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:.7248,-1.6224,-.1592;.3776,-.542,-.9747;-.1124,-2.6953,-.4201;2.0528,-1.9656,-.3767;.5852,-1.2534,1.2895;1.0483,-.3289,1.5361;-.3821,-1.2329,1.6375;-.253,1.5931,-2.6024;-2.2299,.8551,-2.0718;-1.7986,-1.1518,2.1454;-2.2866,-1.8576,1.7066;1.6518,.9185,1.789;1.0204,1.5721,1.3961;-2.1318,-.3138,1.7391;2.4416,.9303,1.2011;-1.1021,1.9804,-2.8364;-1.15,2.7732,-2.2933;-2.8169,.24,-1.5818;-2.3348,-.5938,-1.5757;-.138,2.5818,.6253;-.9912,2.1154,.7582;.0715,2.4313,-.3022;3.7728,.7791,.0661;3.3735,.234,-.6216;4.3906,.1832,.5018;-2.4724,1.1146,.9093;-3.2669,1.575,1.197;-2.6564,.7959,-.0125; 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 931.2194258966 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 2.060e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.022 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:.7248,-1.6224,-.1592;.3776,-.542,-.9747;-.1124,-2.6953,-.4201;2.0528,-1.9656,-.3767;.5852,-1.2534,1.2895;1.0483,-.3289,1.5361;-.3821,-1.2329,1.6375;-.253,1.5931,-2.6024;-2.2299,.8551,-2.0718;-1.7986,-1.1518,2.1454;-2.2866,-1.8576,1.7066;1.6518,.9185,1.789;1.0204,1.5721,1.3961;-2.1318,-.3138,1.7391;2.4416,.9303,1.2011;-1.1021,1.9804,-2.8364;-1.15,2.7732,-2.2933;-2.8169,.24,-1.5818;-2.3348,-.5938,-1.5757;-.138,2.5818,.6253;-.9912,2.1154,.7582;.0715,2.4313,-.3022;3.7728,.7791,.0661;3.3735,.234,-.6216;4.3906,.1832,.5018;-2.4724,1.1146,.9093;-3.2669,1.575,1.197;-2.6564,.7959,-.0125; 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 2024 GEPOL Volume 1282.2630 GEPOL Surface-area 980.6367 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -934.30721725 931.21942590 -1865.52664315 -3149.98791265 1284.46126950 -0.09084413 -1862.85287968 928.54566243 2.00620492 56.000076066749 56.000076066749 112.000152133497 -59.254903172774 -5.079665588753 -64.334568761527 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 -681.5454 -681.5365 -681.5220 -530.9801 -530.5940 -530.5778 -530.5036 -530.5004 -530.3049 -530.2352 -530.2247 -192.1101 -35.6017 -34.3068 -34.2240 -31.3259 -30.7272 -30.6309 -30.5475 -30.3598 -30.1535 -29.8931 -29.8147 -17.5240 -17.1665 -16.3882 -16.2136 -16.1772 -16.1451 -16.1409 -15.9888 -15.9440 -15.8715 -15.2107 -14.9370 -13.4652 -13.2766 -13.0241 -12.9028 -12.7846 -12.6595 -12.4870 -12.3905 -12.1676 -12.1128 -11.8328 -11.7770 -11.4285 -11.2557 -10.4056 -10.3725 -10.3538 -10.3250 -10.1577 -10.1165 -10.0525 2.4212 3.5739 3.6536 4.6121 4.9587 5.6869 5.8191 6.1819 6.7338 7.0238 7.6849 7.8367 8.0254 8.4871 8.9456 9.0094 9.5038 9.8094 10.3336 10.5103 11.5393 13.1236 14.1593 15.1657 21.5317 22.2670 22.6056 22.9133 23.4602 23.8022 23.9239 24.2247 24.5070 24.8672 25.1120 25.4381 