9308 30.4270 30.6458 30.9320 31.2202 31.3877 31.4451 31.7416 31.7684 31.8074 32.0177 32.0202 32.2012 32.5366 32.5727 32.8159 32.9222 33.0017 33.1162 33.1839 33.4443 33.5786 33.8446 33.9356 34.0101 34.1960 34.3592 34.4714 34.5757 34.7403 34.9647 35.3973 35.7482 36.1328 36.1997 36.4561 36.8540 37.1096 37.4272 37.7544 38.1001 38.3749 39.7213 40.1074 40.1244 40.7509 41.3350 41.7758 41.9608 44.1137 45.9004 46.4833 46.7391 46.9814 47.0978 47.2993 47.5628 47.8214 47.9098 48.0063 48.0331 48.1062 48.1778 48.1949 48.2161 48.2278 48.2428 48.2719 48.3042 48.3293 48.3896 48.4358 48.4611 48.5094 48.5530 48.5743 48.6209 48.6815 48.6880 48.7313 48.7663 48.7823 48.8431 48.9030 49.0383 49.2084 49.2388 49.2583 49.3306 49.4735 49.5552 49.6960 49.9502 50.2417 50.7271 50.7600 51.1606 51.3610 51.6892 51.9618 52.2469 52.5542 52.8048 53.2379 53.4719 53.7438 53.9020 54.0092 54.1406 54.4564 54.5118 54.8386 55.2208 55.5034 57.1042 57.5175 63.6937 66.1918 67.1084 67.5362 67.9905 68.3232 68.5263 68.6988 68.7928 68.9899 69.0685 69.2935 69.7249 70.3816 70.9436 71.1352 71.9685 72.6389 73.6557 73.8866 74.3599 74.5755 74.7049 74.9381 75.0600 75.2523 75.4276 75.5769 75.7862 75.8489 76.0553 76.2451 76.7038 78.0178 79.6238 84.8517 87.5658 89.0514 89.3682 271.0997 687.9627 688.2557 689.8428 690.5110 691.2327 692.9600 694.2108 694.7684 694.9946 695.8104 696.2069 696.3888 696.8060 697.4063 699.3060 890.6970 891.0873 899.5741 -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 0.691253 -0.418830 -0.417544 -0.413116 -0.759351 0.472244 0.473015 -0.916368 0.451692 -0.922891 0.507611 0.471032 0.502542 -0.897608 0.478937 -0.932585 0.468410 -0.929441 0.469107 0.476191 -0.898072 0.473441 0.476560 -0.952764 0.467484 0.470112 -0.912561 0.460460 0.464563 -0.915553 0.462157 0.459939 -0.907687 0.474017 0.472937 -0.912048 0.461330 0.469644 -0.913269 0.460969 0.462839 -0.943051 0.470522 0.480985 -0.912679 0.471922 0.478349 0.467942 0.507214 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 4.3087 9.4188 9.4175 9.4131 8.7594 0.5278 0.5270 8.9164 0.5483 8.9229 0.4924 0.5290 0.4975 8.8976 0.5211 8.9326 0.5316 8.9294 0.5309 0.5238 8.8981 0.5266 0.5234 8.9528 0.5325 0.5299 8.9126 0.5395 0.5354 8.9156 0.5378 0.5401 8.9077 0.5260 0.5271 8.9120 0.5387 0.5304 8.9133 0.5390 0.5372 8.9431 0.5295 0.5190 8.9127 0.5281 0.5217 0.5321 0.4928 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 0.6913 -0.4188 -0.4175 -0.4131 -0.7594 0.4722 0.4730 -0.9164 0.4517 -0.9229 0.5076 0.4710 0.5025 -0.8976 0.4789 -0.9326 0.4684 -0.9294 0.4691 0.4762 -0.8981 0.4734 0.4766 -0.9528 0.4675 0.4701 -0.9126 0.4605 0.4646 -0.9156 0.4622 0.4599 -0.9077 0.4740 0.4729 -0.9120 0.4613 0.4696 -0.9133 0.4610 0.4628 -0.9431 0.4705 0.4810 -0.9127 0.4719 0.4783 0.4679 0.5072 3.6793 0.9908 0.9831 0.9826 1.8993 0.7617 0.7918 1.6332 0.7939 1.6482 0.7680 0.8020 0.7744 1.7007 0.7944 1.6338 0.8096 1.6675 0.8024 0.7914 1.6967 0.7605 0.7995 1.6091 0.8081 0.8053 1.6325 0.7720 0.8084 1.6304 0.8138 0.7722 1.6600 0.8042 0.7624 1.6392 0.7713 0.8029 1.6417 0.8117 0.7883 1.6522 0.8086 0.7859 1.6430 0.7645 0.7521 0.8043 0.7709 3.6793 0.9908 0.9831 0.9826 1.8993 0.7617 0.7918 1.6332 0.7939 1.6482 0.7680 0.8020 0.7744 1.7007 0.7944 1.6338 0.8096 1.6675 0.8024 0.7914 1.6967 0.7605 0.7995 1.6091 0.8081 0.8053 1.6325 0.7720 0.8084 1.6304 0.8138 0.7722 1.6600 0.8042 0.7624 1.6392 0.7713 0.8029 1.6417 0.8117 0.7883 1.6522 0.8086 0.7859 1.6430 0.7645 0.7521 0.8043 0.7709 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8670 