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:.5095,-1.778,.2779;.5692,-2.9075,-.5223;-.7463,-1.1711,.1338;.7187,-2.0899,1.6129;1.6042,-.846,-.1449;1.6836,.0024,.4576;1.538,-.4671,-1.122;.6232,-.1875,-2.8048;-.5051,-.0361,2.9296;-2.4455,2.3352,1.9349;-3.2589,1.8892,2.1939;1.7071,1.2928,1.1609;1.0135,1.2141,1.8486;-1.7338,1.8376,2.3848;1.3216,1.8696,.467;1.4149,.2271,-2.3909;1.1202,1.1099,-2.079;-.3244,.907,2.9925;-.0705,1.0524,3.9108;-1.9274,1.5488,-.6118;-2.1523,1.8536,.2985;-1.686,.6208,-.5001;.5354,2.4573,-1.0473;.5257,3.3773,-1.3284;-.4112,2.196,-.9056;-.784,-1.0606,-3.339;-.5765,-1.9599,-3.0632;-1.4567,-.7756,-2.7107; 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 942.5039055536 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 1.954e-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 0.014 sec Total time needed 0.028 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:.5095,-1.778,.2779;.5692,-2.9075,-.5223;-.7463,-1.1711,.1338;.7187,-2.0899,1.6129;1.6042,-.846,-.1449;1.6836,.0024,.4576;1.538,-.4671,-1.122;.6232,-.1875,-2.8048;-.5051,-.0361,2.9296;-2.4455,2.3352,1.9349;-3.2589,1.8892,2.1939;1.7071,1.2928,1.1609;1.0135,1.2141,1.8486;-1.7338,1.8376,2.3848;1.3216,1.8696,.467;1.4149,.2271,-2.3909;1.1202,1.1099,-2.079;-.3244,.907,2.9925;-.0705,1.0524,3.9108;-1.9274,1.5488,-.6118;-2.1523,1.8536,.2985;-1.686,.6208,-.5001;.5354,2.4573,-1.0473;.5257,3.3773,-1.3284;-.4112,2.196,-.9056;-.784,-1.0606,-3.339;-.5765,-1.9599,-3.0632;-1.4567,-.7756,-2.7107; 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 1984 GEPOL Volume 1272.1669 GEPOL Surface-area 947.7073 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31320655 942.50390555 -1876.81711211 -3172.71381708 1295.89670497 -0.08349705 -1862.83857714 928.52537059 2.00623336 55.999990165641 55.999990165641 111.999980331282 -59.252286216388 -5.082719580137 -64.335005796525 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 -681.6842 -681.5944 -681.5810 -531.0454 -530.9865 -530.6155 -530.3619 -530.3215 -530.3117 -530.1903 -530.0973 -192.1964 -35.6781 -34.3633 -34.3318 -31.3845 -30.9514 -30.6432 -30.4479 -30.2565 -30.1683 -29.8787 -29.6825 -17.6487 -17.0173 -16.5548 -16.4382 -16.2499 -16.1561 -16.1138 -16.0367 -15.9796 -15.7314 -15.2648 -14.9694 -13.5334 -13.2693 -13.1713 -12.9397 -12.8302 -12.7126 -12.4725 -12.2607 -12.2258 -12.1148 -11.9186 -11.7097 -11.5153 -11.3711 -10.6548 -10.4058 -10.2395 -10.2235 -10.1617 -10.0329 -9.9923 2.5977 3.3634 4.1922 4.5931 5.1456 5.6665 5.9516 6.5540 6.8354 7.0524 7.6915 7.7132 8.2777 8.6460 9.1021 9.1661 9.2789 9.8042 9.9602 10.7970 11.6161 13.0138 14.0174 15.0342 22.0370 22.1514 22.5799 23.1480 23.3688 23.5601 23.8407 24.3367 