25.6819 25.9997 26.3136 26.5031 26.9499 27.1373 27.6212 28.0746 28.3166 28.6108 29.1816 29.5988 29.8774 30.0805 30.6869 31.0277 31.1835 31.4205 31.6467 31.9086 32.1470 32.3397 32.6447 32.7005 32.9655 33.2294 33.5838 33.6808 34.0672 34.3093 34.7490 35.0530 35.4003 35.9048 36.0604 36.5569 36.6022 36.8749 37.4052 37.6417 37.8391 38.6365 39.7716 41.0069 41.8400 45.1952 46.1558 46.2145 47.1449 47.4522 47.7025 47.8244 47.9161 48.0134 48.0947 48.1180 48.2306 48.2547 48.3517 48.3727 48.4275 48.5264 48.6025 48.6986 48.7541 48.8827 49.0179 49.1520 49.2040 49.2199 49.3323 49.7358 50.5387 51.8127 52.0099 52.5830 52.7541 53.5029 53.7009 54.0582 54.8413 56.0472 57.3719 60.5893 64.9633 65.0839 67.1227 67.3848 67.8723 68.4074 68.6307 69.5998 69.8259 70.0384 71.6208 72.5492 72.6342 73.9905 74.4716 74.8310 75.4462 75.6716 76.9115 80.5315 82.8808 87.9820 89.0215 89.0371 270.3169 687.1230 688.1928 689.8558 692.1089 694.0853 696.0765 696.6450 699.0518 890.7068 891.6150 899.4804 -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 0.688858 -0.407256 -0.395793 -0.397429 -0.822583 0.523723 0.522240 0.471335 0.463507 -0.904050 0.472526 -0.939830 0.469509 0.479231 0.469502 -0.869085 0.473716 -0.909381 0.464312 -0.909495 0.465812 0.458464 -0.869705 0.473041 0.472509 -0.895919 0.475005 0.477237 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 4.3111 9.4073 9.3958 9.3974 8.8226 0.4763 0.4778 0.5287 0.5365 8.9041 0.5275 8.9398 0.5305 0.5208 0.5305 8.8691 0.5263 8.9094 0.5357 8.9095 0.5342 0.5415 8.8697 0.5270 0.5275 8.8959 0.5250 0.5228 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 0.6889 -0.4073 -0.3958 -0.3974 -0.8226 0.5237 0.5222 0.4713 0.4635 -0.9041 0.4725 -0.9398 0.4695 0.4792 0.4695 -0.8691 0.4737 -0.9094 0.4643 -0.9095 0.4658 0.4585 -0.8697 0.4730 0.4725 -0.8959 0.4750 0.4772 3.6916 0.9930 1.0025 1.0009 1.8073 0.7425 0.7494 0.7669 0.8096 1.6683 0.7629 1.6321 0.8074 0.7942 0.8047 1.6865 0.7627 1.6425 0.7729 1.6401 0.8055 0.7825 1.6867 0.7677 0.7611 1.7039 0.7594 0.7971 3.6916 0.9930 1.0025 1.0009 1.8073 0.7425 0.7494 0.7669 0.8096 1.6683 0.7629 1.6321 0.8074 0.7942 0.8047 1.6865 0.7627 1.6425 0.7729 1.6401 0.8055 0.7825 1.6867 0.7677 0.7611 1.7039 0.7594 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9330 0.9649 0.9531 0.7643 0.4682 0.5165 0.2713 0.2279 0.7561 0.1449 0.6644 0.7601 0.6344 0.6394 0.6537 0.1660 0.1573 0.1498 0.7570 0.7641 0.1780 0.6732 0.7618 0.1318 0.7505 0.7626 0.7576 0.6143 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 17 18 17 27 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011296878 -934.229625748788 -8.25118 6.98503 -1.26614 17.40809 -15.47685 1.93124 3.56346 -4.03815 -0.47469 2.35757 5.99246 