0.8978 0.9217 0.8730 0.1157 0.1236 0.7426 0.7597 0.6984 0.7578 0.6563 0.1795 0.5077 0.5245 0.5535 0.2553 0.1446 0.2477 0.6117 0.1402 0.1471 0.6309 0.1791 0.6594 0.6664 0.1420 0.1338 0.7586 0.6221 0.1291 0.1738 0.6576 0.6409 0.1615 0.7734 0.6646 0.1638 0.6496 0.7736 0.1769 0.6302 0.7573 0.2119 0.1700 0.7725 0.6570 0.1437 0.6782 0.7389 0.6284 0.6536 0.7583 0.6704 0 1 0 2 0 3 0 4 4 19 4 43 4 46 5 13 6 15 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 18 13 24 15 16 16 35 17 18 17 19 17 28 17 39 20 21 20 22 20 47 22 38 23 24 23 25 25 41 26 27 26 28 26 30 29 30 29 31 29 42 32 33 32 34 32 48 33 44 35 36 35 37 37 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023069265 -1468.213414072671 13.72697 -11.07761 2.64936 -15.60803 14.68190 -0.92613 3.28695 -2.13188 1.15507 3.03497 7.71427 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:-.8454,1.6025,-.4846;-2.1373,1.4617,-1.0604;-.7958,2.8906,.0901;-.6822,.634,.5081;.2047,1.409,-1.4664;3.056,-1.7443,1.3268;-2.9399,-.2537,-1.2943;.8169,-1.0006,3.33;-.0257,-1.289,2.9602;-1.9913,-2.4273,.4152;-.9716,-2.4471,.1761;.6994,-.0343,3.4709;-2.4889,-1.9039,-.3306;2.2663,-1.2285,1.1334;1.7878,-1.1216,1.9972;-3.1873,-1.1831,-1.4107;-2.7424,-1.4565,-2.2547;2.6863,1.1383,-.1699;2.5645,.2922,.3152;1.8661,1.2388,-.6918;.3907,1.6522,3.5912;.6141,2.0419,4.4428;.9185,2.1472,2.9152;.3855,-2.5786,-.3108;1.0532,-2.14,.2615;.4332,-2.08,-1.1635;4.4204,.4372,-2.1888;4.5302,1.2336,-2.7176;3.8301,.7094,-1.4536;2.9117,-1.2118,-3.707;3.4704,-.6119,-3.1586;3.2443,-2.0945,-3.5158;-2.6327,-1.3796,2.6497;-2.4645,-.4167,2.8082;-2.2244,-1.837,3.3904;-1.8642,-1.9041,-3.6215;-1.8429,-2.8661,-3.5912;-.9661,-1.6281,-3.3289;1.7645,2.9936,1.7202;2.1717,2.3403,1.1154;1.013,3.3263,1.2155;.4949,-1.1254,-2.5677;1.3817,-1.1579,-3.0076;.3965,-.2162,-2.2201;-2.3019,1.2387,3.1573;-2.5141,1.6983,2.3391;.2048,2.0798,-2.1582;-1.3534,1.4309,3.3057;-2.1677,-1.9703,1.3097; 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 2108.4491611520 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 1.965e-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 0.062 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:-.8454,1.6025,-.4846;-2.1373,1.4617,-1.0604;-.7958,2.8906,.0901;-.6822,.634,.5081;.2047,1.409,-1.4664;3.056,-1.7443,1.3268;-2.9399,-.2537,-1.2943;.8169,-1.0006,3.33;-.0257,-1.289,2.9602;-1.9913,-2.4273,.4152;-.9716,-2.4471,.1761;.6994,-.0343,3.4709;-2.4889,-1.9039,-.3306;2.2663,-1.2285,1.1334;1.7878,-1.1216,1.9972;-3.1873,-1.1831,-1.4107;-2.7424,-1.4565,-2.2547;2.6863,1.1383,-.1699;2.5645,.2922,.3152;1.8661,1.2388,-.6918;.3907,1.6522,3.5912;.6141,2.0419,4.4428;.9185,2.1472,2.9152;.3855,-2.5786,-.3108;1.0532,-2.14,.2615;.4332,-2.08,-1.1635;4.4204,.4372,-2.1888;4.5302,1.2336,-2.7176;3.8301,.7094,-1.4536;2.9117,-1.2118,-3.707;3.4704,-.6119,-3.1586;3.2443,-2.0945,-3.5158;-2.6327,-1.3796,2.6497;-2.4645,-.4167,2.8082;-2.2244,-1.837,3.3904;-1.8642,-1.9041,-3.6215;-1.8429,-2.8661,-3.5912;-.9661,-1.6281,-3.3289;1.7645,2.9936,1.7202;2.1717,2.3403,1.1154;1.013,3.3263,1.2155;.4949,-1.1254,-2.5677;1.3817,-1.1579,-3.0076;.3965,-.2162,-2.2201;-2.3019,1.2387,3.1573;-2.5141,1.6983,2.3391;.2048,2.0798,-2.1582;-1.3534,1.4309,3.3057;-2.1677,-1.9703,1.3097; 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 3437 GEPOL Volume 2050.4885 GEPOL Surface-area 1518.3410 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2758353] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35876782 