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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 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 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.0457,-.2922,2.1226;-.8595,-1.4529,2.0194;-.7967,.7099,2.759;1.0402,-.6353,2.9584;.3849,.1877,.8355;1.0772,-.3907,.4391;2.6602,.006,-2.9676;-3.8508,.099,1.5848;-.2791,-4.8181,-1.1909;1.1104,3.2992,.8137;2.7068,1.0185,-3.1009;1.7124,1.3397,-3.2637;3.6448,2.0753,-1.0153;4.09,1.3724,-.5011;3.0679,1.4477,-2.2303;2.9285,2.374,-.4108;-.3275,-4.0649,-.5924;-1.1848,-4.1611,-.1112;-3.7694,-.8725,1.6606;-2.8408,-1.0316,1.8664;1.7963,2.6136,.919;1.3019,1.7701,.8829;-.4797,4.1428,.4314;-1.138,3.9525,1.1467;-.6535,5.0388,.1272;-4.0512,1.8495,1.1677;-4.9662,2.1283,1.2775;-3.9133,1.7543,.1863;2.3644,-1.4065,-.1046;2.2388,-2.2537,.3846;3.1816,-.9816,.2376;4.4771,.0657,.7231;5.3618,-.2718,.8954;4.1724,.4913,1.5592;-2.6961,-4.1088,.678;-3.1872,-3.5027,.1112;-2.5016,-3.5876,1.4639;-2.1768,3.421,2.3554;-1.6355,2.7379,2.7659;-2.8879,2.9131,1.906;3.3932,1.3092,2.8764;2.735,.6491,3.1254;2.8819,1.9461,2.3482;-.7058,-.6833,-4.2585;.0005,-1.1478,-4.718;-.7559,-1.1069,-3.3769;2.4934,-1.5046,-2.7403;2.4538,-1.5492,-1.75;1.5928,-1.6924,-3.0273;1.7741,-3.7298,1.137;1.3801,-3.4569,1.9715;1.0091,-3.9298,.5572;-3.6642,-1.3509,-1.0765;-2.7182,-1.5004,-1.2655;-3.7101,-1.2288,-.1059;-.8604,1.9347,-1.1173;-.7502,2.7918,-.6475;-.4942,1.2728,-.5036;-3.5603,1.4345,-1.4017;-3.6381,.4591,-1.3933;-2.597,1.6047,-1.3627;.3595,1.6912,-3.5129;-.0516,.8543,-3.841;-.0601,1.842,-2.6328;-.9508,-1.6749,-1.7094;-.6677,-2.5619,-1.3909;-.5261,-1.0482,-1.1134; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3413.7426195086 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.992e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.540 sec Total time needed 0.599 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.0457,-.2922,2.1226;-.8595,-1.4529,2.0194;-.7967,.7099,2.759;1.0402,-.6353,2.9584;.3849,.1877,.8355;1.0772,-.3907,.4391;2.6602,.006,-2.9676;-3.8508,.099,1.5848;-.2791,-4.8181,-1.1909;1.1104,3.2992,.8137;2.7068,1.0185,-3.1009;1.7124,1.3397,-3.2637;3.6448,2.0753,-1.0153;4.09,1.3724,-.5011;3.0679,1.4477,-2.2303;2.9285,2.374,-.4108;-.3275,-4.0649,-.5924;-1.1848,-4.1611,-.1112;-3.7694,-.8725,1.6606;-2.8408,-1.0316,1.8664;1.7963,2.6136,.919;1.3019,1.7701,.8829;-.4797,4.1428,.4314;-1.138,3.9525,1.1467;-.6535,5.0388,.1272;-4.0512,1.8495,1.1677;-4.9662,2.1283,1.2775;-3.9133,1.7543,.1863;2.3644,-1.4065,-.1046;2.2388,-2.2537,.3846;3.1816,-.9816,.2376;4.4771,.0657,.7231;5.3618,-.2718,.8954;4.1724,.4913,1.5592;-2.6961,-4.1088,.678;-3.1872,-3.5027,.1112;-2.5016,-3.5876,1.4639;-2.1768,3.421,2.3554;-1.6355,2.7379,2.7659;-2.8879,2.9131,1.906;3.3932,1.3092,2.8764;2.735,.6491,3.1254;2.8819,1.9461,2.3482;-.7058,-.6833,-4.2585;.0005,-1.1478,-4.718;-.7559,-1.1069,-3.3769;2.4934,-1.5046,-2.7403;2.4538,-1.5492,-1.75;1.5928,-1.6924,-3.0273;1.7741,-3.7298,1.137;1.3801,-3.4569,1.9715;1.0091,-3.9298,.5572;-3.6642,-1.3509,-1.0765;-2.7182,-1.5004,-1.2655;-3.7101,-1.2288,-.1059;-.8604,1.9347,-1.1173;-.7502,2.7918,-.6475;-.4942,1.2728,-.5036;-3.5603,1.4345,-1.4017;-3.6381,.4591,-1.3933;-2.597,1.6047,-1.3627;.3595,1.6912,-3.5129;-.0516,.8543,-3.841;-.0601,1.842,-2.6328;-.9508,-1.6749,-1.7094;-.6677,-2.5619,-1.3909;-.5261,-1.0482,-1.1134; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4701 GEPOL Volume 2723.2108 GEPOL Surface-area 1996.9893 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.0s -1926.11253321 3413.74261951 -5339.85515272 -9471.82635111 4131.97119839 -0.15587050 -3840.03737922 1913.92484601 2.00636790 120.999979618296 120.999979618296 241.999959236591 -124.383126232249 -10.910704603034 -135.293830835283 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4040 -681.3730 -681.3658 -531.1014 -530.6201 -530.5516 -530.4937 -530.4463 -530.3636 -530.3377 -530.3257 -530.3212 -530.2787 -530.2378 -530.2098 -530.2045 -530.1797 -530.1776 -530.1745 -530.1100 -529.9807 -529.8375 -529.7875 -529.7640 -191.6786 -35.3113 -34.0220 -33.9629 -31.6085 -30.8235 -30.6602 -30.6233 -30.5290 -30.4730 -30.4083 -30.3544 -30.2800 -30.1958 -30.1681 -30.1238 -30.0218 -29.9346 -29.8736 -29.8098 -29.7292 -29.7179 -29.6706 -29.3720 -29.2963 -17.0477 -17.0225 -16.8191 -16.4330 -16.4209 -16.3492 -16.2230 -16.2057 -16.1739 -16.1528 -16.1159 -16.0884 -16.0660 -16.0127 -15.9966 -15.9334 -15.9293 -15.8991 -15.8382 -15.7635 -15.7194 -15.6403 -15.5304 -14.9173 -14.7778 -13.8602 -13.4760 -13.3615 -13.3066 -13.2594 -13.1979 -12.9727 -12.8333 -12.7403 -12.6544 -12.6176 -12.5483 -12.5063 -12.4249 -12.2878 -12.2297 -12.1981 -12.0156 -11.9107 -11.8709 -11.7753 -11.7666 -11.6084 -11.5216 -11.4037 -11.2709 -10.8207 -10.4512 -10.3922 -10.3431 -10.3064 -10.2698 -10.2641 -10.2277 -10.1884 -10.1630 -10.1499 -10.1221 -10.0639 -10.0365 -10.0196 -10.0152 -9.9748 -9.8868 -9.8179 -9.7092 -9.6958 2.0059 3.0153 3.1164 3.3506 4.0714 4.2776 4.3496 4.6257 4.8831 5.1231 5.1837 5.4938 5.5480 5.9098 6.0719 6.4027 6.6374 6.9339 7.1899 7.5201 7.6810 7.8711 7.9617 8.1446 8.2084 8.3630 8.7045 8.8188 8.8724 8.9468 9.0519 9.2067 9.3187 9.4750 9.5375 9.6133 9.6593 9.7349 9.8186 9.9355 10.0067 10.1213 10.2645 10.4892 10.8101 11.2202 13.1648 13.8622 14.4577 15.3477 20.4415 20.9243 21.7113 22.2752 22.4123 22.5624 22.6962 22.8776 23.1590 23.3017 23.4095 23.5706 23.5742 23.8261 23.9159 23.9834 24.0165 24.3080 24.3518 24.4677 24.6493 24.7535 24.7789 25.0580 25.1665 25.1995 25.5267 25.5622 25.7976 25.8744 25.9146 26.0495 26.2631 26.4213 26.4971 26.7124 26.9045 26.9436 27.1774 27.2990 27.4309 27.4615 27.5834 27.6820 27.9314 28.0041 28.1357 28.3729 28.5141 28.6871 28.7774 29.1341 29.1914 29.2612 29.5465 29.6984 29.7709 30.0967 30.2766 30.3181 30.4719 30.6492 30.7469 31.0004 31.1853 31.2877 31.4735 31.5429 31.5921 31.6773 31.7248 31.9851 32.2495 32.2610 32.2932 32.4236 32.5760 32.7173 32.8344 32.9291 32.9959 33.1676 33.2862 33.3783 33.4865 33.5471 33.6722 33.7697 33.8626 34.0894 34.2620 34.4450 34.5441 34.7255 35.1194 35.3603 35.5869 35.7065 35.9402 36.2096 36.6000 36.7901 36.8967 37.0780 37.4087 37.6121 37.6781 37.8257 38.3590 38.5342 39.4426 39.4911 39.7326 40.2728 40.4425 40.6537 40.9160 41.6186 42.1444 42.2401 42.7736 43.8475 45.1664 46.5035 46.7504 47.0174 47.1023 47.3185 47.4780 47.6952 47.7633 47.8907 47.9971 48.0184 48.0521 48.0934 48.1390 48.1578 48.1862 48.2090 48.2192 48.2411 48.2806 48.3095 48.3260 48.3707 48.3836 48.3912 48.4220 48.4516 48.4715 48.4935 48.5179 48.5296 48.5691 48.5918 48.6517 48.6675 48.6834 48.6869 48.7137 48.7234 48.7858 48.8012 48.8373 48.8617 48.9539 49.0296 49.1256 49.1454 49.1796 49.2851 49.3290 49.4502 49.5141 49.5477 49.7208 49.9305 50.1199 50.2003 50.3205 50.3371 50.4759 50.5528 50.8658 51.0332 51.1990 51.7382 52.0754 52.2514 52.5155 52.6959 52.7858 53.1711 53.3285 53.4574 53.6222 53.7114 54.0311 54.1030 54.2182 54.2589 54.5417 54.5533 55.1281 55.4851 55.7337 55.8441 55.9680 56.3571 57.0832 58.0179 64.1081 64.9420 66.6005 66.8455 67.4757 68.0702 68.2545 68.5732 68.5971 68.7475 69.0741 69.1941 69.2680 69.4419 69.6388 69.6615 69.9180 70.2624 70.4311 70.9644 71.4307 71.6293 72.2439 72.5610 72.6471 73.1572 73.9420 74.1418 74.1953 74.2989 74.4435 74.5662 74.7242 74.8779 74.9268 75.0370 75.1652 75.2978 75.3851 75.4788 75.7720 75.9215 76.1692 76.2891 76.8148 78.7304 79.8145 85.7480 87.3506 89.2865 89.4521 271.2371 686.7559 688.3129 688.6816 689.5160 690.4337 690.7613 692.0450 692.9662 693.5190 694.0180 694.2573 695.1414 695.2488 695.4123 696.0381 696.4226 696.7813 696.9958 697.1746 698.3199 698.8650 890.8493 891.2422 898.9312 -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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 0.676401 -0.424824 -0.411924 -0.420602 -0.795615 0.490291 0.495162 0.455628 0.475558 0.466692 -0.923260 0.502585 -0.936790 0.466424 0.503951 0.467621 -0.891497 0.478024 -0.935633 0.462581 -0.931956 0.473865 -0.902713 0.473254 0.471733 -0.899513 0.469647 0.469902 -0.938786 0.471031 0.474741 -0.893507 0.474661 0.470838 -0.871092 0.459718 0.470589 -0.921160 0.454837 0.465738 -0.908160 0.462625 0.460289 -0.909319 0.465551 0.472487 -0.913950 0.478841 0.459385 -0.909685 0.462799 0.467726 -0.947629 0.451576 0.447973 -0.922389 0.471942 0.474847 -0.946074 0.446145 0.459375 -0.947067 0.465171 0.473701 -0.898337 0.476241 0.463336 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 