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:-.2053,-1.7846,-1.404;.2719,-.8292,-2.3341;-1.4201,-2.3068,-1.8578;.7411,-2.8452,-1.3634;-.3897,-1.2074,-.0859;-1.4901,4.5102,-3.4881;-1.5351,1.9724,1.5886;.0929,4.9394,-.8236;-.1519,4.6727,-1.7378;-2.7099,-.4313,.7122;-3.1923,-.1044,-.1246;1.056,4.9338,-.8181;-2.4895,.4031,1.3562;-.6731,4.035,-3.3014;-.966,3.1539,-2.9942;-2.0976,1.4273,2.1864;-1.4826,.9776,2.8226;2.1767,.167,3.0764;2.937,.5846,3.492;2.3925,-.7951,2.9964;3.3624,.0517,-1.201;3.4242,-.8584,-.8484;2.8411,-.043,-2.0046;-3.7606,.3656,-1.4849;-3.7834,-.4371,-2.0236;-2.9741,.8634,-1.8146;2.5281,-2.4661,2.6932;2.8348,-2.501,1.7699;1.5686,-2.6346,2.633;-.5347,-.0027,3.8214;-.6252,-.886,3.425;.4057,.2059,3.6764;-.2542,-2.5015,2.3959;-.8102,-3.2863,2.4135;-.3141,-2.157,1.4848;3.2097,-2.4755,-.0584;2.359,-2.6981,-.4668;3.8256,-3.1439,-.3757;-1.4559,1.6272,-2.141;-1.1639,1.9202,-1.2408;-.8644,.8972,-2.3662;-.5897,2.5427,.2437;-.3112,3.4471,-.0341;.2254,2.0026,.3422;1.3771,.735,.5428;1.7237,.5829,1.4489;.2678,-.5016,.1377;2.1248,.5799,-.0746;-1.8134,-.7725,.3886; 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 2103.0544186444 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 1.781e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.090 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:-.2053,-1.7846,-1.404;.2719,-.8292,-2.3341;-1.4201,-2.3068,-1.8578;.7411,-2.8452,-1.3634;-.3897,-1.2074,-.0859;-1.4901,4.5102,-3.4881;-1.5351,1.9724,1.5886;.0929,4.9394,-.8236;-.1519,4.6727,-1.7378;-2.7099,-.4313,.7122;-3.1923,-.1044,-.1246;1.056,4.9338,-.8181;-2.4895,.4031,1.3562;-.6731,4.035,-3.3014;-.966,3.1539,-2.9942;-2.0976,1.4273,2.1864;-1.4826,.9776,2.8226;2.1767,.167,3.0764;2.937,.5846,3.492;2.3925,-.7951,2.9964;3.3624,.0517,-1.201;3.4242,-.8584,-.8484;2.8411,-.043,-2.0046;-3.7606,.3656,-1.4849;-3.7834,-.4371,-2.0236;-2.9741,.8634,-1.8146;2.5281,-2.4661,2.6932;2.8348,-2.501,1.7699;1.5686,-2.6346,2.633;-.5347,-.0027,3.8214;-.6252,-.886,3.425;.4057,.2059,3.6764;-.2542,-2.5015,2.3959;-.8102,-3.2863,2.4135;-.3141,-2.157,1.4848;3.2097,-2.4755,-.0584;2.359,-2.6981,-.4668;3.8256,-3.1439,-.3757;-1.4559,1.6272,-2.141;-1.1639,1.9202,-1.2408;-.8644,.8972,-2.3662;-.5897,2.5427,.2437;-.3112,3.4471,-.0341;.2254,2.0026,.3422;1.3771,.735,.5428;1.7237,.5829,1.4489;.2678,-.5016,.1377;2.1248,.5799,-.0746;-1.8134,-.7725,.3886; 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 3386 GEPOL Volume 2037.3222 GEPOL Surface-area 1478.5835 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2613677] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36456458 2103.05441864 -3571.41898322 -6224.99810397 2653.57912074 -0.10613588 -2927.46084742 1459.09628284 2.00635207 90.999988453448 90.999988453448 181.999976906896 -94.321294204402 -8.225570514600 -102.546864719002 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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47.1152 47.2096 47.5217 47.7438 47.8492 47.9105 48.0042 48.0567 48.1074 48.1870 48.2145 48.2551 48.2879 48.3045 48.3496 48.3760 48.4735 48.4789 48.5282 48.5779 48.6065 48.6355 48.6460 48.7044 48.7259 48.7957 48.8405 48.8896 48.9342 48.9609 49.0965 49.1154 49.1626 49.2922 49.3874 49.4198 49.6737 49.8944 50.1118 50.2611 50.8147 51.0880 51.4475 51.4903 51.8292 52.3380 52.6791 52.8811 53.1944 53.3785 53.6432 53.6999 53.9381 54.1708 54.3222 54.7281 55.0449 55.3183 55.5415 55.9455 56.2724 57.4554 63.0846 66.3187 66.5531 67.5645 67.7539 67.8769 68.2937 68.4486 68.7375 68.8741 69.4652 69.6847 70.0810 70.1367 70.8609 71.3703 72.0382 72.6715 73.4450 73.6339 73.7265 73.8868 74.1138 74.1276 74.2453 74.3774 74.6882 74.7946 75.0565 75.3292 75.6411 75.8268 76.5082 78.3739 80.1782 85.0563 87.7817 88.9410 89.2605 270.8070 687.6046 688.4044 689.2480 690.9818 691.4990 692.6482 693.9089 693.9493 694.4300 695.4795 695.9622 696.3754 697.3001 698.0979 699.2992 890.3287 891.0526 898.9915 -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 0.708823 -0.421874 -0.405483 -0.419325 -0.817733 0.460927 0.474140 -0.911805 0.457545 -0.919386 0.497368 0.459788 0.502793 -0.907946 0.462733 -0.938381 0.473094 -0.899395 0.471301 0.468003 -0.905071 0.462407 0.459916 -0.900993 0.470650 0.475496 -0.936973 0.456082 0.455563 -0.927416 0.453203 0.458707 -0.892891 0.470311 0.479766 -0.879607 0.481520 0.477854 -0.913325 0.471631 0.471905 -0.938680 0.466788 0.475608 -0.937181 0.471616 0.494110 0.465705 0.518112 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 4.2912 9.4219 9.4055 9.4193 8.8177 0.5391 0.5259 8.9118 0.5425 8.9194 0.5026 