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:.3988,-1.8191,.153;-.7327,-2.5832,-.0947;1.5053,-2.6205,.4171;.6676,-1.0121,-.9635;.1466,-.995,1.3732;.969,-.4794,1.7085;-.7011,-.3402,1.3941;1.9971,2.0274,-.5333;-3.1461,-1.3893,-.6118;-1.7815,.525,1.4811;-1.4781,1.3729,1.0578;2.1695,.3253,2.1412;2.1427,1.0858,1.5107;-2.4509,.1694,.8585;2.9476,-.1855,1.8919;1.8287,2.32,.394;2.3566,3.1158,.5186;-3.3815,-.4576,-.5357;-4.3466,-.4421,-.508;-1.5845,1.117,-2.1047;-.7966,.5662,-2.0589;-2.2644,.5907,-1.6501;2.0957,1.4795,-2.155;1.929,.5348,-2.0594;1.28,1.8205,-2.5372;-.9364,2.6798,.1496;-1.1292,2.2576,-.7105;.0337,2.6211,.2437; 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 942.9290188994 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 1.931e-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 0.253 sec Total time needed 0.268 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:.3988,-1.8191,.153;-.7327,-2.5832,-.0947;1.5053,-2.6205,.4171;.6676,-1.0121,-.9635;.1466,-.995,1.3732;.969,-.4794,1.7085;-.7011,-.3402,1.3941;1.9971,2.0274,-.5333;-3.1461,-1.3893,-.6118;-1.7815,.525,1.4811;-1.4781,1.3729,1.0578;2.1695,.3253,2.1412;2.1427,1.0858,1.5107;-2.4509,.1694,.8585;2.9476,-.1855,1.8919;1.8287,2.32,.394;2.3566,3.1158,.5186;-3.3815,-.4576,-.5357;-4.3466,-.4421,-.508;-1.5845,1.117,-2.1047;-.7966,.5662,-2.0589;-2.2644,.5907,-1.6501;2.0957,1.4795,-2.155;1.929,.5348,-2.0594;1.28,1.8205,-2.5372;-.9364,2.6798,.1496;-1.1292,2.2576,-.7105;.0337,2.6211,.2437; 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 1276.5458 GEPOL Surface-area 946.9481 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31309734 942.92901890 -1877.24211624 -3173.60202594 1296.35990970 -0.08619764 -1862.82053915 928.50744181 2.00625268 55.999938827715 55.999938827715 111.999877655430 -59.250124281368 -5.081403543326 -64.331527824694 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 -681.7031 -681.5868 -681.5076 -530.9416 -530.8636 -530.6276 -530.5321 -530.5069 -530.3675 -530.1811 -529.9235 -192.1878 -35.6311 -34.3320 -34.2855 -31.3109 -30.8137 -30.7667 -30.4707 -30.3251 -30.1267 -30.0002 -29.6226 -17.6295 -17.1744 -16.4740 -16.3422 -16.3042 -16.2610 -16.1004 -16.0217 -15.8512 -15.7645 -15.2459 -14.9683 -13.5635 -13.2993 -13.1482 -12.9110 -12.8527 -12.5553 -12.4835 -12.3313 -12.1571 -12.0871 -11.8573 -11.7432 -11.4917 -11.2793 -10.6188 -10.4296 -10.3852 -10.3217 -10.1842 -10.0664 -9.8330 2.4683 3.4183 4.0121 4.7828 5.2967 5.7097 6.0036 6.1747 6.9018 7.0525 7.6457 7.9296 8.1224 8.2753 8.7088 9.1794 9.2800 9.6532 10.2876 10.6298 11.6462 12.8314 13.9099 14.8790 21.3935 22.5609 22.7144 22.9380 23.2745 23.5889 23.8418 24.4111 24.7680 25.0047 25.2130 25.6347 25.7124 26.1543 26.5549 26.7852 26.9574 27.4142 27.9541 28.2278 28.5282 28.9078 29.2592 29.6901 30.0152 30.0946 30.6100 30.7599 30.9810 31.4445 31.6432 32.0264 32.1775 32.3052 32.6393 32.7634 32.9211 33.3584 33.3783 33.6329 33.8725 33.9547 34.8291 35.0683 35.3233 36.2899 36.5110 36.5546 37.1134 37.4603 37.7160 38.2438 39.0924 40.3283 40.6469 41.2171 42.4135 45.2281 46.1754 46.3563 47.3790 47.5262 47.5698 47.8731 47.9271 48.0722 48.0794 48.1318 48.2099 48.2549 48.2863 48.3454 48.4521 48.4709 48.6867 48.7617 