4.3236 9.4248 9.4119 9.4206 8.7956 0.5097 0.5048 0.5444 0.5244 0.5333 8.9233 0.4974 8.9368 0.5336 0.4960 0.5324 8.8915 0.5220 8.9356 0.5374 8.9320 0.5261 8.9027 0.5267 0.5283 8.8995 0.5304 0.5301 8.9388 0.5290 0.5253 8.8935 0.5253 0.5292 8.8711 0.5403 0.5294 8.9212 0.5452 0.5343 8.9082 0.5374 0.5397 8.9093 0.5344 0.5275 8.9140 0.5212 0.5406 8.9097 0.5372 0.5323 8.9476 0.5484 0.5520 8.9224 0.5281 0.5252 8.9461 0.5539 0.5406 8.9471 0.5348 0.5263 8.8983 0.5238 0.5367 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6764 -0.4248 -0.4119 -0.4206 -0.7956 0.4903 0.4952 0.4556 0.4756 0.4667 -0.9233 0.5026 -0.9368 0.4664 0.5040 0.4676 -0.8915 0.4780 -0.9356 0.4626 -0.9320 0.4739 -0.9027 0.4733 0.4717 -0.8995 0.4696 0.4699 -0.9388 0.4710 0.4747 -0.8935 0.4747 0.4708 -0.8711 0.4597 0.4706 -0.9212 0.4548 0.4657 -0.9082 0.4626 0.4603 -0.9093 0.4656 0.4725 -0.9140 0.4788 0.4594 -0.9097 0.4628 0.4677 -0.9476 0.4516 0.4480 -0.9224 0.4719 0.4748 -0.9461 0.4461 0.4594 -0.9471 0.4652 0.4737 -0.8983 0.4762 0.4633 3.6957 0.9767 0.9884 0.9801 1.8619 0.7750 0.7849 0.8172 0.7587 0.8055 1.6471 0.7709 1.6281 0.8035 0.7726 0.8067 1.7104 0.7938 1.6040 0.7983 1.6561 0.7947 1.6869 0.8008 0.7634 1.6916 0.7638 0.8066 1.6597 0.8055 0.7973 1.6994 0.7605 0.8024 1.6838 0.7912 0.7683 1.6275 0.7943 0.8075 1.6436 0.7919 0.8057 1.6438 0.7688 0.7977 1.6500 0.7954 0.7868 1.6415 0.7740 0.8023 1.5953 0.8193 0.8284 1.6764 0.8027 0.7899 1.6009 0.8293 0.8112 1.6191 0.8114 0.8002 1.6960 0.7979 0.7864 3.6957 0.9767 0.9884 0.9801 1.8619 0.7750 0.7849 0.8172 0.7587 0.8055 1.6471 0.7709 1.6281 0.8035 0.7726 0.8067 1.7104 0.7938 1.6040 0.7983 1.6561 0.7947 1.6869 0.8008 0.7634 1.6916 0.7638 0.8066 1.6597 0.8055 0.7973 1.6994 0.7605 0.8024 1.6838 0.7912 0.7683 1.6275 0.7943 0.8075 1.6436 0.7919 0.8057 1.6438 0.7688 0.7977 1.6500 0.7954 0.7868 1.6415 0.7740 0.8023 1.5953 0.8193 0.8284 1.6764 0.8027 0.7899 1.6009 0.8293 0.8112 1.6191 0.8114 0.8002 1.6960 0.7979 0.7864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8577 0.9075 0.8833 0.9272 0.6176 0.1239 0.1457 0.5539 0.2285 0.6813 0.1342 0.7573 0.6828 0.1184 0.4984 0.5305 0.2706 0.6788 0.2399 0.6589 0.1243 0.1477 0.6297 0.1323 0.1504 0.1610 0.7197 0.1505 0.6558 0.1056 0.6234 0.7600 0.1481 0.1743 0.7623 0.6091 0.1429 0.1931 0.6323 0.6449 0.1635 0.1685 0.1459 0.7580 0.6349 0.1647 0.7432 0.7566 0.7501 0.6646 0.7346 0.7014 0.7667 0.6668 0.1658 0.1263 0.6290 0.7530 0.7662 0.6694 0.6891 0.6723 0.1461 0.1264 0.6489 0.6809 0.1326 0.1498 0.6815 0.6779 0.6448 0.6486 0.6438 0.7360 0 1 0 2 0 3 0 4 4 5 4 21 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 43 62 45 64 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035081103 -1925.910959998507 1.35498 0.32009 1.67507 2.51353 -4.23760 -1.72407 -22.89843 21.61848 -1.27996 2.72334 6.92218 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 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 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.044,-.2896,2.1237;-.8648,-1.4458,2.0191;-.7863,.7153,2.7661;1.0432,-.6415,2.9562;.3865,.1888,.8363;1.0802,-.3895,.4419;2.6618,.0063,-2.9686;-3.8513,.0984,1.5862;-.2787,-4.8165,-1.1916;1.1092,3.2988,.812;2.7081,1.0192,-3.1006;1.7133,1.3399,-3.2627;3.6451,2.0757,-1.0143;4.0899,1.3729,-.4996;3.0686,1.4473,-2.2293;2.9283,2.3743,-.41;-.3268,-4.0626,-.5938;-1.1831,-4.1588,-.1104;-3.77,-.8731,1.6624;-2.8414,-1.0318,1.8684;1.7956,2.6135,.9176;1.3014,1.7699,.8811;-.4805,4.1408,.43;-1.1385,3.9522,1.1462;-.6527,5.037,.1253;-4.0511,1.8488,1.1698;-4.9652,2.1303,1.2795;-3.9131,1.7547,.1885;2.3647,-1.4087,-.1049;2.2389,-2.2562,.3841;3.1813,-.9834,.2383;4.4753,.0659,.7248;5.3598,-.2718,.8975;4.1707,.4923,1.5606;-2.6964,-4.1099,.6759;-3.1874,-3.5026,.1102;-2.5066,-3.5907,1.4646;-2.1769,3.4231,2.3552;-1.6351,2.7405,2.766;-2.8877,2.9141,1.9067;3.3917,1.3111,2.877;2.736,.649,3.1269;2.8785,1.9461,2.3481;-.7058,-.6821,-4.2615;.0017,-1.1474,-4.7185;-.7577,-1.1063,-3.3803;2.4948,-1.504,-2.7415;2.4557,-1.5486,-1.751;1.5938,-1.6915,-3.0278;1.7738,-3.7311,1.1372;1.3788,-3.4566,1.9708;1.0096,-3.9314,.5567;-3.6653,-1.3512,-1.0756;-2.7201,-1.5026,-1.2659;-3.7095,-1.2306,-.1045;-.8622,1.9332,-1.1197;-.752,2.7905,-.6505;-.4947,1.272,-.5062;-3.5609,1.4336,-1.4004;-3.6379,.4579,-1.3916;-2.5973,1.6037,-1.3615;.3604,1.6907,-3.5128;-.0504,.854,-3.8419;-.0607,1.8405,-2.6332;-.9516,-1.6751,-1.7121;-.6671,-2.5618,-1.3937;-.5273,-1.0493,-1.1146; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3413.3347355646 