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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8827,-1.1256,.6032;-.4471,-1.0832,-.7481;-2.2909,-1.1949,.59;-.3807,-2.322,1.1621;-.4809,.0311,1.3527;.4626,.0129,1.6172;2.4983,-.1681,2.8493;-.1482,2.092,-1.352;2.7051,-.068,-1.3706;-1.3031,1.5042,-2.5682;-2.091,1.446,-1.9832;2.9768,1.4101,-.4627;2.9224,1.0239,.4252;-.9934,.5939,-2.6271;2.0856,1.8023,-.5904;.3961,2.3251,-.569;.1148,1.6786,.0932;2.2333,-.078,1.9266;2.4623,-.9359,1.4984;2.4818,-.9321,-1.7862;1.5186,-.9509,-1.7712;-2.2351,2.1781,1.5246;-1.6159,1.4193,1.5642;-1.6961,2.8912,1.1577;-3.4289,1.2749,-.8321;-3.0644,1.6655,-.0092;-3.3767,.3266,-.6615;2.7456,-2.3645,.5425;2.6992,-1.9241,-.3357;1.8798,-2.7722,.6481; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1070.6299435600 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.190e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.231 sec Total time needed 0.241 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8827,-1.1256,.6032;-.4471,-1.0832,-.7481;-2.2909,-1.1949,.59;-.3807,-2.322,1.1621;-.4809,.0311,1.3527;.4626,.0129,1.6172;2.4983,-.1681,2.8493;-.1482,2.092,-1.352;2.7051,-.068,-1.3706;-1.3031,1.5042,-2.5682;-2.091,1.446,-1.9832;2.9768,1.4101,-.4627;2.9224,1.0239,.4252;-.9934,.5939,-2.6271;2.0856,1.8023,-.5904;.3961,2.3251,-.569;.1148,1.6786,.0932;2.2333,-.078,1.9266;2.4623,-.9359,1.4984;2.4818,-.9321,-1.7862;1.5186,-.9509,-1.7712;-2.2351,2.1781,1.5246;-1.6159,1.4193,1.5642;-1.6961,2.8912,1.1577;-3.4289,1.2749,-.8321;-3.0644,1.6655,-.0092;-3.3767,.3266,-.6615;2.7456,-2.3645,.5425;2.6992,-1.9241,-.3357;1.8798,-2.7722,.6481; 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 2162 GEPOL Volume 1382.1167 GEPOL Surface-area 1005.0613 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14889432 1070.62994356 -2080.77883788 -3550.61950808 1469.84067020 -0.12358589 -2014.05101090 1003.90211657 2.00622250 61.000090294489 61.000090294489 122.000180588979 -64.214782599265 -5.523278516951 -69.738061116216 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.1648 -681.1570 -681.1242 -530.2358 -530.0738 -530.0636 -530.0525 -530.0158 -529.9588 -529.9257 -529.8312 -529.5043 -191.4497 -35.0733 -33.7863 -33.7284 -30.3972 -30.2935 -30.0820 -29.9960 -29.9439 -29.7712 -29.6047 -29.4345 -29.1608 -16.8329 -16.1065 -15.8920 -15.7859 -15.7364 -15.7257 -15.6984 -15.6562 -15.4661 -15.3500 -14.7201 -14.5717 -13.2012 -12.8474 -12.6953 -12.6668 -12.4910 -12.4362 -12.3432 -12.1994 -12.0542 -11.9800 -11.7917 -11.5177 -11.4135 -11.0634 -10.5860 -10.0271 -9.9894 -9.9877 -9.9413 -9.8914 -9.8391 -9.7864 -9.6990 -9.4878 2.7150 3.7311 4.2164 4.8899 5.0507 5.8698 6.1082 6.3997 7.2838 7.3878 8.0016 8.1940 8.5235 8.6886 8.8981 