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:-.4192,1.059,-1.6836;.341,1.6865,-2.6549;-1.7234,1.5364,-1.6968;-.4202,-.3285,-1.9093;.1573,1.3789,-.3421;1.1435,1.1235,-.1823;-.3952,1.0161,.4936;2.7921,-2.0924,-1.7313;-3.3473,1.9725,.3266;-1.0941,.5133,1.6001;-1.2192,-.4478,1.3904;2.5277,.6731,.1964;2.582,-.1865,-.2689;-1.9884,.9285,1.5629;2.4014,.4267,1.1335;2.2112,-1.7865,-1.0255;1.379,-1.563,-1.4599;-3.4837,1.7398,1.2522;-4.1537,1.0476,1.2247;1.2998,-2.8072,1.4883;1.5274,-2.0246,2.0191;1.692,-2.6182,.6198;1.7619,-.2836,2.7173;2.161,-.0965,3.5734;.8637,.0643,2.7718;-1.264,-2.0727,.9164;-.3557,-2.3875,1.134;-1.2615,-1.9979,-.0446; 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 934.6414981454 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 1.922e-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:-.4192,1.059,-1.6836;.341,1.6865,-2.6549;-1.7234,1.5364,-1.6968;-.4202,-.3285,-1.9093;.1573,1.3789,-.3421;1.1435,1.1235,-.1823;-.3952,1.0161,.4936;2.7921,-2.0924,-1.7313;-3.3473,1.9725,.3266;-1.0941,.5133,1.6001;-1.2192,-.4478,1.3904;2.5277,.6731,.1964;2.582,-.1865,-.2689;-1.9884,.9285,1.5629;2.4014,.4267,1.1335;2.2112,-1.7865,-1.0255;1.379,-1.563,-1.4599;-3.4837,1.7398,1.2522;-4.1537,1.0476,1.2247;1.2998,-2.8072,1.4883;1.5274,-2.0246,2.0191;1.692,-2.6182,.6198;1.7619,-.2836,2.7173;2.161,-.0965,3.5734;.8637,.0643,2.7718;-1.264,-2.0727,.9164;-.3557,-2.3875,1.134;-1.2615,-1.9979,-.0446; 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 2017 GEPOL Volume 1278.4095 GEPOL Surface-area 937.1936 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31251239 934.64149815 -1868.95401053 -3156.94301529 1287.98900476 -0.08316183 -1862.81698607 928.50447368 2.00625526 56.000104033095 56.000104033095 112.000208066190 -59.248169354851 -5.080701220721 -64.328870575572 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 -681.6840 -681.5799 -681.5468 -530.9771 -530.7939 -530.7549 -530.6057 -530.3826 -530.3587 -530.1433 -530.0242 -192.1752 -35.6471 -34.3297 -34.3098 -31.3279 -30.7869 -30.6625 -30.6366 -30.3615 -30.1040 -29.9639 -29.6819 -17.6349 -17.0987 -16.5793 -16.4707 -16.2621 -16.1196 -16.0222 -15.9876 -15.8700 -15.7559 -15.2651 -14.9522 -13.7518 -13.3196 -12.9878 -12.8370 -12.7608 -12.6378 -12.5576 -12.3858 -12.2766 -12.1001 -11.8765 -11.6481 -11.4940 -11.2696 -10.5834 -10.5260 -10.3780 -10.2916 -10.1928 -10.0606 -9.9118 2.6011 3.5693 3.8473 4.5870 5.5340 5.8321 5.9490 6.1928 6.6099 7.0917 7.2336 7.7946 8.1485 8.5677 8.7027 8.8475 9.0006 9.7332 10.2470 10.8356 11.7174 13.1690 13.7838 14.9784 21.6453 22.0984 22.8332 22.9502 23.2471 23.4559 23.9250 24.2878 24.9500 25.0824 25.5859 25.8031 26.3202 26.3416 26.6379 26.7926 27.0398 