Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.3482,-1.9974,.7586;.7683,-2.8189,.8182;-.5589,-1.6112,-.5739;-1.4799,-2.6434,1.2356;-.0909,-.8116,1.6336;.7436,-.2072,1.3919;-.9022,-.2083,1.8373;1.1279,2.5206,-.9905;-1.7443,1.8445,-.6869;-2.0437,.7051,2.1382;-2.0207,1.3793,1.4138;1.8796,.5781,1.0684;1.5599,1.4452,.708;-2.8513,.2003,1.9899;2.2606,.1184,.2934;1.0092,2.8549,-.0846;.0429,2.8248,.0468;-1.7579,2.4196,.1215;-2.4166,3.1016,-.0459;-1.5252,.8057,-1.9899;-1.4441,-.0453,-1.5434;-.6071,1.0074,-2.2644;1.1399,1.3542,-2.5083;1.6871,.6093,-2.1926;1.4609,1.5605,-3.3917;2.6172,-.6919,-1.3099;2.1718,-1.5458,-1.3598;3.5359,-.8722,-1.538; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.1142159077 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 1.941e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.3482,-1.9974,.7586;.7683,-2.8189,.8182;-.5589,-1.6112,-.5739;-1.4799,-2.6434,1.2356;-.0909,-.8116,1.6336;.7436,-.2072,1.3919;-.9022,-.2083,1.8373;1.1279,2.5206,-.9905;-1.7443,1.8445,-.6869;-2.0437,.7051,2.1382;-2.0207,1.3793,1.4138;1.8796,.5781,1.0684;1.5599,1.4452,.708;-2.8513,.2003,1.9899;2.2606,.1184,.2934;1.0092,2.8549,-.0846;.0429,2.8248,.0468;-1.7579,2.4196,.1215;-2.4166,3.1016,-.0459;-1.5252,.8057,-1.9899;-1.4441,-.0453,-1.5434;-.6071,1.0074,-2.2644;1.1399,1.3542,-2.5083;1.6871,.6093,-2.1926;1.4609,1.5605,-3.3917;2.6172,-.6919,-1.3099;2.1718,-1.5458,-1.3598;3.5359,-.8722,-1.538; 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 1967 GEPOL Volume 1263.3972 GEPOL Surface-area 925.9867 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31934330 946.11421591 -1880.43355921 -3180.46451417 1300.03095496 -0.08216637 -1862.82813050 928.50878720 2.00625794 55.999968761795 55.999968761795 111.999937523591 -59.252704271457 -5.085270059871 -64.337974331328 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7054 -681.5530 -681.5396 -530.9954 -530.9053 -530.5147 -530.4571 -530.4506 -530.3607 -530.1713 -530.0104 -192.1936 -35.6543 -34.3325 -34.3149 -31.3361 -30.8650 -30.6535 -30.4385 -30.2948 -30.1236 -29.8935 -29.7021 -17.6446 -17.2620 -16.5121 -16.4160 -16.2906 -16.2143 -16.1741 -16.0762 -15.7987 -15.7186 -15.2592 -14.9853 -13.6171 -13.3691 -13.1171 -12.9321 -12.7769 -12.7017 -12.5331 -12.2240 -12.1520 -12.0732 -11.8919 -11.5673 -11.4917 -11.2911 -10.6503 -10.3916 -10.3263 -10.2818 -10.1872 -10.0678 -9.9293 2.6969 3.5723 4.3344 4.8513 5.1577 5.5286 5.9069 6.6518 6.9414 7.4882 7.7447 7.9629 8.3996 8.5365 8.9340 9.0300 9.3978 9.7580 10.2853 10.8074 11.6706 12.9560 13.9352 14.9765 21.3572 22.6268 22.7525 23.0009 23.7642 23.7982 23.9457 24.3178 24.4486 24.8846 25.3421 25.6770 25.8445 26.1508 26.7234 26.7819 