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:-.7322,-1.5546,.2291;-1.9446,-1.7051,.9204;-.7951,-2.3328,-.9487;-.5825,-.2073,-.1312;.4072,-1.9194,1.051;.3676,-2.8287,1.365;2.6303,-.1392,-.2179;-.6617,.9098,2.7187;1.9763,-1.2057,-1.9456;.9992,1.585,-2.5796;.0542,1.7478,-2.3868;2.0732,1.6323,-.0796;1.6903,1.6731,-.9885;1.0787,.6192,-2.7065;1.3173,1.4154,.4797;-1.5026,1.3814,2.5314;-2.0576,.7118,2.1194;2.7621,-1.1002,-.3359;2.038,-1.4923,.1825;1.4466,-1.1871,-2.772;.6099,-1.5867,-2.5109;-1.6616,2.1025,-1.8838;-1.9269,1.2034,-1.6635;-1.479,2.5131,-1.0097;.808,-.0385,3.018;.6854,-.7624,2.3698;1.5277,.484,2.6506;-1.0584,3.2136,.5508;-1.2073,2.5408,1.2524;-.1006,3.2772,.4777; 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 1075.1774794092 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 2.064e-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 0.019 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:-.7322,-1.5546,.2291;-1.9446,-1.7051,.9204;-.7951,-2.3328,-.9487;-.5825,-.2073,-.1312;.4072,-1.9194,1.051;.3676,-2.8287,1.365;2.6303,-.1392,-.2179;-.6617,.9098,2.7187;1.9763,-1.2057,-1.9456;.9992,1.585,-2.5796;.0542,1.7478,-2.3868;2.0732,1.6323,-.0796;1.6903,1.6731,-.9885;1.0787,.6192,-2.7065;1.3173,1.4154,.4797;-1.5026,1.3814,2.5314;-2.0576,.7118,2.1194;2.7621,-1.1002,-.3359;2.038,-1.4923,.1825;1.4466,-1.1871,-2.772;.6099,-1.5867,-2.5109;-1.6616,2.1025,-1.8838;-1.9269,1.2034,-1.6635;-1.479,2.5131,-1.0097;.808,-.0385,3.018;.6854,-.7624,2.3698;1.5277,.484,2.6506;-1.0584,3.2136,.5508;-1.2073,2.5408,1.2524;-.1006,3.2772,.4777; 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 2167 GEPOL Volume 1396.9767 GEPOL Surface-area 1033.1500 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1010.14584724 1075.17747941 -2085.32332665 -3559.01122396 1473.68789731 -0.12970179 -2014.09325528 1003.94740803 2.00617407 61.000085750688 61.000085750688 122.000171501376 -64.221592226570 -5.521556961151 -69.743149187721 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 -681.2770 -681.2499 -681.1695 -530.1042 -530.0447 -530.0096 -529.9943 -529.9557 -529.9228 -529.9126 -529.8094 -529.6846 -191.5931 -35.2026 -33.9115 -33.8498 -30.3172 -30.1795 -30.1275 -29.8741 -29.8270 -29.7729 -29.5909 -29.5237 -29.2822 -16.9924 -15.9996 -15.8870 -15.8248 -15.7547 -15.6293 -15.6080 -15.5816 -15.5301 -15.4463 -14.8236 -14.7071 -13.2285 -12.8472 -12.7166 -12.5296 -12.4438 -12.3326 -12.2457 -12.2237 -12.1562 -11.9677 -11.7796 -11.5733 -11.5218 -11.1487 -10.7184 -10.0032 -9.9532 -9.9041 -9.8639 -9.8568 -9.8255 -9.7862 -9.7057 -9.5995 2.4407 3.9942 4.0639 4.3631 5.1352 5.3372 6.1826 6.6173 7.1098 7.2895 7.9894 8.2436 8.5236 8.8519 9.0092 9.2994 9.4234 9.6299 9.7115 10.1135 11.3065 13.1019 13.6545 13.9847 15.6371 22.5146 22.6580 