Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4708,-.9715,-1.0895;2.843,-.6141,-.9141;1.1553,-.7897,-2.4562;1.3092,-2.3201,-.7727;.6297,-.169,-.2244;-.1815,-3.1788,-1.7293;-5.0949,-.8272,2.2893;-.6381,2.9133,-1.9298;-1.0049,3.7352,-2.2602;-2.5513,-2.3622,1.5084;-2.6814,-2.2341,.4674;-.0551,2.5463,-2.6445;-3.2608,-1.7857,1.9823;-.9493,-3.1986,-2.3156;-.6676,-2.6759,-3.0699;-4.1832,-.7718,2.5822;-3.8286,.1176,2.2812;1.578,2.0103,2.7735;2.1058,1.1923,2.69;1.5352,2.3779,1.877;1.0787,1.8298,-3.6212;.9978,.8803,-3.4613;1.9577,2.0395,-3.2752;-2.8749,-1.9557,-.9106;-2.2313,-2.4517,-1.4716;-2.6975,-1.0078,-1.0585;2.7511,-.5119,2.3928;3.0273,-.6528,1.483;1.9968,-1.0999,2.5096;-1.9298,.641,-.7548;-1.7695,1.4312,-1.2949;-1.0305,.2904,-.583;-.3197,-1.2839,2.1035;-.5107,-.4871,2.6456;.0497,-.9375,1.2638;-3.0447,1.3965,1.7314;-2.2656,1.4831,2.3077;-2.6908,1.1973,.8449;3.4039,1.9385,-1.8601;3.3812,1.0012,-1.606;4.3286,2.1845,-1.9251;1.3376,2.4982,-.0144;2.1322,2.5488,-.5697;.6038,2.8375,-.5617;-.7667,1.1043,3.3497;-.9055,1.1424,4.2983;.9606,.7426,-.084;.1236,1.5358,3.1678;-1.6296,-2.0009,1.7754; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2126.9205682052 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 1.752e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.084 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4708,-.9715,-1.0895;2.843,-.6141,-.9141;1.1553,-.7897,-2.4562;1.3092,-2.3201,-.7727;.6297,-.169,-.2244;-.1815,-3.1788,-1.7293;-5.0949,-.8272,2.2893;-.6381,2.9133,-1.9298;-1.0049,3.7352,-2.2602;-2.5513,-2.3622,1.5084;-2.6814,-2.2341,.4674;-.0551,2.5463,-2.6445;-3.2608,-1.7857,1.9823;-.9493,-3.1986,-2.3156;-.6676,-2.6759,-3.0699;-4.1832,-.7718,2.5822;-3.8286,.1176,2.2812;1.578,2.0103,2.7735;2.1058,1.1923,2.69;1.5352,2.3779,1.877;1.0787,1.8298,-3.6212;.9978,.8803,-3.4613;1.9577,2.0395,-3.2752;-2.8749,-1.9557,-.9106;-2.2313,-2.4517,-1.4716;-2.6975,-1.0078,-1.0585;2.7511,-.5119,2.3928;3.0273,-.6528,1.483;1.9968,-1.0999,2.5096;-1.9298,.641,-.7548;-1.7695,1.4312,-1.2949;-1.0305,.2904,-.583;-.3197,-1.2839,2.1035;-.5107,-.4871,2.6456;.0497,-.9375,1.2638;-3.0447,1.3965,1.7314;-2.2656,1.4831,2.3077;-2.6908,1.1973,.8449;3.4039,1.9385,-1.8601;3.3812,1.0012,-1.606;4.3286,2.1845,-1.9251;1.3376,2.4982,-.0144;2.1322,2.5488,-.5697;.6038,2.8375,-.5617;-.7667,1.1043,3.3497;-.9055,1.1424,4.2983;.9606,.7426,-.084;.1236,1.5358,3.1678;-1.6296,-2.0009,1.7754; -1468.29461384 2126.92056821 -3595.21518204 -6274.14911567 2678.93393363 -2927.54953992 1459.25492608 2.00619473 90.999911397294 90.999911397294 181.999822794589 -94.319211767378 -8.221706247505 -102.540918014883 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9093 -681.6964 -681.5600 -531.4213 -531.3931 -530.9377 -530.8209 -530.7003 -530.6669 -530.6130 -530.5733 -530.5615 -530.5108 -530.4799 -530.4428 -530.2807 -530.0828 -530.0051 -192.0974 -35.6304 -34.4066 -34.2793 -31.9487 -31.4165 -31.0860 -30.8660 -30.7836 -30.7185 -30.6488 -30.5805 -30.4759 -30.4459 -30.3888 -30.0953 -29.9089 -29.8225 -29.7567 -17.5908 -17.3366 -17.3001 -17.2824 -17.0076 -16.6907 -16.6568 -16.6052 -16.5542 -16.5123 -16.4367 -16.3389 -16.2657 -16.1775 -16.0449 -15.9950 -15.8993 -15.2964 -15.0758 -14.0890 -13.8121 -13.6772 -13.5294 -13.4583 -13.2688 -13.1660 -12.9805 -12.7250 -12.6475 -12.5905 -12.4679 -12.3549 -12.2534 -12.1812 -11.9777 -11.8744 -11.8090 -11.5844 -11.5247 -11.1921 -11.1624 -10.8044 -10.6135 -10.5516 -10.5007 -10.4838 -10.4525 -10.4198 -10.3683 -10.2496 -10.2458 -10.0634 -9.9328 -9.8635 1.8690 2.6571 3.0601 3.3905 3.5058 3.8620 4.5006 4.6926 4.7650 5.2812 5.7169 6.0061 6.1871 6.3352 6.5016 6.8081 7.0635 7.2462 7.8851 7.9615 8.2046 8.2599 8.6518 8.8141 8.9219 8.9925 9.1373 9.2100 9.3998 9.6037 9.8349 10.1269 10.4139 11.3894 12.6150 13.8207 14.5982 15.1371 20.4730 20.8595 21.6981 22.2938 22.3100 22.5978 22.7457 22.8736 23.0874 23.2529 23.4799 23.5566 23.7793 24.0240 24.2083 24.3441 24.3707 24.4166 24.7373 24.9144 25.4715 25.5383 25.8121 26.0392 26.1303 26.2717 26.5225 26.5741 26.6827 26.8659 27.2718 27.4025 27.5004 27.8926 27.9556 28.0537 28.1898 28.5202 28.6230 28.8139 29.3491 29.4696 29.6668 29.9433 30.0014 30.2256 30.5758 30.6394 30.7197 31.0466 31.2760 31.2986 31.5127 31.7023 31.8760 32.1503 32.3298 32.3792 32.4854 32.5759 32.7747 32.9142 32.9844 33.1775 33.3985 33.6408 34.0509 34.2496 34.6089 35.0312 35.1457 35.3175 35.5991 35.7968 36.0357 36.2901 36.5426 36.8079 36.9485 37.3999 37.5686 38.0128 38.2161 38.5760 38.7684 39.8116 40.0733 40.2655 40.7229 41.4344 41.9866 42.2322 44.7829 45.7772 46.1007 46.4669 46.8159 46.8985 47.0552 47.3504 47.3980 47.5885 47.6510 47.7312 47.8160 47.9045 47.9708 47.9960 48.0102 48.0547 48.0791 48.1401 48.1928 48.2435 48.2765 48.3064 48.3252 48.3911 48.4037 48.4795 48.4973 48.5634 48.6651 48.7419 48.8038 48.8266 49.0074 49.1957 49.2391 49.3876 49.4594 49.7584 49.8438 49.9597 50.0492 50.1824 50.5852 50.6434 51.2643 51.3203 51.8670 52.2174 52.3493 52.6825 52.8553 53.2137 53.3369 53.5236 53.5699 53.6522 54.0903 54.2923 54.4360 54.7505 55.1069 55.4588 56.6415 57.1886 62.9583 65.3761 65.9145 66.2701 66.5422 66.8841 67.7043 68.2600 68.6936 68.9199 69.2641 69.3478 69.4416 69.7254 69.9048 69.9781 70.5459 71.4237 72.6606 73.0574 73.1156 73.2453 73.4104 73.5277 74.2017 74.4707 74.5804 74.9004 75.1078 75.2624 76.0385 76.3314 76.7825 78.5549 79.7232 85.2606 87.9183 88.8610 89.3444 270.6946 686.9711 688.1765 689.1038 690.1175 690.6320 691.6205 691.8904 692.8014 694.3818 694.7847 695.7040 696.1480 696.2454 697.3980 698.2723 890.8137 891.1143 899.2351 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725498 -0.426479 -0.410042 -0.387324 -0.802522 0.467917 0.432578 -0.886235 0.433627 -0.899746 0.491559 0.463977 0.489763 -0.845567 0.437160 -0.880610 0.468575 -0.897947 0.450302 0.455201 -0.874017 0.457435 0.445569 -0.909458 0.470363 0.459781 -0.847402 0.448153 0.437671 -0.912646 0.454725 0.462197 -0.923615 0.453657 0.473719 -0.903553 0.451422 0.446236 -0.871885 0.474133 0.441429 -0.900952 0.451828 0.459183 -0.891842 0.435099 0.465244 0.472270 0.495569 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2745 9.4265 9.4100 9.3873 8.8025 0.5321 0.5674 8.8862 0.5664 8.8997 0.5084 0.5360 0.5102 8.8456 0.5628 8.8806 0.5314 8.8979 0.5497 0.5448 8.8740 0.5426 0.5544 8.9095 0.5296 0.5402 8.8474 0.5518 0.5623 8.9126 0.5453 0.5378 8.9236 0.5463 0.5263 8.9036 0.5486 0.5538 8.8719 0.5259 0.5586 8.9010 0.5482 0.5408 8.8918 0.5649 0.5348 0.5277 0.5044 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7255 -0.4265 -0.4100 -0.3873 -0.8025 0.4679 0.4326 -0.8862 0.4336 -0.8997 0.4916 0.4640 0.4898 -0.8456 0.4372 -0.8806 0.4686 -0.8979 0.4503 0.4552 -0.8740 0.4574 0.4456 -0.9095 0.4704 0.4598 -0.8474 0.4482 0.4377 -0.9126 0.4547 0.4622 -0.9236 0.4537 0.4737 -0.9036 0.4514 0.4462 -0.8719 0.4741 0.4414 -0.9010 0.4518 0.4592 -0.8918 0.4351 0.4652 0.4723 0.4956 3.6213 0.9829 1.0025 1.0268 1.8461 0.7897 0.7950 1.6751 0.7948 1.6765 0.7816 0.8098 0.7880 1.7087 0.7948 1.6673 0.8069 1.6623 0.8192 0.8062 1.6822 0.8009 0.8121 1.6611 0.8053 0.8079 1.6891 0.7957 0.8095 1.6689 0.8097 0.8073 1.6522 0.8212 0.7932 1.6494 0.8131 0.8223 1.6848 0.7874 0.7891 1.6806 0.8120 0.8115 1.6783 0.7926 0.8069 0.8037 0.7823 3.6213 0.9829 1.0025 1.0268 1.8461 0.7897 0.7950 1.6751 0.7948 1.6765 0.7816 0.8098 0.7880 1.7087 0.7948 1.6673 0.8069 1.6623 0.8192 0.8062 1.6822 0.8009 0.8121 1.6611 0.8053 0.8079 1.6891 0.7957 0.8095 1.6689 0.8097 0.8073 1.6522 0.8212 0.7932 1.6494 0.8131 0.8223 1.6848 0.7874 0.7891 1.6806 0.8120 0.8115 1.6783 0.7926 0.8069 0.8037 0.7823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8104 0.8784 0.9177 0.8784 0.1366 0.1256 0.6385 0.7148 0.7923 0.7916 0.6263 0.1251 0.5045 0.5478 0.5565 0.2737 0.1797 0.2372 0.7851 0.1604 0.6009 0.2036 0.6893 0.7131 0.2122 0.1285 0.7238 0.7314 0.6434 0.6877 0.1163 0.7601 0.7593 0.7118 0.6583 0.1244 0.6649 0.6546 0.2225 0.1494 0.7028 0.6958 0.1093 0.6808 0.7863 0.1041 0.7045 0.6818 0.1480 0.7896 0.5886 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024202916 -1468.140865029107 -15.12756 15.31403 0.18646 14.01351 -12.09823 1.91528 11.16025 -11.87219 -0.71193 2.05181 5.21528 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4721,-.9717,-1.0902;2.844,-.6133,-.9162;1.1546,-.79,-2.4568;1.3115,-2.32,-.773;.6311,-.1695,-.2246;-.1768,-3.1761,-1.7284;-5.0949,-.8268,2.2888;-.6406,2.9111,-1.9306;-1.0078,3.735,-2.2557;-2.5511,-2.3617,1.5093;-2.6815,-2.2329,.4682;-.0482,2.5554,-2.6435;-3.2602,-1.7848,1.9833;-.9485,-3.2007,-2.309;-.6722,-2.684,-3.07;-4.1834,-.7704,2.5821;-3.8291,.1182,2.2788;1.5766,2.0096,2.7727;2.1055,1.1924,2.69;1.5344,2.3767,1.8759;1.0784,1.8293,-3.6208;.998,.8798,-3.4614;1.9575,2.0398,-3.2755;-2.8756,-1.9549,-.9093;-2.2326,-2.4498,-1.4715;-2.6995,-1.0067,-1.0572;2.7491,-.5115,2.3912;3.0264,-.6528,1.4818;1.9978,-1.1028,2.5089;-1.9286,.6403,-.7546;-1.769,1.4307,-1.2948;-1.0292,.2899,-.5833;-.3187,-1.2846,2.1036;-.5143,-.4873,2.6433;.0468,-.9388,1.262;-3.0442,1.3974,1.731;-2.2649,1.4825,2.3072;-2.6907,1.197,.8446;3.405,1.9399,-1.8599;3.3827,1.0025,-1.6066;4.3294,2.1868,-1.9234;1.3359,2.4974,-.015;2.1318,2.5476,-.5685;.6035,2.8378,-.5636;-.7665,1.1029,3.35;-.9052,1.1417,4.2985;.9618,.7423,-.0846;.1229,1.5362,3.167;-1.6292,-2.0011,1.7761; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2127.0714572117 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 1.752e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.065 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4721,-.9717,-1.0902;2.844,-.6133,-.9162;1.1546,-.79,-2.4568;1.3115,-2.32,-.773;.6311,-.1695,-.2246;-.1768,-3.1761,-1.7284;-5.0949,-.8268,2.2888;-.6406,2.9111,-1.9306;-1.0078,3.735,-2.2557;-2.5511,-2.3617,1.5093;-2.6815,-2.2329,.4682;-.0482,2.5554,-2.6435;-3.2602,-1.7848,1.9833;-.9485,-3.2007,-2.309;-.6722,-2.684,-3.07;-4.1834,-.7704,2.5821;-3.8291,.1182,2.2788;1.5766,2.0096,2.7727;2.1055,1.1924,2.69;1.5344,2.3767,1.8759;1.0784,1.8293,-3.6208;.998,.8798,-3.4614;1.9575,2.0398,-3.2755;-2.8756,-1.9549,-.9093;-2.2326,-2.4498,-1.4715;-2.6995,-1.0067,-1.0572;2.7491,-.5115,2.3912;3.0264,-.6528,1.4818;1.9978,-1.1028,2.5089;-1.9286,.6403,-.7546;-1.769,1.4307,-1.2948;-1.0292,.2899,-.5833;-.3187,-1.2846,2.1036;-.5143,-.4873,2.6433;.0468,-.9388,1.262;-3.0442,1.3974,1.731;-2.2649,1.4825,2.3072;-2.6907,1.197,.8446;3.405,1.9399,-1.8599;3.3827,1.0025,-1.6066;4.3294,2.1868,-1.9234;1.3359,2.4974,-.015;2.1318,2.5476,-.5685;.6035,2.8378,-.5636;-.7665,1.1029,3.35;-.9052,1.1417,4.2985;.9618,.7423,-.0846;.1229,1.5362,3.167;-1.6292,-2.0011,1.7761; -1468.29463278 