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,-1.3572,.1931;-2.2518,-1.3416,-.0187;-.5476,-.6167,1.3564;-.4403,-2.6786,.3758;-.1706,-.7223,-.9327;-.5841,-.9744,-1.7614;1.3822,.1281,2.056;-2.5568,2.0072,-1.8932;2.9909,-.1436,-1.041;-3.4003,1.3452,-.5471;-2.8787,1.7299,.19;3.0467,1.4844,-.2274;2.8746,1.1331,.6686;-3.2088,.4018,-.4812;2.2101,1.8884,-.4933;-1.9888,2.4845,-2.5444;-2.2832,3.3946,-2.4932;2.3394,.1494,2.1425;2.5994,-.758,1.8832;2.751,-1.0483,-1.3316;1.784,-1.0278,-1.327;.1822,2.0204,-.8277;.105,1.0458,-.8457;-.4194,2.3061,-1.5405;-1.5695,2.2302,1.3171;-.8701,2.3016,.6348;-1.384,1.3762,1.7204;2.759,-2.3841,1.0629;2.8888,-2.0044,.1661;1.8508,-2.7016,1.0441; 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 1059.8327261512 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 2.027e-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 0.013 sec Total time needed 0.023 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,-1.3572,.1931;-2.2518,-1.3416,-.0187;-.5476,-.6167,1.3564;-.4403,-2.6786,.3758;-.1706,-.7223,-.9327;-.5841,-.9744,-1.7614;1.3822,.1281,2.056;-2.5568,2.0072,-1.8932;2.9909,-.1436,-1.041;-3.4003,1.3452,-.5471;-2.8787,1.7299,.19;3.0467,1.4844,-.2274;2.8746,1.1331,.6686;-3.2088,.4018,-.4812;2.2101,1.8884,-.4933;-1.9888,2.4845,-2.5444;-2.2832,3.3946,-2.4932;2.3394,.1494,2.1425;2.5994,-.758,1.8832;2.751,-1.0483,-1.3316;1.784,-1.0278,-1.327;.1822,2.0204,-.8277;.105,1.0458,-.8457;-.4194,2.3061,-1.5405;-1.5695,2.2302,1.3171;-.8701,2.3016,.6348;-1.384,1.3762,1.7204;2.759,-2.3841,1.0629;2.8888,-2.0044,.1661;1.8508,-2.7016,1.0441; -1010.04984902 1059.83272615 -2069.88257517 -3528.50513927 1458.62256410 -2014.05922366 1004.00937464 2.00601635 60.999940180824 60.999940180824 121.999880361649 -64.209970762999 -5.520879110765 -69.730849873763 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 -678.4717 -678.3237 -678.0721 -527.3302 -527.2405 -527.0935 -527.0676 -527.0628 -526.6081 -526.5926 -526.4464 -526.4378 -188.7357 -32.2197 -31.0254 -30.8162 -27.5702 -27.1952 -27.1298 -26.9107 -26.8720 -26.6539 -26.4941 -26.4617 -26.0721 -14.1112 -13.2898 -13.0745 -12.9031 -12.7795 -12.5952 -12.4356 -12.3454 -12.2816 -12.1836 -11.7962 -11.7631 -10.2899 -10.1073 -9.7609 -9.4405 -9.3667 -9.3135 -9.2302 -9.0740 -8.9002 -8.7856 -8.7002 -8.4708 -8.3386 -8.1237 -7.7776 -7.2445 -7.0301 -6.9493 -6.8890 -6.7083 -6.5506 -6.4321 -6.3014 -6.1461 5.4903 6.4774 7.0708 7.2569 7.8638 8.3533 8.9891 9.3989 10.0672 10.2768 11.0615 11.1212 11.4216 11.6668 11.8789 11.9788 12.1848 12.2539 12.6141 12.8943 14.2283 15.6150 16.7391 17.5669 18.3480 24.9434 25.8639 26.1037 26.4811 26.7834 27.1759 27.4616 27.7592 28.0453 28.4361 28.6532 29.0060 29.0864 29.4302 29.6633 29.9594 30.2187 30.5625 30.8027 31.1171 31.1628 31.4077 31.7660 31.9651 32.4777 32.5642 32.8985 33.0186 33.9092 34.0621 34.1282 34.3776 34.5611 34.6019 35.0500 35.2975 35.6395 35.8305 35.9710 36.3390 36.4093 36.5853 36.9062 37.2446 37.4616 38.0191 38.4059 38.7289 39.7965 40.2543 40.4819 40.7298 41.5555 41.9351 42.4635 42.7500 43.0574 44.1430 44.5623 45.2724 46.0138 48.3418 49.0344 49.6811 50.4696 50.8152 51.0902 51.1450 51.3605 51.3869 51.5709 51.6615 51.6891 51.7924 51.8597 51.9191 52.0477 52.1752 52.2213 52.2336 52.3086 52.3643 52.4483 52.5751 52.6448 52.8506 52.9076 53.1625 53.3510 53.6124 53.7083 54.0312 54.6397 55.2359 55.8000 56.3298 56.7183 57.1420 57.5913 57.8130 58.0863 58.4288 59.5741 59.9857 65.6371 