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:1,2,3,4,10,5,7;16;18;12;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3HH2HHO3HOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;s7;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6726,-1.5726,.7062;1.0121,-2.7526,1.3533;1.5715,-1.3488,-.3448;-.6277,-1.6435,.2069;.7135,-.4582,1.6932;1.6087,-.2832,2.127;.2365,.5022,1.4439;-3.1204,1.8104,-2.4643;-2.9175,1.1989,-.1149;-.3577,1.6651,1.2268;-.1203,1.9905,.3273;2.9758,.0403,2.837;3.2303,-.7385,3.3453;-1.333,1.4777,1.1686;3.6484,.1094,2.1497;-2.5102,1.4302,-1.8243;-2.2071,.5674,-2.2045;-2.9371,1.0809,.8579;-2.9512,.1261,.9828;-.0106,2.4,-1.377;-.9431,2.19,-1.6098;.1111,3.3307,-1.5921;1.0662,.2917,-2.8633;1.4583,-.2462,-2.1666;.7913,1.1056,-2.3998;-1.4409,-.8559,-2.722;-.5384,-.4941,-2.8622;-1.3623,-1.3464,-1.8965; 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 929.2055637316 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 1.856e-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:1,2,3,4,10,5,7;16;18;12;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3HH2HHO3HOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;s7;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6726,-1.5726,.7062;1.0121,-2.7526,1.3533;1.5715,-1.3488,-.3448;-.6277,-1.6435,.2069;.7135,-.4582,1.6932;1.6087,-.2832,2.127;.2365,.5022,1.4439;-3.1204,1.8104,-2.4643;-2.9175,1.1989,-.1149;-.3577,1.6651,1.2268;-.1203,1.9905,.3273;2.9758,.0403,2.837;3.2303,-.7385,3.3453;-1.333,1.4777,1.1686;3.6484,.1094,2.1497;-2.5102,1.4302,-1.8243;-2.2071,.5674,-2.2045;-2.9371,1.0809,.8579;-2.9512,.1261,.9828;-.0106,2.4,-1.377;-.9431,2.19,-1.6098;.1111,3.3307,-1.5921;1.0662,.2917,-2.8633;1.4583,-.2462,-2.1666;.7913,1.1056,-2.3998;-1.4409,-.8559,-2.722;-.5384,-.4941,-2.8622;-1.3623,-1.3464,-1.8965; 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 1983 GEPOL Volume 1265.2646 GEPOL Surface-area 934.4840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31450575 929.20556373 -1863.52006949 -3146.76238852 1283.24231903 -0.07975452 -1862.83035852 928.51585276 2.00624508 56.000056462953 56.000056462953 112.000112925905 -59.251914287217 -5.083329135202 -64.335243422419 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 -681.6908 -681.6671 -681.5115 -530.9217 -530.9063 -530.5364 -530.5337 -530.4469 -530.2555 -530.1622 -530.1134 -192.1986 -35.6596 -34.3765 -34.2909 -31.3608 -30.8619 -30.6736 -30.3482 -30.3371 -30.1375 -29.9408 -29.7180 -17.6933 -17.2576 -16.5485 -16.4363 -16.2549 -16.1472 -16.0480 -16.0235 -15.8602 -15.7634 -15.2582 -15.0089 -13.6166 -13.2941 -13.0472 -12.9452 -12.8525 -12.7037 -12.4618 -12.2937 -12.2308 -12.0689 -11.9864 -11.6512 -11.4999 -11.2150 -10.6578 -10.4307 -10.3098 -10.2816 -10.1153 -10.0857 -9.9540 2.8325 3.6021 4.2557 4.5008 4.8508 5.6448 6.0540 6.2687 6.7374 7.4352 7.4884 7.9712 8.4553 8.5674 8.8785 8.9966 9.3229 9.6203 10.1621 10.5882 