2127.07145721 -3595.36608999 -6274.46676043 2679.10067044 -2927.55059714 1459.25596436 2.00619403 90.999917822715 90.999917822715 181.999835645430 -94.319439543504 -8.221775693620 -102.541215237124 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9075 -681.6854 -681.5667 -531.4212 -531.3901 -530.9361 -530.8241 -530.7000 -530.6608 -530.6005 -530.5725 -530.5550 -530.5078 -530.4740 -530.4414 -530.2722 -530.0803 -530.0061 -192.0926 -35.6281 -34.4056 -34.2766 -31.9467 -31.4171 -31.0861 -30.8630 -30.7784 -30.7173 -30.6474 -30.5754 -30.4708 -30.4450 -30.3847 -30.0925 -29.9066 -29.8169 -29.7540 -17.5900 -17.3346 -17.2973 -17.2791 -17.0063 -16.6878 -16.6536 -16.6047 -16.5522 -16.5117 -16.4342 -16.3342 -16.2604 -16.1769 -16.0425 -15.9935 -15.8963 -15.2918 -15.0747 -14.0877 -13.8083 -13.6749 -13.5269 -13.4595 -13.2650 -13.1624 -12.9786 -12.7231 -12.6441 -12.5883 -12.4653 -12.3528 -12.2478 -12.1793 -11.9755 -11.8709 -11.8072 -11.5824 -11.5226 -11.1919 -11.1575 -10.8011 -10.6140 -10.5492 -10.5017 -10.4835 -10.4496 -10.4183 -10.3629 -10.2439 -10.2398 -10.0554 -9.9296 -9.8624 1.8717 2.6593 3.0638 3.3924 3.5082 3.8648 4.5026 4.6930 4.7659 5.2875 5.7213 6.0084 6.1904 6.3448 6.5020 6.8110 7.0622 7.2528 7.8806 7.9641 8.2119 8.2687 8.6589 8.8177 8.9224 8.9961 9.1411 9.2151 9.4066 9.6097 9.8412 10.1276 10.4173 11.3952 12.6178 13.8195 14.6082 15.1441 20.4708 20.8648 21.7006 22.2930 22.3096 22.6066 22.7434 22.8727 23.0907 23.2550 23.4848 23.5588 23.7804 24.0273 24.2072 24.3404 24.3720 24.4207 24.7387 24.9136 25.4689 25.5356 25.8093 26.0430 26.1326 26.2740 26.5259 26.5744 26.6829 26.8652 27.2694 27.4036 27.4993 27.8911 27.9628 28.0602 28.1954 28.5249 28.6291 28.8208 29.3524 29.4798 29.6704 29.9513 30.0047 30.2294 30.5843 30.6453 30.7202 31.0464 31.2824 31.3002 31.5213 31.7049 31.8841 32.1573 32.3305 32.3860 32.4928 32.5865 32.7710 32.9165 32.9904 33.1805 33.3980 33.6434 34.0474 34.2541 34.6113 35.0355 35.1446 35.3198 35.6080 35.7971 36.0362 36.2937 36.5238 36.7998 36.9474 37.3910 37.5654 38.0035 38.2220 38.5729 38.7723 39.8067 40.0941 40.2600 40.7220 41.4457 41.9889 42.2405 44.7902 45.7789 46.0989 46.4694 46.8187 46.9043 47.0607 47.3537 47.3990 47.5914 47.6568 47.7369 47.8192 47.9087 47.9724 47.9977 48.0137 48.0562 48.0856 48.1411 48.1934 48.2533 48.2771 48.3056 48.3263 48.3875 48.4019 48.4822 48.5007 48.5650 48.6696 48.7459 48.8051 48.8292 49.0112 49.1998 49.2410 49.3880 49.4618 49.7587 49.8501 49.9660 50.0547 50.1858 50.5960 50.6527 51.2706 51.3226 51.8725 52.2165 52.3514 52.6792 52.8557 53.2173 53.3386 53.5285 53.5717 53.6598 54.0954 54.2968 54.4529 54.7532 55.1056 55.4636 56.6458 57.1946 62.9589 65.3849 65.9366 66.2798 66.5588 66.8898 67.7060 68.2603 68.6998 68.9289 69.2815 69.3565 69.4579 69.7376 69.9110 69.9813 70.5469 71.4265 72.6663 73.0587 73.1183 73.2345 73.4065 73.5206 74.2109 74.4725 74.5929 74.9138 75.1133 75.2753 76.0441 76.3475 76.8125 78.5438 79.7345 85.2648 87.9209 88.8632 89.3551 270.7011 686.9718 688.1822 689.1202 690.1206 690.6302 691.6262 691.8965 692.8101 694.3898 694.7877 695.7082 696.1533 696.2590 697.4039 698.2762 890.8196 891.1147 899.2406 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725458 -0.426405 -0.410275 -0.387098 -0.802573 0.468230 0.432535 -0.886060 0.433455 -0.899740 0.491574 0.463999 0.489655 -0.845699 0.436816 -0.880545 0.468463 -0.898082 0.450561 0.455159 -0.873988 0.457718 0.445442 -0.909543 0.470464 0.459857 -0.847645 0.448122 0.438002 -0.912951 0.455105 0.462213 -0.923444 0.453717 0.473662 -0.903491 0.451371 0.446137 -0.871927 0.474128 0.441418 -0.900803 0.451691 0.458925 -0.891921 0.435101 0.465383 0.472437 0.495393 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2745 9.4264 9.4103 9.3871 8.8026 0.5318 0.5675 8.8861 0.5665 8.8997 0.5084 0.5360 0.5103 8.8457 0.5632 8.8805 0.5315 8.8981 0.5494 0.5448 8.8740 0.5423 0.5546 8.9095 0.5295 0.5401 8.8476 0.5519 0.5620 8.9130 0.5449 0.5378 8.9234 0.5463 0.5263 8.9035 0.5486 0.5539 8.8719 0.5259 0.5586 8.9008 0.5483 0.5411 8.8919 0.5649 0.5346 0.5276 0.5046 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7255 -0.4264 -0.4103 -0.3871 -0.8026 0.4682 0.4325 -0.8861 0.4335 -0.8997 0.4916 0.4640 0.4897 -0.8457 0.4368 -0.8805 0.4685 -0.8981 0.4506 0.4552 -0.8740 0.4577 0.4454 -0.9095 0.4705 0.4599 -0.8476 0.4481 0.4380 -0.9130 0.4551 0.4622 -0.9234 0.4537 0.4737 -0.9035 0.4514 0.4461 -0.8719 0.4741 0.4414 -0.9008 0.4517 0.4589 -0.8919 0.4351 0.4654 0.4724 0.4954 3.6213 0.9830 1.0022 1.0272 1.8460 0.7896 0.7950 1.6753 0.7949 1.6764 0.7816 0.8097 0.7881 1.7084 0.7949 1.6673 0.8070 1.6622 0.8189 0.8062 1.6823 0.8008 0.8121 1.6610 0.8052 0.8078 1.6889 0.7957 0.8092 1.6687 0.8094 0.8074 1.6526 0.8211 0.7932 1.6494 0.8132 0.8224 1.6847 0.7874 0.7891 1.6806 0.8121 0.8118 1.6782 0.7927 0.8067 0.8035 0.7825 3.6213 0.9830 1.0022 1.0272 1.8460 0.7896 0.7950 1.6753 0.7949 1.6764 0.7816 0.8097 0.7881 1.7084 0.7949 1.6673 0.8070 1.6622 0.8189 0.8062 1.6823 0.8008 0.8121 1.6610 0.8052 0.8078 1.6889 0.7957 0.8092 1.6687 0.8094 0.8074 1.6526 0.8211 0.7932 1.6494 0.8132 0.8224 1.6847 0.7874 0.7891 1.6806 0.8121 0.8118 1.6782 0.7927 0.8067 0.8035 0.7825 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8106 0.8782 0.9176 0.8785 0.1366 0.1255 0.6384 0.7141 0.7923 0.7917 0.6260 0.1254 0.5043 0.5480 0.5563 0.2737 0.1799 0.2372 0.7855 0.1603 0.6009 0.2037 0.6892 0.7131 0.2122 0.1284 0.7235 0.7316 0.6434 0.6876 0.1164 0.7601 0.7592 0.7115 0.6583 0.1246 0.6648 0.6548 0.2229 0.1493 0.7027 0.6958 0.1094 0.6809 0.7863 0.1042 0.7045 0.6818 0.1479 0.7896 0.5885 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024205168 -1468.140848798141 -15.13352 15.32465 0.19113 14.01998 -12.09863 1.92136 11.16071 -11.87888 -0.71816 2.06007 5.23629 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4732,-.9716,-1.0915;2.8448,-.6124,-.9178;1.1551,-.7894,-2.4582;1.3137,-2.3198,-.7748;.6318,-.1702,-.2253;-.1746,-3.1729,-1.7265;-5.0952,-.8251,2.2876;-.6394,2.9129,-1.9287;-1.0074,3.7353,-2.2568;-2.552,-2.3611,1.5096;-2.6828,-2.2319,.4685;-.0542,2.5495,-2.6436;-3.2606,-1.784,1.9839;-.9483,-3.2026,-2.3045;-.6755,-2.6905,-3.0702;-4.184,-.7691,2.582;-3.829,.1195,2.2794;1.5757,2.0088,2.7723;2.1042,1.1913,2.6894;1.5332,2.3756,1.8754;1.0787,1.8318,-3.6196;.9982,.882,-3.4615;1.9579,2.0418,-3.2745;-2.8763,-1.954,-.9086;-2.233,-2.4501,-1.4691;-2.6988,-1.0061,-1.0568;2.749,-.512,2.3904;3.0254,-.6527,1.4805;1.9973,-1.1027,2.5081;-1.9275,.6405,-.7548;-1.7674,1.4305,-1.2955;-1.0284,.2893,-.5839;-.3188,-1.2852,2.1031;-.5128,-.4881,2.6435;.0476,-.9396,1.2618;-3.0439,1.3979,1.7301;-2.2649,1.4829,2.3068;-2.6899,1.1971,.8441;3.4061,1.9413,-1.8593;3.384,1.0035,-1.6073;4.3304,2.1887,-1.9218;1.3361,2.4965,-.0147;2.1317,2.5475,-.5685;.6031,2.8368,-.5625;-.767,1.1021,3.3495;-.9063,1.1403,4.298;.962,.7416,-.085;.1228,1.5348,3.1672;-1.6297,-2.0011,1.7761; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2127.0853955300 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 1.752e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.077 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4732,-.9716,-1.0915;2.8448,-.6124,-.9178;1.1551,-.7894,-2.4582;1.3137,-2.3198,-.7748;.6318,-.1702,-.2253;-.1746,-3.1729,-1.7265;-5.0952,-.8251,2.2876;-.6394,2.9129,-1.9287;-1.0074,3.7353,-2.2568;-2.552,-2.3611,1.5096;-2.6828,-2.2319,.4685;-.0542,2.5495,-2.6436;-3.2606,-1.784,1.9839;-.9483,-3.2026,-2.3045;-.6755,-2.6905,-3.0702;-4.184,-.7691,2.582;-3.829,.1195,2.2794;1.5757,2.0088,2.7723;2.1042,1.1913,2.6894;1.5332,2.3756,1.8754;1.0787,1.8318,-3.6196;.9982,.882,-3.4615;1.9579,2.0418,-3.2745;-2.8763,-1.954,-.9086;-2.233,-2.4501,-1.4691;-2.6988,-1.0061,-1.0568;2.749,-.512,2.3904;3.0254,-.6527,1.4805;1.9973,-1.1027,2.5081;-1.9275,.6405,-.7548;-1.7674,1.4305,-1.2955;-1.0284,.2893,-.5839;-.3188,-1.2852,2.1031;-.5128,-.4881,2.6435;.0476,-.9396,1.2618;-3.0439,1.3979,1.7301;-2.2649,1.4829,2.3068;-2.6899,1.1971,.8441;3.4061,1.9413,-1.8593;3.384,1.0035,-1.6073;4.3304,2.1887,-1.9218;1.3361,2.4965,-.0147;2.1317,2.5475,-.5685;.6031,2.8368,-.5625;-.767,1.1021,3.3495;-.9063,1.1403,4.298;.962,.7416,-.085;.1228,1.5348,3.1672;-1.6297,-2.0011,1.7761; -1468.29465464 2127.08539553 -3595.38005017 -6274.49076790 2679.11071773 -2927.55113313 1459.25647849 2.00619369 90.999919232852 90.999919232852 181.999838465704 -94.319545169514 -8.221816745068 -102.541361914582 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9082 -681.6852 -681.5690 -531.4187 -531.3898 -530.9370 -530.8203 -530.6999 -530.6609 -530.6044 -530.5716 -530.5585 -530.5095 -530.4749 -530.4435 -530.2739 -530.0799 -530.0052 -192.0937 -35.6294 -34.4071 -34.2776 -31.9469 -31.4153 -31.0867 -30.8636 -30.7794 -30.7163 -30.6473 -30.5764 -30.4724 -30.4454 -30.3860 -30.0947 -29.9063 -29.8178 -29.7538 -17.5906 -17.3346 -17.2975 -17.2794 -17.0097 -16.6894 -16.6560 -16.6055 -16.5519 -16.5121 -16.4355 -16.3365 -16.2622 -16.1794 -16.0425 -15.9934 -15.8972 -15.2919 -15.0765 -14.0878 -13.8090 -13.6750 -13.5262 -13.4584 -13.2658 -13.1640 -12.9791 -12.7241 -12.6445 -12.5885 -12.4657 -12.3523 -12.2502 -12.1802 -11.9754 -11.8728 -11.8076 -11.5834 -11.5222 -11.1903 -11.1582 -10.8039 -10.6123 -10.5488 -10.5006 -10.4828 -10.4508 -10.4192 -10.3650 -10.2460 -10.2420 -10.0567 -9.9298 -9.8617 1.8721 2.6597 3.0631 3.3909 3.5079 3.8644 4.5010 4.6934 4.7657 5.2857 5.7216 6.0097 6.1895 6.3495 6.5045 6.8106 7.0618 7.2506 7.8874 7.9657 8.2113 8.2684 8.6591 8.8179 8.9252 8.9952 9.1422 9.2143 9.4086 9.6079 9.8432 10.1284 10.4179 11.3992 12.6163 13.8152 14.6101 15.1461 20.4694 20.8635 21.7006 22.2931 22.3095 22.6021 22.7464 22.8742 23.0903 23.2563 23.4833 23.5574 23.7809 24.0277 24.2071 24.3401 24.3723 24.4186 24.7382 24.9124 25.4692 25.5334 25.8061 26.0418 26.1316 26.2751 26.5238 26.5711 26.6844 26.8647 27.2695 27.4024 27.5001 27.8899 27.9619 28.0583 28.1930 28.5217 28.6249 28.8211 29.3525 29.4774 29.6709 29.9535 30.0055 30.2314 