69.3514 69.5147 70.1354 70.4265 71.3854 71.5172 71.6063 71.7204 72.2041 73.1916 73.3981 74.6679 76.0334 76.6033 76.8189 77.4022 77.5283 77.6858 77.8643 78.1920 78.5207 87.6220 91.2878 92.0182 92.4084 273.9023 690.9149 691.5919 695.1512 695.8457 696.4880 696.6419 698.2167 699.0840 699.1881 893.4089 894.5322 902.3437 -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 0.714740 -0.414614 -0.415209 -0.393203 -0.748392 0.430821 0.423520 0.446591 0.436979 -0.901631 0.439754 -0.898851 0.437458 0.445475 0.431056 -0.873651 0.402284 -0.887426 0.439338 -0.902206 0.429005 -0.916971 0.461567 0.438195 -0.882487 0.440769 0.432284 -0.887220 0.442432 0.429594 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 4.2853 9.4146 9.4152 9.3932 8.7484 0.5692 0.5765 0.5534 0.5630 8.9016 0.5602 8.8989 0.5625 0.5545 0.5689 8.8737 0.5977 8.8874 0.5607 8.9022 0.5710 8.9170 0.5384 0.5618 8.8825 0.5592 0.5677 8.8872 0.5576 0.5704 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 0.7147 -0.4146 -0.4152 -0.3932 -0.7484 0.4308 0.4235 0.4466 0.4370 -0.9016 0.4398 -0.8989 0.4375 0.4455 0.4311 -0.8737 0.4023 -0.8874 0.4393 -0.9022 0.4290 -0.9170 0.4616 0.4382 -0.8825 0.4408 0.4323 -0.8872 0.4424 0.4296 3.6407 0.9917 0.9911 1.0122 1.8846 0.7911 0.8228 0.8300 0.8372 1.6438 0.8345 1.6358 0.8332 0.8111 0.8251 1.6387 0.8168 1.6415 0.8335 1.6352 0.8280 1.6528 0.8049 0.8328 1.6587 0.8310 0.8137 1.6463 0.8318 0.8118 3.6407 0.9917 0.9911 1.0122 1.8846 0.7911 0.8228 0.8300 0.8372 1.6438 0.8345 1.6358 0.8332 0.8111 0.8251 1.6387 0.8168 1.6415 0.8335 1.6352 0.8280 1.6528 0.8049 0.8328 1.6587 0.8310 0.8137 1.6463 0.8318 0.8118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8835 0.8547 0.9473 0.8534 0.7812 0.1206 0.7718 0.1716 0.6571 0.1504 0.6881 0.6784 0.7399 0.1569 0.6948 0.7462 0.1385 0.8184 0.1326 0.6884 0.1471 0.7384 0.1584 0.6729 0.6985 0.1435 0.6878 0.7673 0.6745 0.7764 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013046957 -1009.955469650296 8.09607 -9.64781 -1.55173 15.08192 -14.59466 0.48726 -5.10625 4.30890 -0.79736 1.81137 4.60414 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:-.8549,-1.3603,.193;-2.2516,-1.3474,-.0214;-.5525,-.617,1.3558;-.4378,-2.6806,.3754;-.1705,-.7236,-.9318;-.5829,-.9744,-1.7607;1.3865,.1316,2.0604;-2.5622,2.0107,-1.8922;2.9925,-.1468,-1.0408;-3.4012,1.3457,-.5474;-2.8764,1.7304,.1869;3.0457,1.482,-.229;2.8723,1.1329,.6673;-3.2084,.4027,-.4831;2.2102,1.8877,-.496;-1.9858,2.4841,-2.5393;-2.2809,3.3947,-2.4956;2.3444,.1505,2.1383;2.598,-.76,1.8838;2.7483,-1.0487,-1.3359;1.7817,-1.0286,-1.3181;.1833,2.0217,-.8253;.1066,1.0469,-.8407;-.4163,2.3064,-1.5404;-1.5717,2.228,1.3172;-.8742,2.3041,.634;-1.3815,1.3748,1.7196;2.7586,-2.3839,1.0609;2.8874,-1.9976,.1668;1.8495,-2.6974,1.043; 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 1059.8918926513 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 2.026e-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 0.012 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:-.8549,-1.3603,.193;-2.2516,-1.3474,-.0214;-.5525,-.617,1.3558;-.4378,-2.6806,.3754;-.1705,-.7236,-.9318;-.5829,-.9744,-1.7607;1.3865,.1316,2.0604;-2.5622,2.0107,-1.8922;2.9925,-.1468,-1.0408;-3.4012,1.3457,-.5474;-2.8764,1.7304,.1869;3.0457,1.482,-.229;2.8723,1.1329,.6673;-3.2084,.4027,-.4831;2.2102,1.8877,-.496;-1.9858,2.4841,-2.5393;-2.2809,3.3947,-2.4956;2.3444,.1505,2.1383;2.598,-.76,1.8838;2.7483,-1.0487,-1.3359;1.7817,-1.0286,-1.3181;.1833,2.0217,-.8253;.1066,1.0469,-.8407;-.4163,2.3064,-1.5404;-1.5717,2.228,1.3172;-.8742,2.3041,.634;-1.3815,1.3748,1.7196;2.7586,-2.3839,1.0609;2.8874,-1.9976,.1668;1.8495,-2.6974,1.043; -1010.04991377 