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:-.5655,2.0624,-.1242;-1.3097,2.5123,-1.2437;.6124,2.8131,-.0468;-1.3411,2.335,1.0333;-.2455,.663,-.2363;-4.6416,1.223,-2.031;-.4227,-.6373,1.1737;-.7123,1.1203,-4.0265;-.727,1.5337,-3.1582;.6347,-3.059,.025;.208,-2.868,-.9151;-1.579,.7125,-4.102;.132,-2.4877,.6997;-3.8443,1.164,-2.572;-3.2915,1.8891,-2.2604;-.599,-1.4786,1.6366;-.1783,-1.3864,2.5328;3.0632,-1.0826,2.6164;2.9955,-.1099,2.4509;3.892,-1.208,3.09;.6164,-1.0993,3.9745;.451,-.1418,3.9952;1.5272,-1.1708,3.6291;-.4393,-2.6059,-2.189;.1643,-2.0488,-2.7423;-1.1822,-2.0031,-1.9686;2.6918,1.5449,2.1942;1.844,1.6706,2.6645;2.4627,1.6364,1.2644;.2285,1.6945,3.4828;-.4041,1.8581,2.771;.1004,2.4147,4.1067;-3.2893,-1.6177,1.0311;-2.3825,-1.6045,1.3965;-3.4701,-2.5495,.8748;2.9349,-2.0789,.0839;3.042,-1.7754,1.0141;2.7907,-1.2496,-.426;1.1268,-.9471,-3.6305;1.6392,-.5643,-2.8956;.4742,-.2488,-3.836;2.2097,.1324,-1.2936;2.7179,.9482,-1.247;1.3271,.3449,-.9103;-2.2854,-.7698,-1.3755;-2.7534,-1.0491,-.5584;-.9513,.1679,-.7116;-2.8769,-.1422,-1.8417;1.6149,-2.6905,.0315; 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 2122.6873610101 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 1.875e-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 0.071 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:-.5655,2.0624,-.1242;-1.3097,2.5123,-1.2437;.6124,2.8131,-.0468;-1.3411,2.335,1.0333;-.2455,.663,-.2363;-4.6416,1.223,-2.031;-.4227,-.6373,1.1737;-.7123,1.1203,-4.0265;-.727,1.5337,-3.1582;.6347,-3.059,.025;.208,-2.868,-.9151;-1.579,.7125,-4.102;.132,-2.4877,.6997;-3.8443,1.164,-2.572;-3.2915,1.8891,-2.2604;-.599,-1.4786,1.6366;-.1783,-1.3864,2.5328;3.0632,-1.0826,2.6164;2.9955,-.1099,2.4509;3.892,-1.208,3.09;.6164,-1.0993,3.9745;.451,-.1418,3.9952;1.5272,-1.1708,3.6291;-.4393,-2.6059,-2.189;.1643,-2.0488,-2.7423;-1.1822,-2.0031,-1.9686;2.6918,1.5449,2.1942;1.844,1.6706,2.6645;2.4627,1.6364,1.2644;.2285,1.6945,3.4828;-.4041,1.8581,2.771;.1004,2.4147,4.1067;-3.2893,-1.6177,1.0311;-2.3825,-1.6045,1.3965;-3.4701,-2.5495,.8748;2.9349,-2.0789,.0839;3.042,-1.7754,1.0141;2.7907,-1.2496,-.426;1.1268,-.9471,-3.6305;1.6392,-.5643,-2.8956;.4742,-.2488,-3.836;2.2097,.1324,-1.2936;2.7179,.9482,-1.247;1.3271,.3449,-.9103;-2.2854,-.7698,-1.3755;-2.7534,-1.0491,-.5584;-.9513,.1679,-.7116;-2.8769,-.1422,-1.8417;1.6149,-2.6905,.0315; 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 3429 GEPOL Volume 2050.2634 GEPOL Surface-area 1500.9677 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2743277] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35906500 2122.68736101 -3591.04642601 -6263.70752730 2672.66110129 -0.11725396 -2927.47429644 1459.11523144 2.00633523 90.999967686407 90.999967686407 181.999935372814 -94.321668900869 -8.220700564537 -102.542369465406 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 0.693054 -0.423327 -0.411202 -0.421904 -0.806712 0.471710 0.473390 -0.885421 0.465183 -0.917133 0.502716 0.465735 0.500503 -0.874107 0.464913 -0.927071 0.473637 -0.895225 0.473381 0.471490 -0.926731 0.458537 0.457830 -0.946285 0.462876 0.470286 -0.910601 0.465782 0.459947 -0.874252 0.480421 0.478868 -0.906416 0.465839 0.460614 -0.941322 0.469982 0.470660 -0.940847 0.455773 0.451718 -0.899264 0.474534 0.491498 -0.935519 0.460596 0.484746 0.467892 0.499231 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 4.3069 9.4233 9.4112 9.4219 8.8067 0.5283 0.5266 8.8854 0.5348 8.9171 0.4973 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0.8611 0.9324 0.8769 0.9086 0.1093 0.1412 0.6234 0.7630 0.6721 0.7344 0.7635 0.1330 0.5106 0.5684 0.5145 0.2609 0.2061 0.7441 0.1447 0.6122 0.1224 0.1937 0.6274 0.7613 0.1247 0.1457 0.1676 0.7072 0.6872 0.6373 0.6649 0.1791 0.1330 0.6766 0.7555 0.1264 0.6989 0.7554 0.6799 0.7737 0.1592 0.6564 0.6573 0.2620 0.1418 0.6950 0.6872 0.1169 0.7557 0.6248 0.6515 0.1452 0.6566 0 1 0 2 0 3 0 4 4 6 4 43 4 46 5 13 6 15 7 8 7 11 7 40 9 10 9 12 9 48 10 23 12 15 13 14 13 47 15 16 15 33 16 20 17 18 17 19 17 22 17 36 18 26 20 21 20 22 23 24 23 25 24 38 25 44 26 27 26 28 27 29 29 30 29 31 32 33 32 34 32 45 35 36 35 37 35 48 37 41 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024368792 -1468.210748979810 5.36344 -5.71923 -0.35579 -21.18288 21.75271 0.56983 2.91997 -0.39218 2.52779 2.61554 6.64816 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:-.5622,2.0618,-.1284;-1.3061,2.5088,-1.2505;.6193,2.8102,-.0535;-1.3365,2.3406,1.0294;-.2463,.6603,-.2382;-4.6396,1.2196,-2.0224;-.4253,-.6363,1.1738;-.7134,1.1237,-4.023;-.7388,1.5418,-3.1554;.6356,-3.0584,.0261;.2078,-2.8761,-.9156;-1.5778,.7092,-4.1052;.1306,-2.4854,.6977;-3.8474,1.1636,-2.5671;-3.2953,1.8905,-2.2583;-.6009,-1.4778,1.6359;-.1794,-1.3864,2.5319;3.0625,-1.0841,2.6192;2.995,-.1114,2.4508;3.8917,-1.2087,3.0924;.6134,-1.0982,3.9743;.4497,-.1401,3.9939;1.5246,-1.1716,3.6301;-.4364,-2.6034,-2.1891;.168,-2.0435,-2.7393;-1.181,-2.0025,-1.9691;2.6924,1.542,2.1916;1.8449,1.67,2.6624;2.4619,1.6302,1.2611;.2295,1.6946,3.4805;-.4007,1.8587,2.7664;.1048,2.4193,4.1016;-3.2906,-1.6197,1.0288;-2.384,-1.6058,1.3947;-3.4717,-2.5522,.8757;2.936,-2.079,.0869;3.0423,-1.7761,1.0176;2.7926,-1.2494,-.4228;1.1269,-.9403,-3.629;1.6407,-.5592,-2.8938;.4746,-.2411,-3.8329;2.2103,.1323,-1.2914;2.7171,.9495,-1.244;1.3292,.3416,-.9024;-2.2871,-.7733,-1.3763;-2.7551,-1.0532,-.5592;-.9525,.1642,-.7119;-2.8788,-.1457,-1.8422;1.6144,-2.6869,.0289; 