27.0649 27.7440 28.1515 28.7677 28.9477 29.1249 29.5770 29.8510 30.2675 30.3476 30.7283 31.0723 31.2426 31.8490 31.8703 32.0237 32.3080 32.4080 32.6996 32.8218 33.1274 33.3497 33.3734 33.7362 33.9922 34.3685 34.8010 35.0569 35.2605 35.9171 36.2313 36.5416 36.6108 37.3959 37.4854 37.7123 37.8889 39.5382 41.1367 41.7078 42.8472 45.0661 46.2051 46.3036 47.0739 47.4637 47.7571 47.8608 47.9718 48.0364 48.0991 48.1073 48.2106 48.2916 48.3535 48.4140 48.4753 48.5058 48.6327 48.7086 48.8075 48.9135 49.1434 49.2759 49.3556 50.0539 50.4248 51.5161 51.8804 52.1896 52.5982 52.6753 52.8544 53.7266 54.1460 54.8589 55.0070 55.2647 57.3992 60.6830 65.0293 66.7406 67.0791 68.0257 68.4146 68.7065 68.9209 69.7691 69.8340 70.1494 70.7941 72.6635 73.4667 74.0688 74.4726 74.5707 75.5362 75.6237 77.3432 80.7641 82.8024 88.0298 88.8917 89.0968 270.3962 686.4907 689.4868 692.2085 692.8059 693.9904 696.1300 696.6456 698.9285 890.4458 891.3366 899.2548 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.705723 -0.396464 -0.406425 -0.395049 -0.822222 0.527491 0.524707 0.454395 0.474904 -0.905148 0.480316 -0.936875 0.466781 0.473800 0.472682 -0.930192 0.456904 -0.897474 0.473706 -0.921665 0.459725 0.462947 -0.888399 0.473706 0.473384 -0.852481 0.485518 0.485707 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2943 9.3965 9.4064 9.3950 8.8222 0.4725 0.4753 0.5456 0.5251 8.9051 0.5197 8.9369 0.5332 0.5262 0.5273 8.9302 0.5431 8.8975 0.5263 8.9217 0.5403 0.5371 8.8884 0.5263 0.5266 8.8525 0.5145 0.5143 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 0.7057 -0.3965 -0.4064 -0.3950 -0.8222 0.5275 0.5247 0.4544 0.4749 -0.9051 0.4803 -0.9369 0.4668 0.4738 0.4727 -0.9302 0.4569 -0.8975 0.4737 -0.9217 0.4597 0.4629 -0.8884 0.4737 0.4734 -0.8525 0.4855 0.4857 3.6613 0.9992 1.0021 1.0033 1.8058 0.7392 0.7466 0.8116 0.7988 1.6671 0.7935 1.6333 0.8130 0.7615 0.7960 1.6211 0.8131 1.6976 0.7612 1.6295 0.7958 0.8086 1.6978 0.7932 0.7613 1.7477 0.7522 0.7493 3.6613 0.9992 1.0021 1.0033 1.8058 0.7392 0.7466 0.8116 0.7988 1.6671 0.7935 1.6333 0.8130 0.7615 0.7960 1.6211 0.8131 1.6976 0.7612 1.6295 0.7958 0.8086 1.6978 0.7932 0.7613 1.7477 0.7522 0.7493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9614 0.8972 0.9692 0.7720 0.4695 0.5072 0.2645 0.2327 0.7053 0.1051 0.6176 0.1767 0.6319 0.7592 0.1589 0.6322 0.6764 0.1802 0.1166 0.6919 0.1215 0.7589 0.7336 0.6780 0.1297 0.6709 0.7596 0.1175 0.7393 0.7481 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 16 17 17 18 19 20 19 21 21 22 22 23 22 24 23 25 25 26 25 27 -0.011857996 -934.232446765046 4.20954 -3.34028 0.86927 22.51587 -20.53818 1.97769 -8.72149 5.35046 -3.37103 4.00384 10.17696 