11.7658 12.9019 13.9563 14.8948 21.8076 22.0887 22.6496 22.9250 23.1485 23.3388 23.8167 24.0734 24.6986 24.8408 25.3495 25.8112 26.0728 26.2691 26.5010 26.6206 27.1327 27.4619 27.8168 28.1656 28.5722 29.0106 29.5137 29.7830 30.1638 30.3281 30.8942 31.1410 31.3575 31.4161 31.6429 31.7204 31.9777 32.0900 32.1410 32.5148 32.6765 32.9340 33.3350 33.7488 34.0428 34.4619 34.8232 34.9462 35.0969 35.5125 35.9981 36.4180 36.6168 37.4986 37.7731 38.5975 39.2836 40.8257 41.0416 41.7228 42.2428 45.1278 46.0699 46.4890 47.1158 47.3310 47.6680 47.8999 47.9298 47.9959 48.0633 48.1811 48.1906 48.2348 48.3282 48.4265 48.4570 48.5389 48.6567 48.7002 48.7498 48.8721 49.0508 49.1126 49.4132 49.5943 49.9443 50.3325 51.3535 52.1150 52.2620 52.6954 53.0182 53.0948 53.5028 54.1751 54.9771 55.2435 56.5964 60.9315 64.9803 66.3963 67.1300 67.3343 68.0964 68.8231 69.1919 69.5620 69.7913 69.9906 71.0514 72.2721 73.1787 73.7902 74.1537 74.5344 74.9017 75.7891 76.4007 81.5494 82.5394 87.6977 88.9716 89.1235 270.4684 686.5844 689.1304 691.5948 693.0299 693.9168 695.4173 696.5218 698.9567 890.2887 891.0635 898.9001 -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 0.701831 -0.393398 -0.402607 -0.401158 -0.818957 0.523458 0.536039 0.474348 0.468551 -0.936355 0.476970 -0.859048 0.483399 0.473487 0.483398 -0.896492 0.473471 -0.904932 0.462905 -0.889158 0.475576 0.475433 -0.916832 0.454888 0.458410 -0.915552 0.455354 0.456973 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 4.2982 9.3934 9.4026 9.4012 8.8190 0.4765 0.4640 0.5257 0.5314 8.9364 0.5230 8.8590 0.5166 0.5265 0.5166 8.8965 0.5265 8.9049 0.5371 8.8892 0.5244 0.5246 8.9168 0.5451 0.5416 8.9156 0.5446 0.5430 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 0.7018 -0.3934 -0.4026 -0.4012 -0.8190 0.5235 0.5360 0.4743 0.4686 -0.9364 0.4770 -0.8590 0.4834 0.4735 0.4834 -0.8965 0.4735 -0.9049 0.4629 -0.8892 0.4756 0.4754 -0.9168 0.4549 0.4584 -0.9156 0.4554 0.4570 3.6653 1.0032 1.0052 0.9992 1.8099 0.7471 0.7224 0.7607 0.8023 1.6383 0.7980 1.7185 0.7511 0.8050 0.7512 1.6966 0.8003 1.6501 0.7722 1.7079 0.7935 0.7598 1.6282 0.7979 0.8113 1.6319 0.8200 0.7918 3.6653 1.0032 1.0052 0.9992 1.8099 0.7471 0.7224 0.7607 0.8023 1.6383 0.7980 1.7185 0.7511 0.8050 0.7512 1.6966 0.8003 1.6501 0.7722 1.7079 0.7935 0.7598 1.6282 0.7979 0.8113 1.6319 0.8200 0.7918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9736 0.9166 0.9187 0.7859 0.5488 0.4193 0.1901 0.2979 0.7584 0.1314 0.6691 0.6489 0.6226 0.1471 0.7514 0.7513 0.1811 0.6234 0.1441 0.1746 0.7684 0.6433 0.7578 0.1226 0.7448 0.6892 0.1549 0.6664 0.7504 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 19 11 12 11 14 13 17 15 16 15 20 16 25 17 18 19 20 19 21 19 24 22 23 22 24 22 26 25 26 25 27 -0.011228167 -934.229858047793 -6.49237 6.91626 0.42390 18.57774 -15.84175 2.73600 -6.56374 6.49540 -0.06834 2.76948 7.03946 