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:-.8541,-1.2954,.1119;-.3315,-2.5896,.3032;-.5743,-.507,1.245;-.1316,-.7331,-1.0041;-2.2642,-1.284,-.1194;-2.5079,-1.9032,-.807;1.282,.0705,2.4466;-.4563,3.1156,.0525;2.9434,-.5147,-.9796;-1.3093,1.7859,-2.4877;-.7809,2.4188,-1.955;2.0935,1.0545,-.2576;2.2213,.84,.6937;-.916,.9324,-2.2861;1.2506,.6361,-.4704;.1312,3.3212,-.7043;.9398,2.8214,-.5357;2.2326,.0976,2.3084;2.4475,-.8305,2.0717;3.0306,-1.451,-1.2336;2.1554,-1.6642,-1.5692;-1.6389,2.4251,1.2339;-1.2616,1.579,1.4909;-2.3697,2.1615,.6321;-3.3704,1.3696,-.6184;-3.1479,.4498,-.4067;-2.7886,1.5772,-1.3747;2.552,-2.4616,1.345;2.8553,-2.2098,.4522;1.624,-2.6842,1.213; 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 1065.3682657027 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.251e-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 0.020 sec Total time needed 0.032 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-.8541,-1.2954,.1119;-.3315,-2.5896,.3032;-.5743,-.507,1.245;-.1316,-.7331,-1.0041;-2.2642,-1.284,-.1194;-2.5079,-1.9032,-.807;1.282,.0705,2.4466;-.4563,3.1156,.0525;2.9434,-.5147,-.9796;-1.3093,1.7859,-2.4877;-.7809,2.4188,-1.955;2.0935,1.0545,-.2576;2.2213,.84,.6937;-.916,.9324,-2.2861;1.2506,.6361,-.4704;.1312,3.3212,-.7043;.9398,2.8214,-.5357;2.2326,.0976,2.3084;2.4475,-.8305,2.0717;3.0306,-1.451,-1.2336;2.1554,-1.6642,-1.5692;-1.6389,2.4251,1.2339;-1.2616,1.579,1.4909;-2.3697,2.1615,.6321;-3.3704,1.3696,-.6184;-3.1479,.4498,-.4067;-2.7886,1.5772,-1.3747;2.552,-2.4616,1.345;2.8553,-2.2098,.4522;1.624,-2.6842,1.213; -1010.04757519 1065.36826570 -2075.41584089 -3539.14596432 1463.73012343 -2014.05587832 1004.00830313 2.00601516 61.000006688419 61.000006688419 122.000013376838 -64.205528320427 -5.517216364047 -69.722744684473 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 -678.6943 -678.5927 -678.4113 -527.4344 -527.2624 -527.1388 -527.1222 -526.8506 -526.6911 -526.6844 -526.6116 -526.4826 -188.8421 -32.4193 -31.1961 -31.0686 -27.6407 -27.2814 -27.1563 -27.0115 -26.8031 -26.7635 -26.6611 -26.4894 -26.1632 -14.2281 -13.1429 -13.1189 -12.9514 -12.8816 -12.8193 -12.5959 -12.4785 -12.3398 -12.3082 -11.9967 -11.8707 -10.2201 -10.0742 -9.8432 -9.7842 -9.4846 -9.3754 -9.2217 -9.1517 -9.0694 -8.9433 -8.8050 -8.7723 -8.4580 -8.3975 -7.7978 -7.2594 -7.0626 -7.0274 -6.7910 -6.6998 -6.6346 -6.5328 -6.4279 -6.2263 5.3484 6.5752 6.9197 7.0323 8.1659 8.2344 8.5802 9.2525 9.5596 10.1392 10.6630 11.0586 11.1836 11.5683 11.7231 11.8590 12.1789 12.3520 12.5419 13.2389 13.5247 15.8087 16.8088 17.2900 18.3085 25.0885 25.7568 26.2388 26.7008 26.7995 27.0112 27.3411 27.5452 27.6876 28.4661 28.6346 28.6440 29.2337 29.2788 29.4805 29.6398 30.0449 30.1544 30.3281 30.7723 31.0918 31.2247 31.5963 31.8544 32.0375 32.3917 32.8995 33.0798 