22.7814 23.4209 23.7426 24.0809 24.5895 24.8134 24.9349 25.2537 25.4687 25.6097 25.6921 25.8262 26.2796 26.6720 26.7299 27.2396 27.4368 27.9402 27.9734 28.2678 28.3323 28.7680 29.1552 29.3143 29.5546 29.9894 30.7381 30.9529 31.2886 31.4732 31.7582 31.8505 32.0722 32.1975 32.4749 32.6636 33.0039 33.1443 33.2882 33.5515 34.0188 34.5623 34.6658 35.2782 35.5800 36.1333 36.2339 36.5739 36.8708 37.2971 38.1071 38.6105 38.8591 39.1543 40.1691 40.4345 40.7059 41.4479 42.2317 45.6811 46.7385 46.9394 47.5375 47.7222 48.0924 48.1576 48.2062 48.3707 48.3927 48.5093 48.6042 48.6533 48.7440 48.8401 48.9121 48.9590 48.9776 49.0002 49.0270 49.1567 49.3239 49.3492 49.3698 49.4056 49.5594 49.5909 49.7343 49.9731 50.2895 50.5306 51.6439 52.0105 53.1232 53.4834 53.6379 53.9497 54.0817 54.9853 55.5282 55.7808 57.4686 57.5747 63.4366 66.4619 67.2368 67.6739 68.1334 68.2833 68.5964 68.7388 68.8928 69.0994 69.9129 71.0235 71.9974 73.4943 73.9356 74.3710 74.6382 74.7860 74.8952 75.1133 75.2645 75.4389 84.9320 87.8726 89.1957 89.3800 270.8395 687.5297 689.1115 690.9533 693.4184 694.0704 694.6307 695.3858 696.2412 696.8589 890.9192 891.6007 899.7707 -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 0.676244 -0.414130 -0.419891 -0.420885 -0.764708 0.476139 0.442746 0.458834 0.450141 -0.949982 0.445645 -0.925776 0.452090 0.444547 0.449675 -0.915775 0.459694 -0.939425 0.461439 -0.924572 0.454291 -0.920665 0.453995 0.455035 -0.914827 0.475258 0.461441 -0.918360 0.458982 0.452798 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 4.3238 9.4141 9.4199 9.4209 8.7647 0.5239 0.5573 0.5412 0.5499 8.9500 0.5544 8.9258 0.5479 0.5555 0.5503 8.9158 0.5403 8.9394 0.5386 8.9246 0.5457 8.9207 0.5460 0.5450 8.9148 0.5247 0.5386 8.9184 0.5410 0.5472 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 0.6762 -0.4141 -0.4199 -0.4209 -0.7647 0.4761 0.4427 0.4588 0.4501 -0.9500 0.4456 -0.9258 0.4521 0.4445 0.4497 -0.9158 0.4597 -0.9394 0.4614 -0.9246 0.4543 -0.9207 0.4540 0.4550 -0.9148 0.4753 0.4614 -0.9184 0.4590 0.4528 3.7049 0.9833 0.9812 0.9751 1.8896 0.7538 0.8304 0.8169 0.8256 1.5857 0.8303 1.6086 0.8277 0.8298 0.7975 1.6287 0.7797 1.6035 0.8059 1.6117 0.7962 1.6168 0.7861 0.8205 1.6345 0.7956 0.7742 1.6210 0.8173 0.7872 3.7049 0.9833 0.9812 0.9751 1.8896 0.7538 0.8304 0.8169 0.8256 1.5857 0.8303 1.6086 0.8277 0.8298 0.7975 1.6287 0.7797 1.6035 0.8059 1.6117 0.7962 1.6168 0.7861 0.8205 1.6345 0.7956 0.7742 1.6210 0.8173 0.7872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9388 0.9036 0.8858 0.8663 0.7453 0.1045 0.1281 0.1383 0.6919 0.6650 0.1513 0.1550 0.6713 0.6816 0.1710 0.6858 0.1470 0.6551 0.7564 0.1421 0.7635 0.1548 0.6982 0.7506 0.7680 0.6669 0.1533 0.6628 0.7690 0.6611 0.7670 0 1 0 2 0 3 0 4 4 5 4 18 4 25 6 11 6 17 7 15 7 24 8 17 8 