9.0431 9.1311 9.2626 9.6617 9.8911 10.7033 13.3199 13.4233 14.6164 15.3745 22.3450 22.5194 22.8806 23.8139 23.9350 24.1265 24.4053 24.5393 25.0559 25.2057 25.4672 25.6492 25.9656 26.1706 26.6301 26.6849 27.0017 27.4550 27.6226 27.8379 28.3295 28.3658 28.5771 28.8376 29.2077 29.5510 29.7592 30.2888 30.6131 30.8715 30.9996 31.2499 31.3756 31.5870 32.0904 32.1698 32.6378 33.0105 33.1708 33.3838 33.4786 33.8825 34.1752 34.4198 34.7011 34.8906 35.2081 35.8262 36.3831 36.9546 37.4149 37.8113 37.9919 38.4153 38.8816 39.9656 40.6327 40.8487 41.6817 41.7901 42.9414 45.0841 46.6663 47.0337 47.3192 47.6089 48.1180 48.1701 48.2377 48.3168 48.3956 48.4242 48.4932 48.6677 48.7389 48.8120 48.9019 48.9111 48.9487 48.9888 49.0550 49.1944 49.2246 49.3058 49.3699 49.4305 49.6220 49.6901 49.9662 50.2147 50.7384 51.4839 52.2266 52.3761 52.8889 53.4669 53.8281 53.8639 54.1218 54.6423 55.1899 55.6013 56.6415 58.0095 64.0335 66.4322 66.9277 67.5062 67.7240 68.1212 68.4229 68.9474 69.1706 69.3571 69.9533 70.1045 72.2700 73.6797 73.8004 74.0196 74.4371 74.5947 74.7740 74.9615 75.5284 76.3716 85.0044 87.1975 89.2489 89.5268 271.1039 687.6973 688.5787 691.6047 692.3504 694.1124 694.8793 695.7892 696.2078 696.7369 890.5148 891.3610 898.7221 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.661065 -0.426965 -0.422034 -0.425109 -0.797284 0.477159 0.467359 0.452253 0.452206 -0.915421 0.455816 -0.936430 0.446748 0.453416 0.453065 -0.931710 0.446012 -0.900720 0.464574 -0.924120 0.449205 -0.912984 0.472251 0.453864 -0.916623 0.452313 0.457048 -0.916368 0.454742 0.456674 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3389 9.4270 9.4220 9.4251 8.7973 0.5228 0.5326 0.5477 0.5478 8.9154 0.5442 8.9364 0.5533 0.5466 0.5469 8.9317 0.5540 8.9007 0.5354 8.9241 0.5508 8.9130 0.5277 0.5461 8.9166 0.5477 0.5430 8.9164 0.5453 0.5433 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6611 -0.4270 -0.4220 -0.4251 -0.7973 0.4772 0.4674 0.4523 0.4522 -0.9154 0.4558 -0.9364 0.4467 0.4534 0.4531 -0.9317 0.4460 -0.9007 0.4646 -0.9241 0.4492 -0.9130 0.4723 0.4539 -0.9166 0.4523 0.4570 -0.9164 0.4547 0.4567 3.7195 0.9739 0.9701 0.9689 1.8418 0.7890 0.7669 0.8247 0.8253 1.6262 0.8199 1.6062 0.8166 0.7864 0.8215 1.6102 0.8163 1.6759 0.8090 1.6158 0.8014 1.6322 0.7972 0.7851 1.6279 0.8225 0.7913 1.6286 0.8210 0.7896 3.7195 0.9739 0.9701 0.9689 1.8418 0.7890 0.7669 0.8247 0.8253 1.6262 0.8199 1.6062 0.8166 0.7864 0.8215 1.6102 0.8163 1.6759 0.8090 1.6158 0.8014 1.6322 0.7972 0.7851 1.6279 0.8225 0.7913 1.6286 0.8210 0.7896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8726 0.8950 0.9004 0.9551 0.6441 0.1142 0.1348 0.7647 0.1541 0.6723 0.1646 0.6616 0.6661 0.7690 0.1536 0.7219 0.6740 0.1480 0.7240 0.6405 0.1643 