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:1,2,3,4,10,5,7;16;18;12;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3HH2HHO3HOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;s7;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6731,-1.5728,.7056;1.0135,-2.753,1.3519;1.5711,-1.3482,-.346;-.6276,-1.6444,.2072;.7138,-.4586,1.6927;1.6092,-.2826,2.1258;.2359,.5015,1.4439;-3.1202,1.811,-2.464;-2.9184,1.2025,-.1144;-.3575,1.6649,1.2269;-.121,1.9896,.327;2.975,.041,2.8367;3.2295,-.7359,3.3479;-1.3324,1.475,1.1693;3.6493,.1095,2.1511;-2.5098,1.4307,-1.8242;-2.2083,.567,-2.2036;-2.9368,1.0804,.858;-2.949,.1252,.9789;-.0103,2.3997,-1.3772;-.9431,2.1911,-1.6097;.1127,3.3304,-1.5916;1.0663,.291,-2.8634;1.4572,-.2471,-2.1663;.7901,1.1046,-2.4001;-1.4413,-.8557,-2.7215;-.5388,-.4937,-2.8614;-1.3632,-1.3459,-1.8959; 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 929.2455881885 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 1.855e-02 Time for diagonalization 0.014 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 0.038 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:1,2,3,4,10,5,7;16;18;12;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3HH2HHO3HOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;s7;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6731,-1.5728,.7056;1.0135,-2.753,1.3519;1.5711,-1.3482,-.346;-.6276,-1.6444,.2072;.7138,-.4586,1.6927;1.6092,-.2826,2.1258;.2359,.5015,1.4439;-3.1202,1.811,-2.464;-2.9184,1.2025,-.1144;-.3575,1.6649,1.2269;-.121,1.9896,.327;2.975,.041,2.8367;3.2295,-.7359,3.3479;-1.3324,1.475,1.1693;3.6493,.1095,2.1511;-2.5098,1.4307,-1.8242;-2.2083,.567,-2.2036;-2.9368,1.0804,.858;-2.949,.1252,.9789;-.0103,2.3997,-1.3772;-.9431,2.1911,-1.6097;.1127,3.3304,-1.5916;1.0663,.291,-2.8634;1.4572,-.2471,-2.1663;.7901,1.1046,-2.4001;-1.4413,-.8557,-2.7215;-.5388,-.4937,-2.8614;-1.3632,-1.3459,-1.8959; 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 1983 GEPOL Volume 1265.2384 GEPOL Surface-area 934.4002 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31453517 929.24558819 -1863.56012336 -3146.84013693 1283.28001357 -0.07979404 -1862.83126886 928.51673369 2.00624415 56.000057092381 56.000057092381 112.000114184763 -59.251943516727 -5.083346221746 -64.335289738473 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 -681.6980 -681.6637 -681.5110 -530.9202 -530.9105 -530.5376 -530.5325 -530.4459 -530.2570 -530.1621 -530.1135 -192.1985 -35.6603 -34.3778 -34.2903 -31.3617 -30.8632 -30.6741 -30.3485 -30.3373 -30.1374 -29.9408 -29.7177 -17.6940 -17.2575 -16.5482 -16.4388 -16.2541 -16.1484 -16.0488 -16.0237 -15.8602 -15.7643 -15.2583 -15.0093 -13.6171 -13.2947 -13.0482 -12.9466 -12.8534 -12.7038 -12.4613 -12.2946 -12.2306 -12.0688 -11.9868 -11.6513 -11.4999 -11.2151 -10.6597 -10.4307 -10.3093 -10.2813 -10.1162 -10.0848 -9.9547 2.8320 3.6027 4.2558 4.5013 4.8519 5.6464 6.0545 6.2702 6.7373 7.4358 7.4876 7.9703 8.4565 8.5675 8.8781 8.9976 9.3238 