48.8073 48.8930 49.0426 49.1481 49.2714 49.4945 50.0722 50.8934 51.2438 51.7184 52.3312 52.6844 52.8919 53.1170 53.9698 54.4773 55.0934 55.7986 56.5831 60.6840 65.0039 65.1017 66.6612 67.1030 67.4276 68.5503 69.1572 69.5801 69.9136 70.0870 71.2765 72.5074 72.5777 73.6598 74.3387 74.4778 75.1785 75.8302 77.1302 81.1518 82.5653 87.7974 88.8873 89.1300 270.3933 687.1034 687.7444 691.3654 692.4433 693.5864 695.8236 696.9524 699.0410 890.4159 891.1302 899.0076 -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 0.701293 -0.395307 -0.399618 -0.403853 -0.821335 0.522104 0.526623 0.477341 0.480512 -0.937504 0.466929 -0.903724 0.480272 0.473143 0.473445 -0.891113 0.475267 -0.852504 0.485032 -0.909177 0.454188 0.460998 -0.872661 0.468526 0.474569 -0.939256 0.448773 0.457037 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 4.2987 9.3953 9.3996 9.4039 8.8213 0.4779 0.4734 0.5227 0.5195 8.9375 0.5331 8.9037 0.5197 0.5269 0.5266 8.8911 0.5247 8.8525 0.5150 8.9092 0.5458 0.5390 8.8727 0.5315 0.5254 8.9393 0.5512 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 0.7013 -0.3953 -0.3996 -0.4039 -0.8213 0.5221 0.5266 0.4773 0.4805 -0.9375 0.4669 -0.9037 0.4803 0.4731 0.4734 -0.8911 0.4753 -0.8525 0.4850 -0.9092 0.4542 0.4610 -0.8727 0.4685 0.4746 -0.9393 0.4488 0.4570 3.6674 1.0027 0.9945 1.0042 1.8049 0.7488 0.7386 0.7947 0.7571 1.6354 0.8133 1.6685 0.7919 0.7979 0.7620 1.7077 0.7589 1.7452 0.7501 1.6293 0.7925 0.8058 1.6858 0.7784 0.7617 1.6090 0.8228 0.8142 3.6674 1.0027 0.9945 1.0042 1.8049 0.7488 0.7386 0.7947 0.7571 1.6354 0.8133 1.6685 0.7919 0.7979 0.7620 1.7077 0.7589 1.7452 0.7501 1.6293 0.7925 0.8058 1.6858 0.7784 0.7617 1.6090 0.8228 0.8142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9585 0.9609 0.9063 0.7769 0.5180 0.4520 0.2254 0.2811 0.6319 0.1594 0.7448 0.6232 0.6672 0.1885 0.6378 0.7595 0.1515 0.1278 0.7576 0.1265 0.7484 0.1020 0.7554 0.7023 0.1344 0.7439 0.7570 0.6877 0.6868 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 17 21 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011733407 -934.230731566906 -4.47320 4.08840 -0.38480 20.41905 -18.83164 1.58740 -0.89731 -0.34693 -1.24425 2.05331 5.21909 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:.3993,-1.8188,.1553;-.7352,-2.5769,-.0996;1.5012,-2.6246,.418;.6733,-1.0079,-.9576;.1468,-.9974,1.3768;.9693,-.4809,1.7113;-.6999,-.3415,1.3958;1.9968,2.0288,-.5348;-3.151,-1.3934,-.6148;-1.7804,.5229,1.4816;-1.4771,1.371,1.0584;2.1701,.3262,2.14;2.142,1.0863,1.5089;-2.4489,.167,.8585;2.9489,-.1839,1.8904;1.8294,2.3214,.3927;2.3582,3.1165,.5171;-3.3775,-.4603,-.535;-4.3406,-.435,-.508;-1.5842,1.1177,-2.1084;-.7977,.5646,-2.0645;-2.264,.5933,-1.6516;2.0942,1.4774,-2.1568;1.9188,.5359,-2.0487;1.2787,1.8223,-2.5367;-.9372,2.6774,.1496;-1.1284,2.2559,-.7112;.0331,2.6208,.2438; 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 943.1146792969 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 