33.3416 33.6322 33.8042 33.8308 34.2193 34.3288 34.6171 34.8923 35.2302 35.5671 35.8603 36.1781 36.2947 36.3948 36.7371 36.9927 37.5159 37.6391 38.3312 39.2363 40.0192 40.5123 40.5950 41.1882 41.8297 42.1682 42.7347 42.9196 43.4456 44.4846 44.6723 45.4940 46.1157 48.0685 49.4306 49.6929 50.4555 50.5250 51.0640 51.1400 51.1779 51.4571 51.5190 51.6215 51.6796 51.6966 51.7361 51.8036 51.9616 52.0135 52.0443 52.1376 52.1546 52.2511 52.3084 52.4849 52.5189 52.5729 52.6667 52.8383 53.0760 53.3172 53.5294 54.0173 54.4894 54.8215 55.5892 56.0270 56.6073 56.9885 57.2004 57.6054 58.0059 58.4012 58.7873 60.0245 66.9509 68.5640 68.8328 69.4650 70.1748 70.3965 71.0683 71.2799 71.6025 72.0939 72.5698 73.2996 74.9379 75.7031 76.6385 76.8544 77.0376 77.1419 77.5915 77.8126 77.9650 78.1433 87.1926 90.4366 91.9999 92.1989 273.6699 690.2545 691.4775 695.0185 696.0144 696.2144 696.7521 697.5904 698.3416 699.0502 892.5832 893.6847 901.9251 -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 0.696429 -0.410123 -0.412676 -0.441296 -0.702965 0.418117 0.424260 0.440165 0.439226 -0.888309 0.441416 -0.897657 0.444510 0.417901 0.435994 -0.896943 0.423878 -0.877671 0.444438 -0.864244 0.424743 -0.889210 0.422816 0.442530 -0.903328 0.442900 0.432712 -0.886455 0.438658 0.440184 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 4.3036 9.4101 9.4127 9.4413 8.7030 0.5819 0.5757 0.5598 0.5608 8.8883 0.5586 8.8977 0.5555 0.5821 0.5640 8.8969 0.5761 8.8777 0.5556 8.8642 0.5753 8.8892 0.5772 0.5575 8.9033 0.5571 0.5673 8.8865 0.5613 0.5598 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 0.6964 -0.4101 -0.4127 -0.4413 -0.7030 0.4181 0.4243 0.4402 0.4392 -0.8883 0.4414 -0.8977 0.4445 0.4179 0.4360 -0.8969 0.4239 -0.8777 0.4444 -0.8642 0.4247 -0.8892 0.4228 0.4425 -0.9033 0.4429 0.4327 -0.8865 0.4387 0.4402 3.6572 0.9938 0.9902 0.9629 1.9108 0.7994 0.8157 0.8326 0.8295 1.6373 0.8337 1.6612 0.8318 0.8255 0.8227 1.6367 0.8313 1.6613 0.8290 1.6670 0.8103 1.6425 0.8224 0.8324 1.6386 0.8181 0.8378 1.6541 0.8313 0.8103 3.6572 0.9938 0.9902 0.9629 1.9108 0.7994 0.8157 0.8326 0.8295 1.6373 0.8337 1.6612 0.8318 0.8255 0.8227 1.6367 0.8313 1.6613 0.8290 1.6670 0.8103 1.6425 0.8224 0.8324 1.6386 0.8181 0.8378 1.6541 0.8313 0.8103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9010 0.8633 0.7858 0.9952 0.7874 0.7805 0.6829 0.1488 0.1248 0.7052 0.6789 0.7773 0.1383 0.1556 0.6725 0.7311 0.1599 0.7511 0.6778 0.1524 0.7886 0.1361 0.7731 0.6745 0.1604 0.7232 0.7001 0.6967 0.7538 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 21 8 11 8 19 9 10 9 13 9 26 10 15 11 12 11 14 12 17 15 16 17 18 18 27 19 20 19 28 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.012887580 -1009.954310707451 5.01881 -5.11430 -0.09549 11.09563 -12.64497 -1.54934 -1.93692 1.65117 -0.28575 1.57836 