27.2760 27.8303 28.2367 28.5664 28.7469 29.2809 29.5343 29.6766 29.9009 30.3101 30.5821 30.8679 31.3088 31.3455 31.7687 32.0808 32.2646 32.5775 32.6829 33.0477 33.2977 33.7290 34.0878 34.6730 34.8616 35.0130 35.2764 35.6122 36.1343 36.5717 36.8924 37.1783 37.3852 38.2958 38.4677 38.8660 39.2465 40.9075 41.0076 42.5114 44.9623 45.9094 46.5557 46.6755 47.6206 47.6929 47.8142 47.8971 47.9327 48.0630 48.1065 48.1984 48.2443 48.2841 48.3316 48.4824 48.5343 48.6443 48.6927 48.8533 48.9428 49.0305 49.1081 49.2735 49.4170 50.3260 51.2029 51.7350 51.9970 52.4928 52.6476 52.8800 53.5834 54.1174 54.3950 54.7084 54.8832 56.7934 60.7242 64.9203 65.3188 65.5124 66.6778 67.2223 67.9832 68.9690 69.1277 69.5034 69.9841 72.2745 72.5537 72.7340 72.9179 73.8871 74.4613 74.7914 75.8732 76.8789 80.8015 82.6346 88.1829 89.0108 89.1042 270.4021 686.1784 688.8249 690.4174 691.6903 693.8297 695.3369 696.7848 699.3061 890.4831 891.1401 899.2285 -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 0.705134 -0.390755 -0.395840 -0.409387 -0.822109 0.517695 0.525262 0.482330 0.469277 -0.939494 0.473224 -0.924350 0.468260 0.474703 0.467482 -0.863027 0.475158 -0.867443 0.473886 -0.927104 0.455616 0.456265 -0.860425 0.481529 0.471760 -0.913574 0.458886 0.457041 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 4.2949 9.3908 9.3958 9.4094 8.8221 0.4823 0.4747 0.5177 0.5307 8.9395 0.5268 8.9244 0.5317 0.5253 0.5325 8.8630 0.5248 8.8674 0.5261 8.9271 0.5444 0.5437 8.8604 0.5185 0.5282 8.9136 0.5411 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 0.7051 -0.3908 -0.3958 -0.4094 -0.8221 0.5177 0.5253 0.4823 0.4693 -0.9395 0.4732 -0.9244 0.4683 0.4747 0.4675 -0.8630 0.4752 -0.8674 0.4739 -0.9271 0.4556 0.4563 -0.8604 0.4815 0.4718 -0.9136 0.4589 0.4570 3.6618 1.0090 1.0013 0.9949 1.8049 0.7557 0.7401 0.7530 0.7708 1.6448 0.8034 1.6493 0.8016 0.8007 0.8019 1.7300 0.7746 1.6893 0.7600 1.6209 0.8108 0.8084 1.7318 0.7537 0.7760 1.6330 0.8178 0.7821 3.6618 1.0090 1.0013 0.9949 1.8049 0.7557 0.7401 0.7530 0.7708 1.6448 0.8034 1.6493 0.8016 0.8007 0.8019 1.7300 0.7746 1.6893 0.7600 1.6209 0.8108 0.8084 1.7318 0.7537 0.7760 1.6330 0.8178 0.7821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.9539 0.8981 0.7735 0.5086 0.4636 0.2420 0.2697 0.7516 0.7545 0.6235 0.6412 0.1763 0.6745 0.6827 0.1267 0.1573 0.1179 0.7246 0.7614 0.7037 0.7103 0.1661 0.1076 0.7521 0.7304 0.6529 0.7661 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 14 22 15 16 17 18 19 20 19 21 19 26 20 22 22 23 22 24 25 26 25 27 -0.011724532 -934.229316157450 5.66190 -4.96684 0.69506 -10.87659 9.38296 -1.49363 19.81614 -17.88363 1.93251 2.53942 6.45469 