24.7147 25.2637 25.3149 25.7890 25.9192 26.0812 26.3930 26.8250 26.9613 27.4083 27.5488 27.9206 28.5605 29.2398 29.4911 29.8867 30.2856 30.4231 30.6984 31.0922 31.2358 31.3001 31.5652 31.8248 31.8689 32.3312 32.6228 32.8925 33.0237 33.2285 33.3722 33.6155 33.9557 34.3286 34.8197 35.1386 35.6042 36.1919 36.3257 36.5140 36.7168 37.1065 37.3814 37.9916 38.0891 39.1533 40.8625 41.8175 42.5066 45.2566 46.2014 46.2989 47.2065 47.5074 47.5891 47.6456 47.6792 47.9438 48.0034 48.1972 48.2457 48.3446 48.3695 48.4513 48.5837 48.6193 48.6720 48.7763 48.8045 48.8518 48.9066 49.0274 49.1355 49.5258 50.1493 50.9967 51.1774 52.0606 52.4630 52.6792 52.9838 53.2453 54.2315 54.6269 54.8991 56.4652 57.4438 60.6948 64.8349 65.0187 67.1820 67.4198 68.1287 68.9939 69.3101 69.5526 69.8723 70.5039 70.7852 72.4779 72.6661 73.9670 74.5748 75.0286 75.2450 75.3036 76.1042 80.1641 82.7719 88.1650 88.9163 89.0655 270.4341 687.2504 688.3019 689.6866 693.5163 694.4620 695.9429 696.1624 699.1039 890.5737 891.6845 899.5255 -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 0.700156 -0.391380 -0.406085 -0.395790 -0.817204 0.518648 0.518348 0.470070 0.486381 -0.906228 0.462232 -0.930607 0.474397 0.466812 0.467831 -0.934181 0.467815 -0.848920 0.487209 -0.928022 0.460483 0.455878 -0.900962 0.470876 0.472074 -0.867230 0.474578 0.472820 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 4.2998 9.3914 9.4061 9.3958 8.8172 0.4814 0.4817 0.5299 0.5136 8.9062 0.5378 8.9306 0.5256 0.5332 0.5322 8.9342 0.5322 8.8489 0.5128 8.9280 0.5395 0.5441 8.9010 0.5291 0.5279 8.8672 0.5254 0.5272 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 0.7002 -0.3914 -0.4061 -0.3958 -0.8172 0.5186 0.5183 0.4701 0.4864 -0.9062 0.4622 -0.9306 0.4744 0.4668 0.4678 -0.9342 0.4678 -0.8489 0.4872 -0.9280 0.4605 0.4559 -0.9010 0.4709 0.4721 -0.8672 0.4746 0.4728 3.6710 1.0084 0.9997 1.0012 1.8151 0.7512 0.7515 0.8043 0.7522 1.6413 0.7710 1.6428 0.7963 0.8012 0.8047 1.6384 0.8051 1.7586 0.7475 1.6171 0.8163 0.7972 1.6885 0.7641 0.8019 1.6915 0.7616 0.7642 3.6710 1.0084 0.9997 1.0012 1.8151 0.7512 0.7515 0.8043 0.7522 1.6413 0.7710 1.6428 0.7963 0.8012 0.8047 1.6384 0.8051 1.7586 0.7475 1.6171 0.8163 0.7972 1.6885 0.7641 0.8019 1.6915 0.7616 0.7642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9707 0.9026 0.9566 0.7698 0.4985 0.4866 0.2494 0.2618 0.6518 0.1515 0.7364 0.7719 0.6796 0.1619 0.6672 0.6680 0.1268 0.1199 0.1339 0.6664 0.1358 0.7465 0.6552 0.7396 0.1784 0.7612 0.6199 0.7563 0.7570 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 12 17 13 17 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011767181 -934.229449564587 -5.11655 3.01213 -2.10441 20.62415 -18.47937 2.14477 -1.55793 3.53299 1.97506 3.59576 9.13969 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:.5099,-1.7793,.2771;.5716,-2.9081,-.525;-.7465,-1.1733,.132;.718,-2.0935,1.6129;1.6043,-.8447,-.1421;1.6844,.0036,.4602;1.5384,-.4666,-1.1197;.6241,-.1898,-2.8045;-.5017,-.0365,2.9315;-2.4477,2.3331,1.9323;-3.2552,1.8795,2.1932;1.71,1.2955,1.1623;1.0177,1.2162,1.8517;-1.7318,1.8431,2.3819;1.3215,1.8707,.4686;1.4153,.2261,-2.3904;1.1177,1.1083,-2.0798;-.3225,.9083,2.9952;-.0716,1.0536,3.9142;-1.9293,1.5512,-.6158;-2.1574,1.8513,.2947;-1.691,.6236,-.5064;.5367,2.456,-1.0464;.5282,3.3761,-1.328;-.4104,2.1964,-.9065;-.7866,-1.06,-3.3386;-.5826,-1.9592,-3.0595;-1.4574,-.7696,-2.7112; 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 942.1319326591 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 1.958e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5099,-1.7793,.2771;.5716,-2.9081,-.525;-.7465,-1.1733,.132;.718,-2.0935,1.6129;1.6043,-.8447,-.1421;1.6844,.0036,.4602;1.5384,-.4666,-1.1197;.6241,-.1898,-2.8045;-.5017,-.0365,2.9315;-2.4477,2.3331,1.9323;-3.2552,1.8795,2.1932;1.71,1.2955,1.1623;1.0177,1.2162,1.8517;-1.7318,1.8431,2.3819;1.3215,1.8707,.4686;1.4153,.2261,-2.3904;1.1177,1.1083,-2.0798;-.3225,.9083,2.9952;-.0716,1.0536,3.9142;-1.9293,1.5512,-.6158;-2.1574,1.8513,.2947;-1.691,.6236,-.5064;.5367,2.456,-1.0464;.5282,3.3761,-1.328;-.4104,2.1964,-.9065;-.7866,-1.06,-3.3386;-.5826,-1.9592,-3.0595;-1.4574,-.7696,-2.7112; 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 1982 GEPOL Volume 1272.5959 GEPOL Surface-area 948.3312 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31308689 942.13193266 -1876.44501955 -3171.96276647 1295.51774692 -0.08357484 -1862.83415820 928.52107131 2.00623789 55.999992894753 55.999992894753 111.999985789506 -59.251894972832 -5.082527177436 -64.334422150268 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 -681.6847 -681.5891 -681.5840 -531.0476 -530.9750 -530.6144 -530.3617 -530.3294 -530.3145 -530.1917 -530.0908 -192.2022 -35.6704 -34.3571 -34.3282 -31.3823 -30.9358 -30.6426 -30.4539 -30.2596 -30.1742 -29.8846 -29.6923 -17.6455 -17.0163 -16.5407 -16.4317 -16.2480 -16.1534 -16.1115 -16.0392 -15.9777 -15.7355 -15.2607 -14.9647 -13.5308 -13.2659 -13.1711 -12.9405 -12.8273 -12.7106 -12.4731 -12.2654 -12.2267 -12.1171 -11.9176 -11.7131 -11.5143 -11.3695 -10.6475 -10.4051 -10.2427 -10.2240 -10.1629 -10.0372 -9.9976 2.5947 3.3589 4.1911 4.5925 5.1461 5.6640 5.9462 6.5498 6.8380 7.0517 7.6903 7.7084 8.2744 8.6375 9.0996 9.1606 9.2730 9.8009 9.9542 10.7912 11.6049 13.0025 14.0070 15.0149 22.0425 22.1505 22.5822 23.1489 23.3618 23.5584 23.8401 24.3277 24.7206 25.2679 25.3152 25.7877 25.9367 26.0770 26.3996 