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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7625,-.0284,-.0484;-3.1139,-.1907,.2982;-1.2082,-1.2963,-.3301;-1.6961,.7492,-1.2179;-.9973,.5629,1.0377;-1.5015,1.2161,1.5336;.4328,-2.0031,2.1627;2.0768,1.1536,.621;2.14,-.7847,1.4282;1.5758,1.6016,-2.2418;2.5023,1.741,-2.4597;1.5702,-1.1113,-1.6699;.6902,-1.2736,-1.3117;1.5201,1.8117,-1.281;1.5438,-.1735,-1.9558;1.491,1.9228,.4606;.607,1.5643,.6496;.6897,-1.1342,2.4861;.0646,-.5256,2.0472;2.8165,-.5039,.781;2.4516,-.7917,-.0788; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.3801154907 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 2.182e-02 Time for diagonalization 0.006 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 0.017 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7625,-.0284,-.0484;-3.1139,-.1907,.2982;-1.2082,-1.2963,-.3301;-1.6961,.7492,-1.2179;-.9973,.5629,1.0377;-1.5015,1.2161,1.5336;.4328,-2.0031,2.1627;2.0768,1.1536,.621;2.14,-.7847,1.4282;1.5758,1.6016,-2.2418;2.5023,1.741,-2.4597;1.5702,-1.1113,-1.6699;.6902,-1.2736,-1.3117;1.5201,1.8117,-1.281;1.5438,-.1735,-1.9558;1.491,1.9228,.4606;.607,1.5643,.6496;.6897,-1.1342,2.4861;.0646,-.5256,2.0472;2.8165,-.5039,.781;2.4516,-.7917,-.0788; 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 1497 GEPOL Volume 1043.8932 GEPOL Surface-area 768.7276 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27684494 660.38011549 -1441.65696043 -2414.41196629 972.75500587 -0.12017014 -1557.81665270 776.53980776 2.00610019 45.999935442435 45.999935442435 91.999870884871 -49.193136156022 -4.182622526143 -53.375758682164 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 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 -681.2705 -681.1102 -681.0382 -530.0350 -529.9431 -529.9136 -529.8906 -529.8171 -529.6408 -191.5379 -35.1182 -33.8579 -33.7339 -30.2502 -30.0647 -29.8074 -29.6694 -29.5656 -29.2584 -16.9079 -15.8775 -15.7477 -15.6771 -15.5345 -15.4956 -15.4182 -14.7359 -14.6241 -13.0631 -12.7475 -12.5557 -12.3769 -12.2799 -12.1408 -12.0536 -11.9433 -11.5862 -11.5101 -11.0654 -10.6371 -9.9224 -9.9034 -9.8017 -9.7470 -9.6905 -9.5679 3.1539 4.3867 4.8179 5.4712 5.9362 7.0103 7.3304 7.5939 8.0328 8.2353 8.8557 9.2266 9.4225 9.5419 10.8903 12.8495 13.4497 14.0240 15.4004 22.6083 23.4683 23.6063 24.1366 24.4064 24.9027 25.3223 25.7335 26.2720 26.5722 26.7154 27.3005 27.5813 28.0680 28.4181 28.7738 29.0925 29.5624 30.1383 30.8251 30.9236 31.4064 31.6778 31.8710 32.1799 32.7866 32.9196 32.9781 33.3762 33.4295 33.9223 34.0290 34.5431 34.9479 35.3823 35.4953 35.6276 36.7370 36.8200 37.6584 37.8513 39.1442 39.6223 40.1348 40.6819 43.4081 45.2139 46.2884 46.6502 47.3434 48.1547 48.3020 48.3803 48.5564 48.6942 48.8425 48.8696 48.9623 49.1649 49.1726 49.3834 49.4608 49.5394 49.5706 49.8837 50.0733 50.6867 51.0787 51.4512 52.1301 52.1880 53.0224 54.5267 54.8264 54.9980 56.0672 57.1921 63.0616 65.6878 66.4869 68.1124 68.3873 68.6465 68.9541 69.4737 70.6020 71.7403 73.4280 74.1328 74.3241 74.6118 74.8598 75.3133 84.5766 87.2882 