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.3479,-1.9964,.758;.7649,-2.8221,.8269;-.5467,-1.6103,-.577;-1.4854,-2.6366,1.227;-.0921,-.8109,1.6333;.7446,-.2089,1.3934;-.903,-.2057,1.8331;1.127,2.5191,-.9901;-1.7441,1.8429,-.6864;-2.0424,.7067,2.1393;-2.0214,1.3795,1.4137;1.8798,.5758,1.0671;1.56,1.4429,.707;-2.8509,.2023,1.9946;2.2612,.1169,.292;1.0111,2.8535,-.084;.0451,2.8252,.049;-1.7555,2.4185,.1215;-2.415,3.1001,-.044;-1.5267,.8053,-1.9916;-1.4511,-.0481,-1.5486;-.6075,1.003,-2.2645;1.1373,1.3549,-2.5067;1.6831,.6086,-2.1924;1.4579,1.5609,-3.3902;2.6174,-.6891,-1.3133;2.1772,-1.5454,-1.3529;3.5369,-.8664,-1.5389; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.2981400502 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 1.941e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.021 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.3479,-1.9964,.758;.7649,-2.8221,.8269;-.5467,-1.6103,-.577;-1.4854,-2.6366,1.227;-.0921,-.8109,1.6333;.7446,-.2089,1.3934;-.903,-.2057,1.8331;1.127,2.5191,-.9901;-1.7441,1.8429,-.6864;-2.0424,.7067,2.1393;-2.0214,1.3795,1.4137;1.8798,.5758,1.0671;1.56,1.4429,.707;-2.8509,.2023,1.9946;2.2612,.1169,.292;1.0111,2.8535,-.084;.0451,2.8252,.049;-1.7555,2.4185,.1215;-2.415,3.1001,-.044;-1.5267,.8053,-1.9916;-1.4511,-.0481,-1.5486;-.6075,1.003,-2.2645;1.1373,1.3549,-2.5067;1.6831,.6086,-2.1924;1.4579,1.5609,-3.3902;2.6174,-.6891,-1.3133;2.1772,-1.5454,-1.3529;3.5369,-.8664,-1.5389; 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 1968 GEPOL Volume 1263.6569 GEPOL Surface-area 926.0405 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31937353 946.29814005 -1880.61751358 -3180.83832367 1300.22081008 -0.08207605 -1862.83543270 928.51605917 2.00625010 55.999972228952 55.999972228952 111.999944457904 -59.253596243680 -5.085395549038 -64.338991792718 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6983 -681.5566 -681.5373 -530.9946 -530.9046 -530.5144 -530.4604 -530.4500 -530.3567 -530.1716 -530.0093 -192.1901 -35.6526 -34.3342 -34.3108 -31.3372 -30.8728 -30.6546 -30.4415 -30.2973 -30.1242 -29.8939 -29.7031 -17.6432 -17.2646 -16.5197 -16.4165 -16.2971 -16.2092 -16.1743 -16.0745 -15.8026 -15.7208 -15.2578 -14.9859 -13.6180 -13.3695 -13.1125 -12.9327 -12.7775 -12.7009 -12.5358 -12.2256 -12.1532 -12.0719 -11.8928 -11.5664 -11.4896 -11.2888 -10.6525 -10.3932 -10.3275 -10.2818 -10.1855 -10.0682 -9.9294 2.7005 3.5743 4.3380 4.8527 5.1495 5.5311 5.9071 6.6582 6.9414 7.4941 7.7493 7.9676 8.4093 8.5393 8.9360 9.0330 9.4014 9.7610 10.2959 10.8022 11.6694 12.9578 13.9514 14.9811 21.3590 22.6277 22.7534 22.9927 23.7548 23.7998 23.9432 24.3167 24.4502 24.8864 25.3417 25.6749 