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 2122.8807227424 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.880e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.094 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:-.5622,2.0618,-.1284;-1.3061,2.5088,-1.2505;.6193,2.8102,-.0535;-1.3365,2.3406,1.0294;-.2463,.6603,-.2382;-4.6396,1.2196,-2.0224;-.4253,-.6363,1.1738;-.7134,1.1237,-4.023;-.7388,1.5418,-3.1554;.6356,-3.0584,.0261;.2078,-2.8761,-.9156;-1.5778,.7092,-4.1052;.1306,-2.4854,.6977;-3.8474,1.1636,-2.5671;-3.2953,1.8905,-2.2583;-.6009,-1.4778,1.6359;-.1794,-1.3864,2.5319;3.0625,-1.0841,2.6192;2.995,-.1114,2.4508;3.8917,-1.2087,3.0924;.6134,-1.0982,3.9743;.4497,-.1401,3.9939;1.5246,-1.1716,3.6301;-.4364,-2.6034,-2.1891;.168,-2.0435,-2.7393;-1.181,-2.0025,-1.9691;2.6924,1.542,2.1916;1.8449,1.67,2.6624;2.4619,1.6302,1.2611;.2295,1.6946,3.4805;-.4007,1.8587,2.7664;.1048,2.4193,4.1016;-3.2906,-1.6197,1.0288;-2.384,-1.6058,1.3947;-3.4717,-2.5522,.8757;2.936,-2.079,.0869;3.0423,-1.7761,1.0176;2.7926,-1.2494,-.4228;1.1269,-.9403,-3.629;1.6407,-.5592,-2.8938;.4746,-.2411,-3.8329;2.2103,.1323,-1.2914;2.7171,.9495,-1.244;1.3292,.3416,-.9024;-2.2871,-.7733,-1.3763;-2.7551,-1.0532,-.5592;-.9525,.1642,-.7119;-2.8788,-.1457,-1.8422;1.6144,-2.6869,.0289; 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 3428 GEPOL Volume 2049.7725 GEPOL Surface-area 1500.1148 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2744291] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.35930765 2122.88072274 -3591.24003040 -6264.10005715 2672.86002675 -0.11715425 -2927.45363847 1459.09433082 2.00634981 90.999968567603 90.999968567603 181.999937135205 -94.319033362201 -8.220571071481 -102.539604433682 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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-0.0000 0.0000 0.8593 0.9308 0.8767 0.9079 0.1095 0.1411 0.6233 0.7631 0.6720 0.7332 0.7636 0.1334 0.5108 0.5682 0.5144 0.2606 0.2061 0.7442 0.1444 0.6122 0.1224 0.1937 0.6271 0.7614 0.1246 0.1460 0.1679 0.7071 0.6873 0.6371 0.6648 0.1793 0.1331 0.6765 0.7552 0.1266 0.6988 0.7553 0.6799 0.7736 0.1595 0.6562 0.6573 0.2620 0.1418 0.6947 0.6868 0.1171 0.7556 0.6246 0.6511 0.1453 0.6569 0 1 0 2 0 3 0 4 4 6 4 43 4 46 5 13 6 15 7 8 7 11 7 40 9 10 9 12 9 48 10 23 12 15 13 14 13 47 15 16 15 33 16 20 17 18 17 19 17 22 17 36 18 26 20 21 20 22 23 24 23 25 24 38 25 44 26 27 26 28 27 29 29 30 29 31 32 33 32 34 32 45 35 36 35 37 35 48 37 41 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024377095 -1468.210858813529 5.31970 -5.68653 -0.36683 -21.18344 21.75266 0.56922 2.96951 -0.42884 2.54066 2.62936 6.68331 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:-.5545,2.0595,-.1394;-1.2971,2.5033,-1.2661;.6344,2.8022,-.0688;-1.3261,2.3514,1.0181;-.2476,.654,-.2431;-4.6395,1.2123,-2.0025;-.4317,-.6369,1.1724;-.7194,1.1319,-4.0183;-.7592,1.5556,-3.1512;.6347,-3.0545,.0265;.2136,-2.8552,-.9147;-1.5793,.7056,-4.1083;.1308,-2.4853,.7021;-3.8551,1.1614,-2.5544;-3.3035,1.89,-2.2489;-.6067,-1.4777,1.6356;-.1871,-1.3842,2.5321;3.061,-1.0888,2.6246;2.994,-.1156,2.4538;3.8898,-1.2128,3.0987;.6066,-1.0946,3.9736;.4444,-.1358,3.99;1.5186,-1.1705,3.6316;-.4273,-2.599,-2.1914;.1726,-2.0346,-2.7429;-1.1773,-2.0039,-1.9734;2.6949,1.5331,2.1829;1.8477,1.6655,2.6542;2.462,1.6156,1.2517;.2351,1.6972,3.4712;-.393,1.8617,2.7549;.1153,2.4274,4.089;-3.2946,-1.6257,1.0237;-2.3886,-1.6106,1.391;-3.4758,-2.5595,.8756;2.9384,-2.0817,.0935;3.0457,-1.7791,1.0247;2.7962,-1.2513,-.4156;1.1281,-.9214,-3.6232;1.6425,-.5433,-2.8864;.4742,-.222,-3.8239;2.2142,.1311,-1.2819;2.7167,.9518,-1.2328;1.3298,.3371,-.898;-2.2905,-.7835,-1.3782;-2.7584,-1.0644,-.5607;-.9543,.1561,-.7145;-2.882,-.1544,-1.8421;1.6161,-2.6911,.0397; 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 2123.5225119886 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 1.885e-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 0.080 sec Total time needed 0.110 