Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1152,-.5121,-.3275;-1.1417,-1.2803,-1.5279;-2.4161,-.4911,.2066;-.2835,-1.2099,.5814;-.6177,.8029,-.6145;-1.1265,1.5391,-.2046;2.1982,.8014,.961;.2849,.6197,-3.5467;2.0357,-.1045,-2.451;1.0373,-3.0915,-1.9716;.2327,-2.5632,-1.8726;.2738,.4779,3.263;.793,.93,2.5592;1.2815,-3.3066,-1.0655;.1747,-.4194,2.9292;.8009,1.111,-2.9001;.2605,1.0663,-2.0812;1.6524,1.589,1.1765;.9182,1.5138,.5491;2.6725,-.8055,-2.1984;2.1479,-1.6277,-2.2203;-1.812,2.8781,.6503;-1.0215,3.391,.8468;-2.0077,2.3989,1.4891;-2.2638,1.389,2.8736;-2.7023,.6421,2.4537;-1.3487,1.0667,3.0445;2.8907,-.7715,.5044;2.1121,-1.2839,.7458;2.8534,-.7429,-.481; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.1588698057 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 2.161e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.053 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1152,-.5121,-.3275;-1.1417,-1.2803,-1.5279;-2.4161,-.4911,.2066;-.2835,-1.2099,.5814;-.6177,.8029,-.6145;-1.1265,1.5391,-.2046;2.1982,.8014,.961;.2849,.6197,-3.5467;2.0357,-.1045,-2.451;1.0373,-3.0915,-1.9716;.2327,-2.5632,-1.8726;.2738,.4779,3.263;.793,.93,2.5592;1.2815,-3.3066,-1.0655;.1747,-.4194,2.9292;.8009,1.111,-2.9001;.2605,1.0663,-2.0812;1.6524,1.589,1.1765;.9182,1.5138,.5491;2.6725,-.8055,-2.1984;2.1479,-1.6277,-2.2203;-1.812,2.8781,.6503;-1.0215,3.391,.8468;-2.0077,2.3989,1.4891;-2.2638,1.389,2.8736;-2.7023,.6421,2.4537;-1.3487,1.0667,3.0445;2.8907,-.7715,.5044;2.1121,-1.2839,.7458;2.8534,-.7429,-.481; 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 2143 GEPOL Volume 1385.6826 GEPOL Surface-area 1018.8053 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14513698 1067.15886981 -2077.30400678 -3543.69479627 1466.39078949 -0.12786103 -2014.10056233 1003.95542536 2.00616533 60.999963973041 60.999963973041 121.999927946083 -64.224160177799 -5.524041260319 -69.748201438118 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2957 -681.1910 -681.1715 -530.2512 -530.0315 -530.0217 -530.0186 -529.9577 -529.9208 -529.8686 -529.7074 -529.5056 -191.5357 -35.1371 -33.8681 -33.7798 -30.3445 -30.2798 -30.1202 -30.0653 -29.9107 -29.7748 -29.5439 -29.3636 -29.1202 -16.9360 -15.9531 -15.9038 -15.8612 -15.7547 -15.7358 -15.7067 -15.5767 -15.5003 -15.3946 -14.7342 -14.6326 -13.1361 -12.8699 -12.7447 -12.6146 -12.5292 -12.3673 -12.2792 -12.2246 -12.1088 -12.0205 -11.9078 -11.5312 -11.5043 -11.1284 -10.5382 -10.0753 -9.9663 -9.9331 -9.8728 -9.8354 -9.7666 -9.7592 -9.6583 -9.4691 2.7454 3.6331 4.1892 4.8497 4.8953 5.9904 6.2670 6.5989 6.8553 7.2156 7.7548 8.1581 8.5104 8.6825 8.9175 9.1877 9.2003 9.5240 9.8496 10.1031 10.9519 13.2915 13.5115 14.6142 15.2647 22.4086 22.7545 22.9902 23.2850 