89.0392 89.3401 270.8500 688.1911 691.3546 693.1611 694.4192 695.3355 696.7833 890.4171 890.9971 898.7099 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.681178 -0.418872 -0.424488 -0.420992 -0.763765 0.473935 0.457033 0.441724 0.443804 -0.917019 0.455746 -0.929979 0.453499 0.454943 0.448407 -0.940486 0.456546 -0.912500 0.470934 -0.949337 0.439687 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3188 9.4189 9.4245 9.4210 8.7638 0.5261 0.5430 0.5583 0.5562 8.9170 0.5443 8.9300 0.5465 0.5451 0.5516 8.9405 0.5435 8.9125 0.5291 8.9493 0.5603 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 0.6812 -0.4189 -0.4245 -0.4210 -0.7638 0.4739 0.4570 0.4417 0.4438 -0.9170 0.4557 -0.9300 0.4535 0.4549 0.4484 -0.9405 0.4565 -0.9125 0.4709 -0.9493 0.4397 3.6946 0.9754 0.9707 0.9723 1.8869 0.7556 0.7767 0.8351 0.8297 1.6201 0.7763 1.6037 0.8024 0.8217 0.8270 1.6017 0.8097 1.6288 0.7991 1.5831 0.8345 3.6946 0.9754 0.9707 0.9723 1.8869 0.7556 0.7767 0.8351 0.8297 1.6201 0.7763 1.6037 0.8024 0.8217 0.8270 1.6017 0.8097 1.6288 0.7991 1.5831 0.8345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9413 0.8721 0.9371 0.8815 0.7461 0.1021 0.1140 0.7751 0.6799 0.1547 0.1395 0.6902 0.7779 0.6574 0.1519 0.7404 0.6754 0.1417 0.1629 0.7043 0.6780 0.6917 0 1 0 2 0 3 0 4 4 5 4 16 4 18 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 14 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008235797 -781.210404933898 19.01995 -18.74891 0.27104 2.18476 -2.07786 0.10690 2.84215 -2.04804 0.79411 0.84587 2.15004 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7613,-.0268,-.0491;-3.1126,-.1936,.296;-1.203,-1.2928,-.3324;-1.6959,.7525,-1.2174;-.9986,.5643,1.0384;-1.504,1.2165,1.5331;.4304,-2.0032,2.1624;2.0751,1.153,.6218;2.1388,-.7856,1.427;1.5738,1.5987,-2.239;2.4962,1.7481,-2.4704;1.57,-1.1135,-1.6702;.6913,-1.2771,-1.3097;1.5292,1.8106,-1.2785;1.5408,-.1758,-1.9544;1.4905,1.9234,.4637;.6057,1.5649,.6495;.6896,-1.1357,2.4877;.0661,-.5246,2.0501;2.8167,-.5046,.7814;2.4541,-.7928,-.0791; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.4161611594 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 2.182e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.029 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7613,-.0268,-.0491;-3.1126,-.1936,.296;-1.203,-1.2928,-.3324;-1.6959,.7525,-1.2174;-.9986,.5643,1.0384;-1.504,1.2165,1.5331;.4304,-2.0032,2.1624;2.0751,1.153,.6218;2.1388,-.7856,1.427;1.5738,1.5987,-2.239;2.4962,1.7481,-2.4704;1.57,-1.1135,-1.6702;.6913,-1.2771,-1.3097;1.5292,1.8106,-1.2785;1.5408,-.1758,-1.9544;1.4905,1.9234,.4637;.6057,1.5649,.6495;.6896,-1.1357,2.4877;.0661,-.5246,2.0501;2.8167,-.5046,.7814;2.4541,-.7928,-.0791; 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 1497 GEPOL Volume 1043.6195 GEPOL Surface-area 768.4224 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.27687816 660.41616116 -1441.69303932 -2414.49488235 972.80184304 -0.12028925 -1557.81932899 776.54245084 2.00609680 45.999934486584 45.999934486584 91.999868973169 -49.193370344766 -4.182606743397 -53.375977088163 