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0.8671 0.9545 0.8598 0.8737 0.1145 0.6010 0.1837 0.7736 0.6528 0.1442 0.6619 0.7741 0.1667 0.1548 0.5568 0.4716 0.5592 0.2251 0.2960 0.6790 0.1269 0.6291 0.1736 0.7607 0.6261 0.1140 0.1490 0.1778 0.6797 0.7667 0.1621 0.1276 0.7607 0.6463 0.1491 0.6979 0.6914 0.1145 0.1224 0.7091 0.6966 0.1039 0.7630 0.6613 0.6782 0.7567 0.6281 0.7143 0.1692 0.6408 0.6465 0.1395 0.6478 0.1624 0.6458 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 21 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 -0.023989530 -1468.211453470061 4.40926 -2.38455 2.02471 18.16567 -18.57116 -0.40549 15.70935 -16.06156 -0.35221 2.09474 5.32440 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:-.2012,-1.7839,-1.4025;.2732,-.8272,-2.3319;-1.4131,-2.3076,-1.8571;.7496,-2.8395,-1.3644;-.3855,-1.2068,-.0861;-1.4881,4.5052,-3.4891;-1.5357,1.9691,1.587;.0959,4.9342,-.8194;-.1554,4.6796,-1.7353;-2.7115,-.4351,.7102;-3.1943,-.1001,-.1237;1.0583,4.9353,-.8241;-2.4954,.3938,1.3644;-.6709,4.0344,-3.2974;-.9632,3.1519,-2.9945;-2.0981,1.4262,2.1866;-1.4804,.9779,2.8224;2.1767,.1697,3.075;2.9399,.5877,3.4854;2.3964,-.7912,2.9851;3.3622,.0517,-1.2034;3.4235,-.8554,-.8436;2.8384,-.0488,-2.0048;-3.762,.3678,-1.484;-3.7918,-.4319,-2.0223;-2.973,.8592,-1.8154;2.5216,-2.4653,2.6944;2.8305,-2.5056,1.7714;1.5626,-2.6344,2.6313;-.5327,-.0031,3.8208;-.6247,-.886,3.4242;.4084,.2025,3.6761;-.2581,-2.5032,2.3975;-.8176,-3.286,2.4128;-.3177,-2.1559,1.4868;3.2132,-2.4736,-.0554;2.3616,-2.6923,-.4648;3.8253,-3.1463,-.3724;-1.4601,1.6287,-2.1413;-1.1717,1.9202,-1.2398;-.8645,.9017,-2.3651;-.5893,2.5389,.2426;-.3124,3.4441,-.0333;.2273,2.001,.3407;1.3781,.7353,.5423;1.7269,.5833,1.4481;.272,-.5019,.1401;2.1253,.5792,-.0776;-1.8109,-.7681,.3839; 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 2103.5214127868 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 1.777e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.085 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.2012,-1.7839,-1.4025;.2732,-.8272,-2.3319;-1.4131,-2.3076,-1.8571;.7496,-2.8395,-1.3644;-.3855,-1.2068,-.0861;-1.4881,4.5052,-3.4891;-1.5357,1.9691,1.587;.0959,4.9342,-.8194;-.1554,4.6796,-1.7353;-2.7115,-.4351,.7102;-3.1943,-.1001,-.1237;1.0583,4.9353,-.8241;-2.4954,.3938,1.3644;-.6709,4.0344,-3.2974;-.9632,3.1519,-2.9945;-2.0981,1.4262,2.1866;-1.4804,.9779,2.8224;2.1767,.1697,3.075;2.9399,.5877,3.4854;2.3964,-.7912,2.9851;3.3622,.0517,-1.2034;3.4235,-.8554,-.8436;2.8384,-.0488,-2.0048;-3.762,.3678,-1.484;-3.7918,-.4319,-2.0223;-2.973,.8592,-1.8154;2.5216,-2.4653,2.6944;2.8305,-2.5056,1.7714;1.5626,-2.6344,2.6313;-.5327,-.0031,3.8208;-.6247,-.886,3.4242;.4084,.2025,3.6761;-.2581,-2.5032,2.3975;-.8176,-3.286,2.4128;-.3177,-2.1559,1.4868;3.2132,-2.4736,-.0554;2.3616,-2.6923,-.4648;3.8253,-3.1463,-.3724;-1.4601,1.6287,-2.1413;-1.1717,1.9202,-1.2398;-.8645,.9017,-2.3651;-.5893,2.5389,.2426;-.3124,3.4441,-.0333;.2273,2.001,.3407;1.3781,.7353,.5423;1.7269,.5833,1.4481;.272,-.5019,.1401;2.1253,.5792,-.0776;-1.8109,-.7681,.3839; 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 3386 GEPOL Volume 2036.9761 GEPOL Surface-area 1477.9147 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2614463] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36474249 2103.52141279 -3571.88615528 -6225.93894659 2654.05279131 -0.10606206 -2927.46798264 1459.10324014 2.00634739 91.000003435139 91.000003435139 182.000006870279 -94.322192537246 -8.225831842771 -102.548024380016 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 0.706354 -0.421773 -0.404249 -0.418936 -0.816712 0.460789 0.473868 -0.911628 0.457661 -0.919561 0.497532 0.459740 0.502797 -0.907907 0.462692 -0.938477 0.472955 -0.899351 0.471450 0.468103 -0.904972 0.462411 0.459956 -0.901020 0.470563 0.475648 -0.936974 0.456035 0.455583 -0.927528 0.453169 0.458739 -0.892826 0.470443 0.479698 -0.879895 0.481621 0.477824 -0.913159 0.471761 0.471799 -0.938926 0.466982 0.475551 -0.937440 0.471732 0.494199 0.465726 0.517951 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 4.2936 9.4218 9.4042 9.4189 8.8167 0.5392 0.5261 8.9116 0.5423 8.9196 0.5025 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-0.0000 0.0000 0.0000 0.8672 0.9565 0.8598 0.8750 0.1145 0.6004 0.1843 0.7737 0.6530 0.1444 0.6621 0.7741 0.1667 0.1545 0.5565 0.4723 0.5586 0.2251 0.2955 0.6792 0.1269 0.6292 0.1735 0.7606 0.6257 0.1143 0.1496 0.1781 0.6795 0.7665 0.1626 0.1278 0.7610 0.6459 0.1494 0.6979 0.6912 0.1146 0.1228 0.7091 0.6964 0.1040 0.7629 0.6614 0.6776 0.7568 