2108.44916115 -3576.80792897 -6237.16366012 2660.35573115 -0.11085733 -2927.49487852 1459.13611070 2.00632063 91.000261435682 91.000261435682 182.000522871364 -94.329759534444 -8.223152088793 -102.552911623237 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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46.9853 47.0950 47.3007 47.5634 47.8235 47.9154 48.0074 48.0309 48.1052 48.1817 48.2023 48.2161 48.2249 48.2431 48.2738 48.3031 48.3269 48.3869 48.4360 48.4610 48.5079 48.5509 48.5741 48.6195 48.6804 48.6863 48.7273 48.7669 48.7837 48.8443 48.9025 49.0388 49.2003 49.2318 49.2523 49.3291 49.4655 49.5495 49.6944 49.9516 50.2325 50.7262 50.7669 51.1405 51.3414 51.6839 51.9724 52.2456 52.5469 52.7982 53.2234 53.4706 53.7420 53.8888 54.0026 54.1306 54.4424 54.5090 54.8349 55.2375 55.4988 57.0833 57.4966 63.6629 66.1798 67.1081 67.5267 68.0100 68.3590 68.5283 68.7060 68.7985 68.9927 69.0750 69.3045 69.7234 70.3360 70.9379 71.1372 71.9709 72.6342 73.6816 73.8844 74.3495 74.5748 74.6999 74.9408 75.0639 75.2276 75.4763 75.5876 75.7695 75.8831 76.0701 76.2454 76.7190 78.0592 79.6396 84.8395 87.5368 89.0329 89.3475 271.0582 687.9606 688.2608 689.8289 690.5115 691.2387 692.9546 694.2153 694.7853 695.0069 695.8248 696.2069 696.3890 696.8112 697.4201 699.2987 890.6811 891.0763 899.5384 -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 0.692175 -0.419228 -0.417891 -0.413359 -0.759403 0.472233 0.472914 -0.916442 0.451965 -0.922889 0.507681 0.471190 0.502549 -0.897900 0.479209 -0.932150 0.468397 -0.929492 0.469260 0.476276 -0.898112 0.473383 0.476545 -0.952780 0.467664 0.470219 -0.912461 0.460499 0.464641 -0.915606 0.462229 0.459927 -0.908024 0.473983 0.473175 -0.912126 0.461270 0.469654 -0.913764 0.461148 0.462684 -0.943038 0.470620 0.480932 -0.912618 0.471468 0.478334 0.467962 0.507095 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 4.3078 9.4192 9.4179 9.4134 8.7594 0.5278 0.5271 8.9164 0.5480 8.9229 0.4923 0.5288 0.4975 8.8979 0.5208 8.9322 0.5316 8.9295 0.5307 0.5237 8.8981 0.5266 0.5235 8.9528 0.5323 0.5298 8.9125 0.5395 0.5354 8.9156 0.5378 0.5401 8.9080 0.5260 0.5268 8.9121 0.5387 0.5303 8.9138 0.5389 0.5373 8.9430 0.5294 0.5191 8.9126 0.5285 0.5217 0.5320 0.4929 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 0.6922 -0.4192 -0.4179 -0.4134 -0.7594 0.4722 0.4729 -0.9164 0.4520 -0.9229 0.5077 0.4712 0.5025 -0.8979 0.4792 -0.9322 0.4684 -0.9295 0.4693 0.4763 -0.8981 0.4734 0.4765 -0.9528 0.4677 0.4702 -0.9125 0.4605 0.4646 -0.9156 0.4622 0.4599 -0.9080 0.4740 0.4732 -0.9121 0.4613 0.4697 -0.9138 0.4611 0.4627 -0.9430 0.4706 0.4809 -0.9126 0.4715 0.4783 0.4680 0.5071 3.6781 0.9903 0.9828 0.9824 1.8993 0.7617 0.7917 1.6331 0.7936 1.6483 0.7678 0.8019 0.7742 1.7004 0.7942 1.6342 0.8097 1.6677 0.8022 0.7913 1.6966 0.7605 0.7995 1.6090 0.8079 0.8052 1.6327 0.7720 0.8083 1.6304 0.8138 0.7722 1.6593 0.8043 0.7621 1.6391 0.7713 0.8028 1.6413 0.8116 0.7885 1.6524 0.8084 0.7859 1.6428 0.7648 0.7521 0.8042 0.7711 3.6781 0.9903 0.9828 0.9824 1.8993 0.7617 0.7917 1.6331 0.7936 1.6483 0.7678 0.8019 0.7742 1.7004 0.7942 1.6342 0.8097 1.6677 0.8022 0.7913 1.6966 0.7605 0.7995 1.6090 0.8079 0.8052 1.6327 0.7720 0.8083 1.6304 0.8138 0.7722 1.6593 0.8043 0.7621 1.6391 0.7713 0.8028 1.6413 0.8116 0.7885 1.6524 0.8084 0.7859 1.6428 0.7648 0.7521 0.8042 0.7711 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8670 0.8972 0.9218 0.8727 0.1159 0.1235 0.7426 0.7596 0.6990 0.7579 0.6560 0.1801 0.5070 0.5244 