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:.7281,-1.6287,-.163;.3704,-.5552,-.9827;-.0975,-2.7137,-.4171;2.0615,-1.9581,-.3788;.584,-1.2551,1.2845;1.0436,-.3287,1.5315;-.3841,-1.2366,1.6313;-.2521,1.5909,-2.5969;-2.2329,.8554,-2.07;-1.7977,-1.1499,2.145;-2.2901,-1.8558,1.7113;1.6477,.9179,1.7891;1.0198,1.5726,1.3935;-2.1311,-.3129,1.737;2.4398,.9282,1.2037;-1.101,1.9783,-2.8348;-1.1507,2.7744,-2.2954;-2.8189,.2403,-1.5783;-2.3358,-.5926,-1.5698;-.1389,2.5803,.6284;-.9916,2.1153,.7562;.0683,2.4383,-.3009;3.7702,.7802,.0675;3.3724,.2332,-.6183;4.3907,.1869,.5041;-2.4705,1.1178,.9105;-3.2651,1.5784,1.1998;-2.6508,.8144,-.0176; 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 930.8865347021 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 2.059e-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 0.023 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:.7281,-1.6287,-.163;.3704,-.5552,-.9827;-.0975,-2.7137,-.4171;2.0615,-1.9581,-.3788;.584,-1.2551,1.2845;1.0436,-.3287,1.5315;-.3841,-1.2366,1.6313;-.2521,1.5909,-2.5969;-2.2329,.8554,-2.07;-1.7977,-1.1499,2.145;-2.2901,-1.8558,1.7113;1.6477,.9179,1.7891;1.0198,1.5726,1.3935;-2.1311,-.3129,1.737;2.4398,.9282,1.2037;-1.101,1.9783,-2.8348;-1.1507,2.7744,-2.2954;-2.8189,.2403,-1.5783;-2.3358,-.5926,-1.5698;-.1389,2.5803,.6284;-.9916,2.1153,.7562;.0683,2.4383,-.3009;3.7702,.7802,.0675;3.3724,.2332,-.6183;4.3907,.1869,.5041;-2.4705,1.1178,.9105;-3.2651,1.5784,1.1998;-2.6508,.8144,-.0176; 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 2023 GEPOL Volume 1282.1781 GEPOL Surface-area 980.0953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30722432 930.88653470 -1865.19375903 -3149.32921788 1284.13545885 -0.09117355 -1862.84780500 928.54058067 2.00621044 56.000079398528 56.000079398528 112.000158797056 -59.254320974802 -5.079619506558 -64.333940481360 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 -681.5481 -681.5381 -681.5296 -530.9802 -530.6007 -530.5752 -530.5069 -530.5050 -530.3013 -530.2376 -530.2156 -192.1229 -35.5950 -34.3019 -34.2281 -31.3216 -30.7244 -30.6303 -30.5424 -30.3645 -30.1566 -29.8926 -29.8156 -17.5253 -17.1592 -16.3792 -16.2155 -16.1731 -16.1452 -16.1415 -15.9902 -15.9477 -15.8703 -15.2078 -14.9345 -13.4664 -13.2770 -13.0258 -12.9011 -12.7809 -12.6594 -12.4866 -12.3921 -12.1650 -12.1164 -11.8353 -11.7805 -11.4330 -11.2553 -10.4060 -10.3734 -10.3537 -10.3215 -10.1553 -10.1208 -10.0533 2.4186 3.5775 3.6517 4.6144 4.9563 5.6861 5.8208 6.1771 6.7364 7.0135 7.6851 7.8295 8.0193 8.4921 8.9472 9.0181 9.5144 9.8221 10.3278 10.5144 11.5259 13.1100 14.1412 15.1363 21.5231 22.2711 22.6102 22.9153 23.4487 23.7975 23.9306 24.2176 24.5059 24.8612 25.1134 25.4522 25.6840 