1059.89189265 -2069.94180642 -3528.62105235 1458.67924593 -2014.06632024 1004.01640646 2.00600937 60.999939969871 60.999939969871 121.999879939742 -64.210836498227 -5.521015433825 -69.731851932052 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 -678.4644 -678.3219 -678.0798 -527.3287 -527.2268 -527.1040 -527.0678 -527.0595 -526.6154 -526.6105 -526.4366 -526.4309 -188.7327 -32.2191 -31.0228 -30.8216 -27.5724 -27.1920 -27.1307 -26.9190 -26.8738 -26.6540 -26.5041 -26.4612 -26.0709 -14.1078 -13.2858 -13.0730 -12.9089 -12.7831 -12.5994 -12.4410 -12.3485 -12.2852 -12.1848 -11.7972 -11.7644 -10.2895 -10.1117 -9.7585 -9.4389 -9.3676 -9.3122 -9.2300 -9.0755 -8.9008 -8.7910 -8.7005 -8.4741 -8.3413 -8.1267 -7.7705 -7.2476 -7.0247 -6.9496 -6.8848 -6.7086 -6.5571 -6.4368 -6.2988 -6.1476 5.4925 6.4730 7.0773 7.2585 7.8703 8.3510 8.9843 9.4164 10.0702 10.2811 11.0610 11.1272 11.4156 11.6725 11.8730 11.9916 12.1939 12.2624 12.6223 12.9050 14.2451 15.6057 16.7469 17.5841 18.3558 24.9446 25.8540 26.0986 26.4736 26.7793 27.1709 27.4558 27.7589 28.0376 28.4331 28.6654 29.0065 29.0900 29.4319 29.6623 29.9609 30.2192 30.5516 30.8112 31.1071 31.1649 31.4116 31.7581 31.9729 32.4827 32.5551 32.9006 33.0233 33.9180 34.0594 34.1327 34.3853 34.5731 34.6168 35.0567 35.3133 35.6495 35.8255 35.9634 36.3460 36.4159 36.5862 36.9176 37.2511 37.4506 38.0220 38.4029 38.7166 39.7903 40.2577 40.4768 40.7235 41.5586 41.9320 42.4619 42.7610 43.0789 44.1825 44.5841 45.2557 46.0081 48.3612 49.0410 49.6563 50.4720 50.8143 51.0842 51.1465 51.3516 51.3931 51.5649 51.6593 51.6863 51.7927 51.8584 51.9169 52.0472 52.1678 52.2126 52.2254 52.3094 52.3624 52.4473 52.5799 52.6502 52.8466 52.9155 53.1687 53.3652 53.6011 53.7236 54.0132 54.6501 55.2521 55.8092 56.3258 56.7260 57.1517 57.5791 57.8129 58.0851 58.4314 59.5765 59.9946 65.6168 69.3719 69.5291 70.1500 70.4307 71.4025 71.5381 71.6262 71.7440 72.2065 73.1848 73.4115 74.6637 76.0489 76.6462 76.8253 77.4151 77.5263 77.7040 77.8704 78.1926 78.5361 87.6129 91.3147 92.0364 92.3891 273.9024 690.9166 691.5879 695.1628 695.8438 696.4933 696.6790 698.2194 699.1112 699.1870 893.4148 894.5383 902.3660 -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 0.714651 -0.414140 -0.415512 -0.393121 -0.748748 0.430914 0.423270 0.446677 0.436966 -0.901747 0.440050 -0.899343 0.437716 0.445510 0.430971 -0.873673 0.402074 -0.886835 0.439288 -0.902337 0.429237 -0.917048 0.461506 0.438649 -0.882610 0.440743 0.432443 -0.887340 0.441972 0.429817 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 4.2853 9.4141 9.4155 9.3931 8.7487 0.5691 0.5767 0.5533 0.5630 8.9017 0.5600 8.8993 0.5623 0.5545 0.5690 8.8737 0.5979 8.8868 0.5607 8.9023 0.5708 8.9170 0.5385 0.5614 8.8826 0.5593 0.5676 8.8873 0.5580 0.5702 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 0.7147 -0.4141 -0.4155 -0.3931 -0.7487 0.4309 0.4233 0.4467 0.4370 -0.9017 0.4400 -0.8993 0.4377 0.4455 0.4310 -0.8737 0.4021 -0.8868 0.4393 -0.9023 0.4292 -0.9170 0.4615 0.4386 -0.8826 0.4407 0.4324 -0.8873 0.4420 0.4298 3.6409 0.9922 0.9906 1.0125 1.8842 0.7911 0.8226 0.8298 0.8372 1.6436 0.8343 1.6352 0.8329 0.8110 0.8253 1.6386 0.8169 1.6420 0.8336 1.6355 0.8281 1.6530 0.8050 0.8324 1.6587 0.8311 