0.5545 0.2559 0.1446 0.2476 0.6109 0.1406 0.1474 0.6310 0.1791 0.6590 0.6661 0.1419 0.1348 0.7586 0.6218 0.1291 0.1742 0.6572 0.6405 0.1617 0.7734 0.6646 0.1640 0.6493 0.7736 0.1771 0.6306 0.7572 0.2110 0.1695 0.7726 0.6569 0.1438 0.6772 0.7389 0.6281 0.6537 0.7590 0.6703 0 1 0 2 0 3 0 4 4 19 4 43 4 46 5 13 6 15 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 18 13 24 15 16 16 35 17 18 17 19 17 28 17 39 20 21 20 22 20 47 22 38 23 24 23 25 25 41 26 27 26 28 26 30 29 30 29 31 29 42 32 33 32 34 32 48 33 44 35 36 35 37 37 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023051309 -1468.213445619314 13.74331 -11.10323 2.64008 -15.60764 14.66270 -0.94494 3.31052 -2.14302 1.16749 3.03742 7.72052 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:-.847,1.6005,-.4841;-2.1371,1.4589,-1.0631;-.7997,2.8885,.0908;-.6853,.6325,.509;.2053,1.4074,-1.4632;3.0519,-1.7473,1.3258;-2.9408,-.2608,-1.2984;.8241,-.9991,3.3371;-.0202,-1.296,2.9811;-1.9882,-2.4301,.4135;-.9678,-2.4496,.1726;.7034,-.0323,3.4718;-2.4876,-1.9106,-.3341;2.262,-1.2307,1.1355;1.7854,-1.1246,2.001;-3.1859,-1.1906,-1.4151;-2.7417,-1.4619,-2.2601;2.6839,1.1363,-.1643;2.562,.2902,.3211;1.8644,1.236,-.6876;.3946,1.6552,3.5857;.6205,2.0451,4.4364;.921,2.15,2.9081;.3864,-2.5785,-.3148;1.0537,-2.1398,.2581;.433,-2.0794,-1.1673;4.4188,.4346,-2.1817;4.5304,1.2316,-2.7091;3.8287,.707,-1.4464;2.9094,-1.2071,-3.7055;3.4678,-.6095,-3.154;3.2421,-2.0905,-3.5179;-2.6266,-1.3736,2.6458;-2.459,-.4118,2.8097;-2.2319,-1.8353,3.3929;-1.8652,-1.9018,-3.6315;-1.8425,-2.864,-3.6071;-.9676,-1.6263,-3.3367;1.7643,2.9969,1.7131;2.1712,2.3412,1.1103;1.0119,3.3268,1.2081;.4913,-1.1255,-2.5714;1.3792,-1.1567,-3.0098;.3928,-.2171,-2.2217;-2.3002,1.2439,3.1694;-2.5207,1.711,2.3573;.2064,2.0779,-2.1549;-1.3506,1.4363,3.3115;-2.1627,-1.9688,1.3055; 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 2108.2987941461 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 1.965e-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 0.032 sec Total time needed 0.060 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:-.847,1.6005,-.4841;-2.1371,1.4589,-1.0631;-.7997,2.8885,.0908;-.6853,.6325,.509;.2053,1.4074,-1.4632;3.0519,-1.7473,1.3258;-2.9408,-.2608,-1.2984;.8241,-.9991,3.3371;-.0202,-1.296,2.9811;-1.9882,-2.4301,.4135;-.9678,-2.4496,.1726;.7034,-.0323,3.4718;-2.4876,-1.9106,-.3341;2.262,-1.2307,1.1355;1.7854,-1.1246,2.001;-3.1859,-1.1906,-1.4151;-2.7417,-1.4619,-2.2601;2.6839,1.1363,-.1643;2.562,.2902,.3211;1.8644,1.236,-.6876;.3946,1.6552,3.5857;.6205,2.0451,4.4364;.921,2.15,2.9081;.3864,-2.5785,-.3148;1.0537,-2.1398,.2581;.433,-2.0794,-1.1673;4.4188,.4346,-2.1817;4.5304,1.2316,-2.7091;3.8287,.707,-1.4464;2.9094,-1.2071,-3.7055;3.4678,-.6095,-3.154;3.2421,-2.0905,-3.5179;-2.6266,-1.3736,2.6458;-2.459,-.4118,2.8097;-2.2319,-1.8353,3.3929;-1.8652,-1.9018,-3.6315;-1.8425,-2.864,-3.6071;-.9676,-1.6263,-3.3367;1.7643,2.9969,1.7131;2.1712,2.3412,1.1103;1.0119,3.3268,1.2081;.4913,-1.1255,-2.5714;1.3792,-1.1567,-3.0098;.3928,-.2171,-2.2217;-2.3002,1.2439,3.1694;-2.5207,1.711,2.3573;.2064,2.0779,-2.1549;-1.3506,1.4363,3.3115;-2.1627,-1.9688,1.3055; 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 3440 GEPOL Volume 2050.6231 GEPOL Surface-area 1518.9617 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2759568] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35877620 2108.29879415 -3576.65757034 -6236.91309472 2660.25552438 -0.11077329 -2927.49517296 