1.926e-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:.3993,-1.8188,.1553;-.7352,-2.5769,-.0996;1.5012,-2.6246,.418;.6733,-1.0079,-.9576;.1468,-.9974,1.3768;.9693,-.4809,1.7113;-.6999,-.3415,1.3958;1.9968,2.0288,-.5348;-3.151,-1.3934,-.6148;-1.7804,.5229,1.4816;-1.4771,1.371,1.0584;2.1701,.3262,2.14;2.142,1.0863,1.5089;-2.4489,.167,.8585;2.9489,-.1839,1.8904;1.8294,2.3214,.3927;2.3582,3.1165,.5171;-3.3775,-.4603,-.535;-4.3406,-.435,-.508;-1.5842,1.1177,-2.1084;-.7977,.5646,-2.0645;-2.264,.5933,-1.6516;2.0942,1.4774,-2.1568;1.9188,.5359,-2.0487;1.2787,1.8223,-2.5367;-.9372,2.6774,.1496;-1.1284,2.2559,-.7112;.0331,2.6208,.2438; 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 1980 GEPOL Volume 1276.4268 GEPOL Surface-area 946.6442 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31316628 943.11467930 -1877.42784558 -3173.96581889 1296.53797331 -0.08613757 -1862.82703267 928.51386639 2.00624579 55.999940905888 55.999940905888 111.999881811777 -59.250953185517 -5.081476033309 -64.332429218826 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 -681.7011 -681.5799 -681.5177 -530.9441 -530.8584 -530.6271 -530.5333 -530.5070 -530.3663 -530.1797 -529.9252 -192.1872 -35.6340 -34.3276 -34.2946 -31.3139 -30.8240 -30.7684 -30.4709 -30.3268 -30.1267 -30.0009 -29.6245 -17.6316 -17.1749 -16.4848 -16.3406 -16.3085 -16.2613 -16.1063 -16.0195 -15.8518 -15.7622 -15.2476 -14.9711 -13.5683 -13.2980 -13.1486 -12.9132 -12.8551 -12.5548 -12.4852 -12.3340 -12.1564 -12.0901 -11.8592 -11.7446 -11.4930 -11.2817 -10.6213 -10.4287 -10.3851 -10.3229 -10.1847 -10.0664 -9.8340 2.4690 3.4261 4.0110 4.7815 5.3051 5.7208 6.0084 6.1760 6.8991 7.0547 7.6488 7.9265 8.1273 8.2725 8.7055 9.1776 9.2780 9.6544 10.2827 10.6345 11.6522 12.8167 13.9159 14.8829 21.3926 22.5624 22.7160 22.9415 23.2808 23.5870 23.8434 24.4116 24.7652 25.0073 25.2124 25.6350 25.7167 26.1576 26.5584 26.7828 26.9631 27.4333 27.9636 28.2277 28.5325 28.9084 29.2655 29.6880 30.0154 30.0940 30.6083 30.7668 30.9846 31.4594 31.6407 32.0254 32.1610 32.2984 32.6389 32.7625 32.9073 33.3528 33.3782 33.6449 33.8712 33.9581 34.8215 35.0653 35.3278 36.2905 36.5169 36.5545 37.1138 37.4590 37.7124 38.2324 39.0911 40.3643 40.6552 41.2116 42.4123 45.2390 46.1944 46.3526 47.3752 47.5324 47.5824 47.8738 47.9241 48.0655 48.0744 48.1198 48.2084 48.2553 48.2864 48.3476 48.4538 48.4766 48.6836 48.7619 48.8067 48.8927 49.0518 49.1484 49.2768 49.4931 50.0762 50.8998 51.2505 51.7230 52.3424 52.6794 52.8928 53.1260 53.9745 54.4759 55.0985 55.7986 56.5943 60.7005 65.0413 65.1217 66.7093 67.0842 67.4100 68.5438 69.1538 69.5805 69.9079 70.0844 71.2944 72.5245 72.6228 73.6555 74.3307 74.4568 75.1645 75.8426 77.1136 81.1528 82.5908 87.7945 88.8919 89.1388 270.4054 687.1141 687.7621 691.3703 692.4305 693.5882 695.8191 696.9498 699.0450 890.4151 891.1439 899.0133 -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 0.700562 -0.395690 -0.398324 -0.404208 -0.820974 0.522157 0.526712 0.477116 0.480567 -0.937725 0.467006 -0.903712 0.480248 0.473290 0.473484 -0.891025 0.475302 -0.852429 0.484823 -0.908924 0.454199 0.460978 -0.872980 0.468357 0.474470 -0.939096 0.448751 0.457062 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 4.2994 9.3957 9.3983 9.4042 8.8210 0.4778 0.4733 0.5229 0.5194 8.9377 0.5330 8.9037 0.5198 0.5267 0.5265 8.8910 0.5247 8.8524 0.5152 8.9089 0.5458 0.5390 8.8730 0.5316 0.5255 8.9391 0.5512 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 0.7006 -0.3957 -0.3983 -0.4042 -0.8210 0.5222 0.5267 0.4771 0.4806 -0.9377 0.4670 -0.9037 0.4802 0.4733 0.4735 -0.8910 0.4753 -0.8524 0.4848 -0.9089 0.4542 0.4610 -0.8730 0.4684 0.4745 -0.9391 0.4488 0.4571 3.6683 1.0022 0.9963 1.0036 1.8054 0.7487 0.7384 0.7950 0.7571 1.6351 0.8132 1.6685 0.7920 0.7978 0.7620 1.7077 0.7589 1.7452 0.7502 1.6295 0.7923 0.8057 1.6854 0.7790 0.7618 1.6092 0.8228 0.8141 3.6683 1.0022 0.9963 1.0036 1.8054 0.7487 0.7384 0.7950 0.7571 1.6351 0.8132 1.6685 0.7920 0.7978 0.7620 1.7077 0.7589 1.7452 0.7502 1.6295 0.7923 0.8057 1.6854 0.7790 0.7618 1.6092 0.8228 0.8141 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9579 0.9628 0.9051 0.7774 0.5181 0.4520 0.2253 0.2811 0.6321 0.1595 0.7449 0.6232 0.6670 0.1885 0.6378 0.7594 0.1516 0.1279 0.7576 0.1263 0.7485 0.1018 0.7557 0.7025 0.1343 0.7432 0.7571 0.6878 0.6869 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 17 21 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011737044 -934.230749865926 -4.47974 4.08571 -0.39403 20.41553 -18.81965 1.59589 -0.90216 -0.33079 -1.23294 2.05482 5.22293 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:.3993,-1.8188,.1553;-.7352,-2.5769,-.0996;1.5012,-2.6246,.418;.6733,-1.0079,-.9576;.1468,-.9974,1.3768;.9693,-.4809,1.7113;-.6999,-.3415,1.3958;1.9968,2.0288,-.5348;-3.151,-1.3934,-.6148;-1.7804,.5229,1.4816;-1.4771,1.371,1.0584;2.1701,.3262,2.14;2.142,1.0863,1.5089;-2.4489,.167,.8585;2.9489,-.1839,1.8904;1.8294,2.3214,.3927;2.3582,3.1165,.5171;-3.3775,-.4603,-.535;-4.3406,-.435,-.508;-1.5842,1.1177,-2.1084;-.7977,.5646,-2.0645;-2.264,.5933,-1.6516;2.0942,1.4774,-2.1568;1.9188,.5359,-2.0487;1.2787,1.8223,-2.5367;-.9372,2.6774,.1496;-1.1284,2.2559,-.7112;.0331,2.6208,.2438; 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 943.1146792969 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 1.926e-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 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3993,-1.8188,.1553;-.7352,-2.5769,-.0996;1.5012,-2.6246,.418;.6733,-1.0079,-.9576;.1468,-.9974,1.3768;.9693,-.4809,1.7113;-.6999,-.3415,1.3958;1.9968,2.0288,-.5348;-3.151,-1.3934,-.6148;-1.7804,.5229,1.4816;-1.4771,1.371,1.0584;2.1701,.3262,2.14;2.142,1.0863,1.5089;-2.4489,.167,.8585;2.9489,-.1839,1.8904;1.8294,2.3214,.3927;2.3582,3.1165,.5171;-3.3775,-.4603,-.535;-4.3406,-.435,-.508;-1.5842,1.1177,-2.1084;-.7977,.5646,-2.0645;-2.264,.5933,-1.6516;2.0942,1.4774,-2.1568;1.9188,.5359,-2.0487;1.2787,1.8223,-2.5367;-.9372,2.6774,.1496;-1.1284,2.2559,-.7112;.0331,2.6208,.2438; 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 1980 GEPOL Volume 1276.4268 GEPOL Surface-area 946.6442 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31315110 943.11467930 -1877.42783039 -3173.96502669 1296.53719630 -0.08613769 -1862.82601003 928.51285894 2.00624686 55.999940905717 55.999940905717 111.999881811435 -59.250925016479 -5.081475084118 -64.332400100597 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 -681.7010 -681.5822 -681.5145 -530.9438 -530.8494 -530.6278 -530.5322 -530.5079 -530.3654 -530.1814 -529.9249 -192.1860 -35.6338 -34.3278 -34.2940 -31.3138 -30.8208 -30.7678 -30.4707 -30.3264 -30.1271 -30.0008 -29.6243 -17.6313 -17.1749 -16.4818 -16.3408 -16.3079 -16.2611 -16.1057 -16.0194 -15.8518 -15.7622 -15.2473 -14.9710 -13.5674 -13.2976 -13.1480 -12.9130 -12.8550 -12.5547 -12.4849 -12.3337 -12.1564 -12.0897 -11.8591 -11.7442 -11.4929 -11.2816 -10.6180 -10.4285 -10.3851 -10.3227 -10.1844 -10.0669 -9.8340 2.4693 3.4271 4.0110 4.7815 5.3056 5.7217 6.0092 6.1761 6.8994 7.0549 7.6491 7.9267 8.1277 8.2726 8.7057 9.1777 9.2781 9.6547 10.2827 10.6346 11.6526 12.8172 13.9164 14.8833 21.3927 22.5627 22.7161 22.9418 23.2812 23.5870 23.8443 24.4118 24.7655 25.0075 25.2126 25.6351 25.7169 26.1577 26.5591 26.7830 26.9632 27.4342 27.9638 28.2277 28.5328 28.9085 29.2675 29.6892 30.0157 30.0941 30.6084 30.7674 30.9849 31.4603 31.6410 32.0257 32.1615 32.2986 32.6392 32.7626 32.9075 33.3531 33.3785 33.6452 33.8713 33.9582 34.8218 35.0654 35.3280 36.2906 36.5170 36.5546 37.1141 37.4594 37.7127 38.2329 39.0914 40.3645 40.6554 41.2117 42.4124 45.2393 46.1946 46.3528 47.3757 47.5326 47.5826 47.8741 47.9248 48.0661 48.0759 48.1212 48.2087 48.2557 48.2869 48.3478 48.4540 48.4768 48.6836 48.7619 48.8065 48.8929 49.0519 49.1484 49.2769 49.4931 50.0764 50.9000 51.2510 51.7232 52.3432 52.6797 52.8931 53.1265 53.9750 54.4761 55.0987 55.7989 56.5946 60.7009 65.0440 65.1219 66.7098 67.0845 67.4098 68.5438 69.1540 69.5808 69.9082 70.0847 71.2948 72.5250 72.6252 73.6555 74.3307 74.4571 75.1647 75.8428 77.1136 81.1530 82.5912 87.7949 88.8923 89.1390 270.4064 687.1177 687.7633 691.3698 692.4327 693.5879 695.8194 696.9503 699.0453 890.4152 891.1446 899.0135 -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 0.700581 -0.395731 -0.398278 -0.404226 -0.820972 0.522153 0.526722 0.477115 0.480498 -0.937724 0.467003 -0.903726 0.480251 0.473274 0.473486 -0.891016 0.475297 -0.852281 0.484798 -0.908949 0.454203 0.460974 -0.873005 0.468366 0.474467 -0.939084 0.448748 0.457058 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 4.2994 9.3957 9.3983 9.4042 8.8210 0.4778 0.4733 0.5229 0.5195 8.9377 0.5330 8.9037 0.5197 0.5267 0.5265 8.8910 0.5247 8.8523 0.5152 8.9089 0.5458 0.5390 8.8730 0.5316 0.5255 8.9391 0.5513 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 0.7006 -0.3957 -0.3983 -0.4042 -0.8210 0.5222 0.5267 0.4771 0.4805 -0.9377 0.4670 -0.9037 0.4803 0.4733 0.4735 -0.8910 0.4753 -0.8523 0.4848 -0.9089 0.4542 0.4610 -0.8730 0.4684 0.4745 -0.9391 0.4487 0.4571 3.6683 1.0021 0.9964 1.0036 1.8054 0.7487 0.7384 0.7950 0.7572 1.6351 0.8132 1.6685 0.7920 0.7978 0.7620 1.7077 0.7589 1.7454 0.7502 1.6295 0.7923 0.8057 1.6853 0.7790 0.7618 1.6092 0.8228 0.8141 3.6683 1.0021 0.9964 1.0036 1.8054 0.7487 0.7384 0.7950 0.7572 1.6351 0.8132 1.6685 0.7920 0.7978 0.7620 1.7077 0.7589 1.7454 0.7502 1.6295 0.7923 0.8057 1.6853 0.7790 0.7618 1.6092 0.8228 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9579 0.9629 0.9050 0.7774 0.5181 0.4520 0.2253 0.2811 0.6321 0.1595 0.7449 0.6232 0.6670 0.1885 0.6377 0.7594 0.1516 0.1279 0.7576 0.1263 0.7486 0.1018 0.7557 0.7025 0.1343 0.7432 0.7571 0.6879 0.6869 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 17 21 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011737044 -934.230734679483 -4.47974 4.08540 -0.39434 20.41553 -18.81967 1.59587 -0.90216 -0.33075 -1.23291 2.05484 5.22298