4.01187 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:-.8537,-1.2931,.1125;-.3297,-2.5867,.3022;-.5728,-.5037,1.2447;-.1331,-.7309,-1.0048;-2.2636,-1.2834,-.1188;-2.5081,-1.906,-.8046;1.2809,.0682,2.4463;-.4567,3.1158,.0516;2.9431,-.5125,-.9814;-1.3099,1.7849,-2.489;-.7832,2.4183,-1.9551;2.0948,1.055,-.2561;2.2225,.8393,.6949;-.9159,.9317,-2.2872;1.2525,.636,-.47;.1314,3.3192,-.7053;.9404,2.8206,-.5345;2.2317,.0969,2.31;2.449,-.8308,2.0738;3.0306,-1.45,-1.2322;2.1563,-1.664,-1.5696;-1.6389,2.4265,1.2325;-1.2627,1.5807,1.4921;-2.372,2.1615,.6342;-3.3705,1.37,-.6193;-3.1486,.4501,-.4068;-2.7887,1.5766,-1.3758;2.551,-2.4605,1.3444;2.8559,-2.2152,.45;1.6238,-2.6865,1.2119; 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 1065.4899331512 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.250e-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 0.025 sec Total time needed 0.036 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-.8537,-1.2931,.1125;-.3297,-2.5867,.3022;-.5728,-.5037,1.2447;-.1331,-.7309,-1.0048;-2.2636,-1.2834,-.1188;-2.5081,-1.906,-.8046;1.2809,.0682,2.4463;-.4567,3.1158,.0516;2.9431,-.5125,-.9814;-1.3099,1.7849,-2.489;-.7832,2.4183,-1.9551;2.0948,1.055,-.2561;2.2225,.8393,.6949;-.9159,.9317,-2.2872;1.2525,.636,-.47;.1314,3.3192,-.7053;.9404,2.8206,-.5345;2.2317,.0969,2.31;2.449,-.8308,2.0738;3.0306,-1.45,-1.2322;2.1563,-1.664,-1.5696;-1.6389,2.4265,1.2325;-1.2627,1.5807,1.4921;-2.372,2.1615,.6342;-3.3705,1.37,-.6193;-3.1486,.4501,-.4068;-2.7887,1.5766,-1.3758;2.551,-2.4605,1.3444;2.8559,-2.2152,.45;1.6238,-2.6865,1.2119; -1010.04764138 1065.48993315 -2075.53757454 -3539.41357184 1463.87599730 -2014.05198613 1004.00434474 2.00601919 61.000006138478 61.000006138478 122.000012276956 -64.205159315316 -5.517230903312 -69.722390218628 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 -678.6843 -678.5932 -678.4096 -527.4326 -527.2558 -527.1330 -527.1133 -526.8510 -526.6830 -526.6825 -526.6033 -526.4777 -188.8381 -32.4162 -31.1932 -31.0651 -27.6342 -27.2733 -27.1491 -27.0051 -26.7943 -26.7552 -26.6559 -26.4814 -26.1571 -14.2241 -13.1360 -13.1134 -12.9439 -12.8780 -12.8133 -12.5899 -12.4724 -12.3350 -12.3035 -11.9919 -11.8696 -10.2149 -10.0692 -9.8415 -9.7837 -9.4808 -9.3728 -9.2177 -9.1451 -9.0654 -8.9352 -8.7989 -8.7685 -8.4495 -8.3943 -7.7912 -7.2586 -7.0551 -7.0212 -6.7809 -6.6955 -6.6315 -6.5263 -6.4218 -6.2196 5.3568 6.5785 6.9262 7.0330 8.1669 8.2366 8.5873 9.2592 9.5650 10.1402 10.6629 11.0636 11.1852 11.5719 11.7270 11.8645 12.1795 12.3563 12.5484 13.2433 13.5301 15.8029 16.8193 17.2928 18.3107 25.0881 25.7602 26.2442 26.7073 26.8041 27.0178 27.3414 27.5522 27.6935 28.4588 28.6360 28.6434 29.2365 29.2848 29.4830 29.6436 30.0490 30.1544 30.3255 30.7770 31.0966 31.2302 31.6025 31.8646 32.0431 32.3985 32.9038 33.0839 