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:-.4169,1.0588,-1.6832;.3473,1.6875,-2.6519;-1.7207,1.5371,-1.7005;-.4184,-.3287,-1.9099;.1577,1.3786,-.3408;1.1436,1.1221,-.18;-.3956,1.0158,.4936;2.7892,-2.0948,-1.73;-3.3562,1.9751,.3291;-1.0949,.5105,1.5996;-1.2203,-.4512,1.3904;2.5292,.6721,.1958;2.5827,-.1878,-.2697;-1.9892,.9263,1.5606;2.4042,.4245,1.133;2.2094,-1.7845,-1.0262;1.3783,-1.5606,-1.462;-3.4836,1.7377,1.2542;-4.1541,1.0468,1.2283;1.2999,-2.8064,1.4903;1.5279,-2.0222,2.019;1.6902,-2.6188,.6208;1.7622,-.2822,2.7145;2.1598,-.0924,3.5708;.8632,.0644,2.7673;-1.2642,-2.0729,.916;-.3564,-2.3873,1.136;-1.2589,-1.9937,-.0438; 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 934.7247116264 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 1.922e-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 0.010 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:-.4169,1.0588,-1.6832;.3473,1.6875,-2.6519;-1.7207,1.5371,-1.7005;-.4184,-.3287,-1.9099;.1577,1.3786,-.3408;1.1436,1.1221,-.18;-.3956,1.0158,.4936;2.7892,-2.0948,-1.73;-3.3562,1.9751,.3291;-1.0949,.5105,1.5996;-1.2203,-.4512,1.3904;2.5292,.6721,.1958;2.5827,-.1878,-.2697;-1.9892,.9263,1.5606;2.4042,.4245,1.133;2.2094,-1.7845,-1.0262;1.3783,-1.5606,-1.462;-3.4836,1.7377,1.2542;-4.1541,1.0468,1.2283;1.2999,-2.8064,1.4903;1.5279,-2.0222,2.019;1.6902,-2.6188,.6208;1.7622,-.2822,2.7145;2.1598,-.0924,3.5708;.8632,.0644,2.7673;-1.2642,-2.0729,.916;-.3564,-2.3873,1.136;-1.2589,-1.9937,-.0438; 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 2018 GEPOL Volume 1278.2236 GEPOL Surface-area 937.0036 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31254135 934.72471163 -1869.03725298 -3157.10967679 1288.07242381 -0.08323598 -1862.81878707 928.50624571 2.00625337 56.000107182262 56.000107182262 112.000214364524 -59.248448007189 -5.080764039788 -64.329212046977 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 -681.6874 -681.5734 -681.5377 -530.9733 -530.7951 -530.7563 -530.6136 -530.3787 -530.3557 -530.1563 -530.0209 -192.1793 -35.6420 -34.3236 -34.3094 -31.3272 -30.7916 -30.6668 -30.6445 -30.3672 -30.1038 -29.9599 -29.6839 -17.6326 -17.0985 -16.5801 -16.4734 -16.2595 -16.1234 -16.0182 -15.9862 -15.8784 -15.7586 -15.2620 -14.9476 -13.7558 -13.3215 -12.9903 -12.8349 -12.7598 -12.6383 -12.5612 -12.3869 -12.2768 -12.0989 -11.8739 -11.6481 -11.4928 -11.2719 -10.5850 -10.5270 -10.3810 -10.2896 -10.1900 -10.0649 -9.9125 2.6033 3.5722 3.8497 4.5916 5.5377 5.8335 5.9518 6.1948 6.6121 7.0941 7.2407 7.7953 8.1433 8.5681 8.7003 8.8574 9.0019 9.7405 10.2498 10.8293 11.7138 13.1682 13.7749 14.9676 21.6445 22.1003 22.8285 22.9491 23.2417 23.4568 23.9271 24.2858 24.9453 25.0851 25.5846 25.8029 26.3217 26.3462 26.6440 26.8034 