30.5911 30.6463 30.7201 31.0442 31.2802 31.2999 31.5140 31.7082 31.8870 32.1476 32.3340 32.3894 32.4923 32.5897 32.7783 32.9177 32.9900 33.1817 33.3985 33.6440 34.0467 34.2548 34.6110 35.0349 35.1455 35.3201 35.6070 35.7940 36.0377 36.2927 36.5379 36.7920 36.9457 37.3958 37.5646 37.9981 38.2182 38.5706 38.7665 39.8109 40.0924 40.2609 40.7224 41.4508 41.9944 42.2320 44.7884 45.7810 46.0965 46.4682 46.8193 46.9023 47.0629 47.3554 47.4011 47.5914 47.6561 47.7334 47.8177 47.9073 47.9722 47.9976 48.0115 48.0560 48.0844 48.1397 48.1920 48.2454 48.2785 48.3067 48.3268 48.3893 48.4034 48.4817 48.5007 48.5642 48.6703 48.7456 48.8052 48.8287 49.0101 49.1994 49.2415 49.3889 49.4624 49.7598 49.8593 49.9695 50.0551 50.1845 50.5980 50.6510 51.2699 51.3230 51.8720 52.2194 52.3504 52.6812 52.8566 53.2179 53.3399 53.5297 53.5741 53.6531 54.0957 54.2951 54.4549 54.7569 55.1061 55.4624 56.6411 57.1912 62.9559 65.3851 65.9441 66.2791 66.5666 66.8925 67.7111 68.2639 68.7006 68.9324 69.2741 69.3545 69.4492 69.7360 69.9125 69.9827 70.5402 71.4218 72.6683 73.0699 73.1291 73.2418 73.4103 73.5290 74.2123 74.4758 74.5957 74.9018 75.1119 75.2782 76.0454 76.3446 76.8172 78.5457 79.7435 85.2647 87.9175 88.8635 89.3596 270.7006 686.9743 688.1847 689.1294 690.1223 690.6316 691.6314 691.8948 692.8098 694.3854 694.7918 695.7107 696.1542 696.2593 697.4027 698.2776 890.8212 891.1127 899.2412 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725464 -0.426293 -0.410498 -0.386861 -0.802678 0.468495 0.432524 -0.886148 0.433623 -0.899779 0.491564 0.464103 0.489663 -0.845995 0.436681 -0.880564 0.468457 -0.898108 0.450484 0.455236 -0.874084 0.457616 0.445588 -0.909448 0.470473 0.459847 -0.847570 0.448153 0.437905 -0.912873 0.454885 0.462216 -0.923476 0.453707 0.473612 -0.903512 0.451386 0.446185 -0.871890 0.474110 0.441410 -0.900982 0.451782 0.459226 -0.891966 0.435080 0.465377 0.472441 0.495433 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2745 9.4263 9.4105 9.3869 8.8027 0.5315 0.5675 8.8861 0.5664 8.8998 0.5084 0.5359 0.5103 8.8460 0.5633 8.8806 0.5315 8.8981 0.5495 0.5448 8.8741 0.5424 0.5544 8.9094 0.5295 0.5402 8.8476 0.5518 0.5621 8.9129 0.5451 0.5378 8.9235 0.5463 0.5264 8.9035 0.5486 0.5538 8.8719 0.5259 0.5586 8.9010 0.5482 0.5408 8.8920 0.5649 0.5346 0.5276 0.5046 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7255 -0.4263 -0.4105 -0.3869 -0.8027 0.4685 0.4325 -0.8861 0.4336 -0.8998 0.4916 0.4641 0.4897 -0.8460 0.4367 -0.8806 0.4685 -0.8981 0.4505 0.4552 -0.8741 0.4576 0.4456 -0.9094 0.4705 0.4598 -0.8476 0.4482 0.4379 -0.9129 0.4549 0.4622 -0.9235 0.4537 0.4736 -0.9035 0.4514 0.4462 -0.8719 0.4741 0.4414 -0.9010 0.4518 0.4592 -0.8920 0.4351 0.4654 0.4724 0.4954 3.6213 0.9831 1.0019 1.0276 1.8459 0.7895 0.7950 1.6753 0.7948 1.6764 0.7815 0.8096 0.7881 1.7080 0.7949 1.6673 0.8070 1.6622 0.8190 0.8061 1.6821 0.8008 0.8120 1.6611 0.8052 0.8078 1.6890 0.7957 0.8093 1.6687 0.8096 0.8074 1.6525 0.8211 0.7933 1.6494 0.8132 0.8223 1.6847 0.7874 0.7891 1.6806 0.8121 0.8115 1.6781 0.7927 0.8067 0.8035 0.7824 3.6213 0.9831 1.0019 1.0276 1.8459 0.7895 0.7950 1.6753 0.7948 1.6764 0.7815 0.8096 0.7881 1.7080 0.7949 1.6673 0.8070 1.6622 0.8190 0.8061 1.6821 0.8008 0.8120 1.6611 0.8052 0.8078 1.6890 0.7957 0.8093 1.6687 0.8096 0.8074 1.6525 0.8211 0.7933 1.6494 0.8132 0.8223 1.6847 0.7874 0.7891 1.6806 0.8121 0.8115 1.6781 0.7927 0.8067 0.8035 0.7824 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8109 0.8782 0.9175 0.8785 0.1367 0.1254 0.6383 0.7134 0.7923 0.7916 0.6261 0.1254 0.5042 0.5481 0.5563 0.2739 0.1797 0.2371 0.7858 0.1602 0.6009 0.2037 0.6892 0.7129 0.2124 0.1285 0.7236 0.7315 0.6434 0.6875 0.1165 0.7601 0.7592 0.7115 0.6582 0.1245 0.6647 0.6548 0.2228 0.1494 0.7027 0.6958 0.1094 0.6809 0.7863 0.1042 0.7045 0.6816 0.1480 0.7896 0.5883 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024207286 -1468.140855799963 -15.15004 15.33532 0.18528 14.00847 -12.09342 1.91505 11.16773 -11.89220 -0.72447 2.05587 5.22561 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.475,-.9714,-1.094;2.8462,-.6116,-.9197;1.1573,-.7881,-2.4608;1.3165,-2.3201,-.779;.6325,-.1717,-.2273;-.1744,-3.1681,-1.7217;-5.096,-.8222,2.2868;-.6403,2.9125,-1.9281;-1.0086,3.7354,-2.2545;-2.5542,-2.3601,1.5104;-2.6854,-2.2309,.4691;-.0538,2.5511,-2.6431;-3.2624,-1.7825,1.9844;-.9482,-3.2058,-2.2994;-.6783,-2.6996,-3.0695;-4.1851,-.7667,2.5823;-3.8293,.1218,2.2802;1.5743,2.0074,2.7716;2.1022,1.1895,2.6879;1.5309,2.3742,1.8747;1.079,1.834,-3.6191;.9985,.8843,-3.4605;1.9581,2.0445,-3.2742;-2.8775,-1.9536,-.9076;-2.2324,-2.453,-1.4633;-2.6966,-1.0065,-1.057;2.7498,-.5131,2.3893;3.0244,-.6523,1.4788;1.9961,-1.1016,2.5065;-1.9266,.6395,-.7557;-1.7663,1.4309,-1.2944;-1.0274,.2883,-.5847;-.3196,-1.2863,2.1017;-.5086,-.4894,2.6444;.0508,-.9407,1.2622;-3.0432,1.3987,1.7286;-2.2648,1.4838,2.3061;-2.688,1.198,.843;3.407,1.9434,-1.8587;3.3857,1.0055,-1.6072;4.3312,2.1921,-1.9195;1.3359,2.4952,-.0148;2.1312,2.5478,-.5689;.6019,2.8345,-.5619;-.7682,1.1006,3.3485;-.9078,1.1381,4.297;.962,.7403,-.0856;.1224,1.5325,3.1668;-1.6315,-2.0007,1.7764; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2127.0216030255 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 1.751e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.067 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.475,-.9714,-1.094;2.8462,-.6116,-.9197;1.1573,-.7881,-2.4608;1.3165,-2.3201,-.779;.6325,-.1717,-.2273;-.1744,-3.1681,-1.7217;-5.096,-.8222,2.2868;-.6403,2.9125,-1.9281;-1.0086,3.7354,-2.2545;-2.5542,-2.3601,1.5104;-2.6854,-2.2309,.4691;-.0538,2.5511,-2.6431;-3.2624,-1.7825,1.9844;-.9482,-3.2058,-2.2994;-.6783,-2.6996,-3.0695;-4.1851,-.7667,2.5823;-3.8293,.1218,2.2802;1.5743,2.0074,2.7716;2.1022,1.1895,2.6879;1.5309,2.3742,1.8747;1.079,1.834,-3.6191;.9985,.8843,-3.4605;1.9581,2.0445,-3.2742;-2.8775,-1.9536,-.9076;-2.2324,-2.453,-1.4633;-2.6966,-1.0065,-1.057;2.7498,-.5131,2.3893;3.0244,-.6523,1.4788;1.9961,-1.1016,2.5065;-1.9266,.6395,-.7557;-1.7663,1.4309,-1.2944;-1.0274,.2883,-.5847;-.3196,-1.2863,2.1017;-.5086,-.4894,2.6444;.0508,-.9407,1.2622;-3.0432,1.3987,1.7286;-2.2648,1.4838,2.3061;-2.688,1.198,.843;3.407,1.9434,-1.8587;3.3857,1.0055,-1.6072;4.3312,2.1921,-1.9195;1.3359,2.4952,-.0148;2.1312,2.5478,-.5689;.6019,2.8345,-.5619;-.7682,1.1006,3.3485;-.9078,1.1381,4.297;.962,.7403,-.0856;.1224,1.5325,3.1668;-1.6315,-2.0007,1.7764; -1468.29467748 2127.02160303 -3595.31628051 -6274.35044455 2679.03416404 -2927.55125850 1459.25658101 2.00619363 90.999923403451 90.999923403451 181.999846806901 -94.319532472697 -8.221858252841 -102.541390725538 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9107 -681.6848 -681.5738 -531.4202 -531.3874 -530.9410 -530.8249 -530.7006 -530.6661 -530.6017 -530.5693 -530.5584 -530.5136 -530.4833 -530.4447 -530.2795 -530.0874 -530.0030 -192.0970 -35.6322 -34.4098 -34.2794 -31.9453 -31.4163 -31.0893 -30.8680 -30.7791 -30.7193 -30.6460 -30.5769 -30.4794 -30.4473 -30.3884 -30.0950 -29.9092 -29.8222 -29.7546 -17.5932 -17.3368 -17.2960 -17.2792 -17.0137 -16.6932 -16.6595 -16.6099 -16.5509 -16.5135 -16.4387 -16.3394 -16.2698 -16.1792 -16.0477 -15.9921 -15.9002 -15.2933 -15.0792 -14.0909 -13.8107 -13.6758 -13.5277 -13.4615 -13.2660 -13.1664 -12.9815 -12.7262 -12.6464 -12.5894 -12.4663 -12.3538 -12.2513 -12.1824 -11.9761 -11.8760 -11.8087 -11.5850 -11.5250 -11.1921 -11.1622 -10.8066 -10.6162 -10.5502 -10.5002 -10.4830 -10.4542 -10.4156 -10.3653 -10.2512 -10.2457 -10.0621 -9.9345 -9.8626 1.8690 2.6571 3.0599 3.3907 3.5058 3.8630 4.5031 4.6905 4.7641 5.2794 5.7221 6.0116 6.1895 6.3565 6.5005 6.8086 7.0605 7.2535 7.8858 7.9655 8.2119 8.2662 8.6517 8.8157 8.9245 8.9945 9.1439 9.2122 9.4129 9.6089 9.8406 10.1298 10.4192 11.4041 12.6139 13.8114 14.6079 15.1447 20.4708 20.8608 21.7008 22.2916 22.3078 22.6001 22.7465 22.8743 23.0895 23.2570 23.4811 23.5585 23.7794 24.0286 24.2033 24.3358 24.3730 24.4134 24.7381 24.9105 25.4665 25.5322 25.8030 26.0369 26.1289 26.2735 26.5201 26.5659 26.6819 26.8639 27.2690 27.4047 27.4985 27.8899 27.9631 28.0532 28.1911 28.5204 28.6238 28.8188 29.3515 29.4670 29.6685 29.9506 30.0079 30.2358 30.6014 30.6462 30.7181 31.0384 31.2825 31.2963 31.5174 31.7115 31.8851 32.1461 32.3323 32.3907 32.4891 32.5899 32.7760 32.9148 32.9908 33.1783 33.3984 33.6455 34.0384 34.2549 34.6153 35.0320 35.1455 35.3182 35.6018 35.7889 36.0400 36.2915 36.5434 36.7787 36.9459 37.4051 37.5672 38.0023 38.2159 38.5738 38.7566 39.8198 40.0849 40.2663 40.7235 41.4551 42.0055 42.2351 44.7807 45.7851 46.0989 46.4676 46.8218 46.9032 47.0659 47.3570 47.4020 47.5915 47.6565 47.7332 47.8165 47.9029 47.9689 47.9941 48.0089 48.0565 48.0775 48.1394 48.1906 48.2444 48.2807 48.3045 48.3235 48.3870 48.4011 48.4766 48.4952 48.5651 48.6689 48.7428 48.8043 48.8277 49.0064 49.1969 49.2412 49.3921 49.4607 49.7636 49.8765 49.9821 50.0520 50.1835 50.6037 50.6406 51.2642 51.3230 51.8709 52.2179 52.3535 52.6791 52.8573 53.2129 53.3415 53.5286 53.5758 53.6505 54.0929 54.2853 54.4457 54.7593 55.1038 55.4550 56.6286 57.1817 62.9534 65.3768 65.9517 66.2791 66.5802 66.8913 67.7095 68.2629 68.7036 68.9284 69.2731 69.3518 69.4476 69.7336 69.9204 69.9823 70.5293 71.4178 72.6641 73.0843 73.1549 73.2474 73.4175 73.5261 74.2080 74.4772 74.5941 74.9056 75.1118 75.2789 76.0419 76.3294 76.8033 78.5566 79.7534 85.2665 87.9150 88.8649 89.3622 270.7003 686.9735 688.1837 689.1478 690.1283 690.6317 691.6373 691.8942 692.8162 694.3869 694.7952 695.7174 696.1540 696.2524 697.3989 698.2816 890.8208 891.1077 899.2368 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725626 -0.426190 -0.410430 -0.386800 -0.802679 0.468693 0.432488 -0.886234 0.433715 -0.899842 0.491489 0.464179 0.489688 -0.846350 0.436654 -0.880564 0.468509 -0.898038 0.450284 0.455320 -0.874110 0.457741 0.445583 -0.909393 0.470423 0.460010 -0.847394 0.448218 0.437647 -0.912959 0.454988 0.462203 -0.923621 0.453699 0.473497 -0.903583 0.451405 0.446141 -0.871882 0.474126 0.441426 -0.901057 0.451857 0.459201 -0.891974 0.435103 0.465266 0.472351 0.495569 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2744 9.4262 9.4104 9.3868 8.8027 0.5313 0.5675 8.8862 0.5663 8.8998 0.5085 0.5358 0.5103 8.8464 0.5633 8.8806 