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 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 -681.2728 -681.1106 -681.0385 -530.0393 -529.9417 -529.9131 -529.8892 -529.8170 -529.6440 -191.5377 -35.1183 -33.8581 -33.7340 -30.2501 -30.0657 -29.8101 -29.6691 -29.5710 -29.2613 -16.9108 -15.8786 -15.7518 -15.6725 -15.5353 -15.4962 -15.4191 -14.7361 -14.6246 -13.0638 -12.7503 -12.5540 -12.3763 -12.2787 -12.1428 -12.0564 -11.9383 -11.5866 -11.5102 -11.0654 -10.6399 -9.9242 -9.9035 -9.8021 -9.7486 -9.6924 -9.5706 3.1552 4.3845 4.8191 5.4768 5.9296 7.0132 7.3329 7.5972 8.0261 8.2362 8.8503 9.2296 9.4296 9.5404 10.8849 12.8520 13.4482 14.0180 15.3957 22.6217 23.4676 23.6066 24.1331 24.4173 24.9066 25.3227 25.7338 26.2759 26.5740 26.7218 27.3047 27.5754 28.0621 28.4230 28.7762 29.0931 29.5557 30.1382 30.8220 30.9149 31.4023 31.6803 31.8688 32.1799 32.7862 32.9252 32.9782 33.3824 33.4234 33.9189 34.0432 34.5430 34.9415 35.3829 35.4950 35.6279 36.7182 36.8193 37.6588 37.8508 39.1162 39.6304 40.1233 40.6861 43.4182 45.2147 46.2883 46.6515 47.3396 48.1570 48.2981 48.3857 48.5535 48.6967 48.8398 48.8700 48.9592 49.1638 49.1811 49.3891 49.4599 49.5314 49.5742 49.8843 50.0729 50.6818 51.0798 51.4527 52.1449 52.1778 53.0171 54.5417 54.8255 55.0108 56.0656 57.1961 63.0758 65.7045 66.4813 68.0922 68.3971 68.6580 68.9840 69.4873 70.5913 71.7501 73.4240 74.1444 74.2990 74.6155 74.8454 75.3153 84.5751 87.2833 89.0365 89.3456 270.8545 688.1926 691.3474 693.1659 694.4242 695.3246 696.7759 890.4139 890.9921 898.7021 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.680952 -0.418905 -0.424511 -0.420972 -0.763521 0.473898 0.457100 0.441729 0.443784 -0.916985 0.455813 -0.930345 0.453371 0.454890 0.448521 -0.940489 0.456589 -0.912275 0.470831 -0.949170 0.439697 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3190 9.4189 9.4245 9.4210 8.7635 0.5261 0.5429 0.5583 0.5562 8.9170 0.5442 8.9303 0.5466 0.5451 0.5515 8.9405 0.5434 8.9123 0.5292 8.9492 0.5603 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 0.6810 -0.4189 -0.4245 -0.4210 -0.7635 0.4739 0.4571 0.4417 0.4438 -0.9170 0.4558 -0.9303 0.4534 0.4549 0.4485 -0.9405 0.4566 -0.9123 0.4708 -0.9492 0.4397 3.6948 0.9753 0.9707 0.9723 1.8871 0.7555 0.7766 0.8351 0.8297 1.6200 0.7763 1.6033 0.8027 0.8216 0.8269 1.6016 0.8096 1.6291 0.7991 1.5832 0.8345 3.6948 0.9753 0.9707 0.9723 1.8871 0.7555 0.7766 0.8351 0.8297 1.6200 0.7763 1.6033 0.8027 0.8216 0.8269 1.6016 0.8096 1.6291 0.7991 1.5832 0.8345 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9413 0.8717 0.9371 0.8821 0.7461 0.1021 0.1135 0.7751 0.6799 0.1545 0.1394 0.6903 0.7779 0.6574 0.1518 0.7402 0.6755 0.1415 0.1629 0.7043 0.6785 0.6920 0 1 0 2 0 3 0 4 4 5 4 16 4 18 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 14 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008233775 -781.210444898282 19.00626 -18.73450 0.27175 2.17919 -2.06362 0.11557 2.84116 -2.06008 0.78108 0.83504 2.12250 