0.8138 1.6462 0.8325 0.8118 3.6409 0.9922 0.9906 1.0125 1.8842 0.7911 0.8226 0.8298 0.8372 1.6436 0.8343 1.6352 0.8329 0.8110 0.8253 1.6386 0.8169 1.6420 0.8336 1.6355 0.8281 1.6530 0.8050 0.8324 1.6587 0.8311 0.8138 1.6462 0.8325 0.8118 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8848 0.8548 0.9471 0.8528 0.7811 0.1202 0.7726 0.1718 0.6568 0.1502 0.6882 0.6778 0.7403 0.1573 0.6943 0.7460 0.1387 0.8185 0.1325 0.6879 0.1477 0.7375 0.1594 0.6733 0.6982 0.1435 0.6878 0.7670 0.6741 0.7760 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013049466 -1009.955495985390 8.10068 -9.65802 -1.55734 15.11838 -14.61467 0.50371 -5.08892 4.30464 -0.78428 1.81497 4.61330 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:-.8544,-1.3621,.1935;-2.2505,-1.3505,-.0222;-.5532,-.6183,1.3565;-.4357,-2.6818,.3758;-.1688,-.7246,-.9304;-.5808,-.9739,-1.7599;1.387,.1324,2.0606;-2.558,2.0102,-1.8902;2.9903,-.1452,-1.0456;-3.4012,1.3472,-.5484;-2.8773,1.729,.188;3.0461,1.4813,-.2291;2.8722,1.1307,.6665;-3.2107,.4037,-.4856;2.2105,1.8861,-.497;-1.9842,2.4848,-2.5391;-2.2807,3.395,-2.4949;2.3448,.1525,2.1388;2.6,-.7567,1.8808;2.7461,-1.0494,-1.3333;1.7795,-1.0281,-1.3186;.1841,2.0227,-.8243;.1081,1.048,-.8386;-.4167,2.3067,-1.5387;-1.5732,2.2279,1.316;-.8742,2.3048,.6347;-1.3837,1.3746,1.7183;2.7558,-2.3803,1.0622;2.8867,-2.0002,.1659;1.8482,-2.6977,1.043; 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 1059.9734474138 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 2.028e-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 0.019 sec Total time needed 0.030 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:-.8544,-1.3621,.1935;-2.2505,-1.3505,-.0222;-.5532,-.6183,1.3565;-.4357,-2.6818,.3758;-.1688,-.7246,-.9304;-.5808,-.9739,-1.7599;1.387,.1324,2.0606;-2.558,2.0102,-1.8902;2.9903,-.1452,-1.0456;-3.4012,1.3472,-.5484;-2.8773,1.729,.188;3.0461,1.4813,-.2291;2.8722,1.1307,.6665;-3.2107,.4037,-.4856;2.2105,1.8861,-.497;-1.9842,2.4848,-2.5391;-2.2807,3.395,-2.4949;2.3448,.1525,2.1388;2.6,-.7567,1.8808;2.7461,-1.0494,-1.3333;1.7795,-1.0281,-1.3186;.1841,2.0227,-.8243;.1081,1.048,-.8386;-.4167,2.3067,-1.5387;-1.5732,2.2279,1.316;-.8742,2.3048,.6347;-1.3837,1.3746,1.7183;2.7558,-2.3803,1.0622;2.8867,-2.0002,.1659;1.8482,-2.6977,1.043; -1010.04995189 1059.97344741 -2070.02339930 -3528.79001407 1458.76661477 -2014.06735155 1004.01739966 2.00600841 60.999943640352 60.999943640352 121.999887280704 -64.211101464560 -5.521096028686 -69.732197493246 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 -678.4610 -678.3228 -678.0763 -527.3304 -527.2239 -527.1087 -527.0703 -527.0618 -526.6047 -526.6007 -526.4314 -526.4245 -188.7304 -32.2168 -31.0208 -30.8204 -27.5753 -27.1927 -27.1336 -26.9164 -26.8731 -26.6563 -26.4976 -26.4557 -26.0646 -14.1051 -13.2881 -13.0722 -12.9121 -12.7886 -12.5999 -12.4390 -12.3466 -12.2789 -12.1816 -11.7956 -11.7617 -10.2881 -10.1142 -9.7562 -9.4366 -9.3678 -9.3117 -9.2325 -9.0750 -8.8974 -8.7873 -8.6975 -8.4720 -8.3358 -8.1252 -7.7674 -7.2468 -7.0299 -6.9529 -6.8838 -6.7107 -6.5508 -6.4305 -6.2952 -6.1375 5.4931 6.4781 7.0793 7.2608 7.8731 8.3486 8.9865 9.4214 10.0742 10.2856 11.0666 11.1331 11.4145 11.6741 11.8721 11.9944 12.1994 12.2721 12.6311 12.9048 14.2436 15.6020 16.7510 17.5859 18.3571 24.9419 25.8562 26.0988 26.4712 26.7810 27.1724 27.4619 27.7643 28.0387 28.4353 28.6568 29.0023 29.0899 29.4356 29.6628 29.9627 30.2177 30.5520 30.8034 