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.5545,2.0595,-.1394;-1.2971,2.5033,-1.2661;.6344,2.8022,-.0688;-1.3261,2.3514,1.0181;-.2476,.654,-.2431;-4.6395,1.2123,-2.0025;-.4317,-.6369,1.1724;-.7194,1.1319,-4.0183;-.7592,1.5556,-3.1512;.6347,-3.0545,.0265;.2136,-2.8552,-.9147;-1.5793,.7056,-4.1083;.1308,-2.4853,.7021;-3.8551,1.1614,-2.5544;-3.3035,1.89,-2.2489;-.6067,-1.4777,1.6356;-.1871,-1.3842,2.5321;3.061,-1.0888,2.6246;2.994,-.1156,2.4538;3.8898,-1.2128,3.0987;.6066,-1.0946,3.9736;.4444,-.1358,3.99;1.5186,-1.1705,3.6316;-.4273,-2.599,-2.1914;.1726,-2.0346,-2.7429;-1.1773,-2.0039,-1.9734;2.6949,1.5331,2.1829;1.8477,1.6655,2.6542;2.462,1.6156,1.2517;.2351,1.6972,3.4712;-.393,1.8617,2.7549;.1153,2.4274,4.089;-3.2946,-1.6257,1.0237;-2.3886,-1.6106,1.391;-3.4758,-2.5595,.8756;2.9384,-2.0817,.0935;3.0457,-1.7791,1.0247;2.7962,-1.2513,-.4156;1.1281,-.9214,-3.6232;1.6425,-.5433,-2.8864;.4742,-.222,-3.8239;2.2142,.1311,-1.2819;2.7167,.9518,-1.2328;1.3298,.3371,-.898;-2.2905,-.7835,-1.3782;-2.7584,-1.0644,-.5607;-.9543,.1561,-.7145;-2.882,-.1544,-1.8421;1.6161,-2.6911,.0397; 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 3427 GEPOL Volume 2048.7279 GEPOL Surface-area 1497.6432 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2745405] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35958856 2123.52251199 -3591.88210055 -6265.37636919 2673.49426863 -0.11712197 -2927.43070579 1459.07111722 2.00636602 90.999971034397 90.999971034397 181.999942068795 -94.315879140074 -8.220504557346 -102.536383697420 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 0.701019 -0.424310 -0.414280 -0.422128 -0.808086 0.471379 0.473375 -0.886927 0.465451 -0.917136 0.502592 0.465850 0.500487 -0.874062 0.464785 -0.927094 0.473700 -0.895634 0.473489 0.471386 -0.926757 0.458674 0.457755 -0.946430 0.462812 0.470494 -0.910853 0.465868 0.459823 -0.874209 0.480749 0.479238 -0.906161 0.466046 0.460811 -0.941662 0.469914 0.470510 -0.941926 0.455762 0.451763 -0.899288 0.474677 0.492166 -0.935931 0.460796 0.484606 0.467772 0.499123 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 4.2990 9.4243 9.4143 9.4221 8.8081 0.5286 0.5266 8.8869 0.5345 8.9171 0.4974 0.5341 0.4995 8.8741 0.5352 8.9271 0.5263 8.8956 0.5265 0.5286 8.9268 0.5413 0.5422 8.9464 0.5372 0.5295 8.9109 0.5341 0.5402 8.8742 0.5193 0.5208 8.9062 0.5340 0.5392 8.9417 0.5301 0.5295 8.9419 0.5442 0.5482 8.8993 0.5253 0.5078 8.9359 0.5392 0.5154 0.5322 0.5009 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 0.7010 -0.4243 -0.4143 -0.4221 -0.8081 0.4714 0.4734 -0.8869 0.4655 -0.9171 0.5026 0.4659 0.5005 -0.8741 0.4648 -0.9271 0.4737 -0.8956 0.4735 0.4714 -0.9268 0.4587 0.4578 -0.9464 0.4628 0.4705 -0.9109 0.4659 0.4598 -0.8742 0.4807 0.4792 -0.9062 0.4660 0.4608 -0.9417 0.4699 0.4705 -0.9419 0.4558 0.4518 -0.8993 0.4747 0.4922 -0.9359 0.4608 0.4846 0.4678 0.4991 3.6618 0.9803 0.9828 0.9831 1.8462 0.7626 0.7915 1.6570 0.7895 1.6594 0.7721 0.7715 0.7779 1.6789 0.7825 1.6761 0.8081 1.6989 0.7999 0.7627 1.6311 0.8061 0.8125 1.6186 0.8168 0.8016 1.6381 0.8045 0.7860 1.7152 0.7772 0.7558 1.6404 0.8019 0.7721 1.6283 0.8044 0.8015 1.6062 0.8124 0.8203 1.6985 0.7617 0.7792 1.6517 0.8136 0.7840 0.8072 0.7773 3.6618 0.9803 0.9828 0.9831 1.8462 0.7626 0.7915 1.6570 0.7895 1.6594 0.7721 0.7715 0.7779 1.6789 0.7825 1.6761 0.8081 1.6989 0.7999 0.7627 1.6311 0.8061 0.8125 1.6186 0.8168 0.8016 1.6381 0.8045 0.7860 1.7152 0.7772 0.7558 1.6404 0.8019 0.7721 1.6283 0.8044 0.8015 1.6062 0.8124 0.8203 1.6985 0.7617 0.7792 1.6517 0.8136 0.7840 0.8072 0.7773 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8559 0.9276 0.8770 0.9070 0.1095 0.1412 0.6231 0.7633 0.6720 0.7305 0.7636 0.1342 0.5100 0.5684 0.5150 0.2614 0.2062 0.7448 0.1439 0.6122 0.1224 0.1937 0.6261 0.7614 0.1244 0.1466 0.1686 0.7069 0.6875 0.6369 0.6646 0.1796 0.1331 0.6758 0.7547 0.1272 0.6985 0.7550 0.6796 0.7735 0.1603 0.6556 0.6576 0.2618 0.1415 0.6940 0.6860 0.1179 0.7553 0.6237 0.6503 0.1454 0.6575 0 1 0 2 0 3 0 4 4 6 4 43 4 46 5 13 6 15 7 8 7 11 7 40 9 10 9 12 9 48 10 23 12 15 13 14 13 47 15 16 15 33 16 20 17 18 17 19 17 22 17 36 18 26 20 21 20 22 23 24 23 25 24 38 25 44 26 27 26 28 27 29 29 30 29 31 32 33 32 34 32 45 35 36 35 37 35 48 37 41 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024401546 -1468.210856099554 5.21668 -5.61387 -0.39719 -21.16814 21.74703 0.57890 3.10598 -0.51936 2.58662 2.68020 6.81252 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:-.5484,2.0572,-.1498;-1.2885,2.5004,-1.2796;.6455,2.7943,-.082;-1.3185,2.3592,1.0059;-.2485,.6496,-.2469;-4.6413,1.205,-1.9815;-.4366,-.6368,1.1712;-.7265,1.14,-4.0149;-.7769,1.5655,-3.1491;.6354,-3.0526,.0279;.2167,-2.8579,-.9157;-1.581,.7041,-4.1097;.1285,-2.4826,.7006;-3.8635,1.1589,-2.5439;-3.3102,1.8877,-2.2422;-.6115,-1.4773,1.6349;-.1923,-1.3831,2.5316;3.059,-1.0928,2.6309;2.9934,-.12,2.4553;3.8876,-1.2159,3.1056;.5998,-1.0904,3.9732;.4405,-.131,3.9864;1.5125,-1.1697,3.6337;-.4186,-2.5925,-2.193;.1803,-2.0223,-2.74;-1.1726,-2.0023,-1.975;2.6977,1.5248,2.1751;1.8505,1.6607,2.6461;2.4637,1.602,1.2437;.2404,1.7006,3.4617;-.3864,1.8662,2.7445;.1252,2.4341,4.0763;-3.298,-1.6317,1.0193;-2.3928,-1.615,1.3886;-3.4791,-2.5662,.8755;2.9413,-2.0842,.1014;3.0461,-1.7829,1.0334;2.8008,-1.2531,-.407;1.1289,-.9031,-3.6184;1.6436,-.5283,-2.8798;.473,-.204,-3.8148;2.2186,.1294,-1.273;2.7171,.9524,-1.2225;1.3311,.3325,-.894;-2.293,-.7908,-1.3794;-2.7608,-1.0736,-.5622;-.9552,.1512,-.7179;-2.8843,-.16,-1.8409;1.6164,-2.6888,.0417; 