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.993e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.358 sec Total time needed 0.416 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.044,-.2896,2.1237;-.8648,-1.4458,2.0191;-.7863,.7153,2.7661;1.0432,-.6415,2.9562;.3865,.1888,.8363;1.0802,-.3895,.4419;2.6618,.0063,-2.9686;-3.8513,.0984,1.5862;-.2787,-4.8165,-1.1916;1.1092,3.2988,.812;2.7081,1.0192,-3.1006;1.7133,1.3399,-3.2627;3.6451,2.0757,-1.0143;4.0899,1.3729,-.4996;3.0686,1.4473,-2.2293;2.9283,2.3743,-.41;-.3268,-4.0626,-.5938;-1.1831,-4.1588,-.1104;-3.77,-.8731,1.6624;-2.8414,-1.0318,1.8684;1.7956,2.6135,.9176;1.3014,1.7699,.8811;-.4805,4.1408,.43;-1.1385,3.9522,1.1462;-.6527,5.037,.1253;-4.0511,1.8488,1.1698;-4.9652,2.1303,1.2795;-3.9131,1.7547,.1885;2.3647,-1.4087,-.1049;2.2389,-2.2562,.3841;3.1813,-.9834,.2383;4.4753,.0659,.7248;5.3598,-.2718,.8975;4.1707,.4923,1.5606;-2.6964,-4.1099,.6759;-3.1874,-3.5026,.1102;-2.5066,-3.5907,1.4646;-2.1769,3.4231,2.3552;-1.6351,2.7405,2.766;-2.8877,2.9141,1.9067;3.3917,1.3111,2.877;2.736,.649,3.1269;2.8785,1.9461,2.3481;-.7058,-.6821,-4.2615;.0017,-1.1474,-4.7185;-.7577,-1.1063,-3.3803;2.4948,-1.504,-2.7415;2.4557,-1.5486,-1.751;1.5938,-1.6915,-3.0278;1.7738,-3.7311,1.1372;1.3788,-3.4566,1.9708;1.0096,-3.9314,.5567;-3.6653,-1.3512,-1.0756;-2.7201,-1.5026,-1.2659;-3.7095,-1.2306,-.1045;-.8622,1.9332,-1.1197;-.752,2.7905,-.6505;-.4947,1.272,-.5062;-3.5609,1.4336,-1.4004;-3.6379,.4579,-1.3916;-2.5973,1.6037,-1.3615;.3604,1.6907,-3.5128;-.0504,.854,-3.8419;-.0607,1.8405,-2.6332;-.9516,-1.6751,-1.7121;-.6671,-2.5618,-1.3937;-.5273,-1.0493,-1.1146; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4700 GEPOL Volume 2723.4321 GEPOL Surface-area 1997.5660 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1926.11253345 3413.33473556 -5339.44726901 -9471.00663844 4131.55936942 -0.15599185 -3840.02855642 1913.91602298 2.00637254 120.999977550435 120.999977550435 241.999955100870 -124.382145513796 -10.910629256515 -135.292774770311 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4051 -681.3714 -681.3689 -531.1020 -530.6191 -530.5506 -530.4885 -530.4461 -530.3607 -530.3369 -530.3295 -530.3228 -530.2791 -530.2345 -530.2122 -530.2035 -530.1797 -530.1796 -530.1739 -530.1109 -529.9755 -529.8355 -529.7934 -529.7650 -191.6840 -35.3064 -34.0210 -33.9593 -31.6073 -30.8213 -30.6595 -30.6242 -30.5267 -30.4719 -30.4082 -30.3541 -30.2793 -30.1959 -30.1680 -30.1243 -30.0208 -29.9325 -29.8732 -29.8093 -29.7284 -29.7176 -29.6696 -29.3715 -29.2985 -17.0466 -17.0208 -16.8173 -16.4285 -16.4183 -16.3481 -16.2189 -16.2019 -16.1712 -16.1522 -16.1158 -16.0872 -16.0655 -16.0114 -15.9931 -15.9323 -15.9280 -15.8973 -15.8374 -15.7603 -15.7164 -15.6382 -15.5276 -14.9136 -14.7757 -13.8608 -13.4758 -13.3610 -13.3076 -13.2603 -13.1988 -12.9730 -12.8350 -12.7387 -12.6562 -12.6171 -12.5487 -12.5075 -12.4257 -12.2890 -12.2311 -12.1987 -12.0163 -11.9118 -11.8709 -11.7773 -11.7659 -11.6096 -11.5219 -11.4041 -11.2704 -10.8206 -10.4507 -10.3915 -10.3418 -10.3056 -10.2700 -10.2638 -10.2254 -10.1884 -10.1627 -10.1501 -10.1212 -10.0648 -10.0364 -10.0199 -10.0158 -9.9746 -9.8856 -9.8172 -9.7100 -9.6963 2.0054 3.0152 3.1152 3.3500 4.0703 4.2758 4.3483 4.6264 4.8820 5.1228 5.1835 5.4938 5.5484 5.9103 6.0719 6.4009 6.6375 6.9347 7.1897 7.5204 7.6793 7.8703 7.9625 8.1452 8.2109 8.3612 8.7029 8.8215 8.8713 8.9477 9.0427 9.2043 9.3179 9.4748 9.5359 9.6147 9.6539 9.7307 9.8217 9.9354 10.0070 10.1203 10.2597 10.4884 10.8100 11.2118 13.1714 13.8501 14.4404 15.3325 20.4406 20.9234 21.7033 22.2729 22.4091 22.5624 22.6964 22.8745 23.1552 23.3005 23.4093 23.5707 23.5724 23.8241 23.9151 23.9818 24.0150 24.3043 24.3501 24.4717 24.6487 24.7542 24.7768 25.0583 25.1648 25.1997 25.5281 25.5620 25.7963 25.8748 25.9146 26.0535 26.2643 26.4233 26.4974 26.7129 26.9109 26.9448 27.1778 27.2973 27.4349 27.4640 27.5847 