31.1085 31.1651 31.4155 31.7664 31.9723 32.4927 32.5697 32.9105 33.0275 33.9179 34.0569 34.1455 34.3970 34.5758 34.6191 35.0570 35.3117 35.6526 35.8281 35.9570 36.3499 36.4224 36.5941 36.9182 37.2558 37.4499 38.0246 38.4028 38.7224 39.7918 40.2578 40.4941 40.7250 41.5640 41.9329 42.4673 42.7566 43.0641 44.1827 44.5777 45.2515 46.0056 48.3676 49.0381 49.6531 50.4659 50.8179 51.0810 51.1452 51.3523 51.3928 51.5673 51.6606 51.6871 51.7932 51.8570 51.9208 52.0501 52.1689 52.2161 52.2272 52.3071 52.3640 52.4510 52.5791 52.6528 52.8525 52.9189 53.1679 53.3733 53.5950 53.7279 54.0285 54.6553 55.2497 55.8069 56.3200 56.7301 57.1495 57.5781 57.8077 58.0945 58.4356 59.5757 59.9988 65.6066 69.3777 69.5372 70.1574 70.4276 71.4054 71.5427 71.6385 71.7582 72.1958 73.1780 73.4327 74.6629 76.0571 76.6232 76.8394 77.4367 77.5362 77.7228 77.8904 78.2065 78.5290 87.6119 91.3247 92.0356 92.3911 273.9060 690.9076 691.6005 695.1702 695.8483 696.5006 696.6968 698.2199 699.1133 699.1892 893.4153 894.5431 902.3719 -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 0.714659 -0.413897 -0.415698 -0.393092 -0.748867 0.430763 0.423171 0.446660 0.436922 -0.901371 0.440223 -0.899515 0.437692 0.445272 0.430869 -0.873757 0.402164 -0.886928 0.439675 -0.902762 0.429373 -0.917007 0.461307 0.438652 -0.882516 0.440799 0.432500 -0.887569 0.442390 0.429889 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 4.2853 9.4139 9.4157 9.3931 8.7489 0.5692 0.5768 0.5533 0.5631 8.9014 0.5598 8.8995 0.5623 0.5547 0.5691 8.8738 0.5978 8.8869 0.5603 8.9028 0.5706 8.9170 0.5387 0.5613 8.8825 0.5592 0.5675 8.8876 0.5576 0.5701 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 0.7147 -0.4139 -0.4157 -0.3931 -0.7489 0.4308 0.4232 0.4467 0.4369 -0.9014 0.4402 -0.8995 0.4377 0.4453 0.4309 -0.8738 0.4022 -0.8869 0.4397 -0.9028 0.4294 -0.9170 0.4613 0.4387 -0.8825 0.4408 0.4325 -0.8876 0.4424 0.4299 3.6409 0.9925 0.9902 1.0125 1.8841 0.7912 0.8226 0.8298 0.8372 1.6440 0.8342 1.6350 0.8331 0.8109 0.8253 1.6386 0.8169 1.6421 0.8333 1.6350 0.8281 1.6529 0.8052 0.8324 1.6590 0.8311 0.8137 1.6462 0.8320 0.8118 3.6409 0.9925 0.9902 1.0125 1.8841 0.7912 0.8226 0.8298 0.8372 1.6440 0.8342 1.6350 0.8331 0.8109 0.8253 1.6386 0.8169 1.6421 0.8333 1.6350 0.8281 1.6529 0.8052 0.8324 1.6590 0.8311 0.8137 1.6462 0.8320 0.8118 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8857 0.8546 0.9469 0.8524 0.7812 0.1200 0.7728 0.1721 0.6565 0.1503 0.6883 0.6774 0.7410 0.1576 0.6939 0.7461 0.1392 0.8185 0.1329 0.6874 0.1478 0.7371 0.1591 0.6736 0.6979 0.1435 0.6878 0.7669 0.6740 0.7758 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013051483 -1009.955509513345 8.09514 -9.65525 -1.56012 15.12785 -14.63076 0.49709 -5.09922 4.30733 -0.79188 1.81883 4.62310 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:-.8533,-1.3626,.194;-2.2491,-1.3516,-.0219;-.5521,-.6195,1.3576;-.4341,-2.6822,.3768;-.1674,-.7248,-.9298;-.5798,-.9732,-1.7597;1.3869,.1342,2.0598;-2.5545,2.0098,-1.8891;2.9892,-.1476,-1.0434;-3.4012,1.3476,-.5497;-2.8784,1.7285,.1886;3.0462,1.481,-.2313;2.8744,1.129,.6646;-3.2126,.4038,-.487;2.2103,1.8873,-.4962;-1.9824,2.4852,-2.539;-2.2792,3.3951,-2.4942;2.3448,.1536,2.1379;2.5997,-.7556,1.8789;2.7438,-1.0503,-1.335;1.7769,-1.028,-1.319;.1843,2.0232,-.8232;.1089,1.0487,-.8386;-.4171,2.3075,-1.537;-1.5749,2.2269,1.3156;-.874,2.3041,.6361;-1.3866,1.373,1.7175;2.7552,-2.3789,1.0621;2.885,-1.9997,.165;1.8471,-2.6958,1.0444; 