23.6074 23.9506 24.3256 24.5099 24.8976 25.4579 25.5490 25.8031 26.0800 26.4558 26.5305 26.7557 27.0042 27.2551 27.5436 27.8381 27.9576 28.2152 28.4331 28.9157 29.0706 29.4110 29.4894 29.9307 30.4537 30.8318 31.1077 31.3155 31.4704 31.8676 32.2019 32.3054 32.3670 32.6070 32.9373 33.3584 33.5542 33.8425 33.8871 34.4124 34.6560 35.0254 35.3539 35.7018 36.2562 36.7870 37.1438 37.8852 37.9302 38.2067 38.9156 39.5988 39.9758 40.7770 41.1434 42.1984 42.7482 44.8744 46.2623 46.5656 47.2835 47.8890 47.9797 48.0195 48.2407 48.2909 48.3478 48.4902 48.5596 48.7009 48.7659 48.7800 48.8482 48.8944 48.9498 49.0058 49.0600 49.1595 49.2127 49.2756 49.3824 49.4090 49.5787 49.7188 50.2438 50.5081 51.1113 51.3960 51.6403 52.0481 52.4557 52.9629 53.2123 53.7712 54.3647 54.5479 54.9781 55.6805 56.7340 57.8201 64.0342 66.0571 66.3772 67.4615 67.7764 68.0849 68.6689 69.0484 69.2403 69.7655 70.7208 70.9735 72.1088 73.7324 74.2694 74.4777 74.8442 75.0324 75.1226 75.3708 75.5928 76.9784 85.0592 87.2888 89.0947 89.4649 271.0538 688.1467 689.3816 690.5351 692.1383 693.7172 695.3076 696.0114 696.4627 697.5227 890.4258 891.0317 898.5216 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.667828 -0.429481 -0.418981 -0.423619 -0.802384 0.479944 0.450732 0.454841 0.448333 -0.898595 0.467793 -0.915730 0.455425 0.461860 0.453992 -0.918481 0.475742 -0.934149 0.447923 -0.948662 0.445195 -0.915384 0.458270 0.459194 -0.916868 0.455958 0.459543 -0.924254 0.449186 0.454828 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3322 9.4295 9.4190 9.4236 8.8024 0.5201 0.5493 0.5452 0.5517 8.8986 0.5322 8.9157 0.5446 0.5381 0.5460 8.9185 0.5243 8.9341 0.5521 8.9487 0.5548 8.9154 0.5417 0.5408 8.9169 0.5440 0.5405 8.9243 0.5508 0.5452 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6678 -0.4295 -0.4190 -0.4236 -0.8024 0.4799 0.4507 0.4548 0.4483 -0.8986 0.4678 -0.9157 0.4554 0.4619 0.4540 -0.9185 0.4757 -0.9341 0.4479 -0.9487 0.4452 -0.9154 0.4583 0.4592 -0.9169 0.4560 0.4595 -0.9243 0.4492 0.4548 3.7088 0.9697 0.9772 0.9750 1.8382 0.7915 0.8250 0.7784 0.8278 1.6440 0.7967 1.6281 0.8224 0.7732 0.7867 1.6261 0.7966 1.6097 0.8158 1.5901 0.8258 1.6294 0.7752 0.8165 1.6280 0.7846 0.8164 1.6142 0.7954 0.8238 3.7088 0.9697 0.9772 0.9750 1.8382 0.7915 0.8250 0.7784 0.8278 1.6440 0.7967 1.6281 0.8224 0.7732 0.7867 1.6261 0.7966 1.6097 0.8158 1.5901 0.8258 1.6294 0.7752 0.8165 1.6280 0.7846 0.8164 1.6142 0.7954 0.8238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8457 0.9206 0.8879 0.9435 0.6155 0.1339 0.1659 0.6729 0.1531 0.7769 0.1519 0.6764 0.7065 0.7704 0.1329 0.6584 0.7665 0.1596 0.1644 0.6570 0.7205 0.6927 0.1695 0.7736 0.6539 0.1615 0.7647 0.6569 0.7634 0.6546 0 1 0 2 0 3 0 4 4 5 4 16 5 21 6 17 6 27 7 15 8 15 8 