0.7531 0.1596 0.6748 0.7695 0.1474 0.6761 0.7508 0.6631 0.7556 0 1 0 2 0 3 0 4 4 5 4 22 5 17 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013201754 -1010.056417204210 10.02655 -9.29385 0.73270 13.13982 -13.26762 -0.12780 -2.78576 4.03265 1.24690 1.45187 3.69037 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8854,-1.1298,.6027;-.4517,-1.0794,-.7492;-2.2933,-1.2025,.5918;-.3786,-2.3272,1.1553;-.4853,.0245,1.3574;.4587,.0095,1.6168;2.5,-.1634,2.8442;-.1457,2.0923,-1.3514;2.7036,-.0685,-1.3702;-1.3006,1.5025,-2.5668;-2.0872,1.4446,-1.9803;2.9793,1.4119,-.4651;2.9239,1.0265,.4231;-.9906,.593,-2.6251;2.0889,1.8046,-.593;.3981,2.3306,-.5698;.1167,1.6882,.0954;2.2318,-.0759,1.9239;2.4643,-.933,1.4967;2.4782,-.9331,-1.7836;1.5149,-.9497,-1.7672;-2.2358,2.1766,1.5197;-1.612,1.4243,1.5659;-1.6993,2.8919,1.162;-3.4255,1.2743,-.832;-3.061,1.6615,-.0087;-3.3767,.3267,-.6641;2.7436,-2.3671,.5439;2.6979,-1.9265,-.3342;1.8759,-2.7712,.6498; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1070.5377377391 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.193e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.038 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8854,-1.1298,.6027;-.4517,-1.0794,-.7492;-2.2933,-1.2025,.5918;-.3786,-2.3272,1.1553;-.4853,.0245,1.3574;.4587,.0095,1.6168;2.5,-.1634,2.8442;-.1457,2.0923,-1.3514;2.7036,-.0685,-1.3702;-1.3006,1.5025,-2.5668;-2.0872,1.4446,-1.9803;2.9793,1.4119,-.4651;2.9239,1.0265,.4231;-.9906,.593,-2.6251;2.0889,1.8046,-.593;.3981,2.3306,-.5698;.1167,1.6882,.0954;2.2318,-.0759,1.9239;2.4643,-.933,1.4967;2.4782,-.9331,-1.7836;1.5149,-.9497,-1.7672;-2.2358,2.1766,1.5197;-1.612,1.4243,1.5659;-1.6993,2.8919,1.162;-3.4255,1.2743,-.832;-3.061,1.6615,-.0087;-3.3767,.3267,-.6641;2.7436,-2.3671,.5439;2.6979,-1.9265,-.3342;1.8759,-2.7712,.6498; 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 2165 GEPOL Volume 1382.1819 GEPOL Surface-area 1005.3968 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14876194 1070.53773774 -2080.68649968 -3550.42885149 1469.74235181 -0.12369701 -2014.07409748 1003.92533554 2.00619909 61.000090644765 61.000090644765 122.000181289530 -64.217803392262 -5.523379944653 -69.741183336915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.1636 -681.1554 -681.1278 -530.2316 -530.0787 -530.0601 -530.0438 -530.0114 -529.9596 -529.9285 -529.8340 -529.4933 -191.4500 -35.0723 -33.7872 -33.7287 -30.4016 -30.3092 -30.0972 -30.0061 -29.9555 -29.7805 -29.6118 -29.4402 -29.1602 -16.8319 -16.1127 -15.9104 -15.7813 -15.7428 -15.7307 -15.7014 -15.6674 -15.4696 -15.3575 -14.7201 -14.5716 -13.1992 -12.8491 -12.7015 -12.6686 -12.4935 -12.4388 -12.3469 -12.2031 -12.0541 -11.9818 -11.7970 -11.5196 -11.4148 -11.0648 -10.5854 -10.0333 -9.9979 -9.9866 -9.9438 -9.8938 -9.8388 -9.7890 -9.7020 -9.4808 2.7145 3.7396 4.2203 4.8912 5.0613 5.8755 6.1129 6.4043 7.2874 7.3953 8.0027 8.2034 8.5267 8.6857 8.9084 9.0463 9.1373 9.2836 9.6588 9.8918 10.6848 13.3143 13.4207 14.6117 15.3697 22.3495 22.5211 22.8809 23.8154 23.9428 24.1252 24.4053 24.5453 25.0532 25.2085 25.4711 25.6676 25.9624 26.1775 26.6307 26.6946 27.0040 27.4544 27.6266 27.8441 28.3383 28.3725 28.5726 28.8377 29.2113 29.5487 29.7589 30.2923 30.5975 30.8775 31.0010 31.2536 31.3771 31.5926 32.1021 32.1597 32.6380 33.0090 33.1703 33.3952 33.4786 33.8845 34.1708 34.4196 34.7027 34.8749 35.2049 35.8113 36.3773 36.9521 37.4114 37.8104 37.9908 38.4155 38.8895 39.9891 40.6289 40.8538 41.6991 41.7727 42.9547 45.0875 46.6610 47.0301 47.3404 47.6151 48.1120 48.1679 48.2339 48.3088 48.3941 48.4168 48.4908 48.6546 48.7331 48.8070 48.8932 48.9096 48.9442 48.9837 49.0414 49.1924 49.2198 49.3065 49.3598 49.4283 49.6096 49.6816 49.9716 50.2140 50.7460 51.4838 52.2050 52.3757 52.8783 53.4675 53.8330 53.8603 54.0986 54.6460 55.1818 55.6031 56.6465 58.0028 64.0224 66.4339 66.9676 67.5123 67.7494 68.1138 68.4587 68.9660 69.1821 69.3819 69.9498 70.1316 72.2685 73.7417 73.8423 74.0569 74.4283 74.6055 74.8119 74.9496 75.5154 76.4019 84.9994 87.2041 89.2442 89.5208 271.1061 687.7037 688.5921 691.5954 692.3424 694.1182 694.8973 695.7915 696.1922 696.7406 890.5095 891.3598 898.7189 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.660923 -0.427163 -0.421892 -0.425211 -0.797140 0.476896 0.467250 0.452325 0.452131 -0.915648 0.455893 -0.936270 0.446760 0.453359 0.453018 -0.930991 0.445557 -0.900622 0.464369 -0.924109 0.449239 -0.912733 0.472266 0.454209 -0.916962 0.452849 0.457035 -0.916583 0.454709 0.456535 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3391 9.4272 9.4219 9.4252 8.7971 0.5231 0.5327 0.5477 0.5479 8.9156 0.5441 8.9363 0.5532 0.5466 0.5470 8.9310 0.5544 8.9006 0.5356 8.9241 0.5508 8.9127 0.5277 0.5458 8.9170 0.5472 0.5430 8.9166 0.5453 0.5435 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6609 -0.4272 -0.4219 -0.4252 -0.7971 0.4769 0.4673 0.4523 0.4521 -0.9156 0.4559 -0.9363 0.4468 0.4534 0.4530 -0.9310 0.4456 -0.9006 0.4644 -0.9241 0.4492 -0.9127 0.4723 0.4542 -0.9170 0.4528 0.4570 -0.9166 0.4547 0.4565 3.7197 0.9738 0.9702 0.9689 1.8415 0.7892 0.7670 0.8246 0.8254 1.6259 0.8199 1.6064 0.8166 0.7866 0.8215 1.6107 0.8164 1.6758 0.8093 1.6158 0.8015 1.6327 0.7972 0.7846 1.6276 0.8221 0.7911 1.6283 0.8209 0.7900 3.7197 0.9738 0.9702 0.9689 1.8415 0.7892 0.7670 0.8246 0.8254 1.6259 0.8199 1.6064 0.8166 0.7866 0.8215 1.6107 0.8164 1.6758 0.8093 1.6158 0.8015 1.6327 0.7972 0.7846 1.6276 0.8221 0.7911 1.6283 0.8209 0.7900 