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:1.1176,-1.445,.8445;2.0878,-.4596,.967;.6186,-1.4787,-.468;1.6299,-2.6957,1.1641;.0066,-1.133,1.7979;-.1213,-.1358,2.0732;-.9269,-1.5209,1.546;2.0939,1.2684,-1.5251;-.6224,.0333,-1.0602;-2.2609,-2.0052,1.1969;-2.7308,-1.232,.7854;-.3786,1.2363,2.4824;-.1896,1.8172,1.6965;-2.1548,-2.6428,.4808;.2718,1.4861,3.1487;2.3041,.9667,-2.4151;2.2615,.0064,-2.3453;-1.152,.8143,-1.2683;-.8864,1.0621,-2.1884;.0913,2.6575,.3008;1.0362,2.5579,.1429;-.3391,2.0339,-.3258;-.1204,1.5385,-3.639;.7841,1.3705,-3.3008;-.2009,2.4981,-3.6435;-3.4254,.1347,.1063;-3.4224,.7737,.8275;-2.6997,.4299,-.4812; 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 927.3236184753 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 1.947e-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 0.020 sec Total time needed 0.034 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:1.1176,-1.445,.8445;2.0878,-.4596,.967;.6186,-1.4787,-.468;1.6299,-2.6957,1.1641;.0066,-1.133,1.7979;-.1213,-.1358,2.0732;-.9269,-1.5209,1.546;2.0939,1.2684,-1.5251;-.6224,.0333,-1.0602;-2.2609,-2.0052,1.1969;-2.7308,-1.232,.7854;-.3786,1.2363,2.4824;-.1896,1.8172,1.6965;-2.1548,-2.6428,.4808;.2718,1.4861,3.1487;2.3041,.9667,-2.4151;2.2615,.0064,-2.3453;-1.152,.8143,-1.2683;-.8864,1.0621,-2.1884;.0913,2.6575,.3008;1.0362,2.5579,.1429;-.3391,2.0339,-.3258;-.1204,1.5385,-3.639;.7841,1.3705,-3.3008;-.2009,2.4981,-3.6435;-3.4254,.1347,.1063;-3.4224,.7737,.8275;-2.6997,.4299,-.4812; 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 1999 GEPOL Volume 1279.3441 GEPOL Surface-area 972.1519 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.30752971 927.32361848 -1861.63114818 -3141.31256070 1279.68141252 -0.08977783 -1862.83385848 928.52632877 2.00622621 56.000101101863 56.000101101863 112.000202203726 -59.253164971682 -5.080623408344 -64.333788380026 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 -681.7819 -681.6483 -681.5266 -531.0463 -530.5658 -530.5439 -530.5407 -530.4129 -530.2838 -530.2581 -530.2295 -192.2516 -35.6874 -34.4190 -34.3165 -31.4032 -30.6861 -30.6498 -30.5105 -30.2808 -30.0606 -30.0178 -29.7820 -17.7018 -17.2755 -16.3851 -16.3347 -16.2556 -16.0984 -16.0770 -15.9773 -15.9437 -15.8149 -15.2993 -15.0253 -13.5585 -13.3176 -13.0362 -12.9558 -12.8030 -12.7399 -12.3986 -12.3740 -12.1983 -12.1279 -11.9471 -11.7896 -11.5288 -11.2485 -10.5040 -10.3608 -10.3454 -10.2656 -10.1680 -10.1232 -10.0135 2.3235 3.5747 4.1414 4.6290 4.9208 5.0605 5.5305 6.5988 7.1252 7.4446 7.5415 7.6043 8.1463 8.6970 8.7903 9.1908 9.4185 9.7346 10.1731 10.7609 11.6833 13.2954 13.8381 15.0049 21.5449 22.3496 22.6210 23.0843 23.2242 23.4176 23.9347 24.2843 