0.6280 0.7146 0.1692 0.6406 0.6464 0.1397 0.6470 0.1630 0.6452 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 21 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 -0.023997290 -1468.211508444412 4.35031 -2.34521 2.00509 18.15590 -18.55713 -0.40123 15.68615 -16.05823 -0.37208 2.07842 5.28292 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:-.1951,-1.7818,-1.4009;.2746,-.8237,-2.3307;-1.403,-2.3101,-1.8552;.7621,-2.831,-1.3644;-.381,-1.2053,-.0864;-1.4864,4.5008,-3.4907;-1.5374,1.9667,1.5887;.0974,4.9299,-.816;-.1542,4.6783,-1.7325;-2.711,-.4395,.711;-3.1996,-.1112,-.1231;1.0594,4.9388,-.8255;-2.4952,.3962,1.3568;-.6692,4.0334,-3.2944;-.9618,3.1511,-2.9919;-2.0997,1.4245,2.1887;-1.4786,.9749,2.8214;2.1787,.1733,3.069;2.9467,.5893,3.473;2.3917,-.7902,2.9849;3.3606,.051,-1.2054;3.4252,-.8538,-.8407;2.8351,-.056,-2.0051;-3.764,.3711,-1.4786;-3.8028,-.4225,-2.0225;-2.9744,.8599,-1.8118;2.5135,-2.4637,2.6944;2.8236,-2.5076,1.7716;1.5545,-2.6322,2.6294;-.5284,-.0034,3.8196;-.6225,-.8863,3.4241;.4129,.2,3.6727;-.2645,-2.5047,2.3984;-.8283,-3.2847,2.4116;-.3226,-2.1553,1.4879;3.2178,-2.471,-.0508;2.3655,-2.685,-.4622;3.8256,-3.1483,-.3669;-1.4654,1.6296,-2.1409;-1.1762,1.9191,-1.2392;-.8669,.9052,-2.3655;-.59,2.5355,.2425;-.3116,3.4402,-.0333;.2268,1.9972,.3395;1.3794,.7357,.5404;1.7308,.5848,1.4459;.2765,-.5012,.1432;2.126,.5793,-.0819;-1.8074,-.7672,.3824; 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 2104.2730702622 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 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.085 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1951,-1.7818,-1.4009;.2746,-.8237,-2.3307;-1.403,-2.3101,-1.8552;.7621,-2.831,-1.3644;-.381,-1.2053,-.0864;-1.4864,4.5008,-3.4907;-1.5374,1.9667,1.5887;.0974,4.9299,-.816;-.1542,4.6783,-1.7325;-2.711,-.4395,.711;-3.1996,-.1112,-.1231;1.0594,4.9388,-.8255;-2.4952,.3962,1.3568;-.6692,4.0334,-3.2944;-.9618,3.1511,-2.9919;-2.0997,1.4245,2.1887;-1.4786,.9749,2.8214;2.1787,.1733,3.069;2.9467,.5893,3.473;2.3917,-.7902,2.9849;3.3606,.051,-1.2054;3.4252,-.8538,-.8407;2.8351,-.056,-2.0051;-3.764,.3711,-1.4786;-3.8028,-.4225,-2.0225;-2.9744,.8599,-1.8118;2.5135,-2.4637,2.6944;2.8236,-2.5076,1.7716;1.5545,-2.6322,2.6294;-.5284,-.0034,3.8196;-.6225,-.8863,3.4241;.4129,.2,3.6727;-.2645,-2.5047,2.3984;-.8283,-3.2847,2.4116;-.3226,-2.1553,1.4879;3.2178,-2.471,-.0508;2.3655,-2.685,-.4622;3.8256,-3.1483,-.3669;-1.4654,1.6296,-2.1409;-1.1762,1.9191,-1.2392;-.8669,.9052,-2.3655;-.59,2.5355,.2425;-.3116,3.4402,-.0333;.2268,1.9972,.3395;1.3794,.7357,.5404;1.7308,.5848,1.4459;.2765,-.5012,.1432;2.126,.5793,-.0819;-1.8074,-.7672,.3824; 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 3391 GEPOL Volume 2036.2466 GEPOL Surface-area 1476.7878 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2615687] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36494234 2104.27307026 -3572.63801260 -6227.44593860 2654.80792599 -0.10613372 -2927.47647790 1459.11153556 2.00634181 91.000007988277 91.000007988277 182.000015976555 -94.323052187015 -8.226180313333 -102.549232500349 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 0.703853 -0.421859 -0.402846 -0.418707 -0.815796 0.460710 0.473715 -0.911577 0.457764 -0.919278 0.497688 0.459723 0.502384 -0.907914 0.462704 -0.938325 0.472668 -0.899290 0.471646 0.468283 -0.904789 0.462447 0.460026 -0.901262 0.470672 0.475757 -0.937173 0.455986 0.455664 -0.927578 0.453231 0.458748 -0.892690 0.470584 0.479687 -0.880251 0.481777 0.477755 -0.912978 0.471843 0.471720 -0.939285 0.467003 0.475499 -0.937961 0.471942 0.494420 0.465836 0.517826 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 4.2961 9.4219 9.4028 9.4187 8.8158 0.5393 0.5263 8.9116 0.5422 8.9193 0.5023 0.5403 0.4976 8.9079 0.5373 8.9383 0.5273 8.8993 0.5284 0.5317 8.9048 0.5376 0.5400 8.9013 0.5293 0.5242 8.9372 0.5440 0.5443 8.9276 0.5468 0.5413 8.8927 0.5294 0.5203 8.8803 0.5182 0.5222 8.9130 0.5282 0.5283 8.9393 0.5330 0.5245 8.9380 0.5281 0.5056 0.5342 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 0.7039 -0.4219 -0.4028 -0.4187 -0.8158 0.4607 0.4737 -0.9116 0.4578 -0.9193 0.4977 0.4597 0.5024 -0.9079 0.4627 -0.9383 0.4727 -0.8993 0.4716 0.4683 -0.9048 0.4624 0.4600 -0.9013 0.4707 0.4758 -0.9372 0.4560 0.4557 -0.9276 0.4532 0.4587 -0.8927 0.4706 0.4797 -0.8803 0.4818 0.4778 -0.9130 0.4718 0.4717 -0.9393 0.4670 0.4755 -0.9380 0.4719 0.4944 0.4658 0.5178 3.6569 0.9833 0.9943 0.9896 1.8415 0.7719 0.8008 1.6328 0.8171 1.6603 0.7830 0.7729 0.7683 1.6362 0.8073 1.6348 0.8045 1.6883 