0.5315 8.8980 0.5497 0.5447 8.8741 0.5423 0.5544 8.9094 0.5296 0.5400 8.8474 0.5518 0.5624 8.9130 0.5450 0.5378 8.9236 0.5463 0.5265 8.9036 0.5486 0.5539 8.8719 0.5259 0.5586 8.9011 0.5481 0.5408 8.8920 0.5649 0.5347 0.5276 0.5044 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7256 -0.4262 -0.4104 -0.3868 -0.8027 0.4687 0.4325 -0.8862 0.4337 -0.8998 0.4915 0.4642 0.4897 -0.8464 0.4367 -0.8806 0.4685 -0.8980 0.4503 0.4553 -0.8741 0.4577 0.4456 -0.9094 0.4704 0.4600 -0.8474 0.4482 0.4376 -0.9130 0.4550 0.4622 -0.9236 0.4537 0.4735 -0.9036 0.4514 0.4461 -0.8719 0.4741 0.4414 -0.9011 0.4519 0.4592 -0.8920 0.4351 0.4653 0.4724 0.4956 3.6211 0.9832 1.0020 1.0278 1.8459 0.7895 0.7950 1.6754 0.7947 1.6763 0.7815 0.8095 0.7881 1.7075 0.7948 1.6673 0.8069 1.6623 0.8192 0.8061 1.6822 0.8008 0.8120 1.6613 0.8053 0.8077 1.6892 0.7957 0.8095 1.6687 0.8095 0.8073 1.6521 0.8212 0.7935 1.6493 0.8131 0.8224 1.6847 0.7873 0.7891 1.6806 0.8120 0.8115 1.6782 0.7927 0.8068 0.8035 0.7823 3.6211 0.9832 1.0020 1.0278 1.8459 0.7895 0.7950 1.6754 0.7947 1.6763 0.7815 0.8095 0.7881 1.7075 0.7948 1.6673 0.8069 1.6623 0.8192 0.8061 1.6822 0.8008 0.8120 1.6613 0.8053 0.8077 1.6892 0.7957 0.8095 1.6687 0.8095 0.8073 1.6521 0.8212 0.7935 1.6493 0.8131 0.8224 1.6847 0.7873 0.7891 1.6806 0.8120 0.8115 1.6782 0.7927 0.8068 0.8035 0.7823 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8110 0.8784 0.9169 0.8784 0.1367 0.1255 0.6383 0.7126 0.7923 0.7915 0.6259 0.1255 0.5038 0.5481 0.5567 0.2743 0.1798 0.2371 0.7860 0.1603 0.6010 0.2035 0.6892 0.7127 0.2126 0.1287 0.7233 0.7316 0.6434 0.6873 0.1166 0.7600 0.7593 0.7112 0.6583 0.1245 0.6646 0.6549 0.2222 0.1497 0.7027 0.6958 0.1094 0.6810 0.7863 0.1043 0.7043 0.6815 0.1480 0.7896 0.5881 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024209287 -1468.140850947344 -15.16563 15.35323 0.18760 14.00981 -12.08713 1.92268 11.20182 -11.91794 -0.71611 2.06027 5.23679 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4773,-.9708,-1.0969;2.8482,-.6107,-.9219;1.1595,-.7862,-2.4633;1.3194,-2.3202,-.7835;.6343,-.173,-.2289;-.1716,-3.1647,-1.7168;-5.0969,-.8194,2.2864;-.6408,2.9126,-1.9264;-1.01,3.7354,-2.2522;-2.5558,-2.359,1.5121;-2.6871,-2.2297,.4705;-.0552,2.5511,-2.6421;-3.2633,-1.7805,1.9859;-.9478,-3.2095,-2.2912;-.6823,-2.7116,-3.0681;-4.1862,-.7633,2.5825;-3.8302,.1243,2.2782;1.5728,2.0059,2.7707;2.1016,1.1885,2.6869;1.5294,2.373,1.8739;1.0791,1.8369,-3.6179;.9996,.8869,-3.4601;1.9583,2.048,-3.2738;-2.8784,-1.9529,-.9057;-2.2326,-2.4531,-1.4601;-2.6971,-1.0059,-1.0555;2.7484,-.5134,2.3871;3.0241,-.6529,1.4769;1.9966,-1.1042,2.5046;-1.9249,.6387,-.7561;-1.7646,1.4296,-1.2955;-1.0258,.2869,-.586;-.3191,-1.2875,2.1007;-.5106,-.4902,2.6419;.0495,-.9425,1.2602;-3.0421,1.4004,1.7273;-2.2637,1.4835,2.3051;-2.6871,1.1981,.842;3.4079,1.9463,-1.8573;3.3873,1.0079,-1.6078;4.3318,2.1962,-1.9169;1.3352,2.4939,-.0144;2.1307,2.5475,-.5681;.6012,2.8337,-.5615;-.7685,1.0983,3.3481;-.9082,1.1358,4.2966;.9631,.7392,-.0866;.1215,1.5314,3.166;-1.6326,-2.0007,1.7773; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2127.0662851222 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 1.752e-02 Time for diagonalization 0.028 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 0.054 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4773,-.9708,-1.0969;2.8482,-.6107,-.9219;1.1595,-.7862,-2.4633;1.3194,-2.3202,-.7835;.6343,-.173,-.2289;-.1716,-3.1647,-1.7168;-5.0969,-.8194,2.2864;-.6408,2.9126,-1.9264;-1.01,3.7354,-2.2522;-2.5558,-2.359,1.5121;-2.6871,-2.2297,.4705;-.0552,2.5511,-2.6421;-3.2633,-1.7805,1.9859;-.9478,-3.2095,-2.2912;-.6823,-2.7116,-3.0681;-4.1862,-.7633,2.5825;-3.8302,.1243,2.2782;1.5728,2.0059,2.7707;2.1016,1.1885,2.6869;1.5294,2.373,1.8739;1.0791,1.8369,-3.6179;.9996,.8869,-3.4601;1.9583,2.048,-3.2738;-2.8784,-1.9529,-.9057;-2.2326,-2.4531,-1.4601;-2.6971,-1.0059,-1.0555;2.7484,-.5134,2.3871;3.0241,-.6529,1.4769;1.9966,-1.1042,2.5046;-1.9249,.6387,-.7561;-1.7646,1.4296,-1.2955;-1.0258,.2869,-.586;-.3191,-1.2875,2.1007;-.5106,-.4902,2.6419;.0495,-.9425,1.2602;-3.0421,1.4004,1.7273;-2.2637,1.4835,2.3051;-2.6871,1.1981,.842;3.4079,1.9463,-1.8573;3.3873,1.0079,-1.6078;4.3318,2.1962,-1.9169;1.3352,2.4939,-.0144;2.1307,2.5475,-.5681;.6012,2.8337,-.5615;-.7685,1.0983,3.3481;-.9082,1.1358,4.2966;.9631,.7392,-.0866;.1215,1.5314,3.166;-1.6326,-2.0007,1.7773; -1468.29472052 2127.06628512 -3595.36100564 -6274.44562580 2679.08462016 -2927.55062945 1459.25590893 2.00619412 90.999928859271 90.999928859271 181.999857718541 -94.319510780731 -8.221928599685 -102.541439380415 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9095 -681.6818 -681.5762 -531.4197 -531.3872 -530.9421 -530.8230 -530.7010 -530.6625 -530.6007 -530.5692 -530.5583 -530.5136 -530.4793 -530.4465 -530.2771 -530.0833 -530.0025 -192.0960 -35.6318 -34.4096 -34.2792 -31.9450 -31.4154 -31.0899 -30.8662 -30.7786 -30.7176 -30.6457 -30.5759 -30.4760 -30.4469 -30.3872 -30.0950 -29.9066 -29.8197 -29.7530 -17.5926 -17.3359 -17.2936 -17.2786 -17.0159 -16.6927 -16.6596 -16.6096 -16.5496 -16.5126 -16.4393 -16.3419 -16.2665 -16.1808 -16.0454 -15.9912 -15.8988 -15.2921 -15.0789 -14.0910 -13.8090 -13.6751 -13.5270 -13.4615 -13.2652 -13.1655 -12.9810 -12.7257 -12.6449 -12.5883 -12.4656 -12.3530 -12.2504 -12.1822 -11.9749 -11.8752 -11.8076 -11.5835 -11.5229 -11.1913 -11.1606 -10.8073 -10.6148 -10.5492 -10.5004 -10.4825 -10.4534 -10.4158 -10.3646 -10.2493 -10.2454 -10.0589 -9.9314 -9.8609 1.8705 2.6579 3.0614 3.3912 3.5067 3.8644 4.5027 4.6910 4.7655 5.2822 5.7242 6.0127 6.1886 6.3660 6.5033 6.8097 7.0585 7.2549 7.8906 7.9674 8.2142 8.2685 8.6572 8.8167 8.9273 8.9961 9.1462 9.2153 9.4167 9.6098 9.8441 10.1286 10.4181 11.4093 12.6146 13.8108 14.6093 15.1446 20.4674 20.8624 21.7028 22.2906 22.3069 22.5997 22.7471 22.8729 23.0891 23.2590 23.4829 23.5583 23.7794 24.0294 24.2028 24.3335 24.3727 24.4166 24.7379 24.9100 25.4648 25.5267 25.7977 26.0371 26.1292 26.2759 26.5203 26.5634 26.6834 26.8637 27.2684 27.4042 27.4986 27.8907 27.9656 28.0543 28.1929 28.5217 28.6244 28.8218 29.3559 29.4721 29.6735 29.9560 30.0118 30.2392 30.6092 30.6537 30.7172 31.0346 31.2880 31.2965 31.5168 31.7142 31.8912 32.1426 32.3360 32.3987 32.4930 32.5980 32.7819 32.9171 32.9942 33.1821 33.3968 33.6470 34.0305 34.2566 34.6201 35.0305 35.1431 35.3190 35.6047 35.7864 36.0413 36.2918 36.5437 36.7646 36.9429 37.3998 37.5623 37.9950 38.2141 38.5721 38.7555 39.8176 40.0965 40.2647 40.7237 41.4615 42.0140 42.2330 44.7804 45.7873 46.0990 46.4682 46.8225 46.9039 47.0693 47.3600 47.4034 47.5920 47.6596 47.7323 47.8170 47.9040 47.9701 47.9952 48.0092 48.0562 48.0812 48.1385 48.1894 48.2423 48.2809 48.3052 48.3240 48.3869 48.4017 48.4790 48.4983 48.5656 48.6711 48.7456 48.8056 48.8292 49.0088 49.1977 49.2425 49.3912 49.4625 49.7626 49.8833 49.9939 50.0546 50.1827 50.6098 50.6461 51.2657 51.3239 51.8724 52.2167 52.3506 52.6786 52.8569 53.2148 53.3414 53.5302 53.5787 53.6485 54.0933 54.2863 54.4569 54.7601 55.1024 55.4572 56.6249 57.1821 62.9547 65.3805 65.9631 66.2848 66.5977 66.8950 67.7139 68.2622 68.7052 68.9367 69.2732 69.3552 69.4489 69.7381 69.9263 69.9860 70.5207 71.4188 72.6653 73.0923 73.1792 73.2500 73.4140 73.5240 74.2150 74.4807 74.5995 74.9036 75.1150 75.2847 76.0398 76.3326 76.8182 78.5453 79.7584 85.2686 87.9181 88.8658 89.3642 270.7041 686.9760 688.1876 689.1619 690.1306 690.6309 691.6432 691.8968 692.8220 694.3883 694.8014 695.7223 696.1582 696.2607 697.3974 698.2823 890.8217 891.1058 899.2358 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725669 -0.426136 -0.410303 -0.386877 -0.802686 0.469054 0.432439 -0.886245 0.433777 -0.899857 0.491451 0.464261 0.489603 -0.846759 0.436505 -0.880501 0.468412 -0.898199 0.450429 0.455365 -0.874167 0.457836 0.445581 -0.909408 0.470472 0.460056 -0.847481 0.448198 0.437786 -0.913041 0.455026 0.462166 -0.923492 0.453758 0.473341 -0.903539 0.451379 0.446094 -0.871844 0.474124 0.441421 -0.901168 0.451896 0.459279 -0.892020 0.435133 0.465329 0.472452 0.495430 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2743 9.4261 9.4103 9.3869 8.8027 0.5309 0.5676 8.8862 0.5662 8.8999 0.5085 0.5357 0.5104 8.8468 0.5635 8.8805 0.5316 8.8982 0.5496 0.5446 8.8742 0.5422 0.5544 8.9094 0.5295 0.5399 8.8475 0.5518 0.5622 8.9130 0.5450 0.5378 8.9235 0.5462 0.5267 8.9035 0.5486 0.5539 8.8718 0.5259 0.5586 8.9012 0.5481 0.5407 8.8920 0.5649 0.5347 0.5275 0.5046 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7257 -0.4261 -0.4103 -0.3869 -0.8027 0.4691 0.4324 -0.8862 0.4338 -0.8999 0.4915 0.4643 0.4896 -0.8468 0.4365 -0.8805 0.4684 -0.8982 0.4504 0.4554 -0.8742 0.4578 0.4456 -0.9094 0.4705 0.4601 -0.8475 0.4482 0.4378 -0.9130 0.4550 0.4622 -0.9235 0.4538 0.4733 -0.9035 0.4514 0.4461 -0.8718 0.4741 0.4414 -0.9012 0.4519 0.4593 -0.8920 0.4351 0.4653 0.4725 0.4954 3.6210 0.9832 1.0021 1.0279 1.8459 0.7895 0.7951 1.6755 0.7947 1.6762 0.7815 0.8094 0.7882 1.7070 0.7948 1.6674 0.8070 1.6621 0.8191 0.8061 1.6821 0.8007 0.8120 1.6613 0.8052 0.8077 1.6891 0.7957 0.8094 1.6686 0.8095 0.8074 1.6523 0.8211 0.7936 1.6493 0.8132 0.8224 1.6847 0.7873 0.7891 1.6806 0.8120 0.8115 1.6782 0.7926 0.8067 0.8034 0.7824 3.6210 0.9832 1.0021 1.0279 1.8459 0.7895 0.7951 1.6755 0.7947 1.6762 0.7815 0.8094 0.7882 1.7070 0.7948 1.6674 0.8070 1.6621 0.8191 0.8061 1.6821 0.8007 0.8120 1.6613 0.8052 0.8077 1.6891 0.7957 0.8094 1.6686 0.8095 0.8074 1.6523 0.8211 0.7936 1.6493 0.8132 0.8224 1.6847 0.7873 0.7891 1.6806 0.8120 0.8115 1.6782 0.7926 0.8067 0.8034 0.7824 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8112 0.8788 0.9160 0.8786 0.1367 0.1252 0.6382 0.7115 0.7924 0.7914 0.6257 0.1256 0.5035 0.5483 0.5567 0.2746 0.1798 0.2370 0.7863 0.1604 0.6010 0.2036 0.6891 0.7126 0.2127 0.1286 0.7231 0.7317 0.6432 0.6871 0.1167 0.7600 0.7592 0.7110 0.6582 0.1245 0.6644 0.6553 0.2224 0.1498 0.7026 0.6959 0.1096 0.6811 0.7863 0.1044 0.7042 0.6813 0.1480 0.7895 0.5879 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024212123 -1468.140848372010 -15.19041 15.37572 0.18530 13.99891 -12.07890 1.92001 11.21990 -11.94404 -0.72413 2.06038 5.23706 