24.5559 25.0527 25.2900 25.4144 25.6300 26.1154 26.4155 26.9382 27.3074 27.4298 27.7939 27.9442 28.1172 28.3024 28.7989 29.3504 29.9411 30.3078 30.5244 31.0174 31.3891 31.4693 31.8653 31.9753 32.2597 32.3964 32.6354 32.7505 32.8882 33.0982 33.3832 33.7796 33.9781 34.2246 34.4318 34.8690 35.0512 35.5643 35.8842 36.1070 36.3472 36.9696 37.2197 37.5413 37.7165 38.3682 40.6549 41.2017 43.2348 45.0808 45.5736 45.8326 47.4818 47.5969 47.7170 47.8732 48.0241 48.0666 48.0991 48.1614 48.2757 48.3567 48.4255 48.4888 48.5513 48.6061 48.7175 48.7840 48.9218 48.9662 49.0908 49.1366 49.2958 49.6006 49.7255 50.1239 50.8229 51.3552 51.7925 52.1487 52.9549 53.2156 53.5702 54.0666 54.6747 55.2129 56.3774 60.5517 65.1111 66.1335 67.1198 67.8319 68.1348 68.2252 68.7061 69.3168 69.8057 70.0947 70.4390 72.5647 73.7905 74.1539 74.4013 74.8610 75.3435 75.5415 77.3657 80.8114 82.4573 88.2120 88.6763 88.9960 270.1980 687.5951 688.2605 691.2951 692.2625 694.3575 696.0912 696.4929 699.0821 890.2547 891.0074 899.1865 -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 0.714252 -0.397635 -0.410484 -0.389893 -0.821712 0.526394 0.526272 0.469664 0.469119 -0.905906 0.475245 -0.907746 0.477208 0.475412 0.474793 -0.874211 0.470692 -0.916881 0.471938 -0.911818 0.467985 0.467258 -0.904831 0.460577 0.463101 -0.903289 0.464251 0.470246 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 4.2857 9.3976 9.4105 9.3899 8.8217 0.4736 0.4737 0.5303 0.5309 8.9059 0.5248 8.9077 0.5228 0.5246 0.5252 8.8742 0.5293 8.9169 0.5281 8.9118 0.5320 0.5327 8.9048 0.5394 0.5369 8.9033 0.5357 0.5298 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 0.7143 -0.3976 -0.4105 -0.3899 -0.8217 0.5264 0.5263 0.4697 0.4691 -0.9059 0.4752 -0.9077 0.4772 0.4754 0.4748 -0.8742 0.4707 -0.9169 0.4719 -0.9118 0.4680 0.4673 -0.9048 0.4606 0.4631 -0.9033 0.4643 0.4702 3.6513 1.0025 0.9965 1.0111 1.8078 0.7436 0.7437 0.7710 0.7877 1.6650 0.8021 1.6628 0.7996 0.7598 0.7601 1.6747 0.7658 1.6771 0.8064 1.6420 0.7682 0.8061 1.6460 0.8109 0.7701 1.6526 0.7690 0.7996 3.6513 1.0025 0.9965 1.0111 1.8078 0.7436 0.7437 0.7710 0.7877 1.6650 0.8021 1.6628 0.7996 0.7598 0.7601 1.6747 0.7658 1.6771 0.8064 1.6420 0.7682 0.8061 1.6460 0.8109 0.7701 1.6526 0.7690 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9601 0.8807 0.9835 0.7643 0.4915 0.4956 0.2447 0.2413 0.7542 0.7111 0.6210 0.7577 0.1793 0.6142 0.7588 0.1832 0.7604 0.1369 0.6317 0.1509 0.1252 0.1722 0.7624 0.6536 0.6731 0.7713 0.7694 0.6733 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 23 17 18 17 21 17 27 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011441681 -934.228232864963 -12.71279 12.37981 -0.33298 16.09338 -13.63800 2.45538 -6.85157 