19 9 10 9 13 9 20 11 12 11 14 11 26 12 17 15 16 17 18 19 20 19 29 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.012960502 -1010.054766842517 11.32405 -12.00603 -0.68198 6.93332 -7.92659 -0.99327 2.68426 -2.56439 0.11987 1.21081 3.07763 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1159,-.5111,-.3275;-1.1414,-1.2778,-1.5284;-2.4169,-.4918,.2062;-.2835,-1.2087,.5807;-.6193,.8049,-.6134;-1.1289,1.5405,-.2041;2.1981,.8005,.9593;.2861,.623,-3.5459;2.0379,-.1055,-2.4478;1.036,-3.0935,-1.971;.2331,-2.5625,-1.8737;.2757,.4807,3.2612;.7924,.9303,2.5542;1.2797,-3.3063,-1.0643;.1769,-.418,2.9304;.8036,1.1109,-2.8977;.2621,1.0676,-2.0795;1.6529,1.5895,1.1717;.9178,1.5107,.5459;2.6741,-.8084,-2.1986;2.1472,-1.6292,-2.2192;-1.8166,2.8791,.6528;-1.0284,3.3963,.8472;-2.006,2.3985,1.4919;-2.2666,1.3853,2.876;-2.6981,.6376,2.4503;-1.3487,1.0695,3.0436;2.8923,-.773,.5043;2.1148,-1.2865,.7478;2.8532,-.7458,-.4811; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.0376380504 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 2.161e-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 0.018 sec Total time needed 0.030 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1159,-.5111,-.3275;-1.1414,-1.2778,-1.5284;-2.4169,-.4918,.2062;-.2835,-1.2087,.5807;-.6193,.8049,-.6134;-1.1289,1.5405,-.2041;2.1981,.8005,.9593;.2861,.623,-3.5459;2.0379,-.1055,-2.4478;1.036,-3.0935,-1.971;.2331,-2.5625,-1.8737;.2757,.4807,3.2612;.7924,.9303,2.5542;1.2797,-3.3063,-1.0643;.1769,-.418,2.9304;.8036,1.1109,-2.8977;.2621,1.0676,-2.0795;1.6529,1.5895,1.1717;.9178,1.5107,.5459;2.6741,-.8084,-2.1986;2.1472,-1.6292,-2.2192;-1.8166,2.8791,.6528;-1.0284,3.3963,.8472;-2.006,2.3985,1.4919;-2.2666,1.3853,2.876;-2.6981,.6376,2.4503;-1.3487,1.0695,3.0436;2.8923,-.773,.5043;2.1148,-1.2865,.7478;2.8532,-.7458,-.4811; 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 2142 GEPOL Volume 1385.7844 GEPOL Surface-area 1018.8044 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14512330 1067.03763805 -2077.18276135 -3543.43202857 1466.24926722 -0.12796822 -2014.09985595 1003.95473265 2.00616601 60.999967101043 60.999967101043 121.999934202086 -64.223971491909 -5.523959077466 -69.747930569374 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2962 -681.1940 -681.1710 -530.2524 -530.0330 -530.0239 -530.0206 -529.9594 -529.9211 -529.8671 -529.7087 -529.5071 -191.5363 -35.1394 -33.8701 -33.7808 -30.3447 -30.2810 -30.1208 -30.0648 -29.9101 -29.7765 -29.5457 -29.3640 -29.1217 -16.9373 -15.9540 -15.9042 -15.8560 -15.7517 -15.7343 -15.7049 -15.5769 -15.4992 -15.3954 -14.7357 -14.6346 -13.1357 -12.8687 -12.7437 -12.6144 -12.5283 -12.3699 -12.2790 -12.2260 -12.1107 -12.0248 -11.9104 -11.5323 -11.5058 -11.1291 -10.5384 -10.0765 -9.9651 -9.9337 -9.8744 -9.8346 -9.7704 -9.7606 -9.6600 -9.4702 2.7432 3.6317 4.1868 4.8529 4.8922 5.9897 6.2604 6.5945 6.8554 7.2168 7.7488 8.1598 8.5120 8.6805 8.9158 9.1858 9.2032 9.5202 9.8463 10.1013 10.9488 13.2966 13.5076 14.6169 15.2671 22.4204 22.7552 22.9902 23.2845 23.6096 23.9425 24.3268 24.5092 24.8971 25.4602 25.5515 25.8103 26.0812 26.4613 26.5315 26.7596 27.0081 27.2562 27.5460 27.8423 27.9575 28.2200 28.4333 28.9136 29.0716 29.4021 29.4894 29.9297 30.4517 30.8376 31.1007 31.3128 31.4671 31.8692 32.1968 32.2912 32.3639 32.6057 32.9330 33.3568 33.5554 33.8430 33.8833 34.4083 34.6546 35.0226 35.3506 35.7013 36.2525 36.7819 37.1486 37.8896 37.9353 38.2019 38.9169 39.6056 40.0009 40.7875 41.1167 42.2003 42.7602 44.8764 46.2663 46.5653 47.2801 47.8867 47.9795 48.0178 48.2390 48.2877 48.3443 48.4904 48.5586 48.7009 48.7674 48.7821 48.8484 48.8951 48.9499 49.0124 49.0564 49.1545 49.2134 49.2800 49.3840 49.4132 49.5814 49.7184 50.2387 50.5061 51.1141 51.3898 51.6476 52.0414 52.4591 52.9588 53.2200 53.7782 54.3717 54.5506 54.9859 55.6857 56.7330 57.8238 64.0227 66.0584 66.3834 67.4633 67.7722 68.0822 68.6585 69.0595 69.2491 69.7703 70.7092 70.9674 72.1039 73.7220 74.2834 74.4681 74.8154 75.0170 75.0954 75.3409 75.5865 76.9648 85.0563 87.2932 89.0983 89.4689 271.0541 688.1455 689.3756 690.5324 692.1335 693.7164 695.3086 696.0152 696.4634 697.5108 890.4320 891.0346 898.5282 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.667912 -0.429236 -0.418905 -0.423537 -0.802446 0.479818 0.450617 0.454868 0.448387 -0.898535 0.467762 -0.915692 0.455304 0.461873 0.453958 -0.918430 0.475753 -0.934304 0.447989 -0.948536 0.445121 -0.915245 0.458256 0.458979 -0.916852 0.455900 0.459433 -0.924181 0.449194 0.454774 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3321 9.4292 9.4189 9.4235 8.8024 0.5202 0.5494 0.5451 0.5516 8.8985 0.5322 8.9157 0.5447 0.5381 0.5460 8.9184 0.5242 8.9343 0.5520 8.9485 0.5549 8.9152 0.5417 0.5410 8.9169 0.5441 0.5406 8.9242 0.5508 0.5452 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6679 -0.4292 -0.4189 -0.4235 -0.8024 0.4798 0.4506 0.4549 0.4484 -0.8985 0.4678 -0.9157 0.4553 0.4619 0.4540 -0.9184 0.4758 -0.9343 0.4480 -0.9485 0.4451 -0.9152 0.4583 0.4590 -0.9169 0.4559 0.4594 -0.9242 0.4492 0.4548 3.7087 0.9700 0.9773 0.9751 1.8382 0.7916 0.8251 0.7784 0.8277 1.6440 0.7967 1.6280 0.8225 0.7732 0.7866 1.6262 0.7965 1.6095 0.8159 1.5903 0.8259 1.6294 0.7752 0.8167 1.6279 0.7848 0.8165 1.6142 0.7953 0.8238 3.7087 0.9700 0.9773 0.9751 1.8382 0.7916 0.8251 0.7784 0.8277 1.6440 0.7967 1.6280 0.8225 0.7732 0.7866 1.6262 0.7965 1.6095 0.8159 1.5903 0.8259 1.6294 0.7752 0.8167 1.6279 0.7848 0.8165 1.6142 0.7953 0.8238 