26.8265 26.9706 27.4102 27.5550 27.9163 28.5662 29.2435 29.4914 29.8922 30.2839 30.4214 30.6927 31.0780 31.2358 31.2948 31.5618 31.8258 31.8736 32.3347 32.6174 32.8795 33.0187 33.2309 33.3761 33.6151 33.9504 34.3352 34.8158 35.1338 35.6092 36.1927 36.3243 36.5051 36.7178 37.1068 37.3824 37.9866 38.0853 39.1421 40.8562 41.8114 42.4926 45.2477 46.1870 46.2746 47.2106 47.5062 47.5912 47.6539 47.6804 47.9424 48.0081 48.1957 48.2420 48.3374 48.3659 48.4439 48.5785 48.6133 48.6632 48.7678 48.7949 48.8495 48.8988 49.0181 49.1128 49.5237 50.1458 50.9875 51.1697 52.0528 52.4524 52.6785 52.9835 53.2345 54.2393 54.6211 54.8909 56.4586 57.4283 60.6704 64.8109 65.0195 67.1560 67.3920 68.1280 68.9917 69.2948 69.5436 69.8553 70.4930 70.7673 72.4842 72.6404 73.9868 74.5415 75.0079 75.2419 75.3049 76.0805 80.1371 82.7449 88.1416 88.8901 89.0418 270.4002 687.2498 688.3021 689.6734 693.4975 694.4519 695.9313 696.1515 699.0928 890.5580 891.6655 899.5035 -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 0.701659 -0.391840 -0.406228 -0.396621 -0.817380 0.518577 0.518360 0.469966 0.486261 -0.905997 0.462281 -0.930513 0.474183 0.466595 0.467830 -0.934029 0.467773 -0.848847 0.486960 -0.927685 0.460515 0.455849 -0.900836 0.470946 0.472162 -0.867298 0.474588 0.472765 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 4.2983 9.3918 9.4062 9.3966 8.8174 0.4814 0.4816 0.5300 0.5137 8.9060 0.5377 8.9305 0.5258 0.5334 0.5322 8.9340 0.5322 8.8488 0.5130 8.9277 0.5395 0.5442 8.9008 0.5291 0.5278 8.8673 0.5254 0.5272 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 0.7017 -0.3918 -0.4062 -0.3966 -0.8174 0.5186 0.5184 0.4700 0.4863 -0.9060 0.4623 -0.9305 0.4742 0.4666 0.4678 -0.9340 0.4678 -0.8488 0.4870 -0.9277 0.4605 0.4558 -0.9008 0.4709 0.4722 -0.8673 0.4746 0.4728 3.6691 1.0079 0.9995 1.0002 1.8150 0.7514 0.7514 0.8044 0.7523 1.6416 0.7709 1.6429 0.7965 0.8015 0.8046 1.6386 0.8051 1.7584 0.7477 1.6174 0.8163 0.7970 1.6887 0.7640 0.8018 1.6914 0.7617 0.7643 3.6691 1.0079 0.9995 1.0002 1.8150 0.7514 0.7514 0.8044 0.7523 1.6416 0.7709 1.6429 0.7965 0.8015 0.8046 1.6386 0.8051 1.7584 0.7477 1.6174 0.8163 0.7970 1.6887 0.7640 0.8018 1.6914 0.7617 0.7643 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9701 0.9031 0.9555 0.7693 0.4985 0.4868 0.2495 0.2616 0.6521 0.1513 0.7365 0.7719 0.6804 0.1615 0.6674 0.6680 0.1268 0.1195 0.1339 0.6665 0.1357 0.7467 0.6556 0.7401 0.1780 0.7612 0.6202 0.7563 0.7570 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 12 17 13 17 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011757767 -934.229465488168 -5.12177 3.01473 -2.10704 20.63879 -18.49054 2.14826 -1.54658 3.52231 1.97574 3.59975 9.14983 