6.44331 -0.40826 2.51126 6.38313 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:1.1149,-1.4399,.8465;2.084,-.4547,.9731;.6154,-1.466,-.4655;1.6285,-2.6915,1.1575;.004,-1.1329,1.802;-.1241,-.1356,2.0775;-.9289,-1.5211,1.5496;2.0923,1.2687,-1.5311;-.6196,.0372,-1.0598;-2.262,-2.0072,1.1953;-2.7329,-1.2345,.7838;-.3759,1.2363,2.4889;-.1858,1.8147,1.7014;-2.1532,-2.6445,.4798;.2783,1.4828,3.1522;2.3022,.9635,-2.4198;2.2604,.0042,-2.3459;-1.1502,.8167,-1.2695;-.8863,1.0624,-2.1905;.0924,2.6552,.3051;1.0367,2.5571,.1466;-.3367,2.0321,-.3237;-.1215,1.5368,-3.6422;.7834,1.3687,-3.3056;-.2006,2.4963,-3.6485;-3.4236,.1325,.1023;-3.4224,.7708,.8236;-2.6968,.4287,-.4826; 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 927.5759516611 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 1.947e-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:1.1149,-1.4399,.8465;2.084,-.4547,.9731;.6154,-1.466,-.4655;1.6285,-2.6915,1.1575;.004,-1.1329,1.802;-.1241,-.1356,2.0775;-.9289,-1.5211,1.5496;2.0923,1.2687,-1.5311;-.6196,.0372,-1.0598;-2.262,-2.0072,1.1953;-2.7329,-1.2345,.7838;-.3759,1.2363,2.4889;-.1858,1.8147,1.7014;-2.1532,-2.6445,.4798;.2783,1.4828,3.1522;2.3022,.9635,-2.4198;2.2604,.0042,-2.3459;-1.1502,.8167,-1.2695;-.8863,1.0624,-2.1905;.0924,2.6552,.3051;1.0367,2.5571,.1466;-.3367,2.0321,-.3237;-.1215,1.5368,-3.6422;.7834,1.3687,-3.3056;-.2006,2.4963,-3.6485;-3.4236,.1325,.1023;-3.4224,.7708,.8236;-2.6968,.4287,-.4826; 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 1999 GEPOL Volume 1279.0162 GEPOL Surface-area 971.6124 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30762917 927.57595166 -1861.88358083 -3141.81453839 1279.93095756 -0.08959438 -1862.84570490 928.53807573 2.00621359 56.000104279942 56.000104279942 112.000208559883 -59.254676855286 -5.080813920547 -64.335490775833 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 -681.7874 -681.6464 -681.5320 -531.0498 -530.5599 -530.5437 -530.5390 -530.4124 -530.2802 -530.2548 -530.2252 -192.2500 -35.6967 -34.4234 -34.3242 -31.4047 -30.6890 -30.6517 -30.5152 -30.2831 -30.0628 -30.0195 -29.7839 -17.7011 -17.2781 -16.3908 -16.3373 -16.2591 -16.1029 -16.0817 -15.9761 -15.9445 -15.8166 -15.3065 -15.0302 -13.5609 -13.3207 -13.0401 -12.9575 -12.8064 -12.7429 -12.3981 -12.3770 -12.2002 -12.1307 -11.9479 -11.7896 -11.5307 -11.2522 -10.5053 -10.3621 -10.3449 -10.2654 -10.1668 -10.1235 -10.0124 2.3289 3.5797 4.1433 4.6326 4.9222 5.0650 5.5433 6.6006 7.1310 7.4508 7.5440 7.6121 8.1509 8.6965 8.7949 9.1966 9.4216 9.7412 10.1788 10.7655 11.6832 13.2884 13.8438 15.0137 21.5503 22.3416 22.6185 23.0848 23.2327 23.4102 23.9316 24.2807 24.5596 25.0519 25.2933 25.4155 25.6319 26.1146 26.4184 