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4816,-.9695,-1.1024;2.852,-.609,-.926;1.1635,-.7819,-2.468;1.3245,-2.3202,-.792;.6378,-.1751,-.2323;-.1648,-3.1602,-1.7078;-5.0992,-.8115,2.2843;-.6424,2.9122,-1.9236;-1.0133,3.7349,-2.2474;-2.56,-2.3569,1.5153;-2.6917,-2.2278,.4731;-.0561,2.5535,-2.6402;-3.2657,-1.7763,1.9889;-.9467,-3.2168,-2.2737;-.6898,-2.7356,-3.0645;-4.1892,-.7568,2.5826;-3.8309,.1301,2.2788;1.5709,2.0026,2.7691;2.1,1.1854,2.6852;1.5273,2.3697,1.8722;1.079,1.8421,-3.6161;1.0022,.8916,-3.4597;1.9582,2.055,-3.273;-2.8798,-1.9525,-.9024;-2.2334,-2.4533,-1.4557;-2.6982,-1.0056,-1.053;2.7484,-.5155,2.3835;3.0233,-.6536,1.4728;1.9966,-1.1065,2.5008;-1.922,.6361,-.7575;-1.7623,1.4274,-1.2968;-1.0227,.2842,-.5888;-.3193,-1.29,2.0983;-.5106,-.492,2.6387;.0479,-.9464,1.2567;-3.0403,1.4033,1.724;-2.2623,1.484,2.3027;-2.6849,1.1979,.8395;3.409,1.9524,-1.855;3.3903,1.0133,-1.6078;4.3324,2.2048,-1.9117;1.3334,2.4921,-.0137;2.1296,2.5469,-.5665;.5998,2.8326,-.5606;-.7693,1.0947,3.346;-.9105,1.13,4.2943;.9654,.7373,-.0888;.1215,1.5275,3.1661;-1.6356,-2.0007,1.7786; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2127.1020164667 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 1.751e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.065 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4816,-.9695,-1.1024;2.852,-.609,-.926;1.1635,-.7819,-2.468;1.3245,-2.3202,-.792;.6378,-.1751,-.2323;-.1648,-3.1602,-1.7078;-5.0992,-.8115,2.2843;-.6424,2.9122,-1.9236;-1.0133,3.7349,-2.2474;-2.56,-2.3569,1.5153;-2.6917,-2.2278,.4731;-.0561,2.5535,-2.6402;-3.2657,-1.7763,1.9889;-.9467,-3.2168,-2.2737;-.6898,-2.7356,-3.0645;-4.1892,-.7568,2.5826;-3.8309,.1301,2.2788;1.5709,2.0026,2.7691;2.1,1.1854,2.6852;1.5273,2.3697,1.8722;1.079,1.8421,-3.6161;1.0022,.8916,-3.4597;1.9582,2.055,-3.273;-2.8798,-1.9525,-.9024;-2.2334,-2.4533,-1.4557;-2.6982,-1.0056,-1.053;2.7484,-.5155,2.3835;3.0233,-.6536,1.4728;1.9966,-1.1065,2.5008;-1.922,.6361,-.7575;-1.7623,1.4274,-1.2968;-1.0227,.2842,-.5888;-.3193,-1.29,2.0983;-.5106,-.492,2.6387;.0479,-.9464,1.2567;-3.0403,1.4033,1.724;-2.2623,1.484,2.3027;-2.6849,1.1979,.8395;3.409,1.9524,-1.855;3.3903,1.0133,-1.6078;4.3324,2.2048,-1.9117;1.3334,2.4921,-.0137;2.1296,2.5469,-.5665;.5998,2.8326,-.5606;-.7693,1.0947,3.346;-.9105,1.13,4.2943;.9654,.7373,-.0888;.1215,1.5275,3.1661;-1.6356,-2.0007,1.7786; -1468.29478241 2127.10201647 -3595.39679888 -6274.52594212 2679.12914324 -2927.54960556 1459.25482314 2.00619491 90.999938228482 90.999938228482 181.999876456964 -94.319504702974 -8.222047261866 -102.541551964841 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9078 -681.6761 -681.5827 -531.4203 -531.3820 -530.9430 -530.8226 -530.7027 -530.6616 -530.5905 -530.5668 -530.5565 -530.5126 -530.4775 -530.4447 -530.2707 -530.0815 -529.9999 -192.0934 -35.6309 -34.4091 -34.2791 -31.9409 -31.4166 -31.0913 -30.8657 -30.7739 -30.7159 -30.6432 -30.5716 -30.4740 -30.4465 -30.3836 -30.0913 -29.9039 -29.8169 -29.7501 -17.5923 -17.3353 -17.2877 -17.2765 -17.0185 -16.6921 -16.6590 -16.6099 -16.5476 -16.5116 -16.4383 -16.3421 -16.2647 -16.1818 -16.0440 -15.9878 -15.8968 -15.2898 -15.0776 -14.0921 -13.8063 -13.6744 -13.5267 -13.4620 -13.2629 -13.1647 -12.9805 -12.7240 -12.6427 -12.5860 -12.4635 -12.3517 -12.2481 -12.1801 -11.9720 -11.8748 -11.8048 -11.5811 -11.5205 -11.1917 -11.1582 -10.8075 -10.6134 -10.5479 -10.4999 -10.4812 -10.4526 -10.4137 -10.3617 -10.2462 -10.2413 -10.0542 -9.9295 -9.8584 1.8723 2.6579 3.0633 3.3921 3.5073 3.8655 4.5037 4.6913 4.7677 5.2832 5.7286 6.0174 6.1883 6.3861 6.5062 6.8106 7.0553 7.2599 7.8973 7.9715 8.2192 8.2745 8.6619 8.8182 8.9320 8.9994 9.1514 9.2195 9.4280 9.6140 9.8501 10.1292 10.4234 11.4213 12.6173 13.8134 14.6092 15.1450 20.4617 20.8635 21.7053 22.2888 22.3065 22.6000 22.7479 22.8750 23.0885 23.2623 23.4843 23.5616 23.7790 24.0292 24.2017 24.3293 24.3743 24.4159 24.7366 24.9112 25.4601 25.5172 25.7893 26.0352 26.1290 26.2806 26.5196 26.5558 26.6844 26.8638 27.2667 27.4052 27.4989 27.8922 27.9705 28.0532 28.1948 28.5248 28.6262 28.8256 29.3640 29.4721 29.6781 29.9672 30.0178 30.2501 30.6206 30.6744 30.7165 31.0282 31.2933 31.3001 31.5174 31.7211 31.9000 32.1389 32.3392 32.4125 32.4950 32.6119 32.7920 32.9212 33.0002 33.1872 33.3963 33.6522 34.0138 34.2634 34.6289 35.0296 35.1434 35.3201 35.6092 35.7832 36.0477 36.2921 36.5445 36.7341 36.9444 37.4044 37.5579 37.9874 38.2121 38.5708 38.7451 39.8261 40.1198 40.2671 40.7260 41.4712 42.0301 42.2326 44.7861 45.7895 46.0966 46.4708 46.8263 46.9088 47.0779 47.3659 47.4046 47.5927 47.6663 47.7334 47.8191 47.9056 47.9704 47.9967 48.0093 48.0580 48.0830 48.1395 48.1891 48.2433 48.2858 48.3058 48.3261 48.3871 48.4021 48.4805 48.5008 48.5682 48.6781 48.7480 48.8066 48.8288 49.0088 49.2000 49.2430 49.3935 49.4648 49.7650 49.8943 50.0188 50.0605 50.1871 50.6216 50.6492 51.2685 51.3262 51.8754 52.2155 52.3491 52.6770 52.8558 53.2165 53.3426 53.5348 53.5838 53.6476 54.0913 54.2810 54.4659 54.7653 55.0956 55.4608 56.6195 57.1830 62.9589 65.3831 65.9837 66.2992 66.6317 66.9053 67.7220 68.2611 68.7108 68.9455 69.2772 69.3559 69.4541 69.7467 69.9477 69.9908 70.5023 71.4190 72.6700 73.1010 73.2228 73.2557 73.4173 73.5192 74.2216 74.4881 74.6102 74.9085 75.1170 75.3198 76.0415 76.3351 76.8330 78.5374 79.7803 85.2751 87.9315 88.8673 89.3636 270.7138 686.9796 688.1968 689.1929 690.1372 690.6290 691.6542 691.9051 692.8349 694.3930 694.8127 695.7322 696.1594 696.2708 697.3956 698.2868 890.8230 891.1009 899.2360 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725801 -0.426096 -0.409792 -0.387286 -0.802549 0.469743 0.432419 -0.886234 0.433817 -0.899835 0.491541 0.464399 0.489543 -0.847335 0.436044 -0.880565 0.468320 -0.898382 0.450417 0.455525 -0.874265 0.458086 0.445547 -0.909643 0.470668 0.460208 -0.847517 0.448205 0.437787 -0.913252 0.455139 0.462221 -0.923344 0.453715 0.473126 -0.903533 0.451374 0.446013 -0.871739 0.474088 0.441437 -0.901366 0.451905 0.459394 -0.892072 0.435096 0.465313 0.472619 0.495293 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2742 9.4261 9.4098 9.3873 8.8025 0.5303 0.5676 8.8862 0.5662 8.8998 0.5085 0.5356 0.5105 8.8473 0.5640 8.8806 0.5317 8.8984 0.5496 0.5445 8.8743 0.5419 0.5545 8.9096 0.5293 0.5398 8.8475 0.5518 0.5622 8.9133 0.5449 0.5378 8.9233 0.5463 0.5269 8.9035 0.5486 0.5540 8.8717 0.5259 0.5586 8.9014 0.5481 0.5406 8.8921 0.5649 0.5347 0.5274 0.5047 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7258 -0.4261 -0.4098 -0.3873 -0.8025 0.4697 0.4324 -0.8862 0.4338 -0.8998 0.4915 0.4644 0.4895 -0.8473 0.4360 -0.8806 0.4683 -0.8984 0.4504 0.4555 -0.8743 0.4581 0.4455 -0.9096 0.4707 0.4602 -0.8475 0.4482 0.4378 -0.9133 0.4551 0.4622 -0.9233 0.4537 0.4731 -0.9035 0.4514 0.4460 -0.8717 0.4741 0.4414 -0.9014 0.4519 0.4594 -0.8921 0.4351 0.4653 0.4726 0.4953 3.6207 0.9832 1.0028 1.0276 1.8460 0.7894 0.7951 1.6757 0.7946 1.6763 0.7813 0.8092 0.7883 1.7062 0.7948 1.6673 0.8071 1.6620 0.8191 0.8060 1.6820 0.8006 0.8119 1.6611 0.8050 0.8076 1.6891 0.7957 0.8094 1.6685 0.8095 0.8074 1.6525 0.8212 0.7938 1.6494 0.8132 0.8225 1.6847 0.7873 0.7891 1.6804 0.8121 0.8114 1.6782 0.7927 0.8067 0.8031 0.7826 3.6207 0.9832 1.0028 1.0276 1.8460 0.7894 0.7951 1.6757 0.7946 1.6763 0.7813 0.8092 0.7883 1.7062 0.7948 1.6673 0.8071 1.6620 0.8191 0.8060 1.6820 0.8006 0.8119 1.6611 0.8050 0.8076 1.6891 0.7957 0.8094 1.6685 0.8095 0.8074 1.6525 0.8212 0.7938 1.6494 0.8132 0.8225 1.6847 0.7873 0.7891 1.6804 0.8121 0.8114 1.6782 0.7927 0.8067 0.8031 0.7826 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8114 0.8800 0.9139 0.8791 0.1368 0.1248 0.6382 0.7095 0.7924 0.7914 0.6255 0.1258 0.5028 0.5487 0.5569 0.2750 0.1799 0.2367 0.7871 0.1606 0.6011 0.2036 0.6890 0.7122 0.2129 0.1287 0.7227 0.7320 0.6428 0.6868 0.1169 0.7599 0.7593 0.7107 0.6581 0.1244 0.6641 0.6559 0.2223 0.1501 0.7025 0.6960 0.1097 0.6814 0.7862 0.1046 0.7039 0.6810 0.1480 0.7895 0.5874 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024215296 -1468.140834462475 -15.23358 15.41500 0.18142 13.98150 -12.06152 1.91998 11.26038 -11.99500 -0.73463 2.06372 5.24555 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4863,-.9675,-1.1088;2.8563,-.6061,-.9304;1.1687,-.7765,-2.4733;1.3311,-2.32,-.8021;.6412,-.1776,-.2362;-.1597,-3.1538,-1.6965;-5.1025,-.8029,2.2849;-.6439,2.9118,-1.9205;-1.0171,3.7344,-2.242;-2.5666,-2.3539,1.519;-2.6977,-2.2259,.4758;-.0568,2.5563,-2.6381;-3.2703,-1.7706,1.9917;-.9457,-3.2261,-2.2554;-.6972,-2.7631,-3.0599;-4.1927,-.7475,2.5835;-3.8335,.1369,2.2737;1.5697,1.9982,2.7683;2.0994,1.1815,2.6836;1.5255,2.3659,1.8716;1.0791,1.8487,-3.6146;1.0052,.8976,-3.4593;1.9578,2.0636,-3.272;-2.8813,-1.9537,-.8989;-2.2326,-2.4579,-1.4467;-2.6966,-1.0075,-1.0514;2.7483,-.5184,2.3791;3.0232,-.6547,1.4682;1.9972,-1.1103,2.4957;-1.9193,.6325,-.7595;-1.7602,1.4247,-1.2977;-1.0198,.2804,-.5921;-.3203,-1.2934,2.095;-.5102,-.4944,2.6346;.0469,-.9516,1.253;-3.0372,1.4076,1.7205;-2.2593,1.4852,2.2999;-2.6817,1.1988,.8369;3.4099,1.9601,-1.8516;3.3936,1.02,-1.6084;4.3326,2.2156,-1.9048;1.3322,2.4904,-.0123;2.1282,2.548,-.5651;.5976,2.8305,-.5583;-.7696,1.0894,3.3436;-.9104,1.1239,4.292;.9667,.7353,-.0911;.1201,1.5244,3.1628;-1.6408,-2.0006,1.7802; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2127.0110241848 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 1.750e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.068 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4863,-.9675,-1.1088;2.8563,-.6061,-.9304;1.1687,-.7765,-2.4733;1.3311,-2.32,-.8021;.6412,-.1776,-.2362;-.1597,-3.1538,-1.6965;-5.1025,-.8029,2.2849;-.6439,2.9118,-1.9205;-1.0171,3.7344,-2.242;-2.5666,-2.3539,1.519;-2.6977,-2.2259,.4758;-.0568,2.5563,-2.6381;-3.2703,-1.7706,1.9917;-.9457,-3.2261,-2.2554;-.6972,-2.7631,-3.0599;-4.1927,-.7475,2.5835;-3.8335,.1369,2.2737;1.5697,1.9982,2.7683;2.0994,1.1815,2.6836;1.5255,2.3659,1.8716;1.0791,1.8487,-3.6146;1.0052,.8976,-3.4593;1.9578,2.0636,-3.272;-2.8813,-1.9537,-.8989;-2.2326,-2.4579,-1.4467;-2.6966,-1.0075,-1.0514;2.7483,-.5184,2.3791;3.0232,-.6547,1.4682;1.9972,-1.1103,2.4957;-1.9193,.6325,-.7595;-1.7602,1.4247,-1.2977;-1.0198,.2804,-.5921;-.3203,-1.2934,2.095;-.5102,-.4944,2.6346;.0469,-.9516,1.253;-3.0372,1.4076,1.7205;-2.2593,1.4852,2.2999;-2.6817,1.1988,.8369;3.4099,1.9601,-1.8516;3.3936,1.02,-1.6084;4.3326,2.2156,-1.9048;1.3322,2.4904,-.0123;2.1282,2.548,-.5651;.5976,2.8305,-.5583;-.7696,1.0894,3.3436;-.9104,1.1239,4.292;.9667,.7353,-.0911;.1201,1.5244,3.1628;-1.6408,-2.0006,1.7802; -1468.29481503 