27.0401 27.2844 27.8314 28.2357 28.5663 28.7481 29.2911 29.5278 29.6817 29.9118 30.3128 30.5962 30.8814 31.3052 31.3463 31.7688 32.0782 32.2710 32.5872 32.6855 33.0449 33.3011 33.7277 34.0894 34.6792 34.8703 35.0157 35.2760 35.6138 36.1421 36.5697 36.8822 37.1714 37.3813 38.2616 38.4731 38.8565 39.2561 40.9145 41.0142 42.5174 44.9562 45.8994 46.5475 46.6701 47.6253 47.6861 47.8108 47.8949 47.9286 48.0602 48.1005 48.1958 48.2437 48.2812 48.3291 48.4774 48.5326 48.6443 48.6982 48.8551 48.9357 49.0211 49.0923 49.2764 49.4180 50.3273 51.1967 51.7307 51.9986 52.4986 52.6415 52.8737 53.5867 54.1147 54.3930 54.7082 54.8720 56.7812 60.7126 64.9357 65.3215 65.5378 66.6624 67.2107 67.9754 68.9897 69.1339 69.5049 69.9781 72.3027 72.5745 72.7560 72.9292 73.8830 74.4737 74.7944 75.8950 76.8817 80.8052 82.6242 88.1715 89.0029 89.0897 270.3825 686.1830 688.8218 690.4281 691.6949 693.8388 695.3358 696.8018 699.3136 890.4768 891.1343 899.2204 -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 0.705688 -0.391350 -0.395829 -0.409384 -0.822028 0.517667 0.525217 0.482255 0.469437 -0.939885 0.473182 -0.924532 0.468253 0.474795 0.467477 -0.863080 0.475186 -0.867335 0.473898 -0.927070 0.455660 0.456196 -0.860346 0.481587 0.471781 -0.913483 0.458946 0.457098 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 4.2943 9.3914 9.3958 9.4094 8.8220 0.4823 0.4748 0.5177 0.5306 8.9399 0.5268 8.9245 0.5317 0.5252 0.5325 8.8631 0.5248 8.8673 0.5261 8.9271 0.5443 0.5438 8.8603 0.5184 0.5282 8.9135 0.5411 0.5429 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 0.7057 -0.3914 -0.3958 -0.4094 -0.8220 0.5177 0.5252 0.4823 0.4694 -0.9399 0.4732 -0.9245 0.4683 0.4748 0.4675 -0.8631 0.4752 -0.8673 0.4739 -0.9271 0.4557 0.4562 -0.8603 0.4816 0.4718 -0.9135 0.4589 0.4571 3.6611 1.0081 1.0014 0.9951 1.8050 0.7557 0.7403 0.7531 0.7705 1.6443 0.8034 1.6491 0.8016 0.8006 0.8019 1.7299 0.7746 1.6895 0.7599 1.6210 0.8107 0.8084 1.7322 0.7536 0.7761 1.6332 0.8178 0.7821 3.6611 1.0081 1.0014 0.9951 1.8050 0.7557 0.7403 0.7531 0.7705 1.6443 0.8034 1.6491 0.8016 0.8006 0.8019 1.7299 0.7746 1.6895 0.7599 1.6210 0.8107 0.8084 1.7322 0.7536 0.7761 1.6332 0.8178 0.7821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9768 0.9543 0.8979 0.7734 0.5085 0.4638 0.2421 0.2696 0.7517 0.7547 0.6232 0.6409 0.1767 0.6743 0.6825 0.1269 0.1573 0.1182 0.7244 0.7614 0.7035 0.7105 0.1661 0.1078 0.7521 0.7302 0.6529 0.7660 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 14 22 15 16 17 18 19 20 19 21 19 26 20 22 22 23 22 24 25 26 25 27 -0.011728110 -934.229323583826 5.62656 -4.94964 0.67692 -10.87613 9.38484 -1.49129 19.81849 -17.88336 1.93514 2.53514 6.44381 