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 2124.1999127767 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 1.885e-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 0.046 sec Total time needed 0.075 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:-.5484,2.0572,-.1498;-1.2885,2.5004,-1.2796;.6455,2.7943,-.082;-1.3185,2.3592,1.0059;-.2485,.6496,-.2469;-4.6413,1.205,-1.9815;-.4366,-.6368,1.1712;-.7265,1.14,-4.0149;-.7769,1.5655,-3.1491;.6354,-3.0526,.0279;.2167,-2.8579,-.9157;-1.581,.7041,-4.1097;.1285,-2.4826,.7006;-3.8635,1.1589,-2.5439;-3.3102,1.8877,-2.2422;-.6115,-1.4773,1.6349;-.1923,-1.3831,2.5316;3.059,-1.0928,2.6309;2.9934,-.12,2.4553;3.8876,-1.2159,3.1056;.5998,-1.0904,3.9732;.4405,-.131,3.9864;1.5125,-1.1697,3.6337;-.4186,-2.5925,-2.193;.1803,-2.0223,-2.74;-1.1726,-2.0023,-1.975;2.6977,1.5248,2.1751;1.8505,1.6607,2.6461;2.4637,1.602,1.2437;.2404,1.7006,3.4617;-.3864,1.8662,2.7445;.1252,2.4341,4.0763;-3.298,-1.6317,1.0193;-2.3928,-1.615,1.3886;-3.4791,-2.5662,.8755;2.9413,-2.0842,.1014;3.0461,-1.7829,1.0334;2.8008,-1.2531,-.407;1.1289,-.9031,-3.6184;1.6436,-.5283,-2.8798;.473,-.204,-3.8148;2.2186,.1294,-1.273;2.7171,.9524,-1.2225;1.3311,.3325,-.894;-2.293,-.7908,-1.3794;-2.7608,-1.0736,-.5622;-.9552,.1512,-.7179;-2.8843,-.16,-1.8409;1.6164,-2.6888,.0417; 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 3423 GEPOL Volume 2047.4617 GEPOL Surface-area 1495.7892 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2746732] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35984996 2124.19991278 -3592.55976274 -6266.70398461 2674.14422188 -0.11717085 -2927.42279045 1459.06294049 2.00637184 90.999971431850 90.999971431850 181.999942863699 -94.315027655256 -8.220634109980 -102.535661765236 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 0.702699 -0.424574 -0.415023 -0.421828 -0.808059 0.471403 0.473405 -0.887606 0.465605 -0.917273 0.502777 0.465759 0.500467 -0.874175 0.464746 -0.927094 0.473755 -0.895867 0.473589 0.471322 -0.926686 0.458713 0.457749 -0.946666 0.462718 0.470606 -0.911038 0.465991 0.459686 -0.873980 0.480874 0.479324 -0.906006 0.466158 0.460918 -0.941793 0.469908 0.470471 -0.942401 0.455754 0.451732 -0.899226 0.474755 0.492475 -0.936167 0.460887 0.484554 0.467628 0.499031 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 4.2973 9.4246 9.4150 9.4218 8.8081 0.5286 0.5266 8.8876 0.5344 8.9173 0.4972 0.5342 0.4995 8.8742 0.5353 8.9271 0.5262 8.8959 0.5264 0.5287 8.9267 0.5413 0.5423 8.9467 0.5373 0.5294 8.9110 0.5340 0.5403 8.8740 0.5191 0.5207 8.9060 0.5338 0.5391 8.9418 0.5301 0.5295 8.9424 0.5442 0.5483 8.8992 0.5252 0.5075 8.9362 0.5391 0.5154 0.5324 0.5010 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 0.7027 -0.4246 -0.4150 -0.4218 -0.8081 0.4714 0.4734 -0.8876 0.4656 -0.9173 0.5028 0.4658 0.5005 -0.8742 0.4647 -0.9271 0.4738 -0.8959 0.4736 0.4713 -0.9267 0.4587 0.4577 -0.9467 0.4627 0.4706 -0.9110 0.4660 0.4597 -0.8740 0.4809 0.4793 -0.9060 0.4662 0.4609 -0.9418 0.4699 0.4705 -0.9424 0.4558 0.4517 -0.8992 0.4748 0.4925 -0.9362 0.4609 0.4846 0.4676 0.4990 3.6594 0.9807 0.9818 0.9836 1.8462 0.7626 0.7914 1.6565 0.7902 1.6593 0.7720 0.7714 0.7779 1.6786 0.7825 1.6761 0.8080 1.6986 0.7998 0.7628 1.6312 0.8060 0.8125 1.6183 0.8169 0.8015 1.6380 0.8044 0.7864 1.7158 0.7770 0.7557 1.6408 0.8017 0.7720 1.6281 0.8045 0.8015 1.6056 0.8125 0.8205 1.6990 0.7618 0.7788 1.6514 0.8135 0.7842 0.8073 0.7774 3.6594 0.9807 0.9818 0.9836 1.8462 0.7626 0.7914 1.6565 0.7902 1.6593 0.7720 0.7714 0.7779 1.6786 0.7825 1.6761 0.8080 1.6986 0.7998 0.7628 1.6312 0.8060 0.8125 1.6183 0.8169 0.8015 1.6380 0.8044 0.7864 1.7158 0.7770 0.7557 1.6408 0.8017 0.7720 1.6281 0.8045 0.8015 1.6056 0.8125 0.8205 1.6990 0.7618 0.7788 1.6514 0.8135 0.7842 0.8073 0.7774 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8535 0.9263 0.8777 0.9071 0.1094 0.1412 0.6232 0.7633 0.6720 0.7284 0.7639 0.1349 0.5099 0.5682 0.5150 0.2614 0.2063 0.7451 0.1436 0.6122 0.1224 0.1937 0.6254 0.7614 0.1242 0.1471 0.1692 0.7068 0.6877 0.6365 0.6643 0.1800 0.1332 0.6752 0.7544 0.1277 0.6986 0.7549 0.6795 0.7734 0.1609 0.6552 0.6578 0.2619 0.1412 0.6934 0.6854 0.1186 0.7550 0.6232 0.6496 0.1453 0.6579 0 1 0 2 0 3 0 4 4 6 4 43 4 46 5 13 6 15 7 8 7 11 7 40 9 10 9 12 9 48 10 23 12 15 13 14 13 47 15 16 15 33 16 20 17 18 17 19 17 22 17 36 18 26 20 21 20 22 23 24 23 25 24 38 25 44 26 27 26 28 27 29 29 30 29 31 32 33 32 34 32 45 35 36 35 37 35 48 37 41 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024423427 -1468.210881840790 5.13599 -5.55396 -0.41797 -21.16452 21.73556 0.57104 3.22864 -0.60537 