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:.5099,-1.7793,.2771;.5716,-2.9081,-.525;-.7465,-1.1733,.132;.718,-2.0935,1.6129;1.6043,-.8447,-.1421;1.6844,.0036,.4602;1.5384,-.4666,-1.1197;.6241,-.1898,-2.8045;-.5017,-.0365,2.9315;-2.4477,2.3331,1.9323;-3.2552,1.8795,2.1932;1.71,1.2955,1.1623;1.0177,1.2162,1.8517;-1.7318,1.8431,2.3819;1.3215,1.8707,.4686;1.4153,.2261,-2.3904;1.1177,1.1083,-2.0798;-.3225,.9083,2.9952;-.0716,1.0536,3.9142;-1.9293,1.5512,-.6158;-2.1574,1.8513,.2947;-1.691,.6236,-.5064;.5367,2.456,-1.0464;.5282,3.3761,-1.328;-.4104,2.1964,-.9065;-.7866,-1.06,-3.3386;-.5826,-1.9592,-3.0595;-1.4574,-.7696,-2.7112; 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 942.1319326591 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 1.958e-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:1,2,3,4,5;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:.5099,-1.7793,.2771;.5716,-2.9081,-.525;-.7465,-1.1733,.132;.718,-2.0935,1.6129;1.6043,-.8447,-.1421;1.6844,.0036,.4602;1.5384,-.4666,-1.1197;.6241,-.1898,-2.8045;-.5017,-.0365,2.9315;-2.4477,2.3331,1.9323;-3.2552,1.8795,2.1932;1.71,1.2955,1.1623;1.0177,1.2162,1.8517;-1.7318,1.8431,2.3819;1.3215,1.8707,.4686;1.4153,.2261,-2.3904;1.1177,1.1083,-2.0798;-.3225,.9083,2.9952;-.0716,1.0536,3.9142;-1.9293,1.5512,-.6158;-2.1574,1.8513,.2947;-1.691,.6236,-.5064;.5367,2.456,-1.0464;.5282,3.3761,-1.328;-.4104,2.1964,-.9065;-.7866,-1.06,-3.3386;-.5826,-1.9592,-3.0595;-1.4574,-.7696,-2.7112; 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 1982 GEPOL Volume 1272.5959 GEPOL Surface-area 948.3312 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31309528 942.13193266 -1876.44502794 -3171.96342204 1295.51839410 -0.08357437 -1862.83477429 928.52167901 2.00623724 55.999992890128 55.999992890128 111.999985780256 -59.251909060659 -5.082527557288 -64.334436617947 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 -681.6867 -681.5924 -681.5846 -531.0480 -530.9838 -530.6142 -530.3643 -530.3280 -530.3150 -530.1842 -530.0857 -192.2049 -35.6714 -34.3580 -34.3292 -31.3829 -30.9386 -30.6424 -30.4530 -30.2592 -30.1733 -29.8837 -29.6908 -17.6463 -17.0168 -16.5430 -16.4322 -16.2478 -16.1533 -16.1117 -16.0373 -15.9775 -15.7344 -15.2615 -14.9654 -13.5316 -13.2667 -13.1714 -12.9405 -12.8280 -12.7110 -12.4731 -12.2652 -12.2270 -12.1170 -11.9183 -11.7131 -11.5151 -11.3702 -10.6502 -10.4051 -10.2425 -10.2247 -10.1632 -10.0346 -9.9958 2.5947 3.3586 4.1910 4.5931 5.1466 5.6632 5.9457 6.5497 6.8381 7.0515 7.6902 7.7084 8.2746 8.6371 9.0999 9.1605 9.2729 9.8017 9.9539 10.7907 11.6039 13.0013 14.0059 15.0136 22.0425 22.1501 22.5821 23.1494 23.3619 23.5585 23.8403 24.3277 24.7206 25.2676 25.3147 25.7881 25.9378 