25.8451 26.1496 26.7232 26.7804 27.0640 27.7490 28.1493 28.7635 28.9535 29.1306 29.5830 29.8660 30.2637 30.3501 30.7273 31.0727 31.2400 31.8449 31.8614 32.0277 32.3040 32.4091 32.7042 32.8207 33.1243 33.3476 33.3783 33.7457 33.9942 34.3682 34.8135 35.0594 35.2641 35.9082 36.2424 36.5400 36.6149 37.4033 37.4837 37.7154 37.9030 39.5419 41.1355 41.7052 42.8063 45.0753 46.1958 46.2948 47.0790 47.4682 47.7570 47.8580 47.9719 48.0386 48.0947 48.1100 48.2087 48.2910 48.3548 48.4138 48.4764 48.5043 48.6308 48.7120 48.8108 48.9171 49.1408 49.2817 49.3511 50.0447 50.4160 51.5166 51.8456 52.1890 52.5984 52.6766 52.8537 53.7285 54.1416 54.8551 55.0063 55.2674 57.4074 60.6892 65.0510 66.7565 67.0892 68.0351 68.4198 68.7205 68.9384 69.7674 69.8486 70.1381 70.8002 72.6834 73.4840 74.0856 74.4578 74.5727 75.5356 75.6299 77.3545 80.7834 82.8183 88.0363 88.8967 89.0981 270.3971 686.4929 689.4872 692.2201 692.8205 693.9925 696.1309 696.6641 698.9384 890.4450 891.3472 899.2669 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.705249 -0.396514 -0.407078 -0.394489 -0.822210 0.527578 0.524725 0.454454 0.474883 -0.905101 0.480380 -0.936973 0.466751 0.473787 0.472629 -0.930297 0.456956 -0.897371 0.473713 -0.921513 0.459757 0.462986 -0.888429 0.473927 0.473433 -0.852549 0.485571 0.485745 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2948 9.3965 9.4071 9.3945 8.8222 0.4724 0.4753 0.5455 0.5251 8.9051 0.5196 8.9370 0.5332 0.5262 0.5274 8.9303 0.5430 8.8974 0.5263 8.9215 0.5402 0.5370 8.8884 0.5261 0.5266 8.8525 0.5144 0.5143 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 0.7052 -0.3965 -0.4071 -0.3945 -0.8222 0.5276 0.5247 0.4545 0.4749 -0.9051 0.4804 -0.9370 0.4668 0.4738 0.4726 -0.9303 0.4570 -0.8974 0.4737 -0.9215 0.4598 0.4630 -0.8884 0.4739 0.4734 -0.8525 0.4856 0.4857 3.6620 0.9992 1.0011 1.0041 1.8057 0.7391 0.7465 0.8117 0.7989 1.6671 0.7933 1.6331 0.8130 0.7615 0.7960 1.6211 0.8130 1.6978 0.7611 1.6296 0.7955 0.8086 1.6980 0.7930 0.7613 1.7477 0.7522 0.7493 3.6620 0.9992 1.0011 1.0041 1.8057 0.7391 0.7465 0.8117 0.7989 1.6671 0.7933 1.6331 0.8130 0.7615 0.7960 1.6211 0.8130 1.6978 0.7611 1.6296 0.7955 0.8086 1.6980 0.7930 0.7613 1.7477 0.7522 0.7493 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9614 0.8969 0.9700 0.7723 0.4696 0.5067 0.2644 0.2330 0.7051 0.1054 0.6178 0.1766 0.6317 0.7592 0.1590 0.6320 0.6764 0.1804 0.1168 0.6919 0.1214 0.7589 0.7342 0.6777 0.1300 0.6706 0.7595 0.1175 0.7392 0.7480 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 16 17 17 18 19 20 19 21 21 22 22 23 22 24 23 25 25 26 25 27 -0.011860925 -934.232461451862 4.19839 -3.33764 0.86075 22.49977 -20.52807 1.97170 -8.70595 5.34723 -3.35873 3.98868 10.13842 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.3479,-1.9964,.758;.7649,-2.8221,.8269;-.5467,-1.6103,-.577;-1.4854,-2.6366,1.227;-.0921,-.8109,1.6333;.7446,-.2089,1.3934;-.903,-.2057,1.8331;1.127,2.5191,-.9901;-1.7441,1.8429,-.6864;-2.0424,.7067,2.1393;-2.0214,1.3795,1.4137;1.8798,.5758,1.0671;1.56,1.4429,.707;-2.8509,.2023,1.9946;2.2612,.1169,.292;1.0111,2.8535,-.084;.0451,2.8252,.049;-1.7555,2.4185,.1215;-2.415,3.1001,-.044;-1.5267,.8053,-1.9916;-1.4511,-.0481,-1.5486;-.6075,1.003,-2.2645;1.1373,1.3549,-2.5067;1.6831,.6086,-2.1924;1.4579,1.5609,-3.3902;2.6174,-.6891,-1.3133;2.1772,-1.5454,-1.3529;3.5369,-.8664,-1.5389; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.2981400502 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 1.941e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.3479,-1.9964,.758;.7649,-2.8221,.8269;-.5467,-1.6103,-.577;-1.4854,-2.6366,1.227;-.0921,-.8109,1.6333;.7446,-.2089,1.3934;-.903,-.2057,1.8331;1.127,2.5191,-.9901;-1.7441,1.8429,-.6864;-2.0424,.7067,2.1393;-2.0214,1.3795,1.4137;1.8798,.5758,1.0671;1.56,1.4429,.707;-2.8509,.2023,1.9946;2.2612,.1169,.292;1.0111,2.8535,-.084;.0451,2.8252,.049;-1.7555,2.4185,.1215;-2.415,3.1001,-.044;-1.5267,.8053,-1.9916;-1.4511,-.0481,-1.5486;-.6075,1.003,-2.2645;1.1373,1.3549,-2.5067;1.6831,.6086,-2.1924;1.4579,1.5609,-3.3902;2.6174,-.6891,-1.3133;2.1772,-1.5454,-1.3529;3.5369,-.8664,-1.5389; 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 1968 GEPOL Volume 1263.6569 GEPOL Surface-area 926.0405 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31936175 946.29814005 -1880.61750180 -3180.83753169 1300.22002990 -0.08207722 -1862.83465478 928.51529303 2.00625091 55.999972228778 55.999972228778 111.999944457556 -59.253574490751 -5.085394562755 -64.338969053506 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7009 -681.5544 -681.5376 -530.9936 -530.9006 -530.5152 -530.4588 -530.4500 -530.3554 -530.1715 -530.0083 -192.1886 -35.6523 -34.3336 -34.3109 -31.3367 -30.8713 -30.6546 -30.4410 -30.2969 -30.1240 -29.8937 -29.7027 -17.6427 -17.2641 -16.5185 -16.4165 -16.2966 -16.2090 -16.1743 -16.0738 -15.8023 -15.7206 -15.2576 -14.9855 -13.6175 -13.3695 -13.1123 -12.9325 -12.7770 -12.7008 -12.5355 -12.2256 -12.1528 -12.0716 -11.8924 -11.5661 -11.4894 -11.2886 -10.6509 -10.3929 -10.3271 -10.2816 -10.1852 -10.0683 -9.9289 2.7008 3.5746 4.3383 4.8528 5.1497 5.5314 5.9077 6.6585 6.9417 7.4942 7.7495 7.9679 8.4095 8.5395 8.9362 9.0332 9.4017 9.7611 10.2963 10.8025 11.6702 12.9586 13.9522 14.9817 21.3593 22.6281 22.7534 22.9927 23.7551 23.7999 23.9433 24.3169 24.4504 24.8864 25.3421 25.6753 25.8453 26.1496 26.7235 