2.62327 2.71704 6.90616 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:-.5344,2.0501,-.1779;-1.2662,2.4915,-1.3152;.6684,2.7736,-.1156;-1.3036,2.3737,.9708;-.2503,.6393,-.2576;-4.6464,1.1852,-1.9193;-.4507,-.637,1.168;-.748,1.1614,-4.0072;-.8238,1.5923,-3.1464;.6366,-3.0479,.0303;.2262,-2.8544,-.9184;-1.5877,.7014,-4.1115;.124,-2.4778,.6987;-3.8895,1.1501,-2.5158;-3.3289,1.8798,-2.2298;-.6238,-1.4774,1.6328;-.206,-1.3799,2.5299;3.0529,-1.1051,2.649;2.9921,-.134,2.4587;3.8803,-1.2253,3.1265;.5811,-1.0778,3.9721;.4306,-.117,3.9757;1.4954,-1.1677,3.6402;-.3949,-2.5743,-2.1982;.1998,-1.9888,-2.7343;-1.16,-1.998,-1.9803;2.7065,1.502,2.1546;1.8594,1.6488,2.6231;2.4721,1.5636,1.2223;.2544,1.7114,3.4342;-.3698,1.8809,2.716;.1534,2.4537,4.0396;-3.3067,-1.6488,1.0078;-2.4039,-1.6268,1.3832;-3.487,-2.585,.8754;2.9488,-2.0929,.1227;3.0478,-1.7946,1.0567;2.8138,-1.26,-.3838;1.1307,-.8529,-3.606;1.6466,-.4862,-2.8639;.4698,-.1548,-3.7918;2.231,.1244,-1.2505;2.7211,.9518,-1.1951;1.3409,.3185,-.8721;-2.2986,-.8079,-1.3835;-2.7645,-1.0951,-.566;-.9566,.1408,-.7287;-2.8907,-.1732,-1.838;1.6179,-2.6869,.0508; 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 2126.0474685850 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 1.883e-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 0.037 sec Total time needed 0.066 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.5344,2.0501,-.1779;-1.2662,2.4915,-1.3152;.6684,2.7736,-.1156;-1.3036,2.3737,.9708;-.2503,.6393,-.2576;-4.6464,1.1852,-1.9193;-.4507,-.637,1.168;-.748,1.1614,-4.0072;-.8238,1.5923,-3.1464;.6366,-3.0479,.0303;.2262,-2.8544,-.9184;-1.5877,.7014,-4.1115;.124,-2.4778,.6987;-3.8895,1.1501,-2.5158;-3.3289,1.8798,-2.2298;-.6238,-1.4774,1.6328;-.206,-1.3799,2.5299;3.0529,-1.1051,2.649;2.9921,-.134,2.4587;3.8803,-1.2253,3.1265;.5811,-1.0778,3.9721;.4306,-.117,3.9757;1.4954,-1.1677,3.6402;-.3949,-2.5743,-2.1982;.1998,-1.9888,-2.7343;-1.16,-1.998,-1.9803;2.7065,1.502,2.1546;1.8594,1.6488,2.6231;2.4721,1.5636,1.2223;.2544,1.7114,3.4342;-.3698,1.8809,2.716;.1534,2.4537,4.0396;-3.3067,-1.6488,1.0078;-2.4039,-1.6268,1.3832;-3.487,-2.585,.8754;2.9488,-2.0929,.1227;3.0478,-1.7946,1.0567;2.8138,-1.26,-.3838;1.1307,-.8529,-3.606;1.6466,-.4862,-2.8639;.4698,-.1548,-3.7918;2.231,.1244,-1.2505;2.7211,.9518,-1.1951;1.3409,.3185,-.8721;-2.2986,-.8079,-1.3835;-2.7645,-1.0951,-.566;-.9566,.1408,-.7287;-2.8907,-.1732,-1.838;1.6179,-2.6869,.0508; 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 3430 GEPOL Volume 2044.6705 GEPOL Surface-area 1491.4350 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2747992] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36043706 2126.04746859 -3594.40790565 -6270.33372720 2675.92582156 -0.11755460 -2927.42336370 1459.06292664 2.00637225 90.999969106915 90.999969106915 181.999938213831 -94.315063434028 -8.221134248046 -102.536197682074 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 0.702988 -0.424813 -0.415201 -0.420696 -0.807305 0.471159 0.473323 -0.890218 0.466445 -0.917478 0.503078 0.465679 0.500404 -0.873685 0.464500 -0.926877 0.473855 -0.896291 0.473768 0.471150 -0.926512 0.458825 0.457807 -0.947058 0.462577 0.470914 -0.911575 0.466345 0.459413 -0.873656 0.481216 0.479607 -0.905808 0.466433 0.461203 -0.941769 0.469872 0.470228 -0.943531 0.455736 0.451708 -0.898883 0.475076 0.493274 -0.936646 0.460999 0.484476 0.467118 0.498824 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 4.2970 9.4248 9.4152 9.4207 8.8073 0.5288 0.5267 8.8902 0.5336 8.9175 0.4969 0.5343 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0.7629 0.7914 1.6540 0.7915 1.6590 0.7716 0.7712 0.7780 1.6785 0.7823 1.6764 0.8079 1.6981 0.7995 0.7629 1.6315 0.8058 0.8124 1.6178 0.8172 0.8011 1.6377 0.8042 0.7872 1.7167 0.7765 0.7554 1.6415 0.8014 0.7718 1.6282 0.8047 0.8015 1.6043 0.8128 0.8207 1.7006 0.7617 0.7778 1.6504 0.8136 0.7846 0.8078 0.7778 3.6586 0.9819 0.9815 0.9847 1.8468 0.7629 0.7914 1.6540 0.7915 1.6590 0.7716 0.7712 0.7780 1.6785 0.7823 1.6764 0.8079 1.6981 0.7995 0.7629 1.6315 0.8058 0.8124 1.6178 0.8172 0.8011 1.6377 0.8042 0.7872 1.7167 0.7765 0.7554 1.6415 0.8014 0.7718 1.6282 0.8047 0.8015 1.6043 0.8128 0.8207 1.7006 0.7617 0.7778 1.6504 0.8136 0.7846 0.8078 0.7778 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8481 0.9258 0.8799 0.9089 0.1091 0.1405 0.6234 0.7635 0.6724 0.7226 0.7646 0.1363 0.5093 0.5681 0.5153 0.2616 0.2064 0.7461 0.1431 0.6122 0.1223 0.1935 0.6238 0.7616 0.1237 0.1483 0.1704 0.7069 0.6881 0.6357 0.6639 0.1811 0.1331 0.6740 0.7536 0.1287 0.6989 0.7546 0.6792 0.7732 0.1620 0.6541 0.6589 0.2619 0.1402 0.6920 0.6841 0.1203 0.7542 0.6225 0.6486 0.1448 0.6588 0 1 0 2 0 3 0 4 4 6 4 43 4 46 5 13 6 15 7 8 7 11 7 40 9 10 9 12 9 48 10 23 12 15 13 14 13 47 15 16 15 33 16 20 17 18 17 19 17 22 17 36 18 26 20 21 20 22 23 24 23 25 24 38 25 44 26 27 26 28 27 29 29 30 29 31 32 33 32 