1459.13639676 2.00632044 91.000258470219 91.000258470219 182.000516940439 -94.329923463708 -8.223257816524 -102.553181280232 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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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 0.691642 -0.419138 -0.417868 -0.413181 -0.759245 0.472245 0.472779 -0.916316 0.452157 -0.922848 0.507749 0.471252 0.502602 -0.898077 0.479408 -0.931851 0.468370 -0.929614 0.469410 0.476413 -0.898210 0.473317 0.476544 -0.952842 0.467942 0.470344 -0.912424 0.460523 0.464752 -0.915652 0.462288 0.459937 -0.908323 0.473924 0.473300 -0.912164 0.461231 0.469638 -0.914203 0.461341 0.462586 -0.943033 0.470725 0.480913 -0.912591 0.470994 0.478305 0.468004 0.506947 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 4.3084 9.4191 9.4179 9.4132 8.7592 0.5278 0.5272 8.9163 0.5478 8.9228 0.4923 0.5287 0.4974 8.8981 0.5206 8.9319 0.5316 8.9296 0.5306 0.5236 8.8982 0.5267 0.5235 8.9528 0.5321 0.5297 8.9124 0.5395 0.5352 8.9157 0.5377 0.5401 8.9083 0.5261 0.5267 8.9122 0.5388 0.5304 8.9142 0.5387 0.5374 8.9430 0.5293 0.5191 8.9126 0.5290 0.5217 0.5320 0.4931 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 0.6916 -0.4191 -0.4179 -0.4132 -0.7592 0.4722 0.4728 -0.9163 0.4522 -0.9228 0.5077 0.4713 0.5026 -0.8981 0.4794 -0.9319 0.4684 -0.9296 0.4694 0.4764 -0.8982 0.4733 0.4765 -0.9528 0.4679 0.4703 -0.9124 0.4605 0.4648 -0.9157 0.4623 0.4599 -0.9083 0.4739 0.4733 -0.9122 0.4612 0.4696 -0.9142 0.4613 0.4626 -0.9430 0.4707 0.4809 -0.9126 0.4710 0.4783 0.4680 0.5069 3.6787 0.9902 0.9828 0.9826 1.8994 0.7617 0.7917 1.6333 0.7933 1.6485 0.7675 0.8018 0.7741 1.7004 0.7940 1.6344 0.8098 1.6679 0.8021 0.7911 1.6965 0.7605 0.7996 1.6090 0.8077 0.8052 1.6329 0.7719 0.8081 1.6304 0.8137 0.7722 1.6587 0.8044 0.7619 1.6391 0.7714 0.8028 1.6409 0.8115 0.7886 1.6525 0.8083 0.7859 1.6425 0.7651 0.7521 0.8041 0.7713 3.6787 0.9902 0.9828 0.9826 1.8994 0.7617 0.7917 1.6333 0.7933 1.6485 0.7675 0.8018 0.7741 1.7004 0.7940 1.6344 0.8098 1.6679 0.8021 0.7911 1.6965 0.7605 0.7996 1.6090 0.8077 0.8052 1.6329 0.7719 0.8081 1.6304 0.8137 0.7722 1.6587 0.8044 0.7619 1.6391 0.7714 0.8028 1.6409 0.8115 0.7886 1.6525 0.8083 0.7859 1.6425 0.7651 0.7521 0.8041 0.7713 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8677 0.8971 0.9225 0.8726 0.1162 0.1235 0.7426 0.7596 0.6996 0.7579 0.6559 0.1807 0.5058 0.5247 0.5556 0.2568 0.1446 0.2473 0.6101 0.1409 0.1478 0.6311 0.1791 0.6585 0.6656 0.1419 0.1358 0.7587 0.6214 0.1293 0.1747 0.6565 0.6401 0.1621 0.7733 0.6645 0.1643 0.6490 0.7736 0.1773 0.6310 0.7572 0.2100 0.1690 0.7726 0.6568 0.1438 0.6761 0.7389 0.6277 0.6538 0.7597 0.6701 0 1 0 2 0 3 0 4 4 19 4 43 4 46 5 13 6 15 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 18 13 24 15 16 16 35 17 18 17 19 17 28 17 39 20 21 20 22 20 47 22 38 23 24 23 25 25 41 26 27 26 28 26 30 29 30 29 31 29 42 32 33 32 34 32 48 33 44 35 36 35 37 37 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023039176 -1468.213469552018 13.74954 -11.11665 2.63289 -15.59698 14.63634 -0.96064 3.31585 -2.14765 1.16820 3.03638 7.71786 