19 9 10 9 12 9 13 10 21 11 12 11 14 13 19 15 16 15 28 17 18 19 20 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013170749 -1010.057341540758 9.61681 -9.79148 -0.17467 13.57962 -14.75275 -1.17313 0.60033 1.40056 2.00090 2.32601 5.91224 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:-.734,-1.5553,.2293;-1.9442,-1.707,.9246;-.8004,-2.3338,-.9482;-.5869,-.2079,-.1312;.4089,-1.9193,1.0476;.3697,-2.8285,1.3621;2.633,-.1409,-.2169;-.6633,.9098,2.7163;1.9788,-1.2041,-1.9468;.9985,1.5847,-2.5785;.0531,1.7478,-2.3874;2.0726,1.6296,-.0816;1.6858,1.6696,-.9883;1.077,.6189,-2.7066;1.3194,1.4213,.4812;-1.5044,1.3821,2.5321;-2.0609,.7137,2.1203;2.7639,-1.1016,-.3364;2.0394,-1.4931,.1816;1.4478,-1.1857,-2.772;.6125,-1.5863,-2.5093;-1.6606,2.103,-1.8834;-1.9245,1.2043,-1.6635;-1.4775,2.5134,-1.0093;.8067,-.0375,3.0175;.6872,-.7603,2.3676;1.526,.4874,2.6526;-1.0558,3.213,.5512;-1.208,2.5408,1.2528;-.0982,3.2723,.4788; 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 1075.1114033525 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 2.068e-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 0.016 sec Total time needed 0.027 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.734,-1.5553,.2293;-1.9442,-1.707,.9246;-.8004,-2.3338,-.9482;-.5869,-.2079,-.1312;.4089,-1.9193,1.0476;.3697,-2.8285,1.3621;2.633,-.1409,-.2169;-.6633,.9098,2.7163;1.9788,-1.2041,-1.9468;.9985,1.5847,-2.5785;.0531,1.7478,-2.3874;2.0726,1.6296,-.0816;1.6858,1.6696,-.9883;1.077,.6189,-2.7066;1.3194,1.4213,.4812;-1.5044,1.3821,2.5321;-2.0609,.7137,2.1203;2.7639,-1.1016,-.3364;2.0394,-1.4931,.1816;1.4478,-1.1857,-2.772;.6125,-1.5863,-2.5093;-1.6606,2.103,-1.8834;-1.9245,1.2043,-1.6635;-1.4775,2.5134,-1.0093;.8067,-.0375,3.0175;.6872,-.7603,2.3676;1.526,.4874,2.6526;-1.0558,3.213,.5512;-1.208,2.5408,1.2528;-.0982,3.2723,.4788; 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 2169 GEPOL Volume 1397.2054 GEPOL Surface-area 1033.3984 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14579861 1075.11140335 -2085.25720197 -3558.87644661 1473.61924465 -0.12979865 -2014.10220406 1003.95640545 2.00616500 61.000090510033 61.000090510033 122.000181020066 -64.222841257341 -5.521645021171 -69.744486278512 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 -681.2710 -681.2513 -681.1665 -530.1063 -530.0442 -530.0109 -529.9958 -529.9434 -529.9225 -529.9144 -529.8074 -529.6864 -191.5935 -35.2003 -33.9103 -33.8468 -30.3194 -30.1853 -30.1305 -29.8775 -29.8365 -29.7750 -29.5942 -29.5240 -29.2857 -16.9885 -15.9980 -15.8894 -15.8279 -15.7581 -15.6364 -15.6077 -15.5876 -15.5304 -15.4477 -14.8213 -14.7047 -13.2277 -12.8486 -12.7172 -12.5308 -12.4448 -12.3326 -12.2489 -12.2212 -12.1577 -11.9690 -11.7823 -11.5733 -11.5211 -11.1472 -10.7190 -10.0037 -9.9538 -9.9055 -9.8654 -9.8582 -9.8267 -9.7876 -9.7050 -9.5993 2.4416 3.9951 4.0631 4.3650 5.1357 5.3422 6.1852 6.6242 7.1229 7.2974 7.9840 8.2549 8.5263 8.8582 9.0126 9.3018 9.4275 9.6325 9.7208 10.1136 11.2986 13.0966 13.6526 13.9827 15.6336 22.5128 22.6553 22.7865 23.4182 23.7417 24.0811 24.5929 24.8173 24.9387 25.2480 25.4756 25.6134 25.6978 25.8247 26.2897 26.6699 26.7305 27.2417 27.4379 27.9410 27.9768 28.2746 28.3334 28.7760 29.1462 29.3142 29.5579 29.9908 30.7379 30.9583 31.2938 31.4790 31.7641 31.8577 32.0763 32.1967 32.4723 32.6670 33.0015 33.1460 33.2932 33.5528 34.0215 34.5684 34.6649 35.2785 35.5895 36.1386 36.2358 36.5687 36.8776 37.2957 38.1023 38.6055 38.8468 39.1618 40.1629 40.4091 40.6964 41.4436 42.2274 45.6715 46.7423 46.9354 47.5334 47.7249 48.0912 48.1575 48.2049 48.3672 48.3907 48.5081 48.5996 48.6512 48.7411 48.8385 48.9086 48.9559 48.9741 48.9963 49.0269 49.1564 49.3258 49.3466 49.3685 49.4051 49.5582 49.5903 49.7346 49.9736 50.2801 50.5382 51.6388 52.0109 53.1210 53.4794 53.6366 53.9439 54.0798 54.9822 55.5373 55.7740 57.4645 57.5666 63.4214 66.4576 67.2377 67.6862 68.1447 68.3111 68.5968 68.7592 68.9182 69.1205 69.9424 71.0472 71.9893 73.4752 73.9419 74.3794 74.6375 74.7875 74.9061 75.1521 75.2800 75.4394 84.9247 87.8599 89.1950 89.3782 270.8310 687.5375 689.1169 690.9560 693.4268 694.0852 694.6301 695.3847 696.2449 696.8816 890.9210 891.5950 899.7628 -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 0.676449 -0.414375 -0.420052 -0.420671 -0.764879 0.476095 0.442898 0.458865 0.450138 -0.950045 0.445757 -0.926051 0.452135 0.444641 0.449694 -0.915732 0.459683 -0.939584 0.461358 -0.924435 0.454310 -0.920678 0.453975 0.455078 -0.914683 0.475200 0.461507 -0.918370 0.458950 0.452821 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 4.3236 9.4144 9.4201 9.4207 8.7649 0.5239 0.5571 0.5411 0.5499 8.9500 0.5542 8.9261 0.5479 0.5554 0.5503 8.9157 0.5403 8.9396 0.5386 8.9244 0.5457 8.9207 0.5460 0.5449 8.9147 0.5248 0.5385 8.9184 0.5411 0.5472 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 0.6764 -0.4144 -0.4201 -0.4207 -0.7649 0.4761 0.4429 0.4589 0.4501 -0.9500 0.4458 -0.9261 0.4521 0.4446 0.4497 -0.9157 0.4597 -0.9396 0.4614 -0.9244 0.4543 -0.9207 0.4540 0.4551 -0.9147 0.4752 0.4615 -0.9184 0.4589 0.4528 3.7047 0.9830 0.9809 0.9754 1.8894 0.7538 0.8302 0.8169 0.8257 1.5857 0.8302 1.6081 0.8278 0.8297 0.7974 1.6288 0.7797 1.6034 0.8060 1.6119 0.7961 1.6169 0.7862 0.8205 1.6346 0.7957 0.7741 1.6210 0.8173 0.7872 3.7047 0.9830 0.9809 0.9754 1.8894 0.7538 0.8302 0.8169 0.8257 1.5857 0.8302 1.6081 0.8278 0.8297 0.7974 1.6288 0.7797 1.6034 0.8060 1.6119 0.7961 1.6169 0.7862 0.8205 1.6346 0.7957 0.7741 1.6210 0.8173 0.7872 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9385 0.9036 