26.9390 27.3145 27.4286 27.7931 27.9418 28.1173 28.3019 28.8092 29.3544 29.9358 30.3097 30.5241 31.0247 31.4066 31.4738 31.8666 31.9760 32.2660 32.3958 32.6438 32.7424 32.8895 33.1130 33.3895 33.7766 33.9864 34.2387 34.4340 34.8611 35.0515 35.5550 35.8867 36.1221 36.3644 36.9825 37.2214 37.5553 37.7186 38.3619 40.6629 41.2024 43.2346 45.0831 45.5993 45.8598 47.4801 47.5958 47.7169 47.8739 48.0226 48.0631 48.0997 48.1590 48.2755 48.3541 48.4236 48.4899 48.5504 48.6045 48.7176 48.7821 48.9200 48.9845 49.0893 49.1385 49.2924 49.5964 49.7198 50.1232 50.8180 51.3588 51.7996 52.1528 52.9639 53.2191 53.5774 54.0745 54.6823 55.2233 56.3929 60.5581 65.1230 66.1562 67.1462 67.8576 68.1565 68.2459 68.7166 69.3491 69.8138 70.1181 70.4449 72.5809 73.8108 74.1597 74.4142 74.8749 75.3637 75.5507 77.3660 80.7989 82.4719 88.2246 88.7003 89.0190 270.2182 687.6037 688.2694 691.3054 692.2709 694.3593 696.0969 696.5076 699.0813 890.2686 891.0222 899.1971 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 0.713256 -0.397228 -0.410085 -0.389241 -0.821774 0.526476 0.526231 0.469686 0.469295 -0.906015 0.475289 -0.907663 0.477283 0.475371 0.474804 -0.874228 0.470667 -0.917329 0.471942 -0.911834 0.467873 0.467261 -0.904852 0.460629 0.463069 -0.903357 0.464238 0.470236 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 4.2867 9.3972 9.4101 9.3892 8.8218 0.4735 0.4738 0.5303 0.5307 8.9060 0.5247 8.9077 0.5227 0.5246 0.5252 8.8742 0.5293 8.9173 0.5281 8.9118 0.5321 0.5327 8.9049 0.5394 0.5369 8.9034 0.5358 0.5298 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 0.7133 -0.3972 -0.4101 -0.3892 -0.8218 0.5265 0.5262 0.4697 0.4693 -0.9060 0.4753 -0.9077 0.4773 0.4754 0.4748 -0.8742 0.4707 -0.9173 0.4719 -0.9118 0.4679 0.4673 -0.9049 0.4606 0.4631 -0.9034 0.4642 0.4702 3.6525 1.0029 0.9971 1.0119 1.8079 0.7434 0.7439 0.7709 0.7878 1.6648 0.8020 1.6629 0.7996 0.7598 0.7601 1.6747 0.7658 1.6766 0.8064 1.6420 0.7682 0.8061 1.6460 0.8109 0.7701 1.6525 0.7690 0.7997 3.6525 1.0029 0.9971 1.0119 1.8079 0.7434 0.7439 0.7709 0.7878 1.6648 0.8020 1.6629 0.7996 0.7598 0.7601 1.6747 0.7658 1.6766 0.8064 1.6420 0.7682 0.8061 1.6460 0.8109 0.7701 1.6525 0.7690 0.7997 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9606 0.8803 0.9843 0.7641 0.4913 0.4959 0.2449 0.2410 0.7543 0.7101 0.6210 0.7577 0.1792 0.6142 0.7588 0.1832 0.7604 0.1369 0.6319 0.1511 0.1254 0.1721 0.7626 0.6534 0.6731 0.7713 0.7694 0.6732 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 23 17 18 17 21 17 27 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011443522 -934.228234907541 -12.68340 12.36305 -0.32036 16.03520 -13.59268 2.44252 -6.86157 6.45422 -0.40736 2.49689 6.34659 