2127.01102418 -3595.30583922 -6274.34557944 2679.03974022 -2927.54964971 1459.25483468 2.00619493 90.999946125877 90.999946125877 181.999892251753 -94.319557105303 -8.222153884867 -102.541710990170 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9047 -681.6766 -681.5848 -531.4225 -531.3814 -530.9451 -530.8211 -530.7041 -530.6621 -530.5918 -530.5625 -530.5569 -530.5103 -530.4759 -530.4459 -530.2705 -530.0800 -529.9984 -192.0930 -35.6311 -34.4079 -34.2813 -31.9399 -31.4187 -31.0933 -30.8658 -30.7737 -30.7151 -30.6419 -30.5704 -30.4730 -30.4471 -30.3816 -30.0905 -29.9025 -29.8163 -29.7488 -17.5931 -17.3363 -17.2832 -17.2768 -17.0214 -16.6937 -16.6609 -16.6109 -16.5439 -16.5111 -16.4399 -16.3471 -16.2633 -16.1839 -16.0438 -15.9856 -15.8959 -15.2898 -15.0769 -14.0946 -13.8044 -13.6738 -13.5273 -13.4629 -13.2627 -13.1645 -12.9816 -12.7236 -12.6421 -12.5852 -12.4631 -12.3509 -12.2477 -12.1802 -11.9712 -11.8753 -11.8041 -11.5793 -11.5197 -11.1933 -11.1582 -10.8083 -10.6128 -10.5476 -10.5003 -10.4802 -10.4515 -10.4113 -10.3614 -10.2468 -10.2426 -10.0528 -9.9283 -9.8569 1.8724 2.6575 3.0639 3.3905 3.5077 3.8665 4.5023 4.6898 4.7686 5.2834 5.7310 6.0205 6.1856 6.4043 6.5080 6.8107 7.0508 7.2641 7.9038 7.9751 8.2235 8.2765 8.6650 8.8173 8.9354 9.0031 9.1544 9.2233 9.4392 9.6177 9.8521 10.1283 10.4262 11.4354 12.6192 13.8168 14.6036 15.1435 20.4588 20.8637 21.7083 22.2857 22.3042 22.5975 22.7469 22.8728 23.0828 23.2650 23.4854 23.5660 23.7786 24.0290 24.1985 24.3248 24.3746 24.4219 24.7366 24.9125 25.4550 25.5076 25.7796 26.0326 26.1284 26.2836 26.5188 26.5491 26.6863 26.8631 27.2647 27.4081 27.4989 27.8951 27.9750 28.0515 28.1978 28.5253 28.6250 28.8258 29.3717 29.4687 29.6824 29.9724 30.0253 30.2578 30.6282 30.6946 30.7130 31.0137 31.2937 31.3094 31.5189 31.7271 31.9075 32.1336 32.3412 32.4252 32.4985 32.6230 32.8007 32.9218 33.0070 33.1907 33.3906 33.6567 33.9903 34.2674 34.6391 35.0237 35.1396 35.3182 35.6126 35.7739 36.0530 36.2916 36.5487 36.6990 36.9440 37.4080 37.5512 37.9810 38.2090 38.5737 38.7399 39.8324 40.1387 40.2730 40.7263 41.4793 42.0514 42.2316 44.7857 45.7948 46.0967 46.4735 46.8272 46.9111 47.0847 47.3701 47.4053 47.5923 47.6710 47.7325 47.8190 47.9049 47.9696 47.9974 48.0080 48.0577 48.0826 48.1396 48.1874 48.2423 48.2876 48.3066 48.3257 48.3851 48.4014 48.4824 48.5017 48.5692 48.6788 48.7502 48.8078 48.8291 49.0098 49.2002 49.2436 49.3932 49.4653 49.7663 49.9048 50.0525 50.0658 50.1900 50.6330 50.6528 51.2682 51.3298 51.8764 52.2092 52.3481 52.6720 52.8564 53.2150 53.3429 53.5359 53.5880 53.6456 54.0856 54.2736 54.4727 54.7673 55.0882 55.4625 56.6089 57.1824 62.9644 65.3842 65.9946 66.3067 66.6689 66.9132 67.7254 68.2586 68.7130 68.9535 69.2753 69.3605 69.4588 69.7500 69.9666 69.9943 70.4851 71.4188 72.6721 73.1075 73.2500 73.2956 73.4162 73.5157 74.2269 74.4933 74.6135 74.9125 75.1212 75.3541 76.0360 76.3309 76.8417 78.5255 79.8010 85.2798 87.9430 88.8712 89.3581 270.7216 686.9823 688.2044 689.2251 690.1433 690.6257 691.6646 691.9118 692.8491 694.3977 694.8244 695.7463 696.1681 696.2772 697.3884 698.2906 890.8220 891.0956 899.2329 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725922 -0.426064 -0.409080 -0.387792 -0.802456 0.470449 0.432247 -0.886283 0.433882 -0.899933 0.491504 0.464501 0.489410 -0.848187 0.435804 -0.880304 0.468155 -0.898505 0.450476 0.455591 -0.874240 0.458324 0.445454 -0.909706 0.470820 0.460355 -0.847512 0.448218 0.437764 -0.913367 0.455242 0.462187 -0.923255 0.453810 0.472819 -0.903439 0.451377 0.445811 -0.871644 0.474093 0.441465 -0.901561 0.452000 0.459421 -0.892131 0.435242 0.465284 0.472674 0.495157 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2741 9.4261 9.4091 9.3878 8.8025 0.5296 0.5678 8.8863 0.5661 8.8999 0.5085 0.5355 0.5106 8.8482 0.5642 8.8803 0.5318 8.8985 0.5495 0.5444 8.8742 0.5417 0.5545 8.9097 0.5292 0.5396 8.8475 0.5518 0.5622 8.9134 0.5448 0.5378 8.9233 0.5462 0.5272 8.9034 0.5486 0.5542 8.8716 0.5259 0.5585 8.9016 0.5480 0.5406 8.8921 0.5648 0.5347 0.5273 0.5048 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7259 -0.4261 -0.4091 -0.3878 -0.8025 0.4704 0.4322 -0.8863 0.4339 -0.8999 0.4915 0.4645 0.4894 -0.8482 0.4358 -0.8803 0.4682 -0.8985 0.4505 0.4556 -0.8742 0.4583 0.4455 -0.9097 0.4708 0.4604 -0.8475 0.4482 0.4378 -0.9134 0.4552 0.4622 -0.9233 0.4538 0.4728 -0.9034 0.4514 0.4458 -0.8716 0.4741 0.4415 -0.9016 0.4520 0.4594 -0.8921 0.4352 0.4653 0.4727 0.4952 3.6204 0.9832 1.0038 1.0273 1.8461 0.7893 0.7952 1.6758 0.7946 1.6761 0.7811 0.8091 0.7886 1.7051 0.7947 1.6675 0.8072 1.6620 0.8191 0.8060 1.6821 0.8004 0.8119 1.6611 0.8049 0.8075 1.6891 0.7958 0.8094 1.6684 0.8094 0.8075 1.6525 0.8211 0.7941 1.6494 0.8132 0.8226 1.6848 0.7872 0.7890 1.6803 0.8120 0.8114 1.6783 0.7926 0.8067 0.8030 0.7828 3.6204 0.9832 1.0038 1.0273 1.8461 0.7893 0.7952 1.6758 0.7946 1.6761 0.7811 0.8091 0.7886 1.7051 0.7947 1.6675 0.8072 1.6620 0.8191 0.8060 1.6821 0.8004 0.8119 1.6611 0.8049 0.8075 1.6891 0.7958 0.8094 1.6684 0.8094 0.8075 1.6525 0.8211 0.7941 1.6494 0.8132 0.8226 1.6848 0.7872 0.7890 1.6803 0.8120 0.8114 1.6783 0.7926 0.8067 0.8030 0.7828 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8116 0.8815 0.9115 0.8796 0.1368 0.1243 0.6382 0.7073 0.7925 0.7913 0.6253 0.1259 0.5019 0.5489 0.5573 0.2758 0.1800 0.2367 0.7878 0.1610 0.6013 0.2035 0.6890 0.7118 0.2132 0.1287 0.7222 0.7324 0.6422 0.6864 0.1172 0.7598 0.7593 0.7104 0.6581 0.1244 0.6637 0.6568 0.2220 0.1504 0.7024 0.6962 0.1099 0.6816 0.7862 0.1049 0.7036 0.6808 0.1480 0.7894 0.5871 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024217169 -1468.140814258936 -15.28392 15.46113 0.17721 13.95716 -12.03684 1.92032 11.30741 -12.05281 -0.74540 2.06752 5.25523 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4863,-.9667,-1.1089;2.8563,-.6053,-.9303;1.169,-.7756,-2.4732;1.3313,-2.3195,-.8024;.641,-.1774,-.2361;-.1612,-3.1554,-1.6958;-5.1035,-.7996,2.285;-.6444,2.9116,-1.9206;-1.0175,3.7343,-2.2418;-2.5685,-2.3536,1.5193;-2.6984,-2.2266,.4758;-.0563,2.5571,-2.6379;-3.2721,-1.7695,1.9912;-.9454,-3.2279,-2.2562;-.6957,-2.7638,-3.058;-4.1934,-.7457,2.5833;-3.8332,.139,2.2758;1.5715,1.9979,2.7687;2.1012,1.1813,2.6837;1.527,2.3659,1.8721;1.0792,1.8497,-3.6154;1.0053,.8987,-3.4598;1.9578,2.0646,-3.2723;-2.8808,-1.956,-.8991;-2.2309,-2.4609,-1.445;-2.696,-1.01,-1.0524;2.7485,-.519,2.3785;3.0244,-.6556,1.4679;1.9983,-1.1121,2.4948;-1.9199,.6311,-.7603;-1.761,1.4231,-1.2987;-1.0202,.2797,-.5922;-.3212,-1.2938,2.0948;-.5114,-.4943,2.6336;.0467,-.9525,1.2528;-3.0368,1.4084,1.7195;-2.2589,1.4855,2.2989;-2.6814,1.1986,.8362;3.409,1.9614,-1.8511;3.3933,1.0213,-1.6077;4.3316,2.2175,-1.9037;1.332,2.4911,-.0117;2.128,2.5487,-.5646;.5975,2.8313,-.5577;-.7686,1.0897,3.3426;-.9102,1.123,4.291;.966,.7356,-.0907;.1221,1.5232,3.1636;-1.6426,-2.0006,1.7807; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2126.8910716436 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 1.751e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.076 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4863,-.9667,-1.1089;2.8563,-.6053,-.9303;1.169,-.7756,-2.4732;1.3313,-2.3195,-.8024;.641,-.1774,-.2361;-.1612,-3.1554,-1.6958;-5.1035,-.7996,2.285;-.6444,2.9116,-1.9206;-1.0175,3.7343,-2.2418;-2.5685,-2.3536,1.5193;-2.6984,-2.2266,.4758;-.0563,2.5571,-2.6379;-3.2721,-1.7695,1.9912;-.9454,-3.2279,-2.2562;-.6957,-2.7638,-3.058;-4.1934,-.7457,2.5833;-3.8332,.139,2.2758;1.5715,1.9979,2.7687;2.1012,1.1813,2.6837;1.527,2.3659,1.8721;1.0792,1.8497,-3.6154;1.0053,.8987,-3.4598;1.9578,2.0646,-3.2723;-2.8808,-1.956,-.8991;-2.2309,-2.4609,-1.445;-2.696,-1.01,-1.0524;2.7485,-.519,2.3785;3.0244,-.6556,1.4679;1.9983,-1.1121,2.4948;-1.9199,.6311,-.7603;-1.761,1.4231,-1.2987;-1.0202,.2797,-.5922;-.3212,-1.2938,2.0948;-.5114,-.4943,2.6336;.0467,-.9525,1.2528;-3.0368,1.4084,1.7195;-2.2589,1.4855,2.2989;-2.6814,1.1986,.8362;3.409,1.9614,-1.8511;3.3933,1.0213,-1.6077;4.3316,2.2175,-1.9037;1.332,2.4911,-.0117;2.128,2.5487,-.5646;.5975,2.8313,-.5577;-.7686,1.0897,3.3426;-.9102,1.123,4.291;.966,.7356,-.0907;.1221,1.5232,3.1636;-1.6426,-2.0006,1.7807; -1468.29476684 2126.89107164 -3595.18583848 -6274.10446100 2678.91862252 -2927.55474367 1459.25997684 2.00619135 90.999945185285 90.999945185285 181.999890370569 -94.320161071413 -8.222153121280 -102.542314192692 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9037 -681.6773 -681.5814 -531.4232 -531.3823 -530.9431 -530.8196 -530.7036 -530.6619 -530.5963 -530.5655 -530.5565 -530.5098 -530.4764 -530.4485 -530.2695 -530.0787 -529.9994 -192.0919 -35.6300 -34.4060 -34.2807 -31.9408 -31.4195 -31.0919 -30.8657 -30.7811 -30.7166 -30.6427 -30.5745 -30.4734 -30.4465 -30.3844 -30.0934 -29.9026 -29.8161 -29.7495 -17.5925 -17.3360 -17.2827 -17.2798 -17.0186 -16.6933 -16.6611 -16.6096 -16.5463 -16.5109 -16.4427 -16.3551 -16.2631 -16.1842 -16.0437 -15.9860 -15.8959 -15.2902 -15.0760 -14.0935 -13.8043 -13.6745 -13.5275 -13.4620 -13.2639 -13.1639 -12.9818 -12.7233 -12.6431 -12.5857 -12.4637 -12.3509 -12.2484 -12.1810 -11.9729 -11.8745 -11.8053 -11.5786 -11.5197 -11.1937 -11.1578 -10.8066 -10.6117 -10.5478 -10.5004 -10.4810 -10.4514 -10.4131 -10.3629 -10.2515 -10.2436 -10.0522 -9.9277 -9.8570 1.8725 2.6570 3.0642 3.3939 3.5071 3.8668 4.5037 4.6905 4.7689 5.2835 5.7315 6.0195 6.1845 6.4047 6.5079 6.8107 7.0508 7.2634 7.9037 7.9736 8.2229 8.2760 8.6653 8.8169 8.9353 9.0035 9.1533 9.2235 9.4370 9.6178 9.8518 10.1267 10.4271 11.4361 12.6218 13.8204 14.6003 15.1435 20.4611 20.8606 21.7083 22.2854 22.3058 22.5990 22.7470 22.8708 23.0823 23.2661 23.4838 23.5665 23.7787 24.0293 24.2006 24.3273 24.3726 24.4211 24.7339 24.9142 25.4568 25.5097 25.7837 26.0337 26.1304 26.2851 26.5202 26.5522 26.6858 26.8674 27.2671 27.4082 27.4987 27.8983 27.9720 28.0517 28.1977 28.5266 28.6231 28.8229 29.3724 29.4701 29.6827 29.9721 30.0259 30.2578 30.6278 30.6911 30.7142 31.0106 31.2946 31.3108 31.5184 31.7251 31.9022 32.1365 32.3413 