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:-.4169,1.0588,-1.6832;.3473,1.6875,-2.6519;-1.7207,1.5371,-1.7005;-.4184,-.3287,-1.9099;.1577,1.3786,-.3408;1.1436,1.1221,-.18;-.3956,1.0158,.4936;2.7892,-2.0948,-1.73;-3.3562,1.9751,.3291;-1.0949,.5105,1.5996;-1.2203,-.4512,1.3904;2.5292,.6721,.1958;2.5827,-.1878,-.2697;-1.9892,.9263,1.5606;2.4042,.4245,1.133;2.2094,-1.7845,-1.0262;1.3783,-1.5606,-1.462;-3.4836,1.7377,1.2542;-4.1541,1.0468,1.2283;1.2999,-2.8064,1.4903;1.5279,-2.0222,2.019;1.6902,-2.6188,.6208;1.7622,-.2822,2.7145;2.1598,-.0924,3.5708;.8632,.0644,2.7673;-1.2642,-2.0729,.916;-.3564,-2.3873,1.136;-1.2589,-1.9937,-.0438; 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 934.7247116264 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 1.922e-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 0.036 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:-.4169,1.0588,-1.6832;.3473,1.6875,-2.6519;-1.7207,1.5371,-1.7005;-.4184,-.3287,-1.9099;.1577,1.3786,-.3408;1.1436,1.1221,-.18;-.3956,1.0158,.4936;2.7892,-2.0948,-1.73;-3.3562,1.9751,.3291;-1.0949,.5105,1.5996;-1.2203,-.4512,1.3904;2.5292,.6721,.1958;2.5827,-.1878,-.2697;-1.9892,.9263,1.5606;2.4042,.4245,1.133;2.2094,-1.7845,-1.0262;1.3783,-1.5606,-1.462;-3.4836,1.7377,1.2542;-4.1541,1.0468,1.2283;1.2999,-2.8064,1.4903;1.5279,-2.0222,2.019;1.6902,-2.6188,.6208;1.7622,-.2822,2.7145;2.1598,-.0924,3.5708;.8632,.0644,2.7673;-1.2642,-2.0729,.916;-.3564,-2.3873,1.136;-1.2589,-1.9937,-.0438; 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 2018 GEPOL Volume 1278.2236 GEPOL Surface-area 937.0036 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31251130 934.72471163 -1869.03722293 -3157.10909998 1288.07187706 -0.08323341 -1862.81809197 928.50558067 2.00625406 56.000107190003 56.000107190003 112.000214380006 -59.248547701049 -5.080774016372 -64.329321717421 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 -681.6854 -681.5825 -681.5475 -530.9739 -530.7828 -530.7544 -530.5954 -530.3872 -530.3626 -530.1366 -530.0273 -192.1813 -35.6443 -34.3272 -34.3104 -31.3278 -30.7890 -30.6648 -30.6400 -30.3642 -30.1032 -29.9618 -29.6825 -17.6339 -17.0991 -16.5793 -16.4713 -16.2577 -16.1210 -16.0192 -15.9866 -15.8751 -15.7584 -15.2635 -14.9500 -13.7554 -13.3211 -12.9902 -12.8366 -12.7602 -12.6374 -12.5582 -12.3863 -12.2752 -12.1008 -11.8758 -11.6485 -11.4950 -11.2723 -10.5827 -10.5252 -10.3767 -10.2903 -10.1920 -10.0600 -9.9127 2.6040 3.5737 3.8503 4.5936 5.5379 5.8340 5.9535 6.1953 6.6126 7.0942 7.2408 7.7954 8.1430 8.5675 8.7010 8.8568 9.0022 9.7405 10.2497 10.8290 11.7128 13.1670 13.7735 14.9659 21.6446 22.1006 22.8282 22.9499 23.2423 23.4575 23.9272 24.2862 24.9480 25.0845 25.5842 25.8034 