27.6844 27.9344 28.0078 28.1401 28.3789 28.5123 28.6887 28.7800 29.1352 29.1936 29.2581 29.5487 29.6976 29.7710 30.0953 30.2801 30.3219 30.4715 30.6477 30.7463 31.0004 31.1835 31.2887 31.4693 31.5439 31.5921 31.6736 31.7252 31.9898 32.2516 32.2627 32.2947 32.4279 32.5751 32.7219 32.8364 32.9245 32.9959 33.1728 33.2814 33.3757 33.4863 33.5455 33.6829 33.7667 33.8605 34.0790 34.2622 34.4558 34.5427 34.7219 35.1196 35.3627 35.5822 35.7083 35.9386 36.2028 36.5944 36.7707 36.8945 37.0630 37.4024 37.6083 37.6707 37.8229 38.3623 38.5332 39.4396 39.4853 39.7341 40.2709 40.4374 40.6560 40.9116 41.6142 42.1416 42.2360 42.7826 43.8548 45.1614 46.4845 46.7361 47.0161 47.1025 47.3130 47.4750 47.6925 47.7628 47.8896 47.9958 48.0175 48.0512 48.0902 48.1373 48.1570 48.1863 48.2081 48.2198 48.2395 48.2795 48.3103 48.3250 48.3714 48.3823 48.3909 48.4218 48.4523 48.4734 48.4923 48.5187 48.5301 48.5708 48.5933 48.6513 48.6674 48.6814 48.6857 48.7144 48.7230 48.7863 48.8023 48.8390 48.8630 48.9525 49.0297 49.1239 49.1494 49.1790 49.2842 49.3221 49.4483 49.5032 49.5426 49.7215 49.9310 50.1154 50.1963 50.3163 50.3368 50.4757 50.5516 50.8643 51.0273 51.1979 51.7327 52.0645 52.2407 52.5184 52.6952 52.7866 53.1676 53.3267 53.4568 53.6213 53.7066 54.0291 54.1036 54.2170 54.2555 54.5381 54.5531 55.1272 55.4731 55.7325 55.8390 55.9610 56.3550 57.0709 58.0053 64.0993 64.9403 66.5788 66.8417 67.4638 68.0628 68.2540 68.5636 68.5895 68.7431 69.0735 69.1816 69.2652 69.4436 69.6536 69.6648 69.9236 70.2734 70.4475 70.9625 71.4321 71.6342 72.2352 72.5544 72.6382 73.1491 73.9373 74.1396 74.1927 74.2954 74.4466 74.5639 74.7232 74.8777 74.9347 75.0433 75.1611 75.3017 75.3878 75.4865 75.7599 75.9178 76.1677 76.2871 76.7987 78.7203 79.8101 85.7533 87.3266 89.2645 89.4229 271.2099 686.7548 688.3110 688.6847 689.5139 690.4329 690.7606 692.0422 692.9653 693.5196 694.0223 694.2620 695.1333 695.2499 695.4202 696.0405 696.4241 696.7889 696.9969 697.1805 698.3153 698.8653 890.8264 891.2220 898.9100 -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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 0.677229 -0.424956 -0.411765 -0.421622 -0.795389 0.490260 0.495171 0.455606 0.475583 0.466697 -0.923269 0.502563 -0.936854 0.466365 0.503885 0.467629 -0.891453 0.478036 -0.935864 0.462500 -0.932131 0.473965 -0.902723 0.473299 0.471716 -0.899438 0.469664 0.469857 -0.938777 0.470965 0.474707 -0.893508 0.474633 0.470803 -0.871038 0.459669 0.470644 -0.921017 0.454808 0.465739 -0.908142 0.462657 0.460329 -0.909180 0.465557 0.472367 -0.913837 0.478797 0.459396 -0.909647 0.462818 0.467751 -0.947463 0.451554 0.447987 -0.922139 0.472072 0.474923 -0.946323 0.446080 0.459397 -0.947200 0.465132 0.473752 -0.898254 0.476219 0.463205 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 4.3228 9.4250 9.4118 9.4216 8.7954 0.5097 0.5048 0.5444 0.5244 0.5333 8.9233 0.4974 8.9369 0.5336 0.4961 0.5324 8.8915 0.5220 8.9359 0.5375 8.9321 0.5260 8.9027 0.5267 0.5283 8.8994 0.5303 0.5301 8.9388 0.5290 0.5253 8.8935 0.5254 0.5292 8.8710 0.5403 0.5294 8.9210 0.5452 0.5343 8.9081 0.5373 0.5397 8.9092 0.5344 0.5276 8.9138 0.5212 0.5406 8.9096 0.5372 0.5322 8.9475 0.5484 0.5520 8.9221 0.5279 0.5251 8.9463 0.5539 0.5406 8.9472 0.5349 0.5262 8.8983 0.5238 0.5368 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6772 -0.4250 -0.4118 -0.4216 -0.7954 0.4903 0.4952 0.4556 0.4756 0.4667 -0.9233 0.5026 -0.9369 0.4664 0.5039 0.4676 -0.8915 0.4780 -0.9359 0.4625 -0.9321 0.4740 -0.9027 0.4733 0.4717 -0.8994 0.4697 0.4699 -0.9388 0.4710 0.4747 -0.8935 0.4746 0.4708 -0.8710 0.4597 0.4706 -0.9210 0.4548 0.4657 -0.9081 0.4627 0.4603 -0.9092 0.4656 0.4724 -0.9138 0.4788 0.4594 -0.9096 0.4628 0.4678 -0.9475 0.4516 0.4480 -0.9221 0.4721 0.4749 -0.9463 0.4461 0.4594 -0.9472 0.4651 0.4738 -0.8983 0.4762 0.4632 3.6945 0.9767 0.9888 0.9786 1.8621 0.7750 0.7849 0.8172 0.7587 0.8055 1.6471 0.7709 1.6281 0.8036 0.7726 0.8067 1.7105 0.7938 1.6037 0.7985 1.6560 0.7946 1.6870 0.8007 0.7634 1.6917 0.7638 0.8067 1.6597 0.8055 0.7972 1.6993 0.7605 0.8024 1.6839 0.7913 0.7682 1.6277 0.7943 0.8075 1.6436 0.7918 0.8057 1.6441 0.7688 0.7978 1.6502 0.7954 0.7868 1.6416 0.7740 0.8022 1.5955 0.8193 0.8284 