32.4235 32.4965 32.6201 32.7980 32.9213 33.0032 33.1915 33.3902 33.6560 33.9887 34.2659 34.6395 35.0223 35.1380 35.3180 35.6140 35.7722 36.0526 36.2919 36.5495 36.7023 36.9430 37.4076 37.5509 37.9877 38.2080 38.5746 38.7388 39.8277 40.1385 40.2745 40.7274 41.4789 42.0551 42.2329 44.7845 45.7978 46.0998 46.4744 46.8254 46.9111 47.0819 47.3685 47.4039 47.5914 47.6690 47.7331 47.8193 47.9051 47.9703 47.9957 48.0077 48.0573 48.0834 48.1376 48.1869 48.2424 48.2866 48.3069 48.3237 48.3833 48.4001 48.4814 48.5013 48.5684 48.6776 48.7489 48.8071 48.8308 49.0094 49.2004 49.2436 49.3933 49.4641 49.7659 49.9045 50.0507 50.0635 50.1893 50.6302 50.6526 51.2676 51.3279 51.8750 52.2084 52.3490 52.6711 52.8551 53.2156 53.3425 53.5349 53.5885 53.6476 54.0843 54.2730 54.4711 54.7665 55.0887 55.4627 56.6104 57.1840 62.9696 65.3833 65.9943 66.3099 66.6756 66.9141 67.7239 68.2568 68.7127 68.9538 69.2745 69.3572 69.4583 69.7504 69.9649 69.9907 70.4857 71.4220 72.6712 73.1067 73.2510 73.3172 73.4171 73.5170 74.2281 74.4945 74.6146 74.9131 75.1203 75.3555 76.0331 76.3304 76.8448 78.5222 79.8040 85.2805 87.9432 88.8742 89.3560 270.7234 686.9811 688.2024 689.2235 690.1428 690.6236 691.6605 691.9130 692.8494 694.3985 694.8239 695.7466 696.1625 696.2787 697.3860 698.2890 890.8206 891.0973 899.2321 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725772 -0.426148 -0.408879 -0.387956 -0.802358 0.470334 0.432328 -0.886255 0.433833 -0.899955 0.491531 0.464410 0.489471 -0.848262 0.436071 -0.880443 0.468209 -0.898493 0.450541 0.455580 -0.874155 0.458297 0.445442 -0.909665 0.470827 0.460362 -0.847525 0.448243 0.437785 -0.913292 0.455235 0.462163 -0.923278 0.453749 0.472827 -0.903441 0.451364 0.445823 -0.871604 0.474095 0.441464 -0.901531 0.451969 0.459359 -0.892110 0.435185 0.465289 0.472699 0.495090 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2742 9.4261 9.4089 9.3880 8.8024 0.5297 0.5677 8.8863 0.5662 8.9000 0.5085 0.5356 0.5105 8.8483 0.5639 8.8804 0.5318 8.8985 0.5495 0.5444 8.8742 0.5417 0.5546 8.9097 0.5292 0.5396 8.8475 0.5518 0.5622 8.9133 0.5448 0.5378 8.9233 0.5463 0.5272 8.9034 0.5486 0.5542 8.8716 0.5259 0.5585 8.9015 0.5480 0.5406 8.8921 0.5648 0.5347 0.5273 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7258 -0.4261 -0.4089 -0.3880 -0.8024 0.4703 0.4323 -0.8863 0.4338 -0.9000 0.4915 0.4644 0.4895 -0.8483 0.4361 -0.8804 0.4682 -0.8985 0.4505 0.4556 -0.8742 0.4583 0.4454 -0.9097 0.4708 0.4604 -0.8475 0.4482 0.4378 -0.9133 0.4552 0.4622 -0.9233 0.4537 0.4728 -0.9034 0.4514 0.4458 -0.8716 0.4741 0.4415 -0.9015 0.4520 0.4594 -0.8921 0.4352 0.4653 0.4727 0.4951 3.6206 0.9831 1.0040 1.0270 1.8462 0.7893 0.7952 1.6757 0.7946 1.6760 0.7811 0.8092 0.7885 1.7052 0.7944 1.6674 0.8072 1.6620 0.8190 0.8060 1.6822 0.8004 0.8119 1.6612 0.8048 0.8075 1.6891 0.7957 0.8093 1.6685 0.8094 0.8075 1.6524 0.8211 0.7941 1.6494 0.8132 0.8227 1.6849 0.7872 0.7890 1.6803 0.8121 0.8114 1.6783 0.7926 0.8067 0.8031 0.7829 3.6206 0.9831 1.0040 1.0270 1.8462 0.7893 0.7952 1.6757 0.7946 1.6760 0.7811 0.8092 0.7885 1.7052 0.7944 1.6674 0.8072 1.6620 0.8190 0.8060 1.6822 0.8004 0.8119 1.6612 0.8048 0.8075 1.6891 0.7957 0.8093 1.6685 0.8094 0.8075 1.6524 0.8211 0.7941 1.6494 0.8132 0.8227 1.6849 0.7872 0.7890 1.6803 0.8121 0.8114 1.6783 0.7926 0.8067 0.8031 0.7829 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8115 0.8819 0.9114 0.8797 0.1369 0.1242 0.6383 0.7076 0.7925 0.7914 0.6254 0.1258 0.5018 0.5489 0.5575 0.2759 0.1800 0.2366 0.7876 0.1611 0.6013 0.2035 0.6890 0.7119 0.2131 0.1286 0.7223 0.7324 0.6421 0.6865 0.1171 0.7598 0.7594 0.7105 0.6581 0.1244 0.6637 0.6569 0.2220 0.1504 0.7024 0.6962 0.1098 0.6816 0.7862 0.1050 0.7036 0.6810 0.1479 0.7894 0.5871 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024213466 -1468.140818242096 -15.28240 15.46050 0.17810 13.94989 -12.03068 1.91922 11.31558 -12.05452 -0.73894 2.06425 5.24692 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4862,-.9661,-1.1086;2.8561,-.6041,-.9306;1.1684,-.7756,-2.4729;1.3321,-2.3188,-.8017;.6407,-.1771,-.2358;-.1591,-3.1555,-1.6962;-5.1043,-.7972,2.2857;-.645,2.9114,-1.9206;-1.018,3.7344,-2.2416;-2.5703,-2.3532,1.5196;-2.7001,-2.2273,.4759;-.0564,2.5577,-2.6378;-3.2735,-1.7684,1.9912;-.9448,-3.2296,-2.2548;-.6963,-2.7689,-3.0593;-4.1939,-.7438,2.5832;-3.8334,.1406,2.2753;1.5733,1.9973,2.7695;2.1021,1.1801,2.6837;1.5284,2.3656,1.8731;1.0795,1.8509,-3.6158;1.0051,.8999,-3.4605;1.958,2.0655,-3.2725;-2.8807,-1.9576,-.8992;-2.2302,-2.4622,-1.4447;-2.6966,-1.0116,-1.0529;2.7497,-.5203,2.3781;3.0249,-.6562,1.4672;1.9988,-1.1126,2.4942;-1.9203,.6299,-.7609;-1.7617,1.4219,-1.2994;-1.0204,.2793,-.5923;-.3222,-1.2945,2.0945;-.5102,-.495,2.6341;.047,-.9532,1.2532;-3.036,1.4093,1.7188;-2.2579,1.4863,2.2979;-2.681,1.1991,.8354;3.4085,1.9628,-1.8507;3.3929,1.0228,-1.6072;4.3311,2.2194,-1.9023;1.3316,2.4917,-.0109;2.1274,2.5491,-.5641;.5969,2.8318,-.5568;-.7678,1.0896,3.3419;-.9095,1.1227,4.2902;.9654,.736,-.0901;.1233,1.5224,3.1633;-1.6443,-2.0007,1.7806; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2126.7647109678 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 1.751e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.065 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4862,-.9661,-1.1086;2.8561,-.6041,-.9306;1.1684,-.7756,-2.4729;1.3321,-2.3188,-.8017;.6407,-.1771,-.2358;-.1591,-3.1555,-1.6962;-5.1043,-.7972,2.2857;-.645,2.9114,-1.9206;-1.018,3.7344,-2.2416;-2.5703,-2.3532,1.5196;-2.7001,-2.2273,.4759;-.0564,2.5577,-2.6378;-3.2735,-1.7684,1.9912;-.9448,-3.2296,-2.2548;-.6963,-2.7689,-3.0593;-4.1939,-.7438,2.5832;-3.8334,.1406,2.2753;1.5733,1.9973,2.7695;2.1021,1.1801,2.6837;1.5284,2.3656,1.8731;1.0795,1.8509,-3.6158;1.0051,.8999,-3.4605;1.958,2.0655,-3.2725;-2.8807,-1.9576,-.8992;-2.2302,-2.4622,-1.4447;-2.6966,-1.0116,-1.0529;2.7497,-.5203,2.3781;3.0249,-.6562,1.4672;1.9988,-1.1126,2.4942;-1.9203,.6299,-.7609;-1.7617,1.4219,-1.2994;-1.0204,.2793,-.5923;-.3222,-1.2945,2.0945;-.5102,-.495,2.6341;.047,-.9532,1.2532;-3.036,1.4093,1.7188;-2.2579,1.4863,2.2979;-2.681,1.1991,.8354;3.4085,1.9628,-1.8507;3.3929,1.0228,-1.6072;4.3311,2.2194,-1.9023;1.3316,2.4917,-.0109;2.1274,2.5491,-.5641;.5969,2.8318,-.5568;-.7678,1.0896,3.3419;-.9095,1.1227,4.2902;.9654,.736,-.0901;.1233,1.5224,3.1633;-1.6443,-2.0007,1.7806; -1468.29472635 2126.76471097 -3595.05943732 -6273.85704274 2678.79760542 -2927.55379120 1459.25906486 2.00619195 90.999945204232 90.999945204232 181.999890408464 -94.320035175539 -8.222099069358 -102.542134244897 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9033 -681.6743 -681.5812 -531.4234 -531.3806 -530.9417 -530.8191 -530.7033 -530.6623 -530.5972 -530.5644 -530.5549 -530.5081 -530.4779 -530.4469 -530.2687 -530.0804 -529.9984 -192.0905 -35.6289 -34.4052 -34.2788 -31.9390 -31.4192 -31.0903 -30.8655 -30.7791 -30.7160 -30.6417 -30.5729 -30.4747 -30.4458 -30.3831 -30.0922 -29.9028 -29.8161 -29.7491 -17.5922 -17.3354 -17.2816 -17.2798 -17.0162 -16.6919 -16.6600 -16.6089 -16.5456 -16.5100 -16.4413 -16.3531 -16.2646 -16.1835 -16.0441 -15.9853 -15.8954 -15.2885 -15.0753 -14.0922 -13.8037 -13.6736 -13.5263 -13.4607 -13.2624 -13.1631 -12.9809 -12.7224 -12.6426 -12.5849 -12.4626 -12.3495 -12.2478 -12.1793 -11.9720 -11.8741 -11.8045 -11.5780 -11.5199 -11.1935 -11.1573 -10.8053 -10.6109 -10.5469 -10.4995 -10.4801 -10.4506 -10.4119 -10.3617 -10.2507 -10.2442 -10.0520 -9.9287 -9.8569 1.8725 2.6570 3.0640 3.3925 3.5066 3.8663 4.5035 4.6896 4.7669 5.2822 5.7316 6.0201 6.1851 6.4040 6.5066 6.8103 7.0502 7.2631 7.9037 7.9734 8.2239 8.2763 8.6629 8.8174 8.9353 9.0039 9.1530 9.2240 9.4385 9.6162 9.8509 10.1279 10.4306 11.4390 12.6240 13.8212 14.6004 15.1472 20.4637 20.8598 21.7093 22.2860 22.3086 22.6003 22.7485 22.8714 23.0827 23.2677 23.4838 23.5690 23.7801 24.0301 24.2019 24.3295 24.3740 24.4220 24.7326 24.9142 25.4579 25.5102 25.7843 26.0344 26.1305 26.2859 26.5205 26.5518 26.6854 26.8672 27.2671 27.4088 27.4987 27.8988 27.9721 28.0493 28.1980 28.5238 28.6216 28.8206 29.3709 29.4667 29.6815 29.9733 30.0257 30.2587 30.6291 30.6937 30.7156 31.0095 31.2935 31.3110 31.5153 31.7235 31.9016 32.1371 32.3418 32.4226 32.4969 32.6191 32.7968 32.9206 33.0023 33.1898 33.3883 33.6568 33.9874 34.2647 34.6373 35.0209 35.1390 35.3172 35.6136 35.7672 36.0543 36.2919 36.5498 36.6984 36.9443 37.4125 37.5525 37.9853 38.2081 38.5736 38.7372 39.8311 40.1394 40.2749 40.7244 41.4800 42.0551 42.2337 44.7843 45.8012 46.1003 46.4764 46.8267 46.9129 47.0841 47.3697 47.4049 47.5928 47.6706 47.7351 47.8208 47.9055 47.9710 47.9967 48.0085 48.0587 48.0822 48.1393 48.1879 48.2434 48.2877 48.3081 48.3249 48.3838 48.4001 48.4809 48.5006 48.5691 48.6788 48.7490 48.8075 48.8322 49.0091 49.2017 49.2442 49.3948 49.4641 49.7680 49.9073 50.0512 50.0625 50.1925 50.6313 50.6505 51.2679 51.3295 51.8757 52.2077 52.3509 52.6709 52.8565 53.2147 53.3427 53.5350 53.5882 53.6505 54.0835 54.2713 54.4684 54.7696 55.0893 55.4626 56.6118 57.1850 62.9717 65.3812 65.9934 66.3102 66.6761 66.9141 67.7215 68.2564 68.7128 68.9514 69.2741 69.3576 69.4575 69.7487 69.9646 69.9904 70.4857 71.4193 72.6713 73.1052 73.2479 73.3078 73.4168 73.5158 74.2259 74.4942 74.6138 74.9120 75.1203 75.3649 76.0321 76.3273 76.8390 78.5269 79.8084 85.2818 87.9424 88.8760 89.3599 270.7242 686.9797 688.2015 689.2221 690.1435 690.6218 691.6589 691.9147 692.8515 694.3972 694.8227 695.7468 696.1619 696.2755 697.3857 698.2882 890.8206 891.0991 899.2335 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725722 -0.426177 -0.408918 -0.387904 -0.802330 0.470409 0.432304 -0.886243 0.433794 -0.899993 0.491653 0.464358 0.489491 -0.848271 0.436000 -0.880449 0.468237 -0.898383 0.450458 0.455561 -0.874091 0.458249 0.445467 -0.909719 0.470909 0.460382 -0.847437 0.448287 0.437689 -0.913254 0.455180 0.462236 -0.923321 0.453708 0.472834 -0.903441 0.451374 0.445815 -0.871593 0.474099 0.441470 -0.901516 0.451950 0.459323 -0.892076 0.435177 0.465225 0.472617 0.495140 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2743 9.4262 9.4089 9.3879 8.8023 0.5296 0.5677 8.8862 0.5662 8.9000 0.5083 0.5356 0.5105 8.8483 0.5640 8.8804 0.5318 8.8984 0.5495 0.5444 8.8741 0.5418 0.5545 8.9097 0.5291 0.5396 8.8474 0.5517 