26.0014 26.3043 26.5062 26.9383 27.1382 27.6147 28.0671 28.3151 28.6211 29.1826 29.6063 29.8728 30.0855 30.7070 31.0272 31.2165 31.4253 31.6369 31.9090 32.1656 32.3299 32.6300 32.6934 32.9738 33.2421 33.5806 33.6700 34.0482 34.2833 34.7389 35.0722 35.3851 35.9171 36.0426 36.5703 36.5834 36.8526 37.3921 37.6535 37.8487 38.6856 39.7950 41.0099 41.8523 45.2002 46.1097 46.1870 47.1546 47.4530 47.6957 47.8238 47.9123 48.0099 48.0954 48.1193 48.2381 48.2503 48.3518 48.3724 48.4258 48.5138 48.6005 48.6967 48.7486 48.8984 49.0149 49.1421 49.1700 49.1923 49.3161 49.7442 50.5418 51.8325 52.0166 52.5880 52.7409 53.5017 53.6860 54.0392 54.8213 56.0052 57.3345 60.5543 64.9703 65.0549 67.1082 67.3350 67.9163 68.3916 68.6602 69.6039 69.8102 70.0191 71.6517 72.5233 72.6494 74.0482 74.4455 74.8204 75.4497 75.7159 76.9234 80.5152 82.8372 87.9699 88.9818 88.9970 270.2774 687.1187 688.2097 689.8693 692.1297 694.0892 696.0930 696.6591 699.0586 890.6849 891.5716 899.4545 -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 0.691030 -0.406804 -0.396620 -0.398661 -0.822833 0.523501 0.522260 0.471402 0.463657 -0.904025 0.472588 -0.940080 0.469703 0.479188 0.469375 -0.869256 0.473825 -0.909313 0.464311 -0.909540 0.465963 0.458439 -0.869817 0.472943 0.472505 -0.896037 0.475039 0.477257 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 4.3090 9.4068 9.3966 9.3987 8.8228 0.4765 0.4777 0.5286 0.5363 8.9040 0.5274 8.9401 0.5303 0.5208 0.5306 8.8693 0.5262 8.9093 0.5357 8.9095 0.5340 0.5416 8.8698 0.5271 0.5275 8.8960 0.5250 0.5227 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 0.6910 -0.4068 -0.3966 -0.3987 -0.8228 0.5235 0.5223 0.4714 0.4637 -0.9040 0.4726 -0.9401 0.4697 0.4792 0.4694 -0.8693 0.4738 -0.9093 0.4643 -0.9095 0.4660 0.4584 -0.8698 0.4729 0.4725 -0.8960 0.4750 0.4773 3.6887 0.9939 1.0015 0.9995 1.8069 0.7428 0.7494 0.7669 0.8094 1.6683 0.7628 1.6318 0.8072 0.7943 0.8048 1.6862 0.7625 1.6427 0.7730 1.6400 0.8055 0.7824 1.6866 0.7680 0.7612 1.7038 0.7594 0.7971 3.6887 0.9939 1.0015 0.9995 1.8069 0.7428 0.7494 0.7669 0.8094 1.6683 0.7628 1.6318 0.8072 0.7943 0.8048 1.6862 0.7625 1.6427 0.7730 1.6400 0.8055 0.7824 1.6866 0.7680 0.7612 1.7038 0.7594 0.7971 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9339 0.9641 0.9508 0.7642 0.4681 0.5162 0.2715 0.2281 0.7559 0.1447 0.6644 0.7601 0.6345 0.6390 0.6537 0.1663 0.1572 0.1499 0.7570 0.7641 0.1783 0.6728 0.7620 0.1324 0.7503 0.7626 0.7576 0.6139 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 17 18 17 27 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011291734 -934.229645405690 -8.29366 7.01455 -1.27911 17.48967 -15.52469 1.96498 3.58291 -4.06521 -0.48231 2.39371 6.08434 