9.6182 10.1661 10.5883 11.7669 12.9026 13.9559 14.8953 21.8057 22.0916 22.6454 22.9220 23.1465 23.3407 23.8168 24.0740 24.6969 24.8394 25.3526 25.8127 26.0732 26.2651 26.5022 26.6186 27.1323 27.4628 27.8165 28.1675 28.5700 29.0128 29.5107 29.7816 30.1640 30.3288 30.8971 31.1420 31.3539 31.4169 31.6446 31.7218 31.9753 32.0887 32.1379 32.5146 32.6786 32.9304 33.3353 33.7476 34.0429 34.4638 34.8253 34.9476 35.0973 35.5225 36.0066 36.4177 36.6202 37.4997 37.7751 38.6061 39.2861 40.8258 41.0417 41.7290 42.2478 45.1256 46.0724 46.4926 47.1159 47.3300 47.6686 47.8994 47.9311 47.9961 48.0628 48.1814 48.1906 48.2341 48.3266 48.4258 48.4569 48.5382 48.6565 48.7000 48.7493 48.8715 49.0533 49.1150 49.4146 49.5955 49.9419 50.3317 51.3503 52.1180 52.2606 52.6936 53.0171 53.0926 53.5048 54.1758 54.9786 55.2427 56.5979 60.9345 64.9849 66.3921 67.1311 67.3387 68.0818 68.8236 69.1850 69.5662 69.7905 69.9896 71.0504 72.2727 73.1722 73.7940 74.1551 74.5321 74.9103 75.7941 76.4139 81.5557 82.5408 87.6963 88.9735 89.1254 270.4698 686.5857 689.1286 691.5938 693.0273 693.9177 695.4220 696.5262 698.9630 890.2880 891.0632 898.8987 -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 0.701839 -0.393387 -0.402568 -0.401174 -0.818977 0.523511 0.536015 0.474333 0.468507 -0.936343 0.476946 -0.859062 0.483394 0.473493 0.483437 -0.896475 0.473445 -0.904892 0.462919 -0.889155 0.475616 0.475436 -0.916900 0.454877 0.458402 -0.915539 0.455329 0.456971 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 4.2982 9.3934 9.4026 9.4012 8.8190 0.4765 0.4640 0.5257 0.5315 8.9363 0.5231 8.8591 0.5166 0.5265 0.5166 8.8965 0.5266 8.9049 0.5371 8.8892 0.5244 0.5246 8.9169 0.5451 0.5416 8.9155 0.5447 0.5430 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 0.7018 -0.3934 -0.4026 -0.4012 -0.8190 0.5235 0.5360 0.4743 0.4685 -0.9363 0.4769 -0.8591 0.4834 0.4735 0.4834 -0.8965 0.4734 -0.9049 0.4629 -0.8892 0.4756 0.4754 -0.9169 0.4549 0.4584 -0.9155 0.4553 0.4570 3.6653 1.0032 1.0053 0.9991 1.8099 0.7470 0.7225 0.7607 0.8023 1.6384 0.7981 1.7185 0.7511 0.8050 0.7512 1.6967 0.8003 1.6501 0.7722 1.7079 0.7934 0.7598 1.6282 0.7979 0.8113 1.6319 0.8200 0.7917 3.6653 1.0032 1.0053 0.9991 1.8099 0.7470 0.7225 0.7607 0.8023 1.6384 0.7981 1.7185 0.7511 0.8050 0.7512 1.6967 0.8003 1.6501 0.7722 1.7079 0.7934 0.7598 1.6282 0.7979 0.8113 1.6319 0.8200 0.7917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9736 0.9165 0.9186 0.7860 0.5488 0.4193 0.1901 0.2980 0.7584 0.1314 0.6692 0.6489 0.6226 0.1472 0.7514 0.7512 0.1811 0.6234 0.1441 0.1746 0.7684 0.6433 0.7578 0.1226 0.7447 0.6891 0.1549 0.6664 0.7504 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 19 11 12 11 14 13 17 15 16 15 20 16 25 17 18 19 20 19 21 19 24 22 23 22 24 22 26 25 26 25 27 -0.011229732 -934.229869798812 -6.49701 6.91908 0.42207 18.58150 -15.84254 2.73896 -6.55578 6.49175 -0.06402 2.77202 7.04593 