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 1060.0421350870 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 2.030e-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 0.029 sec Total time needed 0.039 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:-.8533,-1.3626,.194;-2.2491,-1.3516,-.0219;-.5521,-.6195,1.3576;-.4341,-2.6822,.3768;-.1674,-.7248,-.9298;-.5798,-.9732,-1.7597;1.3869,.1342,2.0598;-2.5545,2.0098,-1.8891;2.9892,-.1476,-1.0434;-3.4012,1.3476,-.5497;-2.8784,1.7285,.1886;3.0462,1.481,-.2313;2.8744,1.129,.6646;-3.2126,.4038,-.487;2.2103,1.8873,-.4962;-1.9824,2.4852,-2.539;-2.2792,3.3951,-2.4942;2.3448,.1536,2.1379;2.5997,-.7556,1.8789;2.7438,-1.0503,-1.335;1.7769,-1.028,-1.319;.1843,2.0232,-.8232;.1089,1.0487,-.8386;-.4171,2.3075,-1.537;-1.5749,2.2269,1.3156;-.874,2.3041,.6361;-1.3866,1.373,1.7175;2.7552,-2.3789,1.0621;2.885,-1.9997,.165;1.8471,-2.6958,1.0444; -1010.04998966 1060.04213509 -2070.09212475 -3528.92601621 1458.83389146 -2014.06466448 1004.01467482 2.00601118 60.999942567334 60.999942567334 121.999885134668 -64.210682022237 -5.521101283746 -69.731783305983 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 -678.4610 -678.3251 -678.0754 -527.3305 -527.2270 -527.1133 -527.0710 -527.0676 -526.6081 -526.6007 -526.4319 -526.4245 -188.7317 -32.2173 -31.0219 -30.8197 -27.5775 -27.1942 -27.1357 -26.9158 -26.8731 -26.6581 -26.4949 -26.4534 -26.0616 -14.1052 -13.2914 -13.0724 -12.9135 -12.7918 -12.6014 -12.4395 -12.3442 -12.2794 -12.1772 -11.7953 -11.7618 -10.2885 -10.1161 -9.7570 -9.4379 -9.3695 -9.3137 -9.2329 -9.0748 -8.8970 -8.7890 -8.6974 -8.4724 -8.3360 -8.1252 -7.7674 -7.2464 -7.0346 -6.9554 -6.8856 -6.7127 -6.5477 -6.4308 -6.2919 -6.1393 5.4913 6.4794 7.0769 7.2581 7.8728 8.3458 8.9838 9.4238 10.0741 10.2841 11.0664 11.1319 11.4156 11.6722 11.8694 11.9967 12.2001 12.2734 12.6300 12.9007 14.2369 15.6004 16.7497 17.5842 18.3553 24.9387 25.8593 26.0979 26.4678 26.7791 27.1728 27.4622 27.7614 28.0401 28.4332 28.6591 28.9978 29.0876 29.4364 29.6624 29.9649 30.2197 30.5518 30.7954 31.1091 31.1666 31.4169 31.7700 31.9693 32.4917 32.5700 32.9141 33.0263 33.9153 34.0517 34.1520 34.3985 34.5827 34.6154 35.0561 35.3065 35.6508 35.8257 35.9530 36.3493 36.4276 36.5935 36.9202 37.2572 37.4481 38.0268 38.4043 38.7243 39.7923 40.2552 40.4948 40.7272 41.5645 41.9340 42.4638 42.7587 43.0714 44.1917 44.5794 45.2421 46.0008 48.3606 49.0337 49.6621 50.4620 50.8156 51.0809 51.1445 51.3503 51.3902 51.5680 51.6605 51.6847 51.7924 51.8553 51.9196 52.0521 52.1719 52.2161 52.2304 52.3099 52.3618 52.4534 52.5797 52.6542 52.8500 52.9183 53.1681 53.3696 53.5884 53.7231 54.0279 54.6544 55.2467 55.8017 56.3152 56.7274 57.1442 57.5866 57.8093 58.0931 58.4395 59.5715 60.0025 65.6033 69.3763 69.5283 70.1598 70.4173 71.4088 71.5450 71.6384 71.7557 72.1847 73.1768 73.4346 74.6603 76.0549 76.5963 76.8591 77.4370 77.5343 77.7093 77.8933 78.1987 78.5351 87.6132 91.3193 92.0264 92.3990 273.9033 690.8980 691.5993 695.1730 695.8505 696.5102 696.7040 698.2192 699.1195 699.1894 893.4150 894.5441 902.3688 -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 0.714725 -0.413780 -0.415774 -0.393166 -0.748899 0.430776 0.423190 0.446662 0.436827 -0.901199 0.440324 -0.899520 0.437583 0.445118 0.430961 -0.873772 0.402237 -0.887023 0.439633 -0.902910 0.429522 -0.916983 0.461227 0.438631 -0.882479 0.440852 0.432547 -0.887601 0.442279 0.430007 