0.7633 0.8067 1.6452 0.8076 0.7783 1.6699 0.7650 0.7966 1.6101 0.8125 0.8133 1.6221 0.8125 0.8098 1.6915 0.7642 0.7868 1.7139 0.7813 0.7572 1.6831 0.8032 0.7857 1.6579 0.8111 0.7930 1.6556 0.8023 0.7764 0.8106 0.7566 3.6569 0.9833 0.9943 0.9896 1.8415 0.7719 0.8008 1.6328 0.8171 1.6603 0.7830 0.7729 0.7683 1.6362 0.8073 1.6348 0.8045 1.6883 0.7633 0.8067 1.6452 0.8076 0.7783 1.6699 0.7650 0.7966 1.6101 0.8125 0.8133 1.6221 0.8125 0.8098 1.6915 0.7642 0.7868 1.7139 0.7813 0.7572 1.6831 0.8032 0.7857 1.6579 0.8111 0.7930 1.6556 0.8023 0.7764 0.8106 0.7566 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8669 0.9587 0.8592 0.8766 0.1143 0.5994 0.1846 0.7739 0.6534 0.1441 0.6621 0.7742 0.1667 0.1544 0.5563 0.4732 0.5581 0.2252 0.2949 0.6792 0.1269 0.6294 0.1737 0.7603 0.6251 0.1145 0.1505 0.1784 0.6794 0.7662 0.1631 0.1279 0.7611 0.6455 0.1498 0.6975 0.6908 0.1150 0.1231 0.7089 0.6962 0.1041 0.7627 0.6614 0.6766 0.7569 0.6279 0.7149 0.1693 0.6405 0.6461 0.1400 0.6459 0.1638 0.6445 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 21 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 -0.024013280 -1468.211526774763 4.26900 -2.28728 1.98172 18.12759 -18.53870 -0.41111 15.65484 -16.05301 -0.39817 2.06271 5.24298 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:-.1894,-1.779,-1.3997;.2763,-.8204,-2.3317;-1.3945,-2.3129,-1.8527;.7727,-2.8239,-1.3624;-.3781,-1.202,-.0867;-1.4845,4.4992,-3.4924;-1.5375,1.9618,1.5883;.0977,4.928,-.8138;-.1524,4.6738,-1.7298;-2.7102,-.4435,.7095;-3.1974,-.1089,-.1233;1.0597,4.9409,-.8239;-2.4971,.388,1.3606;-.6677,4.0322,-3.2926;-.9622,3.1511,-2.9884;-2.1008,1.4214,2.189;-1.4795,.9729,2.8223;2.1809,.1751,3.0631;2.9526,.5897,3.4615;2.389,-.79,2.9827;3.3587,.0499,-1.2064;3.4284,-.854,-.8406;2.8327,-.0614,-2.0052;-3.7674,.3727,-1.4744;-3.8106,-.4176,-2.0233;-2.9782,.8626,-1.8075;2.5056,-2.4625,2.6947;2.817,-2.5068,1.7723;1.5463,-2.6302,2.6285;-.5243,-.0027,3.8179;-.6195,-.8864,3.4241;.4167,.2007,3.668;-.2714,-2.5047,2.3976;-.8383,-3.2825,2.4098;-.3271,-2.1552,1.4871;3.2211,-2.4687,-.0454;2.369,-2.6796,-.4594;3.8266,-3.1486,-.3604;-1.4697,1.6291,-2.1407;-1.1777,1.918,-1.2396;-.8706,.9056,-2.3666;-.5905,2.5329,.2417;-.3095,3.4372,-.0337;.2257,1.9932,.3381;1.3812,.7362,.5384;1.7334,.5861,1.4442;.2798,-.4986,.1452;2.1274,.5794,-.0844;-1.8045,-.767,.3813; 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 2104.9857831531 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 1.768e-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:-.1894,-1.779,-1.3997;.2763,-.8204,-2.3317;-1.3945,-2.3129,-1.8527;.7727,-2.8239,-1.3624;-.3781,-1.202,-.0867;-1.4845,4.4992,-3.4924;-1.5375,1.9618,1.5883;.0977,4.928,-.8138;-.1524,4.6738,-1.7298;-2.7102,-.4435,.7095;-3.1974,-.1089,-.1233;1.0597,4.9409,-.8239;-2.4971,.388,1.3606;-.6677,4.0322,-3.2926;-.9622,3.1511,-2.9884;-2.1008,1.4214,2.189;-1.4795,.9729,2.8223;2.1809,.1751,3.0631;2.9526,.5897,3.4615;2.389,-.79,2.9827;3.3587,.0499,-1.2064;3.4284,-.854,-.8406;2.8327,-.0614,-2.0052;-3.7674,.3727,-1.4744;-3.8106,-.4176,-2.0233;-2.9782,.8626,-1.8075;2.5056,-2.4625,2.6947;2.817,-2.5068,1.7723;1.5463,-2.6302,2.6285;-.5243,-.0027,3.8179;-.6195,-.8864,3.4241;.4167,.2007,3.668;-.2714,-2.5047,2.3976;-.8383,-3.2825,2.4098;-.3271,-2.1552,1.4871;3.2211,-2.4687,-.0454;2.369,-2.6796,-.4594;3.8266,-3.1486,-.3604;-1.4697,1.6291,-2.1407;-1.1777,1.918,-1.2396;-.8706,.9056,-2.3666;-.5905,2.5329,.2417;-.3095,3.4372,-.0337;.2257,1.9932,.3381;1.3812,.7362,.5384;1.7334,.5861,1.4442;.2798,-.4986,.1452;2.1274,.5794,-.0844;-1.8045,-.767,.3813; 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 3389 GEPOL Volume 2035.6936 GEPOL Surface-area 1475.8838 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2616873] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36510013 2104.98578315 -3573.35088329 -6228.87078463 2655.51990134 -0.10621407 -2927.47689145 1459.11179132 2.00634174 91.000010331551 91.000010331551 182.000020663103 -94.323145588832 -8.226429649275 -102.549575238106 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 0.703286 -0.422107 -0.402187 -0.418887 -0.815705 0.460712 0.473444 -0.911627 0.457811 -0.919107 0.497751 0.459754 0.502145 -0.907970 0.462732 -0.938346 0.472566 -0.899314 0.471747 0.468413 -0.904669 0.462468 0.460130 -0.901506 0.470900 0.476028 -0.937336 0.456033 0.455718 -0.927758 0.453273 0.458807 -0.892576 0.470686 0.479782 -0.880454 0.481841 0.477646 -0.912933 0.471877 0.471696 -0.939469 0.466957 0.475538 -0.938306 0.472089 0.494645 0.465970 0.517808 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 