34 32 45 35 36 35 37 35 48 37 41 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024477649 -1468.210878952991 4.97479 -5.41195 -0.43716 -21.13187 21.68759 0.55573 3.56893 -0.83511 2.73382 2.82378 7.17747 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:-.5322,2.0463,-.186;-1.2623,2.4862,-1.3246;.6693,2.7684,-.1246;-1.3033,2.3719,.9594;-.2495,.6364,-.2608;-4.6502,1.1827,-1.899;-.4551,-.6375,1.1666;-.7574,1.1691,-4.0084;-.8358,1.6015,-3.1498;.6366,-3.047,.0302;.2295,-2.852,-.9199;-1.592,.7011,-4.1099;.1228,-2.4771,.6977;-3.9007,1.1441,-2.5039;-3.3369,1.8757,-2.229;-.6271,-1.4779,1.632;-.2103,-1.3783,2.5294;3.0503,-1.1104,2.6568;2.992,-.14,2.4631;3.8764,-1.2306,3.1365;.5746,-1.0724,3.9719;.4272,-.1113,3.9714;1.4896,-1.1661,3.6433;-.3865,-2.5662,-2.2003;.2065,-1.9757,-2.7325;-1.155,-1.9945,-1.9825;2.7114,1.4944,2.1472;1.8636,1.6453,2.6128;2.4797,1.5488,1.2142;.2591,1.7173,3.4227;-.3659,1.8882,2.7058;.1649,2.4625,4.025;-3.3089,-1.6549,1.0058;-2.4067,-1.6314,1.3824;-3.4889,-2.5912,.8751;2.9514,-2.0983,.1311;3.0479,-1.8009,1.0656;2.8199,-1.265,-.3751;1.1319,-.8344,-3.6022;1.6473,-.4689,-2.8593;.4682,-.1386,-3.7858;2.238,.1221,-1.2418;2.7262,.95,-1.1826;1.3452,.3146,-.8696;-2.2998,-.8113,-1.3846;-2.7643,-1.1015,-.5674;-.9554,.1378,-.7319;-2.8939,-.1764,-1.836;1.6184,-2.6878,.0538; 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 2126.6507218406 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 1.877e-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 0.061 sec Total time needed 0.089 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:-.5322,2.0463,-.186;-1.2623,2.4862,-1.3246;.6693,2.7684,-.1246;-1.3033,2.3719,.9594;-.2495,.6364,-.2608;-4.6502,1.1827,-1.899;-.4551,-.6375,1.1666;-.7574,1.1691,-4.0084;-.8358,1.6015,-3.1498;.6366,-3.047,.0302;.2295,-2.852,-.9199;-1.592,.7011,-4.1099;.1228,-2.4771,.6977;-3.9007,1.1441,-2.5039;-3.3369,1.8757,-2.229;-.6271,-1.4779,1.632;-.2103,-1.3783,2.5294;3.0503,-1.1104,2.6568;2.992,-.14,2.4631;3.8764,-1.2306,3.1365;.5746,-1.0724,3.9719;.4272,-.1113,3.9714;1.4896,-1.1661,3.6433;-.3865,-2.5662,-2.2003;.2065,-1.9757,-2.7325;-1.155,-1.9945,-1.9825;2.7114,1.4944,2.1472;1.8636,1.6453,2.6128;2.4797,1.5488,1.2142;.2591,1.7173,3.4227;-.3659,1.8882,2.7058;.1649,2.4625,4.025;-3.3089,-1.6549,1.0058;-2.4067,-1.6314,1.3824;-3.4889,-2.5912,.8751;2.9514,-2.0983,.1311;3.0479,-1.8009,1.0656;2.8199,-1.265,-.3751;1.1319,-.8344,-3.6022;1.6473,-.4689,-2.8593;.4682,-.1386,-3.7858;2.238,.1221,-1.2418;2.7262,.95,-1.1826;1.3452,.3146,-.8696;-2.2998,-.8113,-1.3846;-2.7643,-1.1015,-.5674;-.9554,.1378,-.7319;-2.8939,-.1764,-1.836;1.6184,-2.6878,.0538; 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 3430 GEPOL Volume 2043.9714 GEPOL Surface-area 1490.7111 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2749420] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36056503 2126.65072184 -3595.01128687 -6271.52153098 2676.51024411 -0.11769535 -2927.44063173 1459.08006669 2.00636051 90.999967078535 90.999967078535 181.999934157070 -94.317341933015 -8.221438867333 -102.538780800348 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 0.700119 -0.424550 -0.413988 -0.420130 -0.806350 0.471254 0.473296 -0.890606 0.466534 -0.917452 0.503193 0.465522 0.500394 -0.873782 0.464619 -0.926912 0.473882 -0.896385 0.473789 0.471178 -0.926345 0.458755 0.457862 -0.947082 0.462590 0.471018 -0.911666 0.466406 0.459287 -0.873525 0.481225 0.479547 -0.905785 0.466450 0.461190 -0.941650 0.469931 0.470164 -0.943658 0.455657 0.451698 -0.898633 0.475212 0.493304 -0.936967 0.460876 0.484457 0.467237 0.498822 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 4.2999 9.4245 9.4140 9.4201 8.8064 0.5287 0.5267 8.8906 0.5335 8.9175 0.4968 0.5345 0.4996 8.8738 0.5354 8.9269 0.5261 8.8964 0.5262 0.5288 8.9263 0.5412 0.5421 8.9471 0.5374 0.5290 8.9117 0.5336 0.5407 8.8735 0.5188 0.5205 8.9058 0.5336 0.5388 8.9417 0.5301 0.5298 8.9437 0.5443 0.5483 8.8986 0.5248 0.5067 8.9370 0.5391 0.5155 0.5328 0.5012 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 0.7001 -0.4245 -0.4140 -0.4201 -0.8064 0.4713 0.4733 -0.8906 0.4665 -0.9175 0.5032 0.4655 0.5004 -0.8738 0.4646 -0.9269 0.4739 -0.8964 0.4738 0.4712 -0.9263 0.4588 0.4579 -0.9471 0.4626 0.4710 -0.9117 0.4664 0.4593 -0.8735 0.4812 0.4795 -0.9058 0.4664 0.4612 -0.9417 0.4699 0.4702 -0.9437 0.4557 0.4517 -0.8986 0.4752 0.4933 -0.9370 0.4609 0.4845 0.4672 0.4988 3.6624 0.9824 0.9828 0.9851 1.8478 0.7628 0.7914 1.6537 0.7920 1.6591 0.7714 0.7712 0.7781 1.6783 0.7821 1.6764 0.8078 1.6980 0.7995 0.7629 1.6316 0.8059 0.8123 1.6178 0.8172 0.8010 1.6375 0.8042 0.7874 1.7168 0.7764 0.7555 1.6415 0.8013 0.7718 1.6284 0.8047 0.8015 1.6040 0.8129 0.8208 1.7011 0.7616 0.7777 1.6498 0.8138 0.7845 0.8076 0.7778 3.6624 0.9824 0.9828 0.9851 1.8478 0.7628 0.7914 1.6537 0.7920 1.6591 0.7714 0.7712 0.7781 1.6783 0.7821 1.6764 0.8078 1.6980 