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 4.2853 9.4138 9.4158 9.3932 8.7489 0.5692 0.5768 0.5533 0.5632 8.9012 0.5597 8.8995 0.5624 0.5549 0.5690 8.8738 0.5978 8.8870 0.5604 8.9029 0.5705 8.9170 0.5388 0.5614 8.8825 0.5591 0.5675 8.8876 0.5577 0.5700 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 0.7147 -0.4138 -0.4158 -0.3932 -0.7489 0.4308 0.4232 0.4467 0.4368 -0.9012 0.4403 -0.8995 0.4376 0.4451 0.4310 -0.8738 0.4022 -0.8870 0.4396 -0.9029 0.4295 -0.9170 0.4612 0.4386 -0.8825 0.4409 0.4325 -0.8876 0.4423 0.4300 3.6409 0.9926 0.9901 1.0124 1.8842 0.7912 0.8226 0.8299 0.8373 1.6442 0.8341 1.6350 0.8332 0.8110 0.8253 1.6387 0.8168 1.6421 0.8334 1.6349 0.8280 1.6529 0.8052 0.8325 1.6591 0.8310 0.8137 1.6463 0.8322 0.8118 3.6409 0.9926 0.9901 1.0124 1.8842 0.7912 0.8226 0.8299 0.8373 1.6442 0.8341 1.6350 0.8332 0.8110 0.8253 1.6387 0.8168 1.6421 0.8334 1.6349 0.8280 1.6529 0.8052 0.8325 1.6591 0.8310 0.8137 1.6463 0.8322 0.8118 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8862 0.8545 0.9467 0.8521 0.7812 0.1199 0.7728 0.1722 0.6564 0.1503 0.6883 0.6771 0.7414 0.1578 0.6939 0.7461 0.1394 0.8184 0.1332 0.6871 0.1482 0.7366 0.1594 0.6738 0.6977 0.1435 0.6878 0.7669 0.6739 0.7756 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013055038 -1009.955513785816 8.08315 -9.64823 -1.56508 15.13420 -14.63542 0.49878 -5.09859 4.31387 -0.78473 1.82045 4.62722 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:-.8533,-1.3626,.194;-2.2491,-1.3516,-.0219;-.5521,-.6195,1.3576;-.4341,-2.6822,.3768;-.1674,-.7248,-.9298;-.5798,-.9732,-1.7597;1.3869,.1342,2.0598;-2.5545,2.0098,-1.8891;2.9892,-.1476,-1.0434;-3.4012,1.3476,-.5497;-2.8784,1.7285,.1886;3.0462,1.481,-.2313;2.8744,1.129,.6646;-3.2126,.4038,-.487;2.2103,1.8873,-.4962;-1.9824,2.4852,-2.539;-2.2792,3.3951,-2.4942;2.3448,.1536,2.1379;2.5997,-.7556,1.8789;2.7438,-1.0503,-1.335;1.7769,-1.028,-1.319;.1843,2.0232,-.8232;.1089,1.0487,-.8386;-.4171,2.3075,-1.537;-1.5749,2.2269,1.3156;-.874,2.3041,.6361;-1.3866,1.373,1.7175;2.7552,-2.3789,1.0621;2.885,-1.9997,.165;1.8471,-2.6958,1.0444; 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 1060.0421350870 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 2.030e-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 0.015 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:-.8533,-1.3626,.194;-2.2491,-1.3516,-.0219;-.5521,-.6195,1.3576;-.4341,-2.6822,.3768;-.1674,-.7248,-.9298;-.5798,-.9732,-1.7597;1.3869,.1342,2.0598;-2.5545,2.0098,-1.8891;2.9892,-.1476,-1.0434;-3.4012,1.3476,-.5497;-2.8784,1.7285,.1886;3.0462,1.481,-.2313;2.8744,1.129,.6646;-3.2126,.4038,-.487;2.2103,1.8873,-.4962;-1.9824,2.4852,-2.539;-2.2792,3.3951,-2.4942;2.3448,.1536,2.1379;2.5997,-.7556,1.8789;2.7438,-1.0503,-1.335;1.7769,-1.028,-1.319;.1843,2.0232,-.8232;.1089,1.0487,-.8386;-.4171,2.3075,-1.537;-1.5749,2.2269,1.3156;-.874,2.3041,.6361;-1.3866,1.373,1.7175;2.7552,-2.3789,1.0621;2.885,-1.9997,.165;1.8471,-2.6958,1.0444; -1010.04997798 1060.04213509 -2070.09211307 -3528.92540774 1458.83329467 -2014.06392938 1004.01395140 2.00601190 60.999942567462 60.999942567462 121.999885134924 -64.210660924309 -5.521100572862 -69.731761497172 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 -678.4607 -678.3251 -678.0755 -527.3307 -527.2259 -527.1109 -527.0718 -527.0675 -526.6077 -526.5996 -526.4310 -526.4232 -188.7315 -32.2173 -31.0218 -30.8197 -27.5773 -27.1942 -27.1354 -26.9156 -26.8727 -26.6580 -26.4946 -26.4531 -26.0613 -14.1050 -13.2914 -13.0724 -12.9133 -12.7917 -12.6012 -12.4393 -12.3441 -12.2792 -12.1770 -11.7953 -11.7617 -10.2885 -10.1158 -9.7569 -9.4379 -9.3695 -9.3136 -9.2328 -9.0747 -8.8969 -8.7888 -8.6972 -8.4723 -8.3358 -8.1252 -7.7672 -7.2464 -7.0343 -6.9550 -6.8853 -6.7127 -6.5475 -6.4305 -6.2917 -6.1389 5.4914 6.4794 7.0770 7.2581 7.8729 8.3459 8.9839 9.4239 10.0742 10.2843 11.0664 11.1319 11.4156 11.6722 11.8695 11.9968 12.2002 12.2735 12.6299 12.9008 14.2370 15.6006 16.7498 17.5843 18.3554 24.9388 25.8593 26.0979 26.4679 26.7792 27.1729 27.4623 27.7615 28.0403 28.4333 28.6593 28.9978 29.0877 29.4366 29.6625 29.9650 30.2197 30.5518 30.7955 31.1092 31.1667 31.4170 31.7702 31.9694 32.4918 32.5701 32.9141 33.0264 33.9155 34.0518 34.1522 34.3987 34.5829 34.6156 35.0561 35.3067 35.6510 35.8258 35.9531 36.3494 36.4278 36.5936 36.9203 37.2572 37.4482 38.0268 38.4044 38.7243 39.7923 40.2552 40.4950 40.7272 41.5646 41.9341 42.4640 42.7587 43.0716 44.1918 44.5794 45.2422 46.0010 48.3607 49.0337 49.6622 50.4622 50.8157 51.0812 51.1446 51.3504 51.3901 51.5682 51.6606 51.6848 51.7926 51.8555 51.9197 52.0523 52.1720 52.2163 52.2306 52.3100 52.3620 52.4536 52.5799 52.6544 52.8501 52.9185 53.1682 53.3698 53.5886 53.7233 54.0280 54.6546 55.2468 55.8019 56.3153 56.7275 57.1443 57.5868 57.8094 58.0933 58.4397 59.5716 60.0026 65.6035 69.3764 69.5285 70.1599 70.4175 71.4089 71.5452 71.6386 71.7559 72.1849 73.1767 73.4347 74.6604 76.0551 76.5965 76.8593 77.4371 77.5347 77.7094 77.8934 78.1987 78.5351 87.6134 91.3193 92.0265 92.3991 273.9034 690.8984 691.6000 695.1735 695.8509 696.5108 696.7048 698.2202 699.1199 699.1898 893.4151 894.5441 902.3688 -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 0.714723 -0.413782 -0.415773 -0.393168 -0.748883 0.430769 0.423185 0.446661 0.436819 -0.901165 0.440313 -0.899502 0.437573 0.445103 0.430956 -0.873779 0.402240 -0.887009 0.439626 -0.902900 0.429519 -0.916995 0.461229 0.438635 -0.882477 0.440852 0.432546 -0.887595 0.442273 0.430006 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 4.2853 9.4138 9.4158 9.3932 8.7489 0.5692 0.5768 0.5533 0.5632 8.9012 0.5597 8.8995 0.5624 0.5549 0.5690 8.8738 0.5978 8.8870 0.5604 8.9029 0.5705 8.9170 0.5388 0.5614 8.8825 0.5591 0.5675 8.8876 0.5577 0.5700 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 0.7147 -0.4138 -0.4158 -0.3932 -0.7489 0.4308 0.4232 0.4467 0.4368 -0.9012 0.4403 -0.8995 0.4376 0.4451 0.4310 -0.8738 0.4022 -0.8870 0.4396 -0.9029 0.4295 -0.9170 0.4612 0.4386 -0.8825 0.4409 0.4325 -0.8876 0.4423 0.4300 3.6409 0.9926 0.9901 1.0124 1.8842 0.7912 0.8226 0.8299 0.8373 1.6443 0.8341 1.6350 0.8332 0.8110 0.8253 1.6387 0.8168 1.6421 0.8334 1.6349 0.8280 1.6529 0.8052 0.8325 1.6591 0.8310 0.8137 1.6463 0.8322 0.8118 3.6409 0.9926 0.9901 1.0124 1.8842 0.7912 0.8226 0.8299 0.8373 1.6443 0.8341 1.6350 0.8332 0.8110 0.8253 1.6387 0.8168 1.6421 0.8334 1.6349 0.8280 1.6529 0.8052 0.8325 1.6591 0.8310 0.8137 1.6463 0.8322 0.8118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8862 0.8545 0.9467 0.8521 0.7812 0.1199 0.7728 0.1722 0.6563 0.1503 0.6883 0.6771 0.7414 0.1578 0.6939 0.7461 0.1394 0.8184 0.1332 0.6871 0.1482 0.7366 0.1594 0.6738 0.6977 0.1435 0.6878 0.7669 0.6739 0.7756 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013055038 -1009.955502105285 8.08315 -9.64826 -1.56511 15.13420 -14.63538 0.49881 -5.09859 4.31381 -0.78479 1.82052 4.62739