33.3417 33.6442 33.8072 33.8325 34.2228 34.3319 34.6212 34.8918 35.2222 35.5695 35.8600 36.1820 36.2967 36.3994 36.7429 36.9952 37.5171 37.6409 38.3398 39.2397 40.0166 40.5226 40.6000 41.1745 41.8218 42.1751 42.7404 42.9067 43.4524 44.4878 44.6565 45.4839 46.1242 48.0801 49.4365 49.6916 50.4618 50.5228 51.0696 51.1458 51.1842 51.4581 51.5188 51.6273 51.6838 51.7032 51.7401 51.8128 51.9694 52.0223 52.0505 52.1467 52.1606 52.2554 52.3134 52.4908 52.5239 52.5755 52.6712 52.8438 53.0822 53.3296 53.5351 54.0254 54.5009 54.8334 55.6032 56.0365 56.6141 56.9896 57.2035 57.6063 58.0123 58.3972 58.7895 60.0334 66.9473 68.5701 68.8260 69.4659 70.1702 70.3995 71.0596 71.2827 71.5940 72.0996 72.5734 73.3082 74.9412 75.6735 76.6357 76.8667 77.0425 77.1511 77.6002 77.8178 77.9690 78.1474 87.2001 90.4382 91.9878 92.2217 273.6790 690.2601 691.4835 695.0096 696.0058 696.2136 696.7513 697.5904 698.3390 699.0489 892.5914 893.6883 901.9281 -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 0.696453 -0.410038 -0.412654 -0.441340 -0.702937 0.418048 0.424286 0.440365 0.439317 -0.888465 0.441519 -0.897690 0.444573 0.417978 0.436102 -0.897195 0.423923 -0.877870 0.444708 -0.864401 0.424658 -0.889229 0.422907 0.442566 -0.903453 0.442860 0.432757 -0.886695 0.438865 0.440084 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 4.3035 9.4100 9.4127 9.4413 8.7029 0.5820 0.5757 0.5596 0.5607 8.8885 0.5585 8.8977 0.5554 0.5820 0.5639 8.8972 0.5761 8.8779 0.5553 8.8644 0.5753 8.8892 0.5771 0.5574 8.9035 0.5571 0.5672 8.8867 0.5611 0.5599 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 0.6965 -0.4100 -0.4127 -0.4413 -0.7029 0.4180 0.4243 0.4404 0.4393 -0.8885 0.4415 -0.8977 0.4446 0.4180 0.4361 -0.8972 0.4239 -0.8779 0.4447 -0.8644 0.4247 -0.8892 0.4229 0.4426 -0.9035 0.4429 0.4328 -0.8867 0.4389 0.4401 3.6572 0.9940 0.9904 0.9627 1.9108 0.7995 0.8158 0.8323 0.8295 1.6373 0.8336 1.6613 0.8318 0.8255 0.8226 1.6364 0.8313 1.6612 0.8287 1.6668 0.8103 1.6425 0.8223 0.8323 1.6384 0.8181 0.8378 1.6538 0.8310 0.8104 3.6572 0.9940 0.9904 0.9627 1.9108 0.7995 0.8158 0.8323 0.8295 1.6373 0.8336 1.6613 0.8318 0.8255 0.8226 1.6364 0.8313 1.6612 0.8287 1.6668 0.8103 1.6425 0.8223 0.8323 1.6384 0.8181 0.8378 1.6538 0.8310 0.8104 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9010 0.8631 0.7857 0.9953 0.7875 0.7803 0.6828 0.1487 0.1250 0.7050 0.6789 0.7772 0.1384 0.1555 0.6725 0.7311 0.1599 0.7511 0.6779 0.1519 0.7887 0.1359 0.7731 0.6747 0.1602 0.7233 0.7000 0.6967 0.7538 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 21 8 11 8 19 9 10 9 13 9 26 10 15 11 12 11 14 12 17 15 16 17 18 18 27 19 20 19 28 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.012886483 -1009.954314728687 5.01302 -5.10920 -0.09618 11.06459 -12.62487 -1.56029 -1.93243 1.65129 -0.28114 1.58833 4.03721 