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:1,2,3,4,10,5,7;16;18;12;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3HH2HHO3HOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;s7;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6731,-1.5728,.7056;1.0135,-2.753,1.3519;1.5711,-1.3482,-.346;-.6276,-1.6444,.2072;.7138,-.4586,1.6927;1.6092,-.2826,2.1258;.2359,.5015,1.4439;-3.1202,1.811,-2.464;-2.9184,1.2025,-.1144;-.3575,1.6649,1.2269;-.121,1.9896,.327;2.975,.041,2.8367;3.2295,-.7359,3.3479;-1.3324,1.475,1.1693;3.6493,.1095,2.1511;-2.5098,1.4307,-1.8242;-2.2083,.567,-2.2036;-2.9368,1.0804,.858;-2.949,.1252,.9789;-.0103,2.3997,-1.3772;-.9431,2.1911,-1.6097;.1127,3.3304,-1.5916;1.0663,.291,-2.8634;1.4572,-.2471,-2.1663;.7901,1.1046,-2.4001;-1.4413,-.8557,-2.7215;-.5388,-.4937,-2.8614;-1.3632,-1.3459,-1.8959; 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 929.2455881885 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 1.855e-02 Time for diagonalization 0.014 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 0.026 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:1,2,3,4,10,5,7;16;18;12;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3HH2HHO3HOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;s7;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6731,-1.5728,.7056;1.0135,-2.753,1.3519;1.5711,-1.3482,-.346;-.6276,-1.6444,.2072;.7138,-.4586,1.6927;1.6092,-.2826,2.1258;.2359,.5015,1.4439;-3.1202,1.811,-2.464;-2.9184,1.2025,-.1144;-.3575,1.6649,1.2269;-.121,1.9896,.327;2.975,.041,2.8367;3.2295,-.7359,3.3479;-1.3324,1.475,1.1693;3.6493,.1095,2.1511;-2.5098,1.4307,-1.8242;-2.2083,.567,-2.2036;-2.9368,1.0804,.858;-2.949,.1252,.9789;-.0103,2.3997,-1.3772;-.9431,2.1911,-1.6097;.1127,3.3304,-1.5916;1.0663,.291,-2.8634;1.4572,-.2471,-2.1663;.7901,1.1046,-2.4001;-1.4413,-.8557,-2.7215;-.5388,-.4937,-2.8614;-1.3632,-1.3459,-1.8959; 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 1983 GEPOL Volume 1265.2384 GEPOL Surface-area 934.4002 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31451938 929.24558819 -1863.56010756 -3146.83995900 1283.27985144 -0.07979363 -1862.83088388 928.51636450 2.00624454 56.000057084844 56.000057084844 112.000114169689 -59.251980210425 -5.083347959856 -64.335328170281 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 -681.6921 -681.6658 -681.5114 -530.9207 -530.9057 -530.5365 -530.5349 -530.4467 -530.2552 -530.1629 -530.1138 -192.1987 -35.6599 -34.3767 -34.2907 -31.3617 -30.8625 -30.6737 -30.3484 -30.3371 -30.1375 -29.9409 -29.7178 -17.6939 -17.2575 -16.5481 -16.4375 -16.2546 -16.1484 -16.0489 -16.0234 -15.8603 -15.7642 -15.2582 -15.0088 -13.6170 -13.2946 -13.0479 -12.9458 -12.8533 -12.7033 -12.4609 -12.2947 -12.2305 -12.0683 -11.9860 -11.6513 -11.4996 -11.2152 -10.6587 -10.4308 -10.3095 -10.2812 -10.1157 -10.0849 -9.9548 2.8321 3.6030 4.2558 4.5014 4.8519 5.6465 6.0550 6.2703 6.7373 7.4359 7.4876 7.9704 