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:1.1149,-1.4399,.8465;2.084,-.4547,.9731;.6154,-1.466,-.4655;1.6285,-2.6915,1.1575;.004,-1.1329,1.802;-.1241,-.1356,2.0775;-.9289,-1.5211,1.5496;2.0923,1.2687,-1.5311;-.6196,.0372,-1.0598;-2.262,-2.0072,1.1953;-2.7329,-1.2345,.7838;-.3759,1.2363,2.4889;-.1858,1.8147,1.7014;-2.1532,-2.6445,.4798;.2783,1.4828,3.1522;2.3022,.9635,-2.4198;2.2604,.0042,-2.3459;-1.1502,.8167,-1.2695;-.8863,1.0624,-2.1905;.0924,2.6552,.3051;1.0367,2.5571,.1466;-.3367,2.0321,-.3237;-.1215,1.5368,-3.6422;.7834,1.3687,-3.3056;-.2006,2.4963,-3.6485;-3.4236,.1325,.1023;-3.4224,.7708,.8236;-2.6968,.4287,-.4826; 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 927.5759516611 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 1.947e-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 0.024 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:1.1149,-1.4399,.8465;2.084,-.4547,.9731;.6154,-1.466,-.4655;1.6285,-2.6915,1.1575;.004,-1.1329,1.802;-.1241,-.1356,2.0775;-.9289,-1.5211,1.5496;2.0923,1.2687,-1.5311;-.6196,.0372,-1.0598;-2.262,-2.0072,1.1953;-2.7329,-1.2345,.7838;-.3759,1.2363,2.4889;-.1858,1.8147,1.7014;-2.1532,-2.6445,.4798;.2783,1.4828,3.1522;2.3022,.9635,-2.4198;2.2604,.0042,-2.3459;-1.1502,.8167,-1.2695;-.8863,1.0624,-2.1905;.0924,2.6552,.3051;1.0367,2.5571,.1466;-.3367,2.0321,-.3237;-.1215,1.5368,-3.6422;.7834,1.3687,-3.3056;-.2006,2.4963,-3.6485;-3.4236,.1325,.1023;-3.4224,.7708,.8236;-2.6968,.4287,-.4826; 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 1999 GEPOL Volume 1279.0162 GEPOL Surface-area 971.6124 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30759580 927.57595166 -1861.88354746 -3141.81242277 1279.92887530 -0.08959537 -1862.84343212 928.53583632 2.00621598 56.000104279652 56.000104279652 112.000208559305 -59.254616083288 -5.080811972138 -64.335428055425 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 -681.7842 -681.6460 -681.5303 -531.0491 -530.5583 -530.5424 -530.5354 -530.4090 -530.2779 -530.2555 -530.2246 -192.2483 -35.6959 -34.4226 -34.3236 -31.4042 -30.6880 -30.6509 -30.5139 -30.2822 -30.0619 -30.0190 -29.7830 -17.7005 -17.2777 -16.3900 -16.3369 -16.2584 -16.1016 -16.0809 -15.9758 -15.9442 -15.8156 -15.3060 -15.0297 -13.5603 -13.3198 -13.0394 -12.9571 -12.8059 -12.7422 -12.3976 -12.3764 -12.1997 -12.1301 -11.9474 -11.7888 -11.5302 -11.2517 -10.5048 -10.3610 -10.3441 -10.2641 -10.1659 -10.1234 -10.0118 2.3294 3.5803 4.1436 4.6329 4.9226 5.0655 5.5439 6.6008 7.1313 7.4512 7.5444 7.6126 8.1514 8.6969 8.7954 9.1971 9.4221 9.7418 10.1792 10.7661 11.6839 13.2891 13.8445 15.0145 21.5506 22.3418 22.6188 23.0853 23.2332 23.4107 23.9319 24.2812 24.5599 25.0525 25.2938 25.4160 25.6326 