1.6769 0.8025 0.7898 1.6006 0.8293 0.8111 1.6189 0.8114 0.8001 1.6960 0.7979 0.7865 3.6945 0.9767 0.9888 0.9786 1.8621 0.7750 0.7849 0.8172 0.7587 0.8055 1.6471 0.7709 1.6281 0.8036 0.7726 0.8067 1.7105 0.7938 1.6037 0.7985 1.6560 0.7946 1.6870 0.8007 0.7634 1.6917 0.7638 0.8067 1.6597 0.8055 0.7972 1.6993 0.7605 0.8024 1.6839 0.7913 0.7682 1.6277 0.7943 0.8075 1.6436 0.7918 0.8057 1.6441 0.7688 0.7978 1.6502 0.7954 0.7868 1.6416 0.7740 0.8022 1.5955 0.8193 0.8284 1.6769 0.8025 0.7898 1.6006 0.8293 0.8111 1.6189 0.8114 0.8001 1.6960 0.7979 0.7865 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8572 0.9080 0.8818 0.9276 0.6177 0.1242 0.1458 0.5538 0.2285 0.6814 0.1341 0.7572 0.6826 0.1187 0.4984 0.5305 0.2706 0.6789 0.2400 0.6587 0.1243 0.1479 0.6297 0.1323 0.1505 0.1609 0.7194 0.1505 0.6554 0.1057 0.6232 0.7600 0.1481 0.1744 0.7623 0.6092 0.1429 0.1930 0.6322 0.6450 0.1635 0.1686 0.1458 0.7581 0.6348 0.1648 0.7432 0.7567 0.7502 0.6647 0.7347 0.7012 0.7667 0.6670 0.1659 0.1262 0.6291 0.7530 0.7662 0.6694 0.6892 0.6723 0.1462 0.1263 0.6488 0.6811 0.1327 0.1499 0.6815 0.6777 0.6448 0.6484 0.6437 0.7363 0 1 0 2 0 3 0 4 4 5 4 21 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 43 62 45 64 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035071901 -1925.910979685700 1.33129 0.33813 1.66942 2.48844 -4.21798 -1.72953 -22.90524 21.63093 -1.27431 2.72068 6.91542 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 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 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.044,-.2896,2.1237;-.8648,-1.4458,2.0191;-.7863,.7153,2.7661;1.0432,-.6415,2.9562;.3865,.1888,.8363;1.0802,-.3895,.4419;2.6618,.0063,-2.9686;-3.8513,.0984,1.5862;-.2787,-4.8165,-1.1916;1.1092,3.2988,.812;2.7081,1.0192,-3.1006;1.7133,1.3399,-3.2627;3.6451,2.0757,-1.0143;4.0899,1.3729,-.4996;3.0686,1.4473,-2.2293;2.9283,2.3743,-.41;-.3268,-4.0626,-.5938;-1.1831,-4.1588,-.1104;-3.77,-.8731,1.6624;-2.8414,-1.0318,1.8684;1.7956,2.6135,.9176;1.3014,1.7699,.8811;-.4805,4.1408,.43;-1.1385,3.9522,1.1462;-.6527,5.037,.1253;-4.0511,1.8488,1.1698;-4.9652,2.1303,1.2795;-3.9131,1.7547,.1885;2.3647,-1.4087,-.1049;2.2389,-2.2562,.3841;3.1813,-.9834,.2383;4.4753,.0659,.7248;5.3598,-.2718,.8975;4.1707,.4923,1.5606;-2.6964,-4.1099,.6759;-3.1874,-3.5026,.1102;-2.5066,-3.5907,1.4646;-2.1769,3.4231,2.3552;-1.6351,2.7405,2.766;-2.8877,2.9141,1.9067;3.3917,1.3111,2.877;2.736,.649,3.1269;2.8785,1.9461,2.3481;-.7058,-.6821,-4.2615;.0017,-1.1474,-4.7185;-.7577,-1.1063,-3.3803;2.4948,-1.504,-2.7415;2.4557,-1.5486,-1.751;1.5938,-1.6915,-3.0278;1.7738,-3.7311,1.1372;1.3788,-3.4566,1.9708;1.0096,-3.9314,.5567;-3.6653,-1.3512,-1.0756;-2.7201,-1.5026,-1.2659;-3.7095,-1.2306,-.1045;-.8622,1.9332,-1.1197;-.752,2.7905,-.6505;-.4947,1.272,-.5062;-3.5609,1.4336,-1.4004;-3.6379,.4579,-1.3916;-2.5973,1.6037,-1.3615;.3604,1.6907,-3.5128;-.0504,.854,-3.8419;-.0607,1.8405,-2.6332;-.9516,-1.6751,-1.7121;-.6671,-2.5618,-1.3937;-.5273,-1.0493,-1.1146; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3413.3347355646 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.993e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.138 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.044,-.2896,2.1237;-.8648,-1.4458,2.0191;-.7863,.7153,2.7661;1.0432,-.6415,2.9562;.3865,.1888,.8363;1.0802,-.3895,.4419;2.6618,.0063,-2.9686;-3.8513,.0984,1.5862;-.2787,-4.8165,-1.1916;1.1092,3.2988,.812;2.7081,1.0192,-3.1006;1.7133,1.3399,-3.2627;3.6451,2.0757,-1.0143;4.0899,1.3729,-.4996;3.0686,1.4473,-2.2293;2.9283,2.3743,-.41;-.3268,-4.0626,-.5938;-1.1831,-4.1588,-.1104;-3.77,-.8731,1.6624;-2.8414,-1.0318,1.8684;1.7956,2.6135,.9176;1.3014,1.7699,.8811;-.4805,4.1408,.43;-1.1385,3.9522,1.1462;-.6527,5.037,.1253;-4.0511,1.8488,1.1698;-4.9652,2.1303,1.2795;-3.9131,1.7547,.1885;2.3647,-1.4087,-.1049;2.2389,-2.2562,.3841;3.1813,-.9834,.2383;4.4753,.0659,.7248;5.3598,-.2718,.8975;4.1707,.4923,1.5606;-2.6964,-4.1099,.6759;-3.1874,-3.5026,.1102;-2.5066,-3.5907,1.4646;-2.1769,3.4231,2.3552;-1.6351,2.7405,2.766;-2.8877,2.9141,1.9067;3.3917,1.3111,2.877;2.736,.649,3.1269;2.8785,1.9461,2.3481;-.7058,-.6821,-4.2615;.0017,-1.1474,-4.7185;-.7577,-1.1063,-3.3803;2.4948,-1.504,-2.7415;2.4557,-1.5486,-1.751;1.5938,-1.6915,-3.0278;1.7738,-3.7311,1.1372;1.3788,-3.4566,1.9708;1.0096,-3.9314,.5567;-3.6653,-1.3512,-1.0756;-2.7201,-1.5026,-1.2659;-3.7095,-1.2306,-.1045;-.8622,1.9332,-1.1197;-.752,2.7905,-.6505;-.4947,1.272,-.5062;-3.5609,1.4336,-1.4004;-3.6379,.4579,-1.3916;-2.5973,1.6037,-1.3615;.3604,1.6907,-3.5128;-.0504,.854,-3.8419;-.0607,1.8405,-2.6332;-.9516,-1.6751,-1.7121;-.6671,-2.5618,-1.3937;-.5273,-1.0493,-1.1146; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4700 