4.2967 9.4221 9.4022 9.4189 8.8157 0.5393 0.5266 8.9116 0.5422 8.9191 0.5022 0.5402 0.4979 8.9080 0.5373 8.9383 0.5274 8.8993 0.5283 0.5316 8.9047 0.5375 0.5399 8.9015 0.5291 0.5240 8.9373 0.5440 0.5443 8.9278 0.5467 0.5412 8.8926 0.5293 0.5202 8.8805 0.5182 0.5224 8.9129 0.5281 0.5283 8.9395 0.5330 0.5245 8.9383 0.5279 0.5054 0.5340 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 0.7033 -0.4221 -0.4022 -0.4189 -0.8157 0.4607 0.4734 -0.9116 0.4578 -0.9191 0.4978 0.4598 0.5021 -0.9080 0.4627 -0.9383 0.4726 -0.8993 0.4717 0.4684 -0.9047 0.4625 0.4601 -0.9015 0.4709 0.4760 -0.9373 0.4560 0.4557 -0.9278 0.4533 0.4588 -0.8926 0.4707 0.4798 -0.8805 0.4818 0.4776 -0.9129 0.4719 0.4717 -0.9395 0.4670 0.4755 -0.9383 0.4721 0.4946 0.4660 0.5178 3.6575 0.9829 0.9950 0.9895 1.8415 0.7719 0.8011 1.6327 0.8170 1.6606 0.7828 0.7729 0.7688 1.6362 0.8072 1.6348 0.8046 1.6885 0.7632 0.8065 1.6456 0.8076 0.7783 1.6696 0.7648 0.7963 1.6100 0.8126 0.8133 1.6219 0.8125 0.8098 1.6917 0.7641 0.7867 1.7139 0.7813 0.7573 1.6832 0.8031 0.7857 1.6577 0.8112 0.7930 1.6555 0.8022 0.7762 0.8105 0.7566 3.6575 0.9829 0.9950 0.9895 1.8415 0.7719 0.8011 1.6327 0.8170 1.6606 0.7828 0.7729 0.7688 1.6362 0.8072 1.6348 0.8046 1.6885 0.7632 0.8065 1.6456 0.8076 0.7783 1.6696 0.7648 0.7963 1.6100 0.8126 0.8133 1.6219 0.8125 0.8098 1.6917 0.7641 0.7867 1.7139 0.7813 0.7573 1.6832 0.8031 0.7857 1.6577 0.8112 0.7930 1.6555 0.8022 0.7762 0.8105 0.7566 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8664 0.9598 0.8581 0.8774 0.1141 0.5985 0.1848 0.7739 0.6538 0.1440 0.6620 0.7743 0.1668 0.1545 0.5558 0.4742 0.5578 0.2255 0.2944 0.6790 0.1270 0.6295 0.1737 0.7602 0.6246 0.1145 0.1513 0.1788 0.6794 0.7660 0.1635 0.1279 0.7610 0.6450 0.1499 0.6971 0.6906 0.1154 0.1232 0.7087 0.6961 0.1042 0.7626 0.6615 0.6759 0.7570 0.6276 0.7150 0.1695 0.6405 0.6458 0.1403 0.6450 0.1645 0.6440 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 21 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 -0.024031659 -1468.211531251266 4.20798 -2.23357 1.97441 18.10332 -18.52026 -0.41694 15.64041 -16.04649 -0.40608 2.05841 5.23206 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:-.1816,-1.7753,-1.3985;.2815,-.8178,-2.334;-1.3847,-2.3145,-1.8493;.7843,-2.8178,-1.3578;-.3733,-1.1958,-.0872;-1.4814,4.4979,-3.4922;-1.54,1.9585,1.5896;.0981,4.9248,-.81;-.153,4.6708,-1.7259;-2.7059,-.4455,.7054;-3.1971,-.1078,-.1243;1.0603,4.9386,-.8213;-2.4966,.3825,1.3597;-.6656,4.0292,-3.2896;-.9632,3.1493,-2.9841;-2.1023,1.4174,2.1905;-1.4794,.9692,2.8219;2.1836,.1765,3.0555;2.9582,.5902,3.4488;2.3902,-.7888,2.9732;3.3582,.0487,-1.2079;3.4311,-.8548,-.8414;2.8313,-.0654,-2.0057;-3.7734,.3765,-1.4687;-3.8223,-.4125,-2.0208;-2.9843,.8663,-1.8035;2.4943,-2.4611,2.6957;2.8078,-2.5054,1.7741;1.5348,-2.6282,2.6285;-.5191,-.0023,3.8159;-.6152,-.8863,3.4225;.4211,.2026,3.663;-.2812,-2.5036,2.3953;-.8506,-3.2796,2.4067;-.3344,-2.1541,1.485;3.224,-2.4657,-.0376;2.373,-2.6753,-.4549;3.8292,-3.1467,-.3504;-1.4746,1.6266,-2.1381;-1.1813,1.9088,-1.2349;-.8774,.9027,-2.3681;-.5915,2.5276,.2421;-.3101,3.4321,-.0334;.225,1.9881,.338;1.3852,.7378,.5356;1.7373,.5871,1.4417;.2866,-.4941,.1463;2.1307,.5799,-.0875;-1.7987,-.7599,.3733; 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 2106.0673214364 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 1.762e-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:-.1816,-1.7753,-1.3985;.2815,-.8178,-2.334;-1.3847,-2.3145,-1.8493;.7843,-2.8178,-1.3578;-.3733,-1.1958,-.0872;-1.4814,4.4979,-3.4922;-1.54,1.9585,1.5896;.0981,4.9248,-.81;-.153,4.6708,-1.7259;-2.7059,-.4455,.7054;-3.1971,-.1078,-.1243;1.0603,4.9386,-.8213;-2.4966,.3825,1.3597;-.6656,4.0292,-3.2896;-.9632,3.1493,-2.9841;-2.1023,1.4174,2.1905;-1.4794,.9692,2.8219;2.1836,.1765,3.0555;2.9582,.5902,3.4488;2.3902,-.7888,2.9732;3.3582,.0487,-1.2079;3.4311,-.8548,-.8414;2.8313,-.0654,-2.0057;-3.7734,.3765,-1.4687;-3.8223,-.4125,-2.0208;-2.9843,.8663,-1.8035;2.4943,-2.4611,2.6957;2.8078,-2.5054,1.7741;1.5348,-2.6282,2.6285;-.5191,-.0023,3.8159;-.6152,-.8863,3.4225;.4211,.2026,3.663;-.2812,-2.5036,2.3953;-.8506,-3.2796,2.4067;-.3344,-2.1541,1.485;3.224,-2.4657,-.0376;2.373,-2.6753,-.4549;3.8292,-3.1467,-.3504;-1.4746,1.6266,-2.1381;-1.1813,1.9088,-1.2349;-.8774,.9027,-2.3681;-.5915,2.5276,.2421;-.3101,3.4321,-.0334;.225,1.9881,.338;1.3852,.7378,.5356;1.7373,.5871,1.4417;.2866,-.4941,.1463;2.1307,.5799,-.0875;-1.7987,-.7599,.3733; 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 3387 GEPOL Volume 2035.0517 GEPOL