0.5623 8.9133 0.5448 0.5378 8.9233 0.5463 0.5272 8.9034 0.5486 0.5542 8.8716 0.5259 0.5585 8.9015 0.5481 0.5407 8.8921 0.5648 0.5348 0.5274 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7257 -0.4262 -0.4089 -0.3879 -0.8023 0.4704 0.4323 -0.8862 0.4338 -0.9000 0.4917 0.4644 0.4895 -0.8483 0.4360 -0.8804 0.4682 -0.8984 0.4505 0.4556 -0.8741 0.4582 0.4455 -0.9097 0.4709 0.4604 -0.8474 0.4483 0.4377 -0.9133 0.4552 0.4622 -0.9233 0.4537 0.4728 -0.9034 0.4514 0.4458 -0.8716 0.4741 0.4415 -0.9015 0.4519 0.4593 -0.8921 0.4352 0.4652 0.4726 0.4951 3.6207 0.9831 1.0039 1.0270 1.8462 0.7893 0.7952 1.6756 0.7946 1.6760 0.7809 0.8093 0.7885 1.7051 0.7944 1.6673 0.8072 1.6621 0.8190 0.8060 1.6822 0.8004 0.8118 1.6611 0.8048 0.8075 1.6892 0.7957 0.8094 1.6686 0.8094 0.8074 1.6522 0.8212 0.7941 1.6494 0.8132 0.8227 1.6849 0.7872 0.7890 1.6803 0.8121 0.8115 1.6783 0.7926 0.8068 0.8032 0.7828 3.6207 0.9831 1.0039 1.0270 1.8462 0.7893 0.7952 1.6756 0.7946 1.6760 0.7809 0.8093 0.7885 1.7051 0.7944 1.6673 0.8072 1.6621 0.8190 0.8060 1.6822 0.8004 0.8118 1.6611 0.8048 0.8075 1.6892 0.7957 0.8094 1.6686 0.8094 0.8074 1.6522 0.8212 0.7941 1.6494 0.8132 0.8227 1.6849 0.7872 0.7890 1.6803 0.8121 0.8115 1.6783 0.7926 0.8068 0.8032 0.7828 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8114 0.8820 0.9114 0.8797 0.1368 0.1241 0.6384 0.7074 0.7925 0.7914 0.6255 0.1257 0.5017 0.5489 0.5576 0.2759 0.1799 0.2366 0.7877 0.1611 0.6013 0.2035 0.6891 0.7119 0.2132 0.1286 0.7225 0.7324 0.6420 0.6865 0.1170 0.7598 0.7596 0.7107 0.6581 0.1245 0.6638 0.6570 0.2218 0.1504 0.7025 0.6962 0.1097 0.6816 0.7862 0.1051 0.7035 0.6811 0.1479 0.7895 0.5872 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024208869 -1468.140823070923 -15.28295 15.45907 0.17612 13.94334 -12.02610 1.91724 11.31126 -12.05235 -0.74109 2.06302 5.24379 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4862,-.9661,-1.1086;2.8561,-.6041,-.9306;1.1684,-.7756,-2.4729;1.3321,-2.3188,-.8017;.6407,-.1771,-.2358;-.1591,-3.1555,-1.6962;-5.1043,-.7972,2.2857;-.645,2.9114,-1.9206;-1.018,3.7344,-2.2416;-2.5703,-2.3532,1.5196;-2.7001,-2.2273,.4759;-.0564,2.5577,-2.6378;-3.2735,-1.7684,1.9912;-.9448,-3.2296,-2.2548;-.6963,-2.7689,-3.0593;-4.1939,-.7438,2.5832;-3.8334,.1406,2.2753;1.5733,1.9973,2.7695;2.1021,1.1801,2.6837;1.5284,2.3656,1.8731;1.0795,1.8509,-3.6158;1.0051,.8999,-3.4605;1.958,2.0655,-3.2725;-2.8807,-1.9576,-.8992;-2.2302,-2.4622,-1.4447;-2.6966,-1.0116,-1.0529;2.7497,-.5203,2.3781;3.0249,-.6562,1.4672;1.9988,-1.1126,2.4942;-1.9203,.6299,-.7609;-1.7617,1.4219,-1.2994;-1.0204,.2793,-.5923;-.3222,-1.2945,2.0945;-.5102,-.495,2.6341;.047,-.9532,1.2532;-3.036,1.4093,1.7188;-2.2579,1.4863,2.2979;-2.681,1.1991,.8354;3.4085,1.9628,-1.8507;3.3929,1.0228,-1.6072;4.3311,2.2194,-1.9023;1.3316,2.4917,-.0109;2.1274,2.5491,-.5641;.5969,2.8318,-.5568;-.7678,1.0896,3.3419;-.9095,1.1227,4.2902;.9654,.736,-.0901;.1233,1.5224,3.1633;-1.6443,-2.0007,1.7806; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2126.7647109678 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 1.751e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.055 sec 0 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.4862,-.9661,-1.1086;2.8561,-.6041,-.9306;1.1684,-.7756,-2.4729;1.3321,-2.3188,-.8017;.6407,-.1771,-.2358;-.1591,-3.1555,-1.6962;-5.1043,-.7972,2.2857;-.645,2.9114,-1.9206;-1.018,3.7344,-2.2416;-2.5703,-2.3532,1.5196;-2.7001,-2.2273,.4759;-.0564,2.5577,-2.6378;-3.2735,-1.7684,1.9912;-.9448,-3.2296,-2.2548;-.6963,-2.7689,-3.0593;-4.1939,-.7438,2.5832;-3.8334,.1406,2.2753;1.5733,1.9973,2.7695;2.1021,1.1801,2.6837;1.5284,2.3656,1.8731;1.0795,1.8509,-3.6158;1.0051,.8999,-3.4605;1.958,2.0655,-3.2725;-2.8807,-1.9576,-.8992;-2.2302,-2.4622,-1.4447;-2.6966,-1.0116,-1.0529;2.7497,-.5203,2.3781;3.0249,-.6562,1.4672;1.9988,-1.1126,2.4942;-1.9203,.6299,-.7609;-1.7617,1.4219,-1.2994;-1.0204,.2793,-.5923;-.3222,-1.2945,2.0945;-.5102,-.495,2.6341;.047,-.9532,1.2532;-3.036,1.4093,1.7188;-2.2579,1.4863,2.2979;-2.681,1.1991,.8354;3.4085,1.9628,-1.8507;3.3929,1.0228,-1.6072;4.3311,2.2194,-1.9023;1.3316,2.4917,-.0109;2.1274,2.5491,-.5641;.5969,2.8318,-.5568;-.7678,1.0896,3.3419;-.9095,1.1227,4.2902;.9654,.736,-.0901;.1233,1.5224,3.1633;-1.6443,-2.0007,1.7806; -1468.29471849 2126.76471097 -3595.05942946 -6273.85655949 2678.79713003 -2927.55328380 1459.25856531 2.00619229 90.999945205517 90.999945205517 181.999890411034 -94.320020751354 -8.222098508549 -102.542119259903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9036 -681.6732 -681.5817 -531.4233 -531.3802 -530.9414 -530.8192 -530.7032 -530.6622 -530.5936 -530.5643 -530.5546 -530.5079 -530.4777 -530.4474 -530.2689 -530.0801 -529.9987 -192.0905 -35.6289 -34.4053 -34.2787 -31.9387 -31.4192 -31.0903 -30.8654 -30.7786 -30.7158 -30.6416 -30.5725 -30.4747 -30.4458 -30.3828 -30.0920 -29.9029 -29.8161 -29.7491 -17.5922 -17.3353 -17.2814 -17.2795 -17.0162 -16.6919 -16.6599 -16.6089 -16.5455 -16.5099 -16.4410 -16.3524 -16.2646 -16.1834 -16.0441 -15.9853 -15.8954 -15.2884 -15.0753 -14.0922 -13.8036 -13.6736 -13.5263 -13.4607 -13.2620 -13.1631 -12.9808 -12.7224 -12.6425 -12.5848 -12.4625 -12.3494 -12.2477 -12.1792 -11.9718 -11.8741 -11.8043 -11.5779 -11.5198 -11.1935 -11.1573 -10.8052 -10.6110 -10.5468 -10.4995 -10.4800 -10.4505 -10.4116 -10.3614 -10.2502 -10.2441 -10.0520 -9.9287 -9.8570 1.8725 2.6571 3.0640 3.3928 3.5066 3.8663 4.5036 4.6896 4.7669 5.2822 5.7317 6.0202 6.1851 6.4043 6.5066 6.8103 7.0502 7.2631 7.9036 7.9734 8.2240 8.2763 8.6629 8.8174 8.9353 9.0040 9.1530 9.2241 9.4386 9.6163 9.8509 10.1280 10.4308 11.4390 12.6239 13.8213 14.6004 15.1472 20.4638 20.8599 21.7094 22.2860 22.3087 22.6003 22.7486 22.8713 23.0829 23.2678 23.4839 23.5691 23.7801 24.0302 24.2019 24.3295 24.3741 24.4220 24.7326 24.9142 25.4580 25.5104 25.7844 26.0344 26.1305 26.2860 26.5205 26.5520 26.6854 26.8673 27.2672 27.4088 27.4987 27.8989 27.9721 28.0493 28.1980 28.5239 28.6216 28.8207 29.3709 29.4667 29.6815 29.9734 30.0257 30.2587 30.6292 30.6939 30.7156 31.0098 31.2936 31.3113 31.5154 31.7237 31.9017 32.1372 32.3418 32.4227 32.4970 32.6192 32.7969 32.9207 33.0024 33.1898 33.3883 33.6569 33.9874 34.2648 34.6374 35.0210 35.1390 35.3172 35.6136 35.7673 36.0544 36.2919 36.5498 36.6985 36.9443 37.4125 37.5526 37.9854 38.2082 38.5737 38.7373 39.8311 40.1394 40.2749 40.7244 41.4801 42.0552 42.2338 44.7844 45.8011 46.1004 46.4764 46.8270 46.9130 47.0844 47.3698 47.4050 47.5929 47.6709 47.7352 47.8209 47.9056 47.9710 47.9968 48.0085 48.0587 48.0823 48.1393 48.1880 48.2434 48.2878 48.3082 48.3251 48.3841 48.4003 48.4810 48.5007 48.5692 48.6789 48.7491 48.8075 48.8322 49.0092 49.2017 49.2442 49.3949 49.4642 49.7681 49.9075 50.0516 50.0627 50.1925 50.6315 50.6505 51.2679 51.3296 51.8758 52.2078 52.3510 52.6709 52.8566 53.2147 53.3428 53.5351 53.5882 53.6505 54.0837 54.2714 54.4687 54.7697 55.0893 55.4626 56.6119 57.1850 62.9717 65.3812 65.9936 66.3103 66.6765 66.9142 67.7215 68.2564 68.7128 68.9514 69.2741 69.3576 69.4575 69.7487 69.9647 69.9904 70.4858 71.4193 72.6713 73.1052 73.2479 73.3085 73.4170 73.5159 74.2259 74.4942 74.6138 74.9121 75.1203 75.3651 76.0322 76.3273 76.8390 78.5272 79.8085 85.2818 87.9425 88.8760 89.3599 270.7242 686.9798 688.2017 689.2235 690.1437 690.6220 691.6594 691.9148 692.8521 694.3974 694.8228 695.7469 696.1618 696.2757 697.3856 698.2884 890.8206 891.0992 899.2336 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.725718 -0.426180 -0.408908 -0.387909 -0.802332 0.470392 0.432303 -0.886239 0.433792 -0.899990 0.491655 0.464356 0.489489 -0.848224 0.435979 -0.880447 0.468238 -0.898379 0.450456 0.455560 -0.874091 0.458248 0.445467 -0.909734 0.470909 0.460385 -0.847432 0.448285 0.437686 -0.913251 0.455177 0.462238 -0.923319 0.453706 0.472833 -0.903446 0.451376 0.445816 -0.871591 0.474099 0.441469 -0.901517 0.451950 0.459324 -0.892074 0.435176 0.465224 0.472615 0.495141 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2743 9.4262 9.4089 9.3879 8.8023 0.5296 0.5677 8.8862 0.5662 8.9000 0.5083 0.5356 0.5105 8.8482 0.5640 8.8804 0.5318 8.8984 0.5495 0.5444 8.8741 0.5418 0.5545 8.9097 0.5291 0.5396 8.8474 0.5517 0.5623 8.9133 0.5448 0.5378 8.9233 0.5463 0.5272 8.9034 0.5486 0.5542 8.8716 0.5259 0.5585 8.9015 0.5481 0.5407 8.8921 0.5648 0.5348 0.5274 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7257 -0.4262 -0.4089 -0.3879 -0.8023 0.4704 0.4323 -0.8862 0.4338 -0.9000 0.4917 0.4644 0.4895 -0.8482 0.4360 -0.8804 0.4682 -0.8984 0.4505 0.4556 -0.8741 0.4582 0.4455 -0.9097 0.4709 0.4604 -0.8474 0.4483 0.4377 -0.9133 0.4552 0.4622 -0.9233 0.4537 0.4728 -0.9034 0.4514 0.4458 -0.8716 0.4741 0.4415 -0.9015 0.4519 0.4593 -0.8921 0.4352 0.4652 0.4726 0.4951 3.6207 0.9831 1.0040 1.0270 1.8462 0.7893 0.7952 1.6756 0.7946 1.6760 0.7809 0.8093 0.7885 1.7051 0.7944 1.6673 0.8072 1.6621 0.8190 0.8060 1.6822 0.8004 0.8118 1.6611 0.8048 0.8075 1.6892 0.7957 0.8094 1.6686 0.8094 0.8074 1.6522 0.8212 0.7941 1.6494 0.8132 0.8227 1.6849 0.7872 0.7890 1.6803 0.8121 0.8115 1.6783 0.7926 0.8068 0.8032 0.7828 3.6207 0.9831 1.0040 1.0270 1.8462 0.7893 0.7952 1.6756 0.7946 1.6760 0.7809 0.8093 0.7885 1.7051 0.7944 1.6673 0.8072 1.6621 0.8190 0.8060 1.6822 0.8004 0.8118 1.6611 0.8048 0.8075 1.6892 0.7957 0.8094 1.6686 0.8094 0.8074 1.6522 0.8212 0.7941 1.6494 0.8132 0.8227 1.6849 0.7872 0.7890 1.6803 0.8121 0.8115 1.6783 0.7926 0.8068 0.8032 0.7828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8114 0.8821 0.9114 0.8797 0.1368 0.1241 0.6384 0.7074 0.7925 0.7914 0.6255 0.1257 0.5017 0.5489 0.5576 0.2759 0.1799 0.2366 0.7877 0.1611 0.6013 0.2035 0.6891 0.7119 0.2132 0.1286 0.7225 0.7324 0.6420 0.6865 0.1170 0.7598 0.7596 0.7107 0.6581 0.1245 0.6638 0.6570 0.2218 0.1504 0.7025 0.6962 0.1097 0.6816 0.7862 0.1051 0.7035 0.6811 0.1479 0.7895 0.5872 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 7 8 7 11 7 43 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 35 17 18 17 19 17 47 18 26 20 21 20 22 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 36 44 38 39 38 40 38 42 41 42 41 43 41 46 44 45 44 47 -0.024208869 -1468.140815215674 -15.28295 15.45905 0.17610 13.94334 -12.02613 1.91721 11.31126 -12.05236 -0.74110 2.06299 5.24370