26.7807 27.0643 27.7493 28.1494 28.7639 28.9538 29.1311 29.5836 29.8667 30.2641 30.3502 30.7276 31.0733 31.2402 31.8454 31.8617 32.0278 32.3042 32.4095 32.7045 32.8209 33.1246 33.3479 33.3785 33.7459 33.9943 34.3684 34.8137 35.0597 35.2642 35.9084 36.2428 36.5402 36.6152 37.4035 37.4841 37.7157 37.9033 39.5422 41.1357 41.7055 42.8064 45.0757 46.1961 46.2954 47.0795 47.4687 47.7576 47.8587 47.9727 48.0389 48.0950 48.1104 48.2089 48.2910 48.3551 48.4140 48.4765 48.5045 48.6309 48.7122 48.8111 48.9173 49.1411 49.2819 49.3512 50.0451 50.4162 51.5167 51.8457 52.1895 52.5990 52.6769 52.8538 53.7288 54.1419 54.8554 55.0066 55.2677 57.4078 60.6901 65.0522 66.7573 67.0899 68.0353 68.4200 68.7206 68.9388 69.7676 69.8491 70.1384 70.8010 72.6846 73.4842 74.0857 74.4578 74.5726 75.5355 75.6305 77.3549 80.7839 82.8191 88.0367 88.8974 89.0987 270.3985 686.4949 689.4879 692.2214 692.8215 693.9930 696.1310 696.6650 698.9392 890.4437 891.3484 899.2665 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.705279 -0.396534 -0.407128 -0.394470 -0.822206 0.527579 0.524721 0.454451 0.474874 -0.905117 0.480384 -0.936980 0.466735 0.473799 0.472622 -0.930282 0.456954 -0.897363 0.473717 -0.921508 0.459752 0.462983 -0.888401 0.473920 0.473428 -0.852494 0.485558 0.485727 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2947 9.3965 9.4071 9.3945 8.8222 0.4724 0.4753 0.5455 0.5251 8.9051 0.5196 8.9370 0.5333 0.5262 0.5274 8.9303 0.5430 8.8974 0.5263 8.9215 0.5402 0.5370 8.8884 0.5261 0.5266 8.8525 0.5144 0.5143 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 0.7053 -0.3965 -0.4071 -0.3945 -0.8222 0.5276 0.5247 0.4545 0.4749 -0.9051 0.4804 -0.9370 0.4667 0.4738 0.4726 -0.9303 0.4570 -0.8974 0.4737 -0.9215 0.4598 0.4630 -0.8884 0.4739 0.4734 -0.8525 0.4856 0.4857 3.6620 0.9991 1.0010 1.0041 1.8057 0.7391 0.7465 0.8117 0.7989 1.6671 0.7933 1.6331 0.8130 0.7615 0.7960 1.6211 0.8130 1.6978 0.7611 1.6296 0.7955 0.8086 1.6981 0.7930 0.7613 1.7478 0.7522 0.7493 3.6620 0.9991 1.0010 1.0041 1.8057 0.7391 0.7465 0.8117 0.7989 1.6671 0.7933 1.6331 0.8130 0.7615 0.7960 1.6211 0.8130 1.6978 0.7611 1.6296 0.7955 0.8086 1.6981 0.7930 0.7613 1.7478 0.7522 0.7493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9614 0.8968 0.9700 0.7723 0.4696 0.5067 0.2643 0.2331 0.7051 0.1054 0.6178 0.1765 0.6317 0.7592 0.1590 0.6321 0.6764 0.1804 0.1168 0.6920 0.1214 0.7589 0.7342 0.6777 0.1300 0.6706 0.7595 0.1175 0.7392 0.7481 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 16 17 17 18 19 20 19 21 21 22 22 23 22 24 23 25 25 26 25 27 -0.011860925 -934.232449665953 4.19839 -3.33764 0.86075 22.49977 -20.52800 1.97177 -8.70595 5.34713 -3.35883 3.98879 10.13871