Surface-area 1474.8243 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2617964] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36527831 2106.06732144 -3574.43259975 -6231.03199401 2656.59939426 -0.10630051 -2927.47682246 1459.11154415 2.00634203 91.000043748112 91.000043748112 182.000087496224 -94.323209818294 -8.226747245625 -102.549957063919 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 0.703895 -0.422644 -0.401858 -0.419345 -0.815919 0.460701 0.473200 -0.911567 0.457786 -0.919369 0.497788 0.459752 0.501912 -0.907907 0.462689 -0.938565 0.472394 -0.899456 0.471824 0.468637 -0.904445 0.462479 0.460200 -0.901397 0.471084 0.476137 -0.937569 0.456248 0.455785 -0.927998 0.453366 0.458875 -0.892566 0.470847 0.480001 -0.880863 0.482008 0.477579 -0.912866 0.471953 0.471739 -0.939667 0.466805 0.475698 -0.939021 0.472432 0.494956 0.466221 0.518035 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 4.2961 9.4226 9.4019 9.4193 8.8159 0.5393 0.5268 8.9116 0.5422 8.9194 0.5022 0.5402 0.4981 8.9079 0.5373 8.9386 0.5276 8.8995 0.5282 0.5314 8.9044 0.5375 0.5398 8.9014 0.5289 0.5239 8.9376 0.5438 0.5442 8.9280 0.5466 0.5411 8.8926 0.5292 0.5200 8.8809 0.5180 0.5224 8.9129 0.5280 0.5283 8.9397 0.5332 0.5243 8.9390 0.5276 0.5050 0.5338 0.4820 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 0.7039 -0.4226 -0.4019 -0.4193 -0.8159 0.4607 0.4732 -0.9116 0.4578 -0.9194 0.4978 0.4598 0.5019 -0.9079 0.4627 -0.9386 0.4724 -0.8995 0.4718 0.4686 -0.9044 0.4625 0.4602 -0.9014 0.4711 0.4761 -0.9376 0.4562 0.4558 -0.9280 0.4534 0.4589 -0.8926 0.4708 0.4800 -0.8809 0.4820 0.4776 -0.9129 0.4720 0.4717 -0.9397 0.4668 0.4757 -0.9390 0.4724 0.4950 0.4662 0.5180 3.6566 0.9823 0.9954 0.9891 1.8411 0.7719 0.8013 1.6328 0.8170 1.6601 0.7827 0.7729 0.7693 1.6363 0.8072 1.6345 0.8048 1.6885 0.7632 0.8063 1.6461 0.8076 0.7783 1.6699 0.7646 0.7961 1.6099 0.8124 0.8133 1.6217 0.8124 0.8097 1.6920 0.7640 0.7864 1.7135 0.7813 0.7573 1.6834 0.8030 0.7856 1.6574 0.8113 0.7929 1.6549 0.8019 0.7759 0.8103 0.7562 3.6566 0.9823 0.9954 0.9891 1.8411 0.7719 0.8013 1.6328 0.8170 1.6601 0.7827 0.7729 0.7693 1.6363 0.8072 1.6345 0.8048 1.6885 0.7632 0.8063 1.6461 0.8076 0.7783 1.6699 0.7646 0.7961 1.6099 0.8124 0.8133 1.6217 0.8124 0.8097 1.6920 0.7640 0.7864 1.7135 0.7813 0.7573 1.6834 0.8030 0.7856 1.6574 0.8113 0.7929 1.6549 0.8019 0.7759 0.8103 0.7562 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8657 0.9605 0.8566 0.8777 0.1139 0.5973 0.1854 0.7739 0.6542 0.1438 0.6619 0.7743 0.1669 0.1545 0.5549 0.4756 0.5568 0.2263 0.2936 0.6791 0.1269 0.6296 0.1737 0.7601 0.6236 0.1144 0.1523 0.1794 0.6794 0.7657 0.1640 0.1279 0.7610 0.6445 0.1502 0.6963 0.6905 0.1160 0.1233 0.7083 0.6960 0.1045 0.7625 0.6614 0.6749 0.7571 0.6273 0.7151 0.1697 0.6405 0.6453 0.1405 0.6437 0.1654 0.6432 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 21 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 -0.024062556 -1468.211524466564 4.12191 -2.16253 1.95938 18.07713 -18.49975 -0.42262 15.60938 -16.04088 -0.43150 2.05036 5.21159 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:-.1803,-1.7743,-1.3989;.2847,-.8181,-2.3351;-1.3844,-2.3131,-1.8501;.7845,-2.8186,-1.3551;-.3725,-1.1922,-.0881;-1.4804,4.4979,-3.489;-1.5402,1.9582,1.5908;.0969,4.9228,-.8085;-.1529,4.6704,-1.7254;-2.7042,-.445,.7044;-3.1963,-.1099,-.126;1.0592,4.9342,-.8164;-2.4956,.3829,1.3571;-.6653,4.0271,-3.2886;-.9631,3.1465,-2.9851;-2.1026,1.4168,2.1913;-1.4807,.9689,2.8235;2.1862,.1769,3.0512;2.9611,.5886,3.4455;2.3871,-.7902,2.9753;3.3614,.0494,-1.2101;3.4326,-.8531,-.8406;2.8336,-.0655,-2.0071;-3.7756,.3783,-1.4667;-3.8256,-.4127,-2.0161;-2.9864,.8663,-1.8043;2.4909,-2.4604,2.6956;2.8052,-2.505,1.7743;1.5313,-2.6272,2.6291;-.5173,-.0022,3.815;-.6132,-.8858,3.4206;.4224,.2045,3.6617;-.2848,-2.5017,2.393;-.8544,-3.2773,2.4041;-.3364,-2.1516,1.483;3.2239,-2.4642,-.0353;2.3732,-2.6756,-.4522;3.8305,-3.1449,-.3457;-1.4759,1.6247,-2.1382;-1.1836,1.9122,-1.2361;-.879,.8997,-2.3652;-.592,2.5243,.2422;-.3126,3.4299,-.0313;.2255,1.9863,.3381;1.388,.7386,.5334;1.7398,.5864,1.4394;.2893,-.4913,.1444;2.1331,.5804,-.0899;-1.7975,-.7608,.3738; 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 2106.3444384653 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 1.761e-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 0.071 sec Total time needed 0.100 