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8719 0.8957 0.8996 0.9564 0.6448 0.1141 0.1343 0.7648 0.1541 0.6722 0.1643 0.6619 0.6658 0.7689 0.1538 0.7220 0.6745 0.1476 0.7257 0.6411 0.1641 0.7530 0.1594 0.6751 0.7695 0.1477 0.6754 0.7512 0.6633 0.7553 0 1 0 2 0 3 0 4 4 5 4 22 5 17 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013196483 -1010.056435030696 10.04942 -9.31101 0.73841 13.18251 -13.28338 -0.10087 -2.76640 4.02390 1.25750 1.46175 3.71548 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8854,-1.1298,.6027;-.4517,-1.0794,-.7492;-2.2933,-1.2025,.5918;-.3786,-2.3272,1.1553;-.4853,.0245,1.3574;.4587,.0095,1.6168;2.5,-.1634,2.8442;-.1457,2.0923,-1.3514;2.7036,-.0685,-1.3702;-1.3006,1.5025,-2.5668;-2.0872,1.4446,-1.9803;2.9793,1.4119,-.4651;2.9239,1.0265,.4231;-.9906,.593,-2.6251;2.0889,1.8046,-.593;.3981,2.3306,-.5698;.1167,1.6882,.0954;2.2318,-.0759,1.9239;2.4643,-.933,1.4967;2.4782,-.9331,-1.7836;1.5149,-.9497,-1.7672;-2.2358,2.1766,1.5197;-1.612,1.4243,1.5659;-1.6993,2.8919,1.162;-3.4255,1.2743,-.832;-3.061,1.6615,-.0087;-3.3767,.3267,-.6641;2.7436,-2.3671,.5439;2.6979,-1.9265,-.3342;1.8759,-2.7712,.6498; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1070.5377377391 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.193e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.027 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8854,-1.1298,.6027;-.4517,-1.0794,-.7492;-2.2933,-1.2025,.5918;-.3786,-2.3272,1.1553;-.4853,.0245,1.3574;.4587,.0095,1.6168;2.5,-.1634,2.8442;-.1457,2.0923,-1.3514;2.7036,-.0685,-1.3702;-1.3006,1.5025,-2.5668;-2.0872,1.4446,-1.9803;2.9793,1.4119,-.4651;2.9239,1.0265,.4231;-.9906,.593,-2.6251;2.0889,1.8046,-.593;.3981,2.3306,-.5698;.1167,1.6882,.0954;2.2318,-.0759,1.9239;2.4643,-.933,1.4967;2.4782,-.9331,-1.7836;1.5149,-.9497,-1.7672;-2.2358,2.1766,1.5197;-1.612,1.4243,1.5659;-1.6993,2.8919,1.162;-3.4255,1.2743,-.832;-3.061,1.6615,-.0087;-3.3767,.3267,-.6641;2.7436,-2.3671,.5439;2.6979,-1.9265,-.3342;1.8759,-2.7712,.6498; 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 2165 GEPOL Volume 1382.1819 GEPOL Surface-area 1005.3968 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14869248 1070.53773774 -2080.68643022 -3550.42526868 1469.73883846 -0.12369905 -2014.06943986 1003.92074739 2.00620362 61.000090642139 61.000090642139 122.000181284278 -64.217674284650 -5.523375265181 -69.741049549831 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.1641 -681.1566 -681.1257 -530.2253 -530.0614 -530.0568 -530.0355 -530.0078 -529.9583 -529.9287 -529.8323 -529.4970 -191.4506 -35.0723 -33.7873 -33.7285 -30.4000 -30.3054 -30.0938 -30.0034 -29.9526 -29.7781 -29.6099 -29.4393 -29.1605 -16.8322 -16.1104 -15.9055 -15.7811 -15.7413 -15.7294 -15.7004 -15.6655 -15.4688 -15.3561 -14.7200 -14.5717 -13.1981 -12.8483 -12.6995 -12.6680 -12.4931 -12.4379 -12.3448 -12.2015 -12.0538 -11.9796 -11.7962 -11.5194 -11.4146 -11.0647 -10.5847 -10.0307 -9.9932 -9.9859 -9.9407 -9.8923 -9.8383 -9.7871 -9.7015 -9.4815 2.7155 3.7410 4.2218 4.8918 5.0632 5.8766 6.1147 6.4051 7.2883 7.3964 8.0034 8.2042 8.5275 8.6864 8.9092 9.0467 9.1383 9.2855 9.6595 9.8924 10.6850 13.3142 13.4203 14.6117 15.3693 22.3499 22.5222 22.8817 23.8170 23.9443 24.1263 24.4063 24.5464 25.0541 25.2090 25.4729 25.6703 25.9641 26.1786 26.6312 26.6961 27.0047 27.4549 27.6284 27.8454 28.3401 28.3735 28.5731 28.8388 29.2117 29.5509 29.7602 30.2935 30.5983 30.8787 31.0017 31.2552 31.3783 31.5941 32.1033 32.1603 32.6390 33.0097 33.1708 33.3957 33.4795 33.8860 34.1717 34.4225 34.7032 34.8759 35.2050 35.8126 36.3784 36.9523 37.4117 37.8106 37.9922 38.4164 38.8901 39.9897 40.6296 40.8541 41.6995 41.7730 42.9549 45.0874 46.6611 47.0302 47.3419 47.6164 48.1141 48.1698 48.2346 48.3104 48.3947 48.4183 48.4925 48.6575 48.7341 48.8092 48.8964 48.9103 48.9459 48.9849 49.0421 49.1941 49.2209 49.3070 49.3612 49.4292 49.6113 49.6824 49.9726 50.2152 50.7476 51.4843 52.2051 52.3764 52.8793 53.4686 53.8344 53.8609 54.0996 54.6467 55.1825 55.6046 56.6473 58.0029 64.0218 66.4339 66.9685 67.5130 67.7509 68.1146 68.4630 68.9668 69.1832 69.3831 69.9502 70.1329 72.2681 73.7430 73.8438 74.0609 74.4294 74.6068 74.8136 74.9500 75.5158 76.4026 84.9988 87.2039 89.2441 89.5204 271.1055 687.7054 688.5998 691.6028 692.3454 694.1230 694.9027 695.7950 696.1934 696.7395 890.5095 891.3601 898.7190 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.660906 -0.427166 -0.421896 -0.425186 -0.797213 0.476898 0.467237 0.452315 0.452117 -0.915618 0.455856 -0.936245 0.446735 0.453350 0.453012 -0.930975 0.445544 -0.900518 0.464317 -0.924088 0.449228 -0.912429 0.472134 0.454145 -0.916875 0.452784 0.456997 -0.916615 0.454712 0.456536 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3391 9.4272 9.4219 9.4252 8.7972 0.5231 0.5328 0.5477 0.5479 8.9156 0.5441 8.9362 0.5533 0.5466 0.5470 8.9310 0.5545 8.9005 0.5357 8.9241 0.5508 8.9124 0.5279 0.5459 8.9169 0.5472 0.5430 8.9166 0.5453 0.5435 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6609 -0.4272 -0.4219 -0.4252 -0.7972 0.4769 0.4672 0.4523 0.4521 -0.9156 0.4559 -0.9362 0.4467 0.4534 0.4530 -0.9310 0.4455 -0.9005 0.4643 -0.9241 0.4492 -0.9124 0.4721 0.4541 -0.9169 0.4528 0.4570 -0.9166 0.4547 0.4565 3.7197 0.9738 0.9701 0.9689 1.8414 0.7892 0.7670 0.8246 0.8254 1.6260 0.8199 1.6064 0.8166 0.7866 0.8215 1.6107 0.8163 1.6759 0.8093 1.6158 0.8015 1.6331 0.7973 0.7847 1.6278 0.8222 0.7912 1.6283 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