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:.7281,-1.6287,-.163;.3704,-.5552,-.9827;-.0975,-2.7137,-.4171;2.0615,-1.9581,-.3788;.584,-1.2551,1.2845;1.0436,-.3287,1.5315;-.3841,-1.2366,1.6313;-.2521,1.5909,-2.5969;-2.2329,.8554,-2.07;-1.7977,-1.1499,2.145;-2.2901,-1.8558,1.7113;1.6477,.9179,1.7891;1.0198,1.5726,1.3935;-2.1311,-.3129,1.737;2.4398,.9282,1.2037;-1.101,1.9783,-2.8348;-1.1507,2.7744,-2.2954;-2.8189,.2403,-1.5783;-2.3358,-.5926,-1.5698;-.1389,2.5803,.6284;-.9916,2.1153,.7562;.0683,2.4383,-.3009;3.7702,.7802,.0675;3.3724,.2332,-.6183;4.3907,.1869,.5041;-2.4705,1.1178,.9105;-3.2651,1.5784,1.1998;-2.6508,.8144,-.0176; 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 930.8865347021 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 2.059e-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 0.022 sec Total time needed 0.037 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:.7281,-1.6287,-.163;.3704,-.5552,-.9827;-.0975,-2.7137,-.4171;2.0615,-1.9581,-.3788;.584,-1.2551,1.2845;1.0436,-.3287,1.5315;-.3841,-1.2366,1.6313;-.2521,1.5909,-2.5969;-2.2329,.8554,-2.07;-1.7977,-1.1499,2.145;-2.2901,-1.8558,1.7113;1.6477,.9179,1.7891;1.0198,1.5726,1.3935;-2.1311,-.3129,1.737;2.4398,.9282,1.2037;-1.101,1.9783,-2.8348;-1.1507,2.7744,-2.2954;-2.8189,.2403,-1.5783;-2.3358,-.5926,-1.5698;-.1389,2.5803,.6284;-.9916,2.1153,.7562;.0683,2.4383,-.3009;3.7702,.7802,.0675;3.3724,.2332,-.6183;4.3907,.1869,.5041;-2.4705,1.1178,.9105;-3.2651,1.5784,1.1998;-2.6508,.8144,-.0176; 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 2023 GEPOL Volume 1282.1781 GEPOL Surface-area 980.0953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30720165 930.88653470 -1865.19373636 -3149.32773936 1284.13400300 -0.09117326 -1862.84632852 928.53912687 2.00621199 56.000079395941 56.000079395941 112.000158791881 -59.254280565095 -5.079618313457 -64.333898878552 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 -681.5440 -681.5369 -681.5300 -530.9767 -530.5934 -530.5765 -530.5054 -530.4985 -530.2995 -530.2383 -530.2250 -192.1219 -35.5942 -34.3007 -34.2279 -31.3206 -30.7230 -30.6302 -30.5407 -30.3654 -30.1571 -29.8919 -29.8163 -17.5245 -17.1582 -16.3782 -16.2144 -16.1712 -16.1455 -16.1412 -15.9909 -15.9493 -15.8698 -15.2072 -14.9336 -13.4660 -13.2766 -13.0255 -12.9003 -12.7801 -12.6588 -12.4864 -12.3921 -12.1647 -12.1159 -11.8344 -11.7804 -11.4324 -11.2546 -10.4055 -10.3715 -10.3535 -10.3204 -10.1549 -10.1205 -10.0553 2.4187 3.5775 3.6519 4.6146 4.9565 5.6862 5.8210 6.1775 6.7367 7.0137 7.6854 7.8297 8.0196 8.4922 8.9475 9.0181 9.5146 9.8222 10.3283 10.5149 11.5267 13.1106 14.1419 15.1369 21.5232 22.2714 22.6106 22.9157 23.4487 23.7978 23.9308 24.2178 24.5056 24.8615 