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:-.1803,-1.7743,-1.3989;.2847,-.8181,-2.3351;-1.3844,-2.3131,-1.8501;.7845,-2.8186,-1.3551;-.3725,-1.1922,-.0881;-1.4804,4.4979,-3.489;-1.5402,1.9582,1.5908;.0969,4.9228,-.8085;-.1529,4.6704,-1.7254;-2.7042,-.445,.7044;-3.1963,-.1099,-.126;1.0592,4.9342,-.8164;-2.4956,.3829,1.3571;-.6653,4.0271,-3.2886;-.9631,3.1465,-2.9851;-2.1026,1.4168,2.1913;-1.4807,.9689,2.8235;2.1862,.1769,3.0512;2.9611,.5886,3.4455;2.3871,-.7902,2.9753;3.3614,.0494,-1.2101;3.4326,-.8531,-.8406;2.8336,-.0655,-2.0071;-3.7756,.3783,-1.4667;-3.8256,-.4127,-2.0161;-2.9864,.8663,-1.8043;2.4909,-2.4604,2.6956;2.8052,-2.505,1.7743;1.5313,-2.6272,2.6291;-.5173,-.0022,3.815;-.6132,-.8858,3.4206;.4224,.2045,3.6617;-.2848,-2.5017,2.393;-.8544,-3.2773,2.4041;-.3364,-2.1516,1.483;3.2239,-2.4642,-.0353;2.3732,-2.6756,-.4522;3.8305,-3.1449,-.3457;-1.4759,1.6247,-2.1382;-1.1836,1.9122,-1.2361;-.879,.8997,-2.3652;-.592,2.5243,.2422;-.3126,3.4299,-.0313;.2255,1.9863,.3381;1.388,.7386,.5334;1.7398,.5864,1.4394;.2893,-.4913,.1444;2.1331,.5804,-.0899;-1.7975,-.7608,.3738; 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 3387 GEPOL Volume 2035.0976 GEPOL Surface-area 1474.6792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2619096] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36530829 2106.34443847 -3574.70974676 -6231.59028217 2656.88053541 -0.10615220 -2927.47649863 1459.11119034 2.00634230 91.000047712663 91.000047712663 182.000095425326 -94.323147016565 -8.226775987547 -102.549923004112 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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4.8580 5.2350 5.4984 5.9562 6.1314 6.4330 6.6952 6.7365 7.3967 7.6644 7.8321 8.1625 8.2646 8.3918 8.5499 8.8766 9.0485 9.0563 9.0948 9.3608 9.5548 9.6023 9.8568 9.8746 10.0080 10.2003 10.4918 11.4732 12.9143 13.6014 14.2772 15.1425 20.9138 21.5533 21.8591 22.3451 22.6401 22.8283 23.1542 23.3872 23.5351 23.7883 23.8698 24.1175 24.1905 24.6024 24.6690 24.8187 25.0336 25.2818 25.3847 25.5122 25.7474 25.8327 26.0475 26.2389 26.4435 26.5857 26.8168 26.9417 27.0417 27.2603 27.4050 27.8080 27.8891 28.2745 28.4980 28.8135 28.9473 29.0718 29.4911 29.6192 29.7669 29.9639 30.1313 30.3322 30.5773 30.8072 30.8675 31.0180 31.1114 31.5404 31.6124 31.6858 32.0051 32.0594 32.1045 32.2181 32.5846 32.6585 32.8387 32.9113 33.0902 33.1990 33.5283 33.6013 33.7081 33.9200 34.1896 34.5858 34.6679 34.7453 35.1303 35.5879 35.7823 35.8801 36.0603 36.5719 36.6481 36.9317 37.2244 37.3830 37.6801 38.0976 38.3251 38.6094 39.0829 39.3566 39.4548 40.2847 41.1696 41.6121 42.9461 43.4281 44.8889 46.0549 46.4234 46.8149 47.1245 47.2329 47.5733 47.7443 47.8450 47.9039 47.9981 48.0506 48.1238 48.1857 48.2055 48.2521 48.2937 48.3035 48.3490 48.3787 48.4572 48.4762 48.5262 48.5849 48.6165 48.6340 48.6536 48.7020 48.7387 48.8075 48.8462 48.8849 48.9508 48.9597 49.1137 49.1315 49.1602 49.2729 49.3664 49.4220 49.6415 49.8995 50.0612 50.2341 50.8118 51.1070 51.4464 51.4741 51.8501 52.3587 52.6850 52.8980 53.1880 53.3869 53.6239 53.6553 53.9152 54.1785 54.3170 54.7606 55.0537 55.3380 55.5118 55.9877 56.2277 57.5221 63.2419 66.3999 66.6061 67.6553 67.8462 67.9626 68.3722 68.5203 68.7342 68.8842 69.5230 69.7130 70.0970 70.2082 70.9043 71.3742 72.1969 72.8104 73.4201 73.6928 73.7186 73.9165 74.1736 74.2452 74.3762 74.4710 74.7586 74.8341 75.1241 75.4153 75.7368 75.8934 76.7306 78.4077 79.9492 85.1915 87.8151 89.0179 89.3124 270.9041 687.6347 688.4583 689.3185 691.0311 691.5394 692.7042 693.9363 694.0006 694.4995 695.5213 696.0554 696.4063 697.3834 698.1620 699.3421 890.3697 891.1058 899.0566 -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 0.705072 -0.422737 -0.402298 -0.419680 -0.816386 0.460752 0.473155 -0.911629 0.457806 -0.919349 0.497844 0.459737 0.501877 -0.907919 0.462691 -0.938755 0.472304 -0.899561 0.471796 0.468667 -0.904439 0.462472 0.460192 -0.901385 0.471125 0.476190 -0.937587 0.456314 0.455861 -0.928049 0.453426 0.458837 -0.892555 0.470879 0.480060 -0.880888 0.482058 0.477588 -0.913022 0.471966 0.471837 -0.939596 0.466796 0.475761 -0.939136 0.472527 0.495029 0.466216 0.518137 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 9.4227 9.4023 9.4197 8.8164 0.5392 0.5268 8.9116 0.5422 8.9193 0.5022 0.5403 0.4981 8.9079 0.5373 8.9388 0.5277 8.8996 0.5282 0.5313 8.9044 0.5375 0.5398 8.9014 0.5289 0.5238 8.9376 0.5437 0.5441 8.9280 0.5466 0.5412 8.8926 0.5291 0.5199 8.8809 0.5179 0.5224 8.9130 0.5280 0.5282 8.9396 0.5332 0.5242 8.9391 0.5275 0.5050 0.5338 0.4819 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 0.7051 -0.4227 -0.4023 -0.4197 -0.8164 0.4608 0.4732 -0.9116 0.4578 -0.9193 0.4978 0.4597 0.5019 -0.9079 0.4627 -0.9388 0.4723 -0.8996 