0.7995 0.7629 1.6316 0.8059 0.8123 1.6178 0.8172 0.8010 1.6375 0.8042 0.7874 1.7168 0.7764 0.7555 1.6415 0.8013 0.7718 1.6284 0.8047 0.8015 1.6040 0.8129 0.8208 1.7011 0.7616 0.7777 1.6498 0.8138 0.7845 0.8076 0.7778 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8473 0.9278 0.8805 0.9103 0.1090 0.1402 0.6238 0.7634 0.6725 0.7214 0.7649 0.1366 0.5092 0.5682 0.5154 0.2615 0.2063 0.7463 0.1431 0.6123 0.1222 0.1934 0.6237 0.7616 0.1236 0.1485 0.1705 0.7071 0.6881 0.6356 0.6639 0.1812 0.1329 0.6738 0.7535 0.1288 0.6989 0.7547 0.6792 0.7732 0.1620 0.6540 0.6594 0.2618 0.1397 0.6917 0.6839 0.1208 0.7539 0.6227 0.6487 0.1443 0.6587 0 1 0 2 0 3 0 4 4 6 4 43 4 46 5 13 6 15 7 8 7 11 7 40 9 10 9 12 9 48 10 23 12 15 13 14 13 47 15 16 15 33 16 20 17 18 17 19 17 22 17 36 18 26 20 21 20 22 23 24 23 25 24 38 25 44 26 27 26 28 27 29 29 30 29 31 32 33 32 34 32 45 35 36 35 37 35 48 37 41 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024489473 -1468.210887712702 4.96722 -5.39200 -0.42478 -21.09766 21.65235 0.55469 3.66093 -0.90545 2.75548 2.84267 7.22550 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:-.5336,2.0412,-.1942;-1.2639,2.4778,-1.3336;.6636,2.7655,-.1338;-1.3076,2.3659,.9484;-.2483,.6329,-.2652;-4.6561,1.1814,-1.8764;-.458,-.6388,1.1647;-.7694,1.1785,-4.0123;-.8495,1.6138,-3.1558;.6362,-3.047,.0291;.234,-2.8446,-.9217;-1.5976,.6985,-4.108;.1224,-2.478,.6971;-3.9156,1.1367,-2.4908;-3.3476,1.87,-2.2298;-.6294,-1.4787,1.6309;-.2142,-1.3763,2.5287;3.0465,-1.1183,2.6678;2.9931,-.1491,2.4687;3.8704,-1.2392,3.1511;.5667,-1.0646,3.9722;.4229,-.1033,3.9667;1.4825,-1.1631,3.6476;-.3768,-2.555,-2.2029;.214,-1.9595,-2.7313;-1.149,-1.9886,-1.9859;2.72,1.4858,2.14;1.8699,1.6417,2.5996;2.4944,1.5306,1.2052;.2646,1.7265,3.4075;-.3626,1.8983,2.6927;.1793,2.4755,4.0059;-3.3105,-1.6624,1.0057;-2.4085,-1.6373,1.3821;-3.4896,-2.5986,.8746;2.9542,-2.107,.1412;3.0485,-1.8105,1.0762;2.8271,-1.273,-.3646;1.1337,-.8123,-3.5995;1.6497,-.4478,-2.8567;.468,-.1186,-3.7821;2.2473,.1189,-1.2327;2.7351,.9464,-1.166;1.3535,.309,-.8627;-2.3024,-.8136,-1.3863;-2.7636,-1.106,-.5683;-.9538,.1337,-.7355;-2.8997,-.1783,-1.8331;1.6194,-2.6922,.0589; 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 2126.9376802528 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 1.875e-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 0.073 sec Total time needed 0.102 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:-.5336,2.0412,-.1942;-1.2639,2.4778,-1.3336;.6636,2.7655,-.1338;-1.3076,2.3659,.9484;-.2483,.6329,-.2652;-4.6561,1.1814,-1.8764;-.458,-.6388,1.1647;-.7694,1.1785,-4.0123;-.8495,1.6138,-3.1558;.6362,-3.047,.0291;.234,-2.8446,-.9217;-1.5976,.6985,-4.108;.1224,-2.478,.6971;-3.9156,1.1367,-2.4908;-3.3476,1.87,-2.2298;-.6294,-1.4787,1.6309;-.2142,-1.3763,2.5287;3.0465,-1.1183,2.6678;2.9931,-.1491,2.4687;3.8704,-1.2392,3.1511;.5667,-1.0646,3.9722;.4229,-.1033,3.9667;1.4825,-1.1631,3.6476;-.3768,-2.555,-2.2029;.214,-1.9595,-2.7313;-1.149,-1.9886,-1.9859;2.72,1.4858,2.14;1.8699,1.6417,2.5996;2.4944,1.5306,1.2052;.2646,1.7265,3.4075;-.3626,1.8983,2.6927;.1793,2.4755,4.0059;-3.3105,-1.6624,1.0057;-2.4085,-1.6373,1.3821;-3.4896,-2.5986,.8746;2.9542,-2.107,.1412;3.0485,-1.8105,1.0762;2.8271,-1.273,-.3646;1.1337,-.8123,-3.5995;1.6497,-.4478,-2.8567;.468,-.1186,-3.7821;2.2473,.1189,-1.2327;2.7351,.9464,-1.166;1.3535,.309,-.8627;-2.3024,-.8136,-1.3863;-2.7636,-1.106,-.5683;-.9538,.1337,-.7355;-2.8997,-.1783,-1.8331;1.6194,-2.6922,.0589; 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 3431 GEPOL Volume 2043.7845 GEPOL Surface-area 1490.7617 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2750875] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36059847 2126.93768025 -3595.29827873 -6272.08119030 2676.78291158 -0.11800376 -2927.45961280 1459.09901432 2.00634747 90.999958330675 90.999958330675 181.999916661350 -94.319626534090 -8.221618883609 -102.541245417699 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 0.696578 -0.424381 -0.412042 -0.419865 -0.805436 0.471304 0.473186 -0.891239 0.466710 -0.917337 0.503257 0.465461 0.500385 -0.873675 0.464683 -0.926871 0.473892 -0.896280 0.473701 0.471242 -0.926181 0.458604 0.457977 -0.946923 0.462656 0.471177 -0.911680 0.466423 0.459163 -0.873685 0.481243 0.479441 -0.905947 0.466438 0.461119 -0.941148 0.469970 0.470001 -0.943599 0.455568 0.451692 -0.898257 0.475450 0.493201 -0.937281 0.460589 0.484448 0.467379 0.498892 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 4.3034 9.4244 9.4120 9.4199 8.8054 0.5287 0.5268 8.8912 0.5333 8.9173 0.4967 0.5345 0.4996 8.8737 0.5353 8.9269 0.5261 8.8963 0.5263 0.5288 8.9262 0.5414 0.5420 8.9469 0.5373 0.5288 8.9117 0.5336 0.5408 8.8737 0.5188 0.5206 8.9059 0.5336 0.5389 8.9411 0.5300 0.5300 8.9436 0.5444 0.5483 8.8983 0.5245 0.5068 8.9373 0.5394 0.5156 0.5326 0.5011 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 