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:-.8537,-1.2931,.1125;-.3297,-2.5867,.3022;-.5728,-.5037,1.2447;-.1331,-.7309,-1.0048;-2.2636,-1.2834,-.1188;-2.5081,-1.906,-.8046;1.2809,.0682,2.4463;-.4567,3.1158,.0516;2.9431,-.5125,-.9814;-1.3099,1.7849,-2.489;-.7832,2.4183,-1.9551;2.0948,1.055,-.2561;2.2225,.8393,.6949;-.9159,.9317,-2.2872;1.2525,.636,-.47;.1314,3.3192,-.7053;.9404,2.8206,-.5345;2.2317,.0969,2.31;2.449,-.8308,2.0738;3.0306,-1.45,-1.2322;2.1563,-1.664,-1.5696;-1.6389,2.4265,1.2325;-1.2627,1.5807,1.4921;-2.372,2.1615,.6342;-3.3705,1.37,-.6193;-3.1486,.4501,-.4068;-2.7887,1.5766,-1.3758;2.551,-2.4605,1.3444;2.8559,-2.2152,.45;1.6238,-2.6865,1.2119; 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 1065.4899331512 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.250e-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 0.014 sec Total time needed 0.025 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-.8537,-1.2931,.1125;-.3297,-2.5867,.3022;-.5728,-.5037,1.2447;-.1331,-.7309,-1.0048;-2.2636,-1.2834,-.1188;-2.5081,-1.906,-.8046;1.2809,.0682,2.4463;-.4567,3.1158,.0516;2.9431,-.5125,-.9814;-1.3099,1.7849,-2.489;-.7832,2.4183,-1.9551;2.0948,1.055,-.2561;2.2225,.8393,.6949;-.9159,.9317,-2.2872;1.2525,.636,-.47;.1314,3.3192,-.7053;.9404,2.8206,-.5345;2.2317,.0969,2.31;2.449,-.8308,2.0738;3.0306,-1.45,-1.2322;2.1563,-1.664,-1.5696;-1.6389,2.4265,1.2325;-1.2627,1.5807,1.4921;-2.372,2.1615,.6342;-3.3705,1.37,-.6193;-3.1486,.4501,-.4068;-2.7887,1.5766,-1.3758;2.551,-2.4605,1.3444;2.8559,-2.2152,.45;1.6238,-2.6865,1.2119; -1010.04764574 1065.48993315 -2075.53757889 -3539.41342395 1463.87584506 -2014.05224383 1004.00459809 2.00601894 61.000006138792 61.000006138792 122.000012277584 -64.205166813330 -5.517231050411 -69.722397863740 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 -678.6825 -678.5942 -678.4109 -527.4321 -527.2561 -527.1338 -527.1130 -526.8478 -526.6838 -526.6828 -526.6035 -526.4782 -188.8377 -32.4161 -31.1931 -31.0652 -27.6339 -27.2730 -27.1490 -27.0051 -26.7936 -26.7547 -26.6560 -26.4812 -26.1571 -14.2237 -13.1357 -13.1131 -12.9439 -12.8778 -12.8130 -12.5898 -12.4724 -12.3350 -12.3035 -11.9917 -11.8695 -10.2145 -10.0690 -9.8414 -9.7835 -9.4807 -9.3728 -9.2176 -9.1451 -9.0654 -8.9352 -8.7990 -8.7685 -8.4496 -8.3943 -7.7905 -7.2583 -7.0549 -7.0212 -6.7809 -6.6945 -6.6316 -6.5263 -6.4219 -6.2198 5.3571 6.5787 6.9264 7.0333 8.1670 8.2367 8.5875 9.2594 9.5652 10.1404 10.6631 11.0638 11.1854 11.5721 11.7271 11.8647 12.1796 12.3564 12.5485 13.2435 13.5305 15.8032 16.8196 17.2930 18.3110 25.0883 25.7603 26.2444 26.7075 26.8042 27.0179 27.3417 27.5523 27.6936 28.4588 28.6362 28.6433 29.2367 29.2850 29.4831 29.6438 30.0491 30.1547 30.3259 30.7770 31.0966 31.2303 31.6026 31.8646 32.0432 32.3985 32.9041 33.0840 