26.1151 26.4189 26.9395 27.3149 27.4290 27.7936 27.9422 28.1177 28.3025 28.8099 29.3547 29.9362 30.3103 30.5248 31.0255 31.4071 31.4743 31.8670 31.9767 32.2665 32.3961 32.6444 32.7427 32.8898 33.1135 33.3899 33.7771 33.9869 34.2390 34.4344 34.8613 35.0518 35.5554 35.8872 36.1225 36.3647 36.9829 37.2217 37.5555 37.7191 38.3623 40.6632 41.2028 43.2352 45.0837 45.5996 45.8603 47.4811 47.5964 47.7176 47.8746 48.0231 48.0638 48.1001 48.1598 48.2764 48.3548 48.4246 48.4903 48.5508 48.6053 48.7180 48.7826 48.9207 48.9849 49.0897 49.1391 49.2929 49.5971 49.7204 50.1237 50.8183 51.3594 51.8002 52.1533 52.9645 53.2196 53.5779 54.0752 54.6828 55.2238 56.3932 60.5587 65.1241 66.1570 67.1469 67.8584 68.1570 68.2463 68.7173 69.3499 69.8143 70.1188 70.4455 72.5820 73.8113 74.1600 74.4148 74.8755 75.3646 75.5510 77.3665 80.7995 82.4724 88.2253 88.7010 89.0198 270.2196 687.6058 688.2709 691.3066 692.2727 694.3604 696.0987 696.5087 699.0822 890.2704 891.0234 899.1986 -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 0.713266 -0.397237 -0.410069 -0.389229 -0.821787 0.526483 0.526220 0.469666 0.469294 -0.906004 0.475276 -0.907639 0.477278 0.475366 0.474800 -0.874183 0.470651 -0.917281 0.471918 -0.911853 0.467882 0.467241 -0.904853 0.460623 0.463065 -0.903338 0.464227 0.470217 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 4.2867 9.3972 9.4101 9.3892 8.8218 0.4735 0.4738 0.5303 0.5307 8.9060 0.5247 8.9076 0.5227 0.5246 0.5252 8.8742 0.5293 8.9173 0.5281 8.9119 0.5321 0.5328 8.9049 0.5394 0.5369 8.9033 0.5358 0.5298 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 0.7133 -0.3972 -0.4101 -0.3892 -0.8218 0.5265 0.5262 0.4697 0.4693 -0.9060 0.4753 -0.9076 0.4773 0.4754 0.4748 -0.8742 0.4707 -0.9173 0.4719 -0.9119 0.4679 0.4672 -0.9049 0.4606 0.4631 -0.9033 0.4642 0.4702 3.6525 1.0029 0.9972 1.0119 1.8079 0.7434 0.7439 0.7710 0.7878 1.6648 0.8021 1.6630 0.7996 0.7599 0.7601 1.6747 0.7658 1.6767 0.8065 1.6420 0.7682 0.8061 1.6460 0.8109 0.7701 1.6525 0.7690 0.7997 3.6525 1.0029 0.9972 1.0119 1.8079 0.7434 0.7439 0.7710 0.7878 1.6648 0.8021 1.6630 0.7996 0.7599 0.7601 1.6747 0.7658 1.6767 0.8065 1.6420 0.7682 0.8061 1.6460 0.8109 0.7701 1.6525 0.7690 0.7997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9606 0.8803 0.9844 0.7641 0.4913 0.4960 0.2449 0.2410 0.7543 0.7101 0.6210 0.7577 0.1792 0.6142 0.7588 0.1832 0.7604 0.1369 0.6319 0.1512 0.1254 0.1721 0.7626 0.6534 0.6731 0.7713 0.7694 0.6732 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 23 17 18 17 21 17 27 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011443522 -934.228201538521 -12.68340 12.36323 -0.32018 16.03520 -13.59273 2.44247 -6.86157 6.45426 -0.40731 2.49681 6.34638