25.1136 25.4522 25.6843 26.0015 26.3043 26.5063 26.9384 27.1381 27.6147 28.0673 28.3150 28.6213 29.1827 29.6072 29.8733 30.0858 30.7075 31.0274 31.2169 31.4255 31.6379 31.9093 32.1659 32.3304 32.6303 32.6938 32.9741 33.2431 33.5812 33.6706 34.0485 34.2835 34.7392 35.0726 35.3856 35.9176 36.0424 36.5703 36.5837 36.8530 37.3926 37.6536 37.8487 38.6859 39.7951 41.0103 41.8530 45.2009 46.1102 46.1877 47.1554 47.4533 47.6961 47.8239 47.9129 48.0103 48.0945 48.1197 48.2389 48.2508 48.3528 48.3732 48.4264 48.5137 48.6001 48.6951 48.7490 48.8989 49.0151 49.1427 49.1708 49.1926 49.3159 49.7446 50.5418 51.8330 52.0170 52.5888 52.7412 53.5022 53.6865 54.0396 54.8207 56.0058 57.3347 60.5552 64.9700 65.0565 67.1088 67.3357 67.9152 68.3915 68.6603 69.6052 69.8107 70.0198 71.6518 72.5249 72.6492 74.0469 74.4456 74.8207 75.4508 75.7159 76.9241 80.5159 82.8382 87.9704 88.9828 88.9976 270.2783 687.1225 688.2087 689.8711 692.1280 694.0889 696.0951 696.6598 699.0611 890.6855 891.5741 899.4557 -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 0.691009 -0.406817 -0.396595 -0.398664 -0.822793 0.523481 0.522245 0.471359 0.463650 -0.904019 0.472584 -0.940057 0.469710 0.479175 0.469367 -0.869162 0.473788 -0.909332 0.464322 -0.909665 0.466007 0.458484 -0.869835 0.472955 0.472507 -0.895936 0.475001 0.477228 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 4.3090 9.4068 9.3966 9.3987 8.8228 0.4765 0.4778 0.5286 0.5363 8.9040 0.5274 8.9401 0.5303 0.5208 0.5306 8.8692 0.5262 8.9093 0.5357 8.9097 0.5340 0.5415 8.8698 0.5270 0.5275 8.8959 0.5250 0.5228 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 0.6910 -0.4068 -0.3966 -0.3987 -0.8228 0.5235 0.5222 0.4714 0.4637 -0.9040 0.4726 -0.9401 0.4697 0.4792 0.4694 -0.8692 0.4738 -0.9093 0.4643 -0.9097 0.4660 0.4585 -0.8698 0.4730 0.4725 -0.8959 0.4750 0.4772 3.6887 0.9938 1.0016 0.9995 1.8069 0.7428 0.7494 0.7669 0.8094 1.6684 0.7628 1.6318 0.8072 0.7943 0.8048 1.6863 0.7626 1.6427 0.7730 1.6399 0.8054 0.7824 1.6866 0.7679 0.7612 1.7040 0.7594 0.7971 3.6887 0.9938 1.0016 0.9995 1.8069 0.7428 0.7494 0.7669 0.8094 1.6684 0.7628 1.6318 0.8072 0.7943 0.8048 1.6863 0.7626 1.6427 0.7730 1.6399 0.8054 0.7824 1.6866 0.7679 0.7612 1.7040 0.7594 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9338 0.9641 0.9508 0.7642 0.4681 0.5162 0.2715 0.2281 0.7559 0.1448 0.6643 0.7601 0.6345 0.6390 0.6537 0.1663 0.1572 0.1499 0.7570 0.7641 0.1783 0.6727 0.7620 0.1324 0.7503 0.7626 0.7576 0.6139 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 17 18 17 27 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011291734 -934.229622735995 -8.29366 7.01450 -1.27916 17.48967 -15.52499 1.96468 3.58291 -4.06522 -0.48232 2.39350 6.08380