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:-.8491,1.5949,-.4813;-2.1357,1.4495,-1.0639;-.8073,2.8828,.0926;-.6874,.6296,.5133;.2059,1.4036,-1.4567;3.0412,-1.7529,1.3259;-2.9426,-.2761,-1.3065;.8344,-.9964,3.3499;-.0147,-1.3034,3.0166;-1.9806,-2.4341,.4101;-.9591,-2.4518,.1649;.7093,-.0293,3.4771;-2.4836,-1.9213,-.3394;2.2504,-1.2361,1.1394;1.7792,-1.1279,2.0084;-3.1841,-1.2066,-1.4241;-2.7412,-1.4742,-2.2709;2.6782,1.1305,-.1543;2.5548,.2848,.3319;1.8601,1.2293,-.6805;.4037,1.6607,3.5748;.6352,2.0508,4.4238;.9256,2.1558,2.8932;.3889,-2.58,-.3231;1.0539,-2.1402,.2522;.4335,-2.079,-1.175;4.4161,.4297,-2.1668;4.5323,1.2281,-2.6913;3.8257,.7019,-1.4317;2.9054,-1.1977,-3.7033;3.4631,-.6047,-3.1458;3.2372,-2.0828,-3.523;-2.6168,-1.362,2.6398;-2.4524,-.4015,2.812;-2.2356,-1.829,3.3916;-1.8674,-1.8967,-3.6512;-1.8422,-2.859,-3.6396;-.9708,-1.6224,-3.3524;1.7632,3.0042,1.6992;2.1693,2.3438,1.1002;1.0095,3.3301,1.1938;.4854,-1.1251,-2.5778;1.3745,-1.1537,-3.0143;.3858,-.2185,-2.224;-2.2951,1.2538,3.1925;-2.5304,1.7349,2.3922;.2076,2.0739,-2.1481;-1.3433,1.4451,3.323;-2.1522,-1.9669,1.2983; 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 2108.4262511615 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 1.961e-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:-.8491,1.5949,-.4813;-2.1357,1.4495,-1.0639;-.8073,2.8828,.0926;-.6874,.6296,.5133;.2059,1.4036,-1.4567;3.0412,-1.7529,1.3259;-2.9426,-.2761,-1.3065;.8344,-.9964,3.3499;-.0147,-1.3034,3.0166;-1.9806,-2.4341,.4101;-.9591,-2.4518,.1649;.7093,-.0293,3.4771;-2.4836,-1.9213,-.3394;2.2504,-1.2361,1.1394;1.7792,-1.1279,2.0084;-3.1841,-1.2066,-1.4241;-2.7412,-1.4742,-2.2709;2.6782,1.1305,-.1543;2.5548,.2848,.3319;1.8601,1.2293,-.6805;.4037,1.6607,3.5748;.6352,2.0508,4.4238;.9256,2.1558,2.8932;.3889,-2.58,-.3231;1.0539,-2.1402,.2522;.4335,-2.079,-1.175;4.4161,.4297,-2.1668;4.5323,1.2281,-2.6913;3.8257,.7019,-1.4317;2.9054,-1.1977,-3.7033;3.4631,-.6047,-3.1458;3.2372,-2.0828,-3.523;-2.6168,-1.362,2.6398;-2.4524,-.4015,2.812;-2.2356,-1.829,3.3916;-1.8674,-1.8967,-3.6512;-1.8422,-2.859,-3.6396;-.9708,-1.6224,-3.3524;1.7632,3.0042,1.6992;2.1693,2.3438,1.1002;1.0095,3.3301,1.1938;.4854,-1.1251,-2.5778;1.3745,-1.1537,-3.0143;.3858,-.2185,-2.224;-2.2951,1.2538,3.1925;-2.5304,1.7349,2.3922;.2076,2.0739,-2.1481;-1.3433,1.4451,3.323;-2.1522,-1.9669,1.2983; 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 3442 GEPOL Volume 2050.4789 GEPOL Surface-area 1519.5840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2760711] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35884697 2108.42625116 -3576.78509813 -6237.24012616 2660.45502802 -0.11071443 -2927.50276144 1459.14391447 2.00631530 91.000254906648 91.000254906648 182.000509813295 -94.330928160540 -8.223572020807 -102.554500181347 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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4.7404 5.0086 5.2665 5.4081 5.9024 6.2994 6.4594 6.7255 7.3332 7.7667 8.0735 8.1382 8.4224 8.5527 8.6244 8.7814 9.2832 9.3694 9.4340 9.5512 9.5994 9.8680 10.0302 10.2342 10.3423 10.5999 10.7362 11.4643 12.9803 13.3978 13.8914 15.3250 20.7186 21.6259 22.1107 22.6386 22.7202 22.8667 22.9515 23.2801 23.3483 23.5490 23.6272 23.8891 24.0847 24.2055 24.4301 24.5803 25.0391 25.2332 25.2763 25.5114 25.5764 25.7273 25.9142 26.0460 26.2870 26.3593 26.7885 26.8464 27.0656 27.2510 27.5516 27.6694 27.8542 27.9862 28.1367 28.2108 28.3380 28.4527 28.8926 29.0801 29.1546 29.3935 29.9822 30.4229 30.6740 30.9709 31.2268 31.3693 31.4703 31.7530 31.7701 31.8326 32.0229 32.0308 32.2115 32.5177 32.5485 32.8138 32.9479 33.0549 33.1424 33.1719 33.4749 33.5648 33.8454 33.8990 33.9983 34.1733 34.3380 34.4633 34.5192 34.7063 34.9591 35.3439 35.7579 36.0837 36.2111 36.4596 36.8042 37.1127 37.4473 37.7660 38.0524 38.3155 39.7054 40.0433 40.1316 