8.4565 8.5676 8.8781 8.9977 9.3237 9.6182 10.1660 10.5884 11.7668 12.9027 13.9560 14.8954 21.8058 22.0918 22.6454 22.9221 23.1465 23.3409 23.8169 24.0741 24.6968 24.8394 25.3528 25.8129 26.0735 26.2651 26.5023 26.6188 27.1324 27.4631 27.8167 28.1675 28.5701 29.0128 29.5108 29.7817 30.1642 30.3289 30.8971 31.1422 31.3542 31.4172 31.6449 31.7225 31.9757 32.0889 32.1381 32.5146 32.6787 32.9305 33.3354 33.7476 34.0428 34.4639 34.8253 34.9476 35.0977 35.5228 36.0071 36.4178 36.6204 37.4996 37.7753 38.6060 39.2861 40.8259 41.0419 41.7290 42.2480 45.1257 46.0724 46.4928 47.1161 47.3306 47.6687 47.8997 47.9313 47.9965 48.0630 48.1814 48.1906 48.2342 48.3266 48.4259 48.4568 48.5382 48.6567 48.7004 48.7493 48.8717 49.0535 49.1153 49.4146 49.5955 49.9418 50.3316 51.3504 52.1181 52.2607 52.6940 53.0173 53.0927 53.5047 54.1759 54.9788 55.2429 56.5980 60.9345 64.9859 66.3924 67.1311 67.3386 68.0821 68.8235 69.1852 69.5661 69.7904 69.9896 71.0502 72.2738 73.1722 73.7941 74.1555 74.5322 74.9102 75.7938 76.4139 81.5557 82.5408 87.6963 88.9734 89.1259 270.4697 686.5858 689.1316 691.5946 693.0278 693.9176 695.4214 696.5260 698.9621 890.2888 891.0644 898.8997 -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 0.701825 -0.393385 -0.402581 -0.401147 -0.818989 0.523529 0.536016 0.474330 0.468535 -0.936351 0.476930 -0.859049 0.483399 0.473495 0.483424 -0.896478 0.473443 -0.904872 0.462889 -0.889135 0.475620 0.475443 -0.916919 0.454894 0.458396 -0.915544 0.455311 0.456973 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 4.2982 9.3934 9.4026 9.4011 8.8190 0.4765 0.4640 0.5257 0.5315 8.9364 0.5231 8.8590 0.5166 0.5265 0.5166 8.8965 0.5266 8.9049 0.5371 8.8891 0.5244 0.5246 8.9169 0.5451 0.5416 8.9155 0.5447 0.5430 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 0.7018 -0.3934 -0.4026 -0.4011 -0.8190 0.5235 0.5360 0.4743 0.4685 -0.9364 0.4769 -0.8590 0.4834 0.4735 0.4834 -0.8965 0.4734 -0.9049 0.4629 -0.8891 0.4756 0.4754 -0.9169 0.4549 0.4584 -0.9155 0.4553 0.4570 3.6653 1.0032 1.0052 0.9992 1.8099 0.7470 0.7225 0.7607 0.8023 1.6383 0.7981 1.7185 0.7511 0.8050 0.7512 1.6967 0.8003 1.6502 0.7722 1.7079 0.7934 0.7598 1.6282 0.7979 0.8113 1.6319 0.8200 0.7917 3.6653 1.0032 1.0052 0.9992 1.8099 0.7470 0.7225 0.7607 0.8023 1.6383 0.7981 1.7185 0.7511 0.8050 0.7512 1.6967 0.8003 1.6502 0.7722 1.7079 0.7934 0.7598 1.6282 0.7979 0.8113 1.6319 0.8200 0.7917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9737 0.9164 0.9187 0.7860 0.5487 0.4192 0.1901 0.2980 0.7584 0.1314 0.6692 0.6489 0.6226 0.1472 0.7514 0.7513 0.1811 0.6234 0.1441 0.1746 0.7684 0.6433 0.7578 0.1226 0.7447 0.6891 0.1550 0.6664 0.7504 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 19 11 12 11 14 13 17 15 16 15 20 16 25 17 18 19 20 19 21 19 24 22 23 22 24 22 26 25 26 25 27 -0.011229732 -934.229854002478 -6.49701 6.91919 0.42218 18.58150 -15.84249 2.73900 -6.55578 6.49175 -0.06403 2.77209 7.04609