0.8865 0.8661 0.7454 0.1048 0.1278 0.1380 0.6920 0.6650 0.1513 0.1550 0.6714 0.6813 0.1715 0.6856 0.1472 0.6546 0.7566 0.1421 0.7636 0.1549 0.6981 0.7508 0.7679 0.6668 0.1533 0.6631 0.7690 0.6610 0.7668 0 1 0 2 0 3 0 4 4 5 4 18 4 25 6 11 6 17 7 15 7 24 8 17 8 19 9 10 9 12 9 13 10 21 11 12 11 14 13 19 15 16 15 28 17 18 19 20 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013169132 -1010.057348235147 9.64045 -9.81163 -0.17118 13.59371 -14.75745 -1.16374 0.59299 1.40878 2.00176 2.32178 5.90149 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:-.734,-1.5553,.2293;-1.9442,-1.707,.9246;-.8004,-2.3338,-.9482;-.5869,-.2079,-.1312;.4089,-1.9193,1.0476;.3697,-2.8285,1.3621;2.633,-.1409,-.2169;-.6633,.9098,2.7163;1.9788,-1.2041,-1.9468;.9985,1.5847,-2.5785;.0531,1.7478,-2.3874;2.0726,1.6296,-.0816;1.6858,1.6696,-.9883;1.077,.6189,-2.7066;1.3194,1.4213,.4812;-1.5044,1.3821,2.5321;-2.0609,.7137,2.1203;2.7639,-1.1016,-.3364;2.0394,-1.4931,.1816;1.4478,-1.1857,-2.772;.6125,-1.5863,-2.5093;-1.6606,2.103,-1.8834;-1.9245,1.2043,-1.6635;-1.4775,2.5134,-1.0093;.8067,-.0375,3.0175;.6872,-.7603,2.3676;1.526,.4874,2.6526;-1.0558,3.213,.5512;-1.208,2.5408,1.2528;-.0982,3.2723,.4788; 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 1075.1114033525 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 2.068e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.050 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:-.734,-1.5553,.2293;-1.9442,-1.707,.9246;-.8004,-2.3338,-.9482;-.5869,-.2079,-.1312;.4089,-1.9193,1.0476;.3697,-2.8285,1.3621;2.633,-.1409,-.2169;-.6633,.9098,2.7163;1.9788,-1.2041,-1.9468;.9985,1.5847,-2.5785;.0531,1.7478,-2.3874;2.0726,1.6296,-.0816;1.6858,1.6696,-.9883;1.077,.6189,-2.7066;1.3194,1.4213,.4812;-1.5044,1.3821,2.5321;-2.0609,.7137,2.1203;2.7639,-1.1016,-.3364;2.0394,-1.4931,.1816;1.4478,-1.1857,-2.772;.6125,-1.5863,-2.5093;-1.6606,2.103,-1.8834;-1.9245,1.2043,-1.6635;-1.4775,2.5134,-1.0093;.8067,-.0375,3.0175;.6872,-.7603,2.3676;1.526,.4874,2.6526;-1.0558,3.213,.5512;-1.208,2.5408,1.2528;-.0982,3.2723,.4788; 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 2169 GEPOL Volume 1397.2054 GEPOL Surface-area 1033.3984 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14577550 1075.11140335 -2085.25717885 -3558.87506024 1473.61788139 -0.12980022 -2014.10071266 1003.95493716 2.00616645 61.000090509656 61.000090509656 122.000181019313 -64.222798522862 -5.521643449607 -69.744441972468 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 -681.2732 -681.2513 -681.1676 -530.1072 -530.0445 -530.0119 -529.9936 -529.9350 -529.9191 -529.9121 -529.8063 -529.6861 -191.5943 -35.2008 -33.9110 -33.8471 -30.3191 -30.1840 -30.1299 -29.8770 -29.8337 -29.7748 -29.5937 -29.5239 -29.2845 -16.9890 -15.9982 -15.8888 -15.8271 -15.7576 -15.6349 -15.6076 -15.5859 -15.5299 -15.4475 -14.8216 -14.7053 -13.2279 -12.8484 -12.7168 -12.5305 -12.4447 -12.3323 -12.2481 -12.2207 -12.1576 -11.9685 -11.7819 -11.5736 -11.5214 -11.1476 -10.7193 -10.0040 -9.9534 -9.9046 -9.8648 -9.8561 -9.8261 -9.7864 -9.7045 -9.5985 2.4423 3.9955 4.0634 4.3653 5.1359 5.3426 6.1857 6.6245 7.1239 7.2975 7.9839 8.2554 8.5265 8.8588 9.0129 9.3020 9.4279 9.6327 9.7214 10.1138 11.2984 13.0962 13.6523 13.9824 15.6331 22.5132 22.6558 22.7869 23.4183 23.7422 24.0814 24.5932 24.8178 24.9389 25.2486 25.4764 25.6141 25.6982 25.8249 26.2904 26.6700 26.7307 27.2419 27.4383 27.9414 27.9773 28.2751 28.3342 28.7765 29.1462 29.3148 29.5583 29.9915 30.7384 30.9591 31.2941 31.4792 31.7641 31.8578 32.0765 32.1970 32.4725 32.6674 33.0018 33.1460 33.2933 33.5530 34.0219 34.5689 34.6651 35.2785 35.5900 36.1384 36.2359 36.5686 36.8775 37.2959 38.1024 38.6057 38.8469 39.1618 40.1630 40.4099 40.6965 41.4438 42.2277 45.6712 46.7422 46.9352 47.5334 47.7253 48.0914 48.1579 48.2053 48.3682 48.3913 48.5091 48.6002 48.6517 48.7413 48.8386 48.9094 48.9575 48.9748 48.9976 49.0272 49.1563 49.3262 49.3471 49.3690 49.4051 49.5588 49.5904 49.7348 49.9749 50.2805 50.5390 51.6393 52.0109 53.1210 53.4793 53.6369 53.9445 54.0801 54.9826 55.5389 55.7747 57.4644 57.5663 63.4209 66.4573 67.2375 67.6859 68.1450 68.3120 68.5968 68.7600 68.9192 69.1214 69.9431 71.0477 71.9889 73.4749 73.9423 74.3799 74.6378 74.7875 74.9067 75.1537 75.2805 75.4399 84.9242 87.8595 89.1947 89.3776 270.8304 687.5391 689.1188 690.9571 693.4307 694.0864 694.6305 695.3851 696.2456 696.8840 890.9198 891.5945 899.7616 -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 0.676455 -0.414381 -0.420043 -0.420684 -0.764890 0.476096 0.442876 0.458867 0.450128 -0.950062 0.445759 -0.925953 0.452080 0.444636 0.449679 -0.915734 0.459689 -0.939580 0.461355 -0.924399 0.454295 -0.920640 0.453973 0.455052 -0.914688 0.475193 0.461520 -0.918350 0.458942 0.452812 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 4.3235 9.4144 9.4200 9.4207 8.7649 0.5239 0.5571 0.5411 0.5499 8.9501 0.5542 8.9260 0.5479 0.5554 0.5503 8.9157 0.5403 8.9396 0.5386 8.9244 0.5457 8.9206 0.5460 0.5449 8.9147 0.5248 0.5385 8.9184 0.5411 0.5472 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 0.6765 -0.4144 -0.4200 -0.4207 -0.7649 0.4761 0.4429 0.4589 0.4501 -0.9501 0.4458 -0.9260 0.4521 0.4446 0.4497 -0.9157 0.4597 -0.9396 0.4614 -0.9244 0.4543 -0.9206 0.4540 0.4551 -0.9147 0.4752 0.4615 -0.9184 0.4589 0.4528 3.7047 0.9830 0.9809 0.9754 1.8894 0.7538 0.8302 0.8169 0.8257 1.5857 0.8302 1.6082 0.8279 0.8297 0.7974 1.6288 0.7797 1.6034 0.8060 1.6119 0.7961 1.6169 0.7862 0.8205 1.6346 0.7957 0.7741 1.6210 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