0.4718 0.4687 -0.9044 0.4625 0.4602 -0.9014 0.4711 0.4762 -0.9376 0.4563 0.4559 -0.9280 0.4534 0.4588 -0.8926 0.4709 0.4801 -0.8809 0.4821 0.4776 -0.9130 0.4720 0.4718 -0.9396 0.4668 0.4758 -0.9391 0.4725 0.4950 0.4662 0.5181 3.6551 0.9823 0.9950 0.9888 1.8405 0.7719 0.8013 1.6327 0.8170 1.6599 0.7827 0.7729 0.7695 1.6363 0.8072 1.6341 0.8049 1.6884 0.7632 0.8063 1.6461 0.8076 0.7784 1.6700 0.7645 0.7961 1.6099 0.8124 0.8133 1.6215 0.8125 0.8097 1.6920 0.7640 0.7863 1.7135 0.7813 0.7573 1.6832 0.8030 0.7856 1.6576 0.8113 0.7929 1.6548 0.8018 0.7758 0.8103 0.7562 3.6551 0.9823 0.9950 0.9888 1.8405 0.7719 0.8013 1.6327 0.8170 1.6599 0.7827 0.7729 0.7695 1.6363 0.8072 1.6341 0.8049 1.6884 0.7632 0.8063 1.6461 0.8076 0.7784 1.6700 0.7645 0.7961 1.6099 0.8124 0.8133 1.6215 0.8125 0.8097 1.6920 0.7640 0.7863 1.7135 0.7813 0.7573 1.6832 0.8030 0.7856 1.6576 0.8113 0.7929 1.6548 0.8018 0.7758 0.8103 0.7562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8655 0.9600 0.8562 0.8774 0.1139 0.5970 0.1855 0.7738 0.6543 0.1437 0.6619 0.7742 0.1668 0.1545 0.5544 0.4762 0.5566 0.2267 0.2931 0.6791 0.1269 0.6298 0.1737 0.7601 0.6233 0.1142 0.1526 0.1797 0.6795 0.7657 0.1640 0.1277 0.7610 0.6444 0.1503 0.6961 0.6904 0.1162 0.1233 0.7080 0.6962 0.1047 0.7624 0.6613 0.6748 0.7570 0.6271 0.7149 0.1698 0.6407 0.6453 0.1405 0.6433 0.1656 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 21 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 -0.024070850 -1468.211538065091 4.10520 -2.15234 1.95286 18.06928 -18.49895 -0.42967 15.62048 -16.03984 -0.41936 2.04307 5.19308 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:-.1803,-1.7743,-1.3989;.2847,-.8181,-2.3351;-1.3844,-2.3131,-1.8501;.7845,-2.8186,-1.3551;-.3725,-1.1922,-.0881;-1.4804,4.4979,-3.489;-1.5402,1.9582,1.5908;.0969,4.9228,-.8085;-.1529,4.6704,-1.7254;-2.7042,-.445,.7044;-3.1963,-.1099,-.126;1.0592,4.9342,-.8164;-2.4956,.3829,1.3571;-.6653,4.0271,-3.2886;-.9631,3.1465,-2.9851;-2.1026,1.4168,2.1913;-1.4807,.9689,2.8235;2.1862,.1769,3.0512;2.9611,.5886,3.4455;2.3871,-.7902,2.9753;3.3614,.0494,-1.2101;3.4326,-.8531,-.8406;2.8336,-.0655,-2.0071;-3.7756,.3783,-1.4667;-3.8256,-.4127,-2.0161;-2.9864,.8663,-1.8043;2.4909,-2.4604,2.6956;2.8052,-2.505,1.7743;1.5313,-2.6272,2.6291;-.5173,-.0022,3.815;-.6132,-.8858,3.4206;.4224,.2045,3.6617;-.2848,-2.5017,2.393;-.8544,-3.2773,2.4041;-.3364,-2.1516,1.483;3.2239,-2.4642,-.0353;2.3732,-2.6756,-.4522;3.8305,-3.1449,-.3457;-1.4759,1.6247,-2.1382;-1.1836,1.9122,-1.2361;-.879,.8997,-2.3652;-.592,2.5243,.2422;-.3126,3.4299,-.0313;.2255,1.9863,.3381;1.388,.7386,.5334;1.7398,.5864,1.4394;.2893,-.4913,.1444;2.1331,.5804,-.0899;-1.7975,-.7608,.3738; 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 2106.3444384653 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 1.761e-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 0.055 sec Total time needed 0.083 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:-.1803,-1.7743,-1.3989;.2847,-.8181,-2.3351;-1.3844,-2.3131,-1.8501;.7845,-2.8186,-1.3551;-.3725,-1.1922,-.0881;-1.4804,4.4979,-3.489;-1.5402,1.9582,1.5908;.0969,4.9228,-.8085;-.1529,4.6704,-1.7254;-2.7042,-.445,.7044;-3.1963,-.1099,-.126;1.0592,4.9342,-.8164;-2.4956,.3829,1.3571;-.6653,4.0271,-3.2886;-.9631,3.1465,-2.9851;-2.1026,1.4168,2.1913;-1.4807,.9689,2.8235;2.1862,.1769,3.0512;2.9611,.5886,3.4455;2.3871,-.7902,2.9753;3.3614,.0494,-1.2101;3.4326,-.8531,-.8406;2.8336,-.0655,-2.0071;-3.7756,.3783,-1.4667;-3.8256,-.4127,-2.0161;-2.9864,.8663,-1.8043;2.4909,-2.4604,2.6956;2.8052,-2.505,1.7743;1.5313,-2.6272,2.6291;-.5173,-.0022,3.815;-.6132,-.8858,3.4206;.4224,.2045,3.6617;-.2848,-2.5017,2.393;-.8544,-3.2773,2.4041;-.3364,-2.1516,1.483;3.2239,-2.4642,-.0353;2.3732,-2.6756,-.4522;3.8305,-3.1449,-.3457;-1.4759,1.6247,-2.1382;-1.1836,1.9122,-1.2361;-.879,.8997,-2.3652;-.592,2.5243,.2422;-.3126,3.4299,-.0313;.2255,1.9863,.3381;1.388,.7386,.5334;1.7398,.5864,1.4394;.2893,-.4913,.1444;2.1331,.5804,-.0899;-1.7975,-.7608,.3738; 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 3387 GEPOL Volume 2035.0976 GEPOL Surface-area 1474.6792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2620124] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36527107 2106.34443847 -3574.70970954 -6231.58900100 2656.87929146 -0.10618053 -2927.47520023 1459.10992915 2.00634314 91.000047713193 91.000047713193 182.000095426386 -94.323232254078 -8.226780456027 -102.550012710105 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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