40.6934 41.3791 41.8283 41.9549 44.0613 45.8892 46.5084 46.7474 46.9916 47.0937 47.2998 47.5808 47.8331 47.9255 48.0157 48.0225 48.1043 48.1825 48.2166 48.2236 48.2307 48.2443 48.2807 48.3045 48.3211 48.3781 48.4341 48.4623 48.5063 48.5505 48.5768 48.6169 48.6787 48.6862 48.7162 48.7695 48.7851 48.8466 48.9121 49.0384 49.1909 49.2542 49.2666 49.3313 49.4847 49.5506 49.7150 49.9607 50.2071 50.7235 50.7595 51.1133 51.2934 51.6685 51.9847 52.2457 52.5422 52.7892 53.1889 53.4783 53.7432 53.8547 53.9863 54.1221 54.4067 54.5042 54.8310 55.2687 55.4911 57.0792 57.5023 63.6774 66.2192 67.1769 67.5709 68.0891 68.4319 68.5410 68.7202 68.8112 69.0061 69.0574 69.3217 69.7413 70.1959 70.9683 71.1705 72.0308 72.6653 73.7539 73.9253 74.3473 74.5748 74.7013 74.9383 75.0574 75.1658 75.5446 75.6000 75.7394 75.9892 76.1357 76.2563 76.7668 78.0720 79.6680 84.8833 87.5706 89.0865 89.3825 271.0896 687.9527 688.2760 689.8057 690.5233 691.2487 692.9424 694.2149 694.8234 695.0459 695.8674 696.2254 696.3824 696.8314 697.4420 699.2652 890.7161 891.1273 899.5330 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 0.689452 -0.418392 -0.417543 -0.412474 -0.758978 0.472298 0.472477 -0.916081 0.452399 -0.922691 0.507859 0.471427 0.502660 -0.898214 0.479797 -0.931299 0.468285 -0.929913 0.469660 0.476699 -0.898492 0.473183 0.476573 -0.953039 0.468619 0.470525 -0.912530 0.460513 0.464978 -0.915711 0.462362 0.459991 -0.908567 0.473664 0.473298 -0.912177 0.461223 0.469550 -0.914839 0.461715 0.462531 -0.943068 0.470876 0.480928 -0.912648 0.470198 0.478280 0.468105 0.506532 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 4.3105 9.4184 9.4175 9.4125 8.7590 0.5277 0.5275 8.9161 0.5476 8.9227 0.4921 0.5286 0.4973 8.8982 0.5202 8.9313 0.5317 8.9299 0.5303 0.5233 8.8985 0.5268 0.5234 8.9530 0.5314 0.5295 8.9125 0.5395 0.5350 8.9157 0.5376 0.5400 8.9086 0.5263 0.5267 8.9122 0.5388 0.5305 8.9148 0.5383 0.5375 8.9431 0.5291 0.5191 8.9126 0.5298 0.5217 0.5319 0.4935 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 0.6895 -0.4184 -0.4175 -0.4125 -0.7590 0.4723 0.4725 -0.9161 0.4524 -0.9227 0.5079 0.4714 0.5027 -0.8982 0.4798 -0.9313 0.4683 -0.9299 0.4697 0.4767 -0.8985 0.4732 0.4766 -0.9530 0.4686 0.4705 -0.9125 0.4605 0.4650 -0.9157 0.4624 0.4600 -0.9086 0.4737 0.4733 -0.9122 0.4612 0.4695 -0.9148 0.4617 0.4625 -0.9431 0.4709 0.4809 -0.9126 0.4702 0.4783 0.4681 0.5065 3.6816 0.9907 0.9830 0.9834 1.8997 0.7616 0.7916 1.6338 0.7930 1.6488 0.7669 0.8015 0.7740 1.7008 0.7937 1.6348 0.8100 1.6682 0.8019 0.7908 1.6961 0.7606 0.7997 1.6091 0.8071 0.8051 1.6329 0.7720 0.8079 1.6304 0.8137 0.7721 1.6580 0.8048 0.7618 1.6390 0.7714 0.8029 1.6406 0.8113 0.7888 1.6527 0.8081 0.7858 1.6418 0.7657 0.7520 0.8040 0.7719 3.6816 0.9907 0.9830 0.9834 1.8997 0.7616 0.7916 1.6338 0.7930 1.6488 0.7669 0.8015 0.7740 1.7008 0.7937 1.6348 0.8100 1.6682 0.8019 0.7908 1.6961 0.7606 0.7997 1.6091 0.8071 0.8051 1.6329 0.7720 0.8079 1.6304 0.8137 0.7721 1.6580 0.8048 0.7618 1.6390 0.7714 0.8029 1.6406 0.8113 0.7888 1.6527 0.8081 0.7858 1.6418 0.7657 0.7520 0.8040 0.7719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8696 0.8974 0.9240 0.8722 0.1169 0.1235 0.7427 0.7595 0.7007 0.7579 0.6557 0.1816 0.5031 0.5254 0.5579 0.2591 0.1445 0.2466 0.6087 0.1415 0.1488 0.6314 0.1790 0.6578 0.6647 0.1420 0.1373 0.7588 0.6204 0.1296 0.1757 0.6549 0.6393 0.1628 0.7733 0.6642 0.1646 0.6486 0.7735 0.1777 0.6320 0.7572 0.2082 0.1682 0.7726 0.6570 0.1437 0.6744 0.7388 