26.3241 26.3457 26.6447 26.8045 27.0423 27.2856 27.8323 28.2370 28.5667 28.7482 29.2912 29.5300 29.6831 29.9126 30.3136 30.5968 30.8824 31.3081 31.3484 31.7689 32.0796 32.2715 32.5870 32.6850 33.0441 33.3012 33.7276 34.0887 34.6796 34.8695 35.0153 35.2748 35.6135 36.1415 36.5692 36.8811 37.1705 37.3807 38.2614 38.4734 38.8564 39.2566 40.9143 41.0145 42.5170 44.9552 45.8991 46.5461 46.6703 47.6245 47.6893 47.8125 47.8954 47.9292 48.0606 48.1035 48.1970 48.2449 48.2833 48.3302 48.4795 48.5324 48.6445 48.6986 48.8542 48.9386 49.0234 49.0921 49.2766 49.4178 50.3269 51.1970 51.7315 51.9982 52.4978 52.6418 52.8738 53.5882 54.1155 54.3926 54.7099 54.8724 56.7808 60.7116 64.9399 65.3219 65.5409 66.6606 67.2095 67.9773 68.9885 69.1347 69.5038 69.9770 72.3029 72.5783 72.7589 72.9299 73.8820 74.4743 74.7955 75.8946 76.8810 80.8046 82.6233 88.1699 89.0015 89.0876 270.3808 686.1871 688.8336 690.4345 691.7040 693.8362 695.3370 696.8003 699.3109 890.4748 891.1263 899.2161 -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 0.705846 -0.391543 -0.395806 -0.409395 -0.822010 0.517626 0.525246 0.482205 0.469401 -0.940057 0.473205 -0.924623 0.468288 0.474823 0.467533 -0.863013 0.475174 -0.867195 0.473866 -0.927103 0.455687 0.456169 -0.860381 0.481598 0.471819 -0.913367 0.458929 0.457076 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 4.2942 9.3915 9.3958 9.4094 8.8220 0.4824 0.4748 0.5178 0.5306 8.9401 0.5268 8.9246 0.5317 0.5252 0.5325 8.8630 0.5248 8.8672 0.5261 8.9271 0.5443 0.5438 8.8604 0.5184 0.5282 8.9134 0.5411 0.5429 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 0.7058 -0.3915 -0.3958 -0.4094 -0.8220 0.5176 0.5252 0.4822 0.4694 -0.9401 0.4732 -0.9246 0.4683 0.4748 0.4675 -0.8630 0.4752 -0.8672 0.4739 -0.9271 0.4557 0.4562 -0.8604 0.4816 0.4718 -0.9134 0.4589 0.4571 3.6609 1.0079 1.0015 0.9951 1.8050 0.7558 0.7403 0.7531 0.7705 1.6441 0.8034 1.6491 0.8016 0.8006 0.8018 1.7300 0.7747 1.6897 0.7600 1.6209 0.8107 0.8084 1.7321 0.7536 0.7760 1.6334 0.8178 0.7821 3.6609 1.0079 1.0015 0.9951 1.8050 0.7558 0.7403 0.7531 0.7705 1.6441 0.8034 1.6491 0.8016 0.8006 0.8018 1.7300 0.7747 1.6897 0.7600 1.6209 0.8107 0.8084 1.7321 0.7536 0.7760 1.6334 0.8178 0.7821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9766 0.9544 0.8978 0.7734 0.5085 0.4638 0.2422 0.2695 0.7518 0.7548 0.6230 0.6409 0.1768 0.6742 0.6824 0.1269 0.1573 0.1182 0.7244 0.7614 0.7034 0.7106 0.1660 0.1078 0.7520 0.7301 0.6529 0.7660 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 14 22 15 16 17 18 19 20 19 21 19 26 20 22 22 23 22 24 25 26 25 27 -0.011728110 -934.229293529756 5.62656 -4.94996 0.67660 -10.87613 9.38442 -1.49171 19.81849 -17.88332 1.93517 2.53533 6.44429