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8462 0.9204 0.8883 0.9427 0.6160 0.1337 0.1656 0.6731 0.1530 0.7769 0.1518 0.6765 0.7066 0.7704 0.1329 0.6584 0.7666 0.1593 0.1645 0.6571 0.7201 0.6927 0.1696 0.7737 0.6543 0.1613 0.7646 0.6573 0.7636 0.6545 0 1 0 2 0 3 0 4 4 5 4 16 5 21 6 17 6 27 7 15 8 15 8 19 9 10 9 13 9 20 11 12 11 14 11 26 12 17 15 16 17 18 19 20 19 29 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.012959600 -1010.054784739726 11.33049 -12.00810 -0.67761 6.92939 -7.91767 -0.98827 2.68521 -2.57088 0.11432 1.20370 3.05957 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1159,-.5111,-.3275;-1.1414,-1.2778,-1.5284;-2.4169,-.4918,.2062;-.2835,-1.2087,.5807;-.6193,.8049,-.6134;-1.1289,1.5405,-.2041;2.1981,.8005,.9593;.2861,.623,-3.5459;2.0379,-.1055,-2.4478;1.036,-3.0935,-1.971;.2331,-2.5625,-1.8737;.2757,.4807,3.2612;.7924,.9303,2.5542;1.2797,-3.3063,-1.0643;.1769,-.418,2.9304;.8036,1.1109,-2.8977;.2621,1.0676,-2.0795;1.6529,1.5895,1.1717;.9178,1.5107,.5459;2.6741,-.8084,-2.1986;2.1472,-1.6292,-2.2192;-1.8166,2.8791,.6528;-1.0284,3.3963,.8472;-2.006,2.3985,1.4919;-2.2666,1.3853,2.876;-2.6981,.6376,2.4503;-1.3487,1.0695,3.0436;2.8923,-.773,.5043;2.1148,-1.2865,.7478;2.8532,-.7458,-.4811; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.0376380504 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 2.161e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1159,-.5111,-.3275;-1.1414,-1.2778,-1.5284;-2.4169,-.4918,.2062;-.2835,-1.2087,.5807;-.6193,.8049,-.6134;-1.1289,1.5405,-.2041;2.1981,.8005,.9593;.2861,.623,-3.5459;2.0379,-.1055,-2.4478;1.036,-3.0935,-1.971;.2331,-2.5625,-1.8737;.2757,.4807,3.2612;.7924,.9303,2.5542;1.2797,-3.3063,-1.0643;.1769,-.418,2.9304;.8036,1.1109,-2.8977;.2621,1.0676,-2.0795;1.6529,1.5895,1.1717;.9178,1.5107,.5459;2.6741,-.8084,-2.1986;2.1472,-1.6292,-2.2192;-1.8166,2.8791,.6528;-1.0284,3.3963,.8472;-2.006,2.3985,1.4919;-2.2666,1.3853,2.876;-2.6981,.6376,2.4503;-1.3487,1.0695,3.0436;2.8923,-.773,.5043;2.1148,-1.2865,.7478;2.8532,-.7458,-.4811; 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 2142 GEPOL Volume 1385.7844 GEPOL Surface-area 1018.8044 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14513302 1067.03763805 -2077.18277107 -3543.43251414 1466.24974307 -0.12796817 -2014.10045597 1003.95532295 2.00616542 60.999967100872 60.999967100872 121.999934201745 -64.223988009318 -5.523959815732 -69.747947825050 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2960 -681.1928 -681.1716 -530.2524 -530.0336 -530.0241 -530.0206 -529.9596 -529.9224 -529.8676 -529.7098 -529.5061 -191.5362 -35.1393 -33.8699 -33.7810 -30.3446 -30.2811 -30.1209 -30.0649 -29.9103 -29.7766 -29.5458 -29.3644 -29.1213 -16.9372 -15.9540 -15.9042 -15.8558 -15.7517 -15.7343 -15.7048 -15.5772 -15.4993 -15.3954 -14.7357 -14.6345 -13.1356 -12.8688 -12.7437 -12.6145 -12.5285 -12.3700 -12.2791 -12.2261 -12.1110 -12.0248 -11.9105 -11.5324 -11.5058 -11.1291 -10.5382 -10.0766 -9.9652 -9.9337 -9.8745 -9.8349 -9.7702 -9.7607 -9.6604 -9.4700 2.7433 3.6318 4.1867 4.8528 4.8922 5.9896 6.2605 6.5945 6.8554 7.2169 7.7490 8.1599 8.5120 8.6804 8.9158 9.1859 9.2031 9.5200 9.8463 10.1012 10.9489 13.2967 13.5077 14.6170 15.2671 22.4206 22.7551 22.9903 23.2845 23.6097 23.9425 24.3270 24.5091 24.8971 25.4602 25.5516 25.8102 26.0811 26.4612 26.5313 26.7597 27.0082 27.2561 27.5459 27.8422 27.9575 28.2202 28.4334 28.9137 29.0716 29.4022 29.4894 29.9296 30.4517 30.8375 31.1007 31.3128 31.4670 31.8690 32.1968 32.2913 32.3639 32.6056 32.9330 33.3568 33.5554 33.8429 33.8834 34.4082 34.6545 35.0226 35.3506 35.7012 36.2524 36.7819 37.1486 37.8896 37.9352 38.2020 38.9167 39.6056 40.0008 40.7876 41.1165 42.2004 42.7602 44.8765 46.2664 46.5653 47.2800 47.8867 47.9795 48.0179 48.2389 48.2878 48.3443 48.4904 48.5583 48.7009 48.7674 48.7822 48.8485 48.8949 48.9497 49.0124 49.0563 49.1545 49.2133 49.2801 49.3840 49.4131 49.5813 49.7182 50.2385 50.5062 51.1140 51.3898 51.6477 52.0415 52.4591 52.9588 53.2201 53.7780 54.3717 54.5504 54.9858 55.6856 56.7331 57.8238 64.0228 66.0585 66.3835 67.4633 67.7722 68.0821 68.6583 69.0596 69.2491 69.7702 70.7093 70.9671 72.1039 73.7220 74.2836 74.4680 74.8155 75.0170 75.0955 75.3410 75.5862 76.9650 85.0565 87.2933 89.0985 89.4689 271.0542 688.1450 689.3753 690.5322 692.1333 693.7159 695.3084 696.0147 696.4625 697.5113 890.4318 891.0352 898.5283 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.667917 -0.429232 -0.418896 -0.423543 -0.802428 0.479810 0.450614 0.454870 0.448394 -0.898529 0.467762 -0.915701 0.455300 0.461873 0.453956 -0.918427 0.475747 -0.934317 0.447999 -0.948541 0.445124 -0.915246 0.458258 0.458967 -0.916850 0.455896 0.459438 -0.924197 0.449198 0.454781 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3321 9.4292 9.4189 9.4235 8.8024 0.5202 0.5494 0.5451 0.5516 8.8985 0.5322 8.9157 0.5447 0.5381 0.5460 8.9184 0.5243 8.9343 0.5520 8.9485 0.5549 8.9152 0.5417 0.5410 8.9169 0.5441 0.5406 8.9242 0.5508 0.5452 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6679 -0.4292 -0.4189 -0.4235 -0.8024 0.4798 0.4506 0.4549 0.4484 -0.8985 0.4678 -0.9157 0.4553 0.4619 0.4540 -0.9184 0.4757 -0.9343 0.4480 -0.9485 0.4451 -0.9152 0.4583 0.4590 -0.9169 0.4559 0.4594 -0.9242 0.4492 0.4548 3.7087 0.9700 0.9773 0.9751 1.8383 0.7916 0.8251 0.7784 0.8277 1.6440 0.7967 1.6280 0.8225 0.7732 0.7866 1.6262 0.7965 1.6095 0.8159 1.5903 0.8259 1.6293 0.7752 0.8167 1.6279 0.7848 0.8165 1.6141 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