0.6272 0.6538 0.7608 0.6697 0 1 0 2 0 3 0 4 4 19 4 43 4 46 5 13 6 15 7 8 7 11 7 14 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 18 13 24 15 16 16 35 17 18 17 19 17 28 17 39 20 21 20 22 20 47 22 38 23 24 23 25 25 41 26 27 26 28 26 30 29 30 29 31 29 42 32 33 32 34 32 48 33 44 35 36 35 37 37 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023028694 -1468.213487953043 13.75333 -11.12883 2.62450 -15.54726 14.57541 -0.97185 3.30122 -2.13839 1.16283 3.03062 7.70323 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:-.8491,1.5949,-.4813;-2.1357,1.4495,-1.0639;-.8073,2.8828,.0926;-.6874,.6296,.5133;.2059,1.4036,-1.4567;3.0412,-1.7529,1.3259;-2.9426,-.2761,-1.3065;.8344,-.9964,3.3499;-.0147,-1.3034,3.0166;-1.9806,-2.4341,.4101;-.9591,-2.4518,.1649;.7093,-.0293,3.4771;-2.4836,-1.9213,-.3394;2.2504,-1.2361,1.1394;1.7792,-1.1279,2.0084;-3.1841,-1.2066,-1.4241;-2.7412,-1.4742,-2.2709;2.6782,1.1305,-.1543;2.5548,.2848,.3319;1.8601,1.2293,-.6805;.4037,1.6607,3.5748;.6352,2.0508,4.4238;.9256,2.1558,2.8932;.3889,-2.58,-.3231;1.0539,-2.1402,.2522;.4335,-2.079,-1.175;4.4161,.4297,-2.1668;4.5323,1.2281,-2.6913;3.8257,.7019,-1.4317;2.9054,-1.1977,-3.7033;3.4631,-.6047,-3.1458;3.2372,-2.0828,-3.523;-2.6168,-1.362,2.6398;-2.4524,-.4015,2.812;-2.2356,-1.829,3.3916;-1.8674,-1.8967,-3.6512;-1.8422,-2.859,-3.6396;-.9708,-1.6224,-3.3524;1.7632,3.0042,1.6992;2.1693,2.3438,1.1002;1.0095,3.3301,1.1938;.4854,-1.1251,-2.5778;1.3745,-1.1537,-3.0143;.3858,-.2185,-2.224;-2.2951,1.2538,3.1925;-2.5304,1.7349,2.3922;.2076,2.0739,-2.1481;-1.3433,1.4451,3.323;-2.1522,-1.9669,1.2983; 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 2108.4262511615 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 1.961e-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 0.058 sec Total time needed 0.087 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:-.8491,1.5949,-.4813;-2.1357,1.4495,-1.0639;-.8073,2.8828,.0926;-.6874,.6296,.5133;.2059,1.4036,-1.4567;3.0412,-1.7529,1.3259;-2.9426,-.2761,-1.3065;.8344,-.9964,3.3499;-.0147,-1.3034,3.0166;-1.9806,-2.4341,.4101;-.9591,-2.4518,.1649;.7093,-.0293,3.4771;-2.4836,-1.9213,-.3394;2.2504,-1.2361,1.1394;1.7792,-1.1279,2.0084;-3.1841,-1.2066,-1.4241;-2.7412,-1.4742,-2.2709;2.6782,1.1305,-.1543;2.5548,.2848,.3319;1.8601,1.2293,-.6805;.4037,1.6607,3.5748;.6352,2.0508,4.4238;.9256,2.1558,2.8932;.3889,-2.58,-.3231;1.0539,-2.1402,.2522;.4335,-2.079,-1.175;4.4161,.4297,-2.1668;4.5323,1.2281,-2.6913;3.8257,.7019,-1.4317;2.9054,-1.1977,-3.7033;3.4631,-.6047,-3.1458;3.2372,-2.0828,-3.523;-2.6168,-1.362,2.6398;-2.4524,-.4015,2.812;-2.2356,-1.829,3.3916;-1.8674,-1.8967,-3.6512;-1.8422,-2.859,-3.6396;-.9708,-1.6224,-3.3524;1.7632,3.0042,1.6992;2.1693,2.3438,1.1002;1.0095,3.3301,1.1938;.4854,-1.1251,-2.5778;1.3745,-1.1537,-3.0143;.3858,-.2185,-2.224;-2.2951,1.2538,3.1925;-2.5304,1.7349,2.3922;.2076,2.0739,-2.1481;-1.3433,1.4451,3.323;-2.1522,-1.9669,1.2983; 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 3442 GEPOL Volume 2050.4789 GEPOL Surface-area 1519.5840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2761923] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35881413 2108.42625116 -3576.78506529 -6237.23805607 2660.45299079 -0.11071486 -2927.50070546 1459.14189134 2.00631667 91.000254900745 91.000254900745 182.000509801489 -94.330869862796 -8.223569963016 -102.554439825811 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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