26.0772 26.3998 26.8265 26.9714 27.4101 27.5554 27.9163 28.5670 29.2432 29.4911 29.8917 30.2837 30.4210 30.6920 31.0771 31.2356 31.2949 31.5620 31.8256 31.8736 32.3345 32.6172 32.8796 33.0189 33.2307 33.3764 33.6152 33.9502 34.3353 34.8154 35.1335 35.6090 36.1925 36.3242 36.5048 36.7173 37.1064 37.3820 37.9862 38.0848 39.1423 40.8559 41.8110 42.4928 45.2470 46.1863 46.2739 47.2102 47.5056 47.5909 47.6532 47.6794 47.9421 48.0071 48.1955 48.2423 48.3382 48.3662 48.4441 48.5792 48.6139 48.6647 48.7676 48.7945 48.8494 48.9002 49.0181 49.1123 49.5241 50.1461 50.9883 51.1693 52.0523 52.4520 52.6780 52.9838 53.2343 54.2402 54.6208 54.8905 56.4579 57.4277 60.6693 64.8088 65.0196 67.1548 67.3908 68.1294 68.9926 69.2937 69.5436 69.8552 70.4924 70.7670 72.4844 72.6383 73.9889 74.5409 75.0077 75.2423 75.3063 76.0801 80.1365 82.7439 88.1405 88.8889 89.0407 270.3980 687.2472 688.3027 689.6743 693.4980 694.4528 695.9345 696.1502 699.0921 890.5562 891.6641 899.5018 -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 0.701631 -0.391823 -0.406222 -0.396640 -0.817357 0.518585 0.518356 0.469963 0.486278 -0.905880 0.462230 -0.930535 0.474199 0.466586 0.467841 -0.934029 0.467770 -0.848985 0.487013 -0.927607 0.460470 0.455831 -0.900797 0.470939 0.472133 -0.867296 0.474574 0.472776 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 4.2984 9.3918 9.4062 9.3966 8.8174 0.4814 0.4816 0.5300 0.5137 8.9059 0.5378 8.9305 0.5258 0.5334 0.5322 8.9340 0.5322 8.8490 0.5130 8.9276 0.5395 0.5442 8.9008 0.5291 0.5279 8.8673 0.5254 0.5272 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 0.7016 -0.3918 -0.4062 -0.3966 -0.8174 0.5186 0.5184 0.4700 0.4863 -0.9059 0.4622 -0.9305 0.4742 0.4666 0.4678 -0.9340 0.4678 -0.8490 0.4870 -0.9276 0.4605 0.4558 -0.9008 0.4709 0.4721 -0.8673 0.4746 0.4728 3.6692 1.0080 0.9995 1.0002 1.8150 0.7514 0.7514 0.8044 0.7523 1.6418 0.7709 1.6429 0.7965 0.8015 0.8046 1.6386 0.8051 1.7583 0.7476 1.6175 0.8163 0.7970 1.6888 0.7640 0.8018 1.6914 0.7617 0.7643 3.6692 1.0080 0.9995 1.0002 1.8150 0.7514 0.7514 0.8044 0.7523 1.6418 0.7709 1.6429 0.7965 0.8015 0.8046 1.6386 0.8051 1.7583 0.7476 1.6175 0.8163 0.7970 1.6888 0.7640 0.8018 1.6914 0.7617 0.7643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9701 0.9032 0.9555 0.7693 0.4985 0.4868 0.2495 0.2616 0.6521 0.1513 0.7365 0.7720 0.6804 0.1615 0.6675 0.6680 0.1268 0.1194 0.1340 0.6665 0.1357 0.7466 0.6556 0.7402 0.1780 0.7612 0.6203 0.7563 0.7569 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 12 17 13 17 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011757767 -934.229473881143 -5.12177 3.01473 -2.10704 20.63879 -18.49037 2.14842 -1.54658 3.52223 1.97566 3.59980 9.14997