GEPOL Volume 2723.4321 GEPOL Surface-area 1997.5660 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11256672 3413.33473556 -5339.44730229 -9471.00856958 4131.56126729 -0.15599213 -3840.03086354 1913.91829682 2.00637136 120.999977552466 120.999977552466 241.999955104932 -124.382206522107 -10.910631324491 -135.292837846599 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4058 -681.3736 -681.3696 -531.1027 -530.6213 -530.5519 -530.4920 -530.4461 -530.3627 -530.3366 -530.3287 -530.3231 -530.2799 -530.2358 -530.2123 -530.2049 -530.1802 -530.1790 -530.1739 -530.1110 -529.9766 -529.8376 -529.7925 -529.7648 -191.6849 -35.3069 -34.0215 -33.9599 -31.6075 -30.8221 -30.6596 -30.6244 -30.5274 -30.4723 -30.4084 -30.3544 -30.2797 -30.1962 -30.1683 -30.1244 -30.0212 -29.9328 -29.8734 -29.8095 -29.7286 -29.7178 -29.6698 -29.3717 -29.2985 -17.0470 -17.0210 -16.8175 -16.4291 -16.4185 -16.3483 -16.2194 -16.2024 -16.1718 -16.1524 -16.1159 -16.0875 -16.0656 -16.0115 -15.9933 -15.9324 -15.9281 -15.8976 -15.8375 -15.7606 -15.7166 -15.6383 -15.5279 -14.9139 -14.7761 -13.8609 -13.4762 -13.3613 -13.3080 -13.2607 -13.1989 -12.9733 -12.8356 -12.7391 -12.6566 -12.6173 -12.5491 -12.5077 -12.4259 -12.2893 -12.2313 -12.1990 -12.0165 -11.9121 -11.8712 -11.7777 -11.7662 -11.6100 -11.5222 -11.4043 -11.2708 -10.8208 -10.4515 -10.3918 -10.3426 -10.3059 -10.2702 -10.2640 -10.2263 -10.1884 -10.1629 -10.1501 -10.1214 -10.0648 -10.0364 -10.0201 -10.0159 -9.9749 -9.8857 -9.8175 -9.7101 -9.6964 2.0051 3.0150 3.1150 3.3499 4.0701 4.2757 4.3481 4.6262 4.8818 5.1227 5.1834 5.4937 5.5483 5.9101 6.0718 6.4007 6.6372 6.9345 7.1895 7.5203 7.6791 7.8701 7.9624 8.1451 8.2108 8.3610 8.7028 8.8213 8.8711 8.9475 9.0425 9.2041 9.3177 9.4745 9.5357 9.6145 9.6537 9.7305 9.8215 9.9353 10.0068 10.1201 10.2596 10.4881 10.8099 11.2116 13.1710 13.8498 14.4401 15.3320 20.4405 20.9233 21.7031 22.2728 22.4089 22.5623 22.6963 22.8744 23.1551 23.3004 23.4092 23.5706 23.5723 23.8239 23.9150 23.9816 24.0149 24.3041 24.3498 24.4716 24.6485 24.7540 24.7765 25.0581 25.1647 25.1994 25.5279 25.5618 25.7961 25.8746 25.9145 26.0533 26.2641 26.4232 26.4972 26.7128 26.9108 26.9448 27.1776 27.2972 27.4347 27.4639 27.5846 27.6842 27.9342 28.0076 28.1400 28.3788 28.5123 28.6885 28.7798 29.1349 29.1934 29.2578 29.5485 29.6974 29.7709 30.0951 30.2800 30.3216 30.4713 30.6474 30.7461 31.0002 31.1832 31.2885 31.4691 31.5437 31.5918 31.6734 31.7250 31.9897 32.2514 32.2625 32.2945 32.4277 32.5749 32.7217 32.8363 32.9241 32.9957 33.1726 33.2813 33.3755 33.4861 33.5453 33.6826 33.7665 33.8603 34.0788 34.2620 34.4557 34.5424 34.7216 35.1194 35.3625 35.5820 35.7080 35.9383 36.2026 36.5943 36.7705 36.8942 37.0626 37.4023 37.6081 37.6704 37.8228 38.3621 38.5331 39.4394 39.4849 39.7339 40.2707 40.4372 40.6558 40.9114 41.6140 42.1414 42.2359 42.7825 43.8546 45.1612 46.4842 46.7359 47.0159 47.1023 47.3127 47.4747 47.6920 47.7623 47.8894 47.9956 48.0173 48.0509 48.0899 48.1371 48.1567 48.1857 48.2079 48.2196 48.2394 48.2792 48.3100 48.3248 48.3710 48.3821 48.3907 48.4217 48.4519 48.4732 48.4922 48.5185 48.5299 48.5706 48.5931 48.6511 48.6672 48.6813 48.6856 48.7142 48.7229 48.7861 48.8022 48.8388 48.8628 48.9523 49.0293 49.1236 49.1493 49.1788 49.2840 49.3219 49.4481 49.5030 49.5423 49.7213 49.9308 50.1152 50.1961 50.3162 50.3366 50.4755 50.5514 50.8640 51.0271 51.1978 51.7324 52.0642 52.2404 52.5182 52.6950 52.7863 53.1673 53.3264 53.4565 53.6212 53.7063 54.0289 54.1035 54.2168 54.2552 54.5380 54.5530 55.1270 55.4729 55.7323 55.8388 55.9608 56.3547 57.0708 58.0051 64.0990 64.9396 66.5785 66.8414 67.4634 68.0623 68.2539 68.5634 68.5894 68.7428 69.0733 69.1812 69.2649 