0.6966 -0.4244 -0.4120 -0.4199 -0.8054 0.4713 0.4732 -0.8912 0.4667 -0.9173 0.5033 0.4655 0.5004 -0.8737 0.4647 -0.9269 0.4739 -0.8963 0.4737 0.4712 -0.9262 0.4586 0.4580 -0.9469 0.4627 0.4712 -0.9117 0.4664 0.4592 -0.8737 0.4812 0.4794 -0.9059 0.4664 0.4611 -0.9411 0.4700 0.4700 -0.9436 0.4556 0.4517 -0.8983 0.4755 0.4932 -0.9373 0.4606 0.4844 0.4674 0.4989 3.6670 0.9827 0.9851 0.9852 1.8486 0.7628 0.7915 1.6530 0.7922 1.6593 0.7713 0.7711 0.7781 1.6785 0.7819 1.6764 0.8078 1.6981 0.7996 0.7629 1.6318 0.8060 0.8122 1.6180 0.8172 0.8008 1.6373 0.8042 0.7874 1.7164 0.7765 0.7556 1.6412 0.8013 0.7719 1.6290 0.8046 0.8017 1.6038 0.8131 0.8209 1.7018 0.7614 0.7778 1.6492 0.8141 0.7844 0.8075 0.7777 3.6670 0.9827 0.9851 0.9852 1.8486 0.7628 0.7915 1.6530 0.7922 1.6593 0.7713 0.7711 0.7781 1.6785 0.7819 1.6764 0.8078 1.6981 0.7996 0.7629 1.6318 0.8060 0.8122 1.6180 0.8172 0.8008 1.6373 0.8042 0.7874 1.7164 0.7765 0.7556 1.6412 0.8013 0.7719 1.6290 0.8046 0.8017 1.6038 0.8131 0.8209 1.7018 0.7614 0.7778 1.6492 0.8141 0.7844 0.8075 0.7777 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8464 0.9315 0.8803 0.9120 0.1089 0.1393 0.6243 0.7634 0.6727 0.7202 0.7651 0.1366 0.5090 0.5684 0.5156 0.2616 0.2061 0.7464 0.1434 0.6124 0.1222 0.1933 0.6240 0.7615 0.1237 0.1483 0.1703 0.7076 0.6879 0.6355 0.6641 0.1812 0.1326 0.6738 0.7537 0.1288 0.6987 0.7548 0.6793 0.7733 0.1617 0.6541 0.6602 0.2615 0.1391 0.6917 0.6839 0.1209 0.7536 0.6235 0.6494 0.1436 0.6584 0 1 0 2 0 3 0 4 4 6 4 43 4 46 5 13 6 15 7 8 7 11 7 40 9 10 9 12 9 48 10 23 12 15 13 14 13 47 15 16 15 33 16 20 17 18 17 19 17 22 17 36 18 26 20 21 20 22 23 24 23 25 24 38 25 44 26 27 26 28 27 29 29 30 29 31 32 33 32 34 32 45 35 36 35 37 35 48 37 41 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024492526 -1468.210889311535 5.02103 -5.40173 -0.38070 -21.04990 21.59947 0.54956 3.75676 -0.97845 2.77832 2.85762 7.26350 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:-.5336,2.0412,-.1942;-1.2639,2.4778,-1.3336;.6636,2.7655,-.1338;-1.3076,2.3659,.9484;-.2483,.6329,-.2652;-4.6561,1.1814,-1.8764;-.458,-.6388,1.1647;-.7694,1.1785,-4.0123;-.8495,1.6138,-3.1558;.6362,-3.047,.0291;.234,-2.8446,-.9217;-1.5976,.6985,-4.108;.1224,-2.478,.6971;-3.9156,1.1367,-2.4908;-3.3476,1.87,-2.2298;-.6294,-1.4787,1.6309;-.2142,-1.3763,2.5287;3.0465,-1.1183,2.6678;2.9931,-.1491,2.4687;3.8704,-1.2392,3.1511;.5667,-1.0646,3.9722;.4229,-.1033,3.9667;1.4825,-1.1631,3.6476;-.3768,-2.555,-2.2029;.214,-1.9595,-2.7313;-1.149,-1.9886,-1.9859;2.72,1.4858,2.14;1.8699,1.6417,2.5996;2.4944,1.5306,1.2052;.2646,1.7265,3.4075;-.3626,1.8983,2.6927;.1793,2.4755,4.0059;-3.3105,-1.6624,1.0057;-2.4085,-1.6373,1.3821;-3.4896,-2.5986,.8746;2.9542,-2.107,.1412;3.0485,-1.8105,1.0762;2.8271,-1.273,-.3646;1.1337,-.8123,-3.5995;1.6497,-.4478,-2.8567;.468,-.1186,-3.7821;2.2473,.1189,-1.2327;2.7351,.9464,-1.166;1.3535,.309,-.8627;-2.3024,-.8136,-1.3863;-2.7636,-1.106,-.5683;-.9538,.1337,-.7355;-2.8997,-.1783,-1.8331;1.6194,-2.6922,.0589; 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 2126.9376802528 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 1.875e-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 0.110 sec Total time needed 0.160 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:-.5336,2.0412,-.1942;-1.2639,2.4778,-1.3336;.6636,2.7655,-.1338;-1.3076,2.3659,.9484;-.2483,.6329,-.2652;-4.6561,1.1814,-1.8764;-.458,-.6388,1.1647;-.7694,1.1785,-4.0123;-.8495,1.6138,-3.1558;.6362,-3.047,.0291;.234,-2.8446,-.9217;-1.5976,.6985,-4.108;.1224,-2.478,.6971;-3.9156,1.1367,-2.4908;-3.3476,1.87,-2.2298;-.6294,-1.4787,1.6309;-.2142,-1.3763,2.5287;3.0465,-1.1183,2.6678;2.9931,-.1491,2.4687;3.8704,-1.2392,3.1511;.5667,-1.0646,3.9722;.4229,-.1033,3.9667;1.4825,-1.1631,3.6476;-.3768,-2.555,-2.2029;.214,-1.9595,-2.7313;-1.149,-1.9886,-1.9859;2.72,1.4858,2.14;1.8699,1.6417,2.5996;2.4944,1.5306,1.2052;.2646,1.7265,3.4075;-.3626,1.8983,2.6927;.1793,2.4755,4.0059;-3.3105,-1.6624,1.0057;-2.4085,-1.6373,1.3821;-3.4896,-2.5986,.8746;2.9542,-2.107,.1412;3.0485,-1.8105,1.0762;2.8271,-1.273,-.3646;1.1337,-.8123,-3.5995;1.6497,-.4478,-2.8567;.468,-.1186,-3.7821;2.2473,.1189,-1.2327;2.7351,.9464,-1.166;1.3535,.309,-.8627;-2.3024,-.8136,-1.3863;-2.7636,-1.106,-.5683;-.9538,.1337,-.7355;-2.8997,-.1783,-1.8331;1.6194,-2.6922,.0589; 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 3431 GEPOL Volume 2043.7845 GEPOL Surface-area 1490.7617 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2752271] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36066317 2126.93768025 -3595.29834342 -6272.08625516 2676.78791174 -0.11800657 -2927.46499570 1459.10433254 2.00634384 90.999958337279 90.999958337279 181.999916674558 -94.319829500851 -8.221626148005 -102.541455648856 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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