33.3419 33.6443 33.8073 33.8325 34.2229 34.3320 34.6213 34.8920 35.2225 35.5696 35.8600 36.1822 36.2968 36.3996 36.7428 36.9954 37.5169 37.6411 38.3399 39.2398 40.0167 40.5228 40.6003 41.1747 41.8221 42.1752 42.7405 42.9069 43.4525 44.4879 44.6565 45.4840 46.1244 48.0804 49.4369 49.6917 50.4619 50.5229 51.0696 51.1462 51.1844 51.4583 51.5188 51.6274 51.6839 51.7033 51.7402 51.8128 51.9695 52.0224 52.0506 52.1468 52.1606 52.2555 52.3134 52.4909 52.5242 52.5758 52.6713 52.8438 53.0822 53.3296 53.5351 54.0254 54.5012 54.8336 55.6034 56.0366 56.6143 56.9897 57.2036 57.6064 58.0124 58.3973 58.7895 60.0338 66.9479 68.5705 68.8263 69.4660 70.1703 70.3996 71.0600 71.2828 71.5942 72.0997 72.5735 73.3082 74.9417 75.6737 76.6359 76.8667 77.0427 77.1513 77.6003 77.8177 77.9691 78.1474 87.2007 90.4385 91.9879 92.2219 273.6794 690.2601 691.4832 695.0099 696.0053 696.2133 696.7518 697.5922 698.3389 699.0485 892.5922 893.6873 901.9279 -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 0.696452 -0.410055 -0.412667 -0.441327 -0.702891 0.418026 0.424285 0.440371 0.439317 -0.888470 0.441521 -0.897703 0.444577 0.417981 0.436108 -0.897202 0.423925 -0.877871 0.444712 -0.864396 0.424654 -0.889245 0.422916 0.442572 -0.903463 0.442861 0.432762 -0.886708 0.438871 0.440088 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 4.3035 9.4101 9.4127 9.4413 8.7029 0.5820 0.5757 0.5596 0.5607 8.8885 0.5585 8.8977 0.5554 0.5820 0.5639 8.8972 0.5761 8.8779 0.5553 8.8644 0.5753 8.8892 0.5771 0.5574 8.9035 0.5571 0.5672 8.8867 0.5611 0.5599 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 0.6965 -0.4101 -0.4127 -0.4413 -0.7029 0.4180 0.4243 0.4404 0.4393 -0.8885 0.4415 -0.8977 0.4446 0.4180 0.4361 -0.8972 0.4239 -0.8779 0.4447 -0.8644 0.4247 -0.8892 0.4229 0.4426 -0.9035 0.4429 0.4328 -0.8867 0.4389 0.4401 3.6572 0.9939 0.9904 0.9627 1.9108 0.7996 0.8158 0.8323 0.8295 1.6373 0.8336 1.6613 0.8318 0.8255 0.8226 1.6364 0.8313 1.6612 0.8286 1.6668 0.8103 1.6425 0.8223 0.8323 1.6384 0.8181 0.8378 1.6538 0.8310 0.8104 3.6572 0.9939 0.9904 0.9627 1.9108 0.7996 0.8158 0.8323 0.8295 1.6373 0.8336 1.6613 0.8318 0.8255 0.8226 1.6364 0.8313 1.6612 0.8286 1.6668 0.8103 1.6425 0.8223 0.8323 1.6384 0.8181 0.8378 1.6538 0.8310 0.8104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9010 0.8631 0.7857 0.9953 0.7875 0.7803 0.6828 0.1487 0.1250 0.7050 0.6789 0.7772 0.1384 0.1555 0.6725 0.7310 0.1599 0.7511 0.6779 0.1519 0.7887 0.1359 0.7731 0.6747 0.1602 0.7233 0.7000 0.6967 0.7538 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 21 8 11 8 19 9 10 9 13 9 26 10 15 11 12 11 14 12 17 15 16 17 18 18 27 19 20 19 28 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.012886483 -1009.954319085631 5.01302 -5.10919 -0.09617 11.06459 -12.62479 -1.56021 -1.93243 1.65122 -0.28121 1.58826 4.03704