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7607,-.0256,-.0496;-3.1121,-.1932,.2949;-1.2022,-1.2915,-.3336;-1.6954,.7544,-1.2174;-.9988,.565,1.0385;-1.5043,1.2177,1.5323;.4309,-2.004,2.1636;2.0756,1.1532,.6245;2.1401,-.786,1.4278;1.5725,1.5984,-2.2416;2.4954,1.75,-2.4687;1.571,-1.1146,-1.6705;.6919,-1.2775,-1.3106;1.5221,1.8084,-1.2811;1.5425,-.1769,-1.955;1.4913,1.9229,.4626;.6066,1.5661,.6523;.69,-1.1362,2.4883;.0655,-.5259,2.0514;2.8173,-.5051,.7814;2.4538,-.7937,-.0785; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.3521636174 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 2.183e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.033 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7607,-.0256,-.0496;-3.1121,-.1932,.2949;-1.2022,-1.2915,-.3336;-1.6954,.7544,-1.2174;-.9988,.565,1.0385;-1.5043,1.2177,1.5323;.4309,-2.004,2.1636;2.0756,1.1532,.6245;2.1401,-.786,1.4278;1.5725,1.5984,-2.2416;2.4954,1.75,-2.4687;1.571,-1.1146,-1.6705;.6919,-1.2775,-1.3106;1.5221,1.8084,-1.2811;1.5425,-.1769,-1.955;1.4913,1.9229,.4626;.6066,1.5661,.6523;.69,-1.1362,2.4883;.0655,-.5259,2.0514;2.8173,-.5051,.7814;2.4538,-.7937,-.0785; 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 1497 GEPOL Volume 1043.7447 GEPOL Surface-area 768.6808 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27685596 660.35216362 -1441.62901957 -2414.36797695 972.73895737 -0.12024134 -1557.81926158 776.54240562 2.00609683 45.999935286217 45.999935286217 91.999870572434 -49.193326366796 -4.182561259039 -53.375887625834 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 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 -681.2698 -681.1088 -681.0383 -530.0413 -529.9474 -529.9086 -529.8875 -529.8184 -529.6446 -191.5362 -35.1171 -33.8561 -33.7333 -30.2498 -30.0670 -29.8094 -29.6713 -29.5701 -29.2625 -16.9095 -15.8784 -15.7542 -15.6743 -15.5341 -15.4963 -15.4192 -14.7352 -14.6232 -13.0625 -12.7496 -12.5540 -12.3773 -12.2782 -12.1420 -12.0546 -11.9390 -11.5860 -11.5090 -11.0644 -10.6392 -9.9249 -9.9053 -9.8014 -9.7511 -9.6912 -9.5698 3.1544 4.3834 4.8182 5.4765 5.9291 7.0109 7.3339 7.5947 8.0258 8.2346 8.8478 9.2261 9.4239 9.5371 10.8834 12.8562 13.4492 14.0162 15.3958 22.6201 23.4690 23.6155 24.1313 24.4163 24.9069 25.3228 25.7357 26.2743 26.5760 26.7191 27.3039 27.5762 28.0610 28.4223 28.7737 29.0882 29.5597 30.1387 30.8179 30.9168 31.3969 31.6758 31.8657 32.1739 32.7836 32.9168 32.9760 33.3832 33.4264 33.9157 34.0353 34.5430 34.9396 35.3812 35.4920 35.6283 36.7248 36.8197 37.6599 37.8520 39.1310 39.6317 40.1295 40.6796 43.4144 45.2149 46.2922 46.6549 47.3382 48.1576 48.2977 48.3823 48.5533 48.6939 48.8398 48.8713 48.9613 49.1623 49.1781 49.3837 49.4614 49.5333 49.5738 49.8824 50.0722 50.6778 51.0795 51.4536 52.1462 52.1843 53.0171 54.5349 54.8333 55.0058 56.0675 57.1971 63.0867 65.7092 66.4817 68.0854 68.3845 68.6453 68.9752 69.4729 70.5874 71.7561 73.4211 74.1344 74.3126 74.5893 74.8539 75.3054 84.5794 87.2819 89.0394 89.3454 270.8577 688.1834 691.3472 693.1557 694.4117 695.3155 696.7665 890.4144 890.9919 898.6984 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.680790 -0.418940 -0.424582 -0.420974 -0.763355 0.473882 0.457122 0.441722 0.443784 -0.917069 0.455878 -0.930245 0.453359 0.454889 0.448498 -0.940462 0.456559 -0.912195 0.470802 -0.949153 0.439689 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3192 9.4189 9.4246 9.4210 8.7634 0.5261 0.5429 0.5583 0.5562 8.9171 0.5441 8.9302 0.5466 0.5451 0.5515 8.9405 0.5434 8.9122 0.5292 8.9492 0.5603 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 0.6808 -0.4189 -0.4246 -0.4210 -0.7634 0.4739 0.4571 0.4417 0.4438 -0.9171 0.4559 -0.9302 0.4534 0.4549 0.4485 -0.9405 0.4566 -0.9122 0.4708 -0.9492 0.4397 3.6950 0.9752 0.9706 0.9723 1.8872 0.7556 0.7766 0.8351 0.8297 1.6198 0.7762 1.6034 0.8028 0.8216 0.8269 1.6016 0.8096 1.6291 0.7991 1.5832 0.8345 3.6950 0.9752 0.9706 0.9723 1.8872 0.7556 0.7766 0.8351 0.8297 1.6198 0.7762 1.6034 0.8028 0.8216 0.8269 1.6016 0.8096 1.6291 0.7991 1.5832 0.8345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9412 0.8715 0.9371 0.8826 0.7461 0.1021 0.1133 0.7751 0.6801 0.1544 0.1393 0.6904 0.7778 0.6576 0.1516 0.7402 0.6757 0.1414 0.1626 0.7044 0.6787 0.6920 0 1 0 2 0 3 0 4 4 5 4 16 4 18 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 14 11 12 11 14 11 20 13 15 15 16 17 18 19 20 -0.008230906 -781.210461512414 18.99854 -18.73089 0.26765 2.17086 -2.05431 0.11656 2.85350 -2.06044 0.79306 0.84508 2.14803 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7607,-.0256,-.0496;-3.1121,-.1932,.2949;-1.2022,-1.2915,-.3336;-1.6954,.7544,-1.2174;-.9988,.565,1.0385;-1.5043,1.2177,1.5323;.4309,-2.004,2.1636;2.0756,1.1532,.6245;2.1401,-.786,1.4278;1.5725,1.5984,-2.2416;2.4954,1.75,-2.4687;1.571,-1.1146,-1.6705;.6919,-1.2775,-1.3106;1.5221,1.8084,-1.2811;1.5425,-.1769,-1.955;1.4913,1.9229,.4626;.6066,1.5661,.6523;.69,-1.1362,2.4883;.0655,-.5259,2.0514;2.8173,-.5051,.7814;2.4538,-.7937,-.0785; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.3521636174 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 2.183e-02 Time for diagonalization 0.009 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 0.020 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7607,-.0256,-.0496;-3.1121,-.1932,.2949;-1.2022,-1.2915,-.3336;-1.6954,.7544,-1.2174;-.9988,.565,1.0385;-1.5043,1.2177,1.5323;.4309,-2.004,2.1636;2.0756,1.1532,.6245;2.1401,-.786,1.4278;1.5725,1.5984,-2.2416;2.4954,1.75,-2.4687;1.571,-1.1146,-1.6705;.6919,-1.2775,-1.3106;1.5221,1.8084,-1.2811;1.5425,-.1769,-1.955;1.4913,1.9229,.4626;.6066,1.5661,.6523;.69,-1.1362,2.4883;.0655,-.5259,2.0514;2.8173,-.5051,.7814;2.4538,-.7937,-.0785; 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 1497 GEPOL Volume 1043.7447 GEPOL Surface-area 768.6808 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27683941 660.35216362 -1441.62900302 -2414.36782660 972.73882358 -0.12025717 -1557.81893964 776.54210023 2.00609721 45.999935267195 45.999935267195 91.999870534391 -49.193377132617 -4.182562349433 -53.375939482050 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 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 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