69.4434 69.6535 69.6648 69.9235 70.2732 70.4473 70.9624 71.4319 71.6340 72.2349 72.5540 72.6376 73.1489 73.9371 74.1394 74.1926 74.2953 74.4464 74.5637 74.7230 74.8775 74.9344 75.0430 75.1609 75.3013 75.3875 75.4863 75.7599 75.9175 76.1674 76.2868 76.7985 78.7201 79.8099 85.7531 87.3262 89.2641 89.4224 271.2092 686.7535 688.3106 688.6843 689.5133 690.4322 690.7597 692.0414 692.9649 693.5192 694.0218 694.2609 695.1332 695.2490 695.4198 696.0404 696.4230 696.7885 696.9963 697.1801 698.3147 698.8647 890.8256 891.2209 898.9090 -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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 0.677230 -0.424954 -0.411755 -0.421652 -0.795370 0.490257 0.495183 0.455607 0.475593 0.466697 -0.923273 0.502564 -0.936877 0.466368 0.503885 0.467638 -0.891465 0.478042 -0.935885 0.462510 -0.932140 0.473974 -0.902726 0.473299 0.471719 -0.899427 0.469663 0.469858 -0.938798 0.470972 0.474711 -0.893506 0.474629 0.470807 -0.871065 0.459680 0.470656 -0.921016 0.454809 0.465740 -0.908158 0.462670 0.460330 -0.909168 0.465554 0.472371 -0.913862 0.478806 0.459408 -0.909634 0.462809 0.467758 -0.947433 0.451557 0.447973 -0.922112 0.472072 0.474919 -0.946358 0.446084 0.459407 -0.947211 0.465134 0.473756 -0.898306 0.476240 0.463213 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 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 O H H O H H 4.3228 9.4250 9.4118 9.4217 8.7954 0.5097 0.5048 0.5444 0.5244 0.5333 8.9233 0.4974 8.9369 0.5336 0.4961 0.5324 8.8915 0.5220 8.9359 0.5375 8.9321 0.5260 8.9027 0.5267 0.5283 8.8994 0.5303 0.5301 8.9388 0.5290 0.5253 8.8935 0.5254 0.5292 8.8711 0.5403 0.5293 8.9210 0.5452 0.5343 8.9082 0.5373 0.5397 8.9092 0.5344 0.5276 8.9139 0.5212 0.5406 8.9096 0.5372 0.5322 8.9474 0.5484 0.5520 8.9221 0.5279 0.5251 8.9464 0.5539 0.5406 8.9472 0.5349 0.5262 8.8983 0.5238 0.5368 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6772 -0.4250 -0.4118 -0.4217 -0.7954 0.4903 0.4952 0.4556 0.4756 0.4667 -0.9233 0.5026 -0.9369 0.4664 0.5039 0.4676 -0.8915 0.4780 -0.9359 0.4625 -0.9321 0.4740 -0.9027 0.4733 0.4717 -0.8994 0.4697 0.4699 -0.9388 0.4710 0.4747 -0.8935 0.4746 0.4708 -0.8711 0.4597 0.4707 -0.9210 0.4548 0.4657 -0.9082 0.4627 0.4603 -0.9092 0.4656 0.4724 -0.9139 0.4788 0.4594 -0.9096 0.4628 0.4678 -0.9474 0.4516 0.4480 -0.9221 0.4721 0.4749 -0.9464 0.4461 0.4594 -0.9472 0.4651 0.4738 -0.8983 0.4762 0.4632 3.6945 0.9767 0.9888 0.9786 1.8621 0.7750 0.7849 0.8172 0.7587 0.8055 1.6471 0.7709 1.6281 0.8036 0.7726 0.8067 1.7105 0.7938 1.6037 0.7985 1.6560 0.7946 1.6870 0.8007 0.7634 1.6917 0.7638 0.8067 1.6597 0.8055 0.7972 1.6993 0.7605 0.8024 1.6838 0.7913 0.7682 1.6277 0.7943 0.8075 1.6436 0.7918 0.8057 1.6441 0.7688 0.7978 1.6502 0.7954 0.7868 1.6416 0.7740 0.8022 1.5955 0.8193 0.8284 1.6769 0.8025 0.7898 1.6005 0.8293 0.8111 1.6189 0.8114 0.8001 1.6960 0.7979 0.7864 3.6945 0.9767 0.9888 0.9786 1.8621 0.7750 0.7849 0.8172 0.7587 0.8055 1.6471 0.7709 1.6281 0.8036 0.7726 0.8067 1.7105 0.7938 1.6037 0.7985 1.6560 0.7946 1.6870 0.8007 0.7634 1.6917 0.7638 0.8067 1.6597 0.8055 0.7972 1.6993 0.7605 0.8024 1.6838 0.7913 0.7682 1.6277 0.7943 0.8075 1.6436 0.7918 0.8057 1.6441 0.7688 0.7978 1.6502 0.7954 0.7868 1.6416 0.7740 0.8022 1.5955 0.8193 0.8284 1.6769 0.8025 0.7898 1.6005 0.8293 0.8111 1.6189 0.8114 0.8001 1.6960 0.7979 0.7864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8572 0.9081 0.8818 0.9276 0.6177 0.1242 0.1458 0.5538 0.2285 0.6814 0.1341 0.7572 0.6826 0.1187 0.4984 0.5305 0.2706 0.6789 0.2400 0.6587 0.1243 0.1479 0.6297 0.1323 0.1505 0.1609 0.7193 0.1505 0.6554 0.1057 0.6232 0.7600 0.1481 0.1744 0.7623 0.6093 0.1429 0.1930 0.6322 0.6450 0.1635 0.1687 0.1458 0.7581 0.6348 0.1648 0.7432 0.7567 0.7502 0.6646 0.7347 0.7012 0.7667 0.6670 0.1659 0.1262 0.6291 0.7530 0.7662 0.6694 0.6892 0.6723 0.1462 0.1263 0.6488 0.6811 0.1328 0.1499 0.6815 0.6777 0.6448 0.6484 0.6437 0.7363 0 1 0 2 0 3 0 4 4 5 4 21 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 43 62 45 64 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035071901 -1925.911012960010 1.33129 0.33807 1.66936 2.48844 -4.21802 -1.72957 -22.90524 21.63084 -1.27440 2.72072 6.91551