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 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 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:.4054,.8833,-1.5159;1.6783,.7563,-2.1243;.1503,2.2429,-1.2877;-.5479,.3942,-2.4551;.3334,.1826,-.2622;-3.1754,2.1008,-.8067;3.905,-1.8183,-.6386;-1.7212,-2.4446,-1.5321;-1.7134,-1.5798,-1.9546;.0612,3.0462,2.2489;-.6053,2.3441,2.1797;-.8047,-2.5522,-1.2077;.0528,3.4496,1.3746;-2.9083,2.6712,-.0486;-2.0785,3.0671,-.3339;3.2298,-2.1533,-1.2711;2.9871,-1.3757,-1.7845;.6871,-.5993,3.6454;1.1955,-.049,3.015;-.1514,-.1347,3.7325;-4.9356,-.9349,-.738;-4.9616,-1.6645,-1.3651;-4.2757,-1.2195,-.0716;5.1085,-1.0867,.3825;5.896,-1.1088,-.1697;4.7817,-.1614,.304;-1.7132,.7601,1.5149;-2.2276,1.4235,1.0022;-.9688,.5411,.9177;.7202,-2.4836,-.3292;1.68,-2.4689,-.5453;.5935,-2.6529,.6309;-2.8657,-1.7371,.9141;-2.4965,-.8633,1.1508;-2.4062,-1.9885,.0853;1.9319,1.0305,1.7712;1.4019,.6715,1.0229;1.4389,1.8426,2.0078;-.1087,-2.798,2.2329;-1.0169,-2.5795,1.9888;.1993,-2.0158,2.7422;4.0603,1.4063,.074;3.594,1.2794,-.7591;3.3471,1.36,.7449;-3.5652,1.0074,-2.0799;-4.0366,.2805,-1.6149;.4547,-.7942,-.3305;-2.6905,.6567,-2.2793; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2074.5524483562 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 1.899e-02 Time for diagonalization 0.026 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 0.053 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:.4054,.8833,-1.5159;1.6783,.7563,-2.1243;.1503,2.2429,-1.2877;-.5479,.3942,-2.4551;.3334,.1826,-.2622;-3.1754,2.1008,-.8067;3.905,-1.8183,-.6386;-1.7212,-2.4446,-1.5321;-1.7134,-1.5798,-1.9546;.0612,3.0462,2.2489;-.6053,2.3441,2.1797;-.8047,-2.5522,-1.2077;.0528,3.4496,1.3746;-2.9083,2.6712,-.0486;-2.0785,3.0671,-.3339;3.2298,-2.1533,-1.2711;2.9871,-1.3757,-1.7845;.6871,-.5993,3.6454;1.1955,-.049,3.015;-.1514,-.1347,3.7325;-4.9356,-.9349,-.738;-4.9616,-1.6645,-1.3651;-4.2757,-1.2195,-.0716;5.1085,-1.0867,.3825;5.896,-1.1088,-.1697;4.7817,-.1614,.304;-1.7132,.7601,1.5149;-2.2276,1.4235,1.0022;-.9688,.5411,.9177;.7202,-2.4836,-.3292;1.68,-2.4689,-.5453;.5935,-2.6529,.6309;-2.8657,-1.7371,.9141;-2.4965,-.8633,1.1508;-2.4062,-1.9885,.0853;1.9319,1.0305,1.7712;1.4019,.6715,1.0229;1.4389,1.8426,2.0078;-.1087,-2.798,2.2329;-1.0169,-2.5795,1.9888;.1993,-2.0158,2.7422;4.0603,1.4063,.074;3.594,1.2794,-.7591;3.3471,1.36,.7449;-3.5652,1.0074,-2.0799;-4.0366,.2805,-1.6149;.4547,-.7942,-.3305;-2.6905,.6567,-2.2793; 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 3447 GEPOL Volume 2065.8219 GEPOL Surface-area 1526.3307 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1467.89308771 2074.55244836 -3542.44553607 -6188.47179492 2646.02625885 -0.15422224 -2926.65233510 1458.75924739 2.00626138 91.000168604246 91.000168604246 182.000337208492 -94.280500812527 -8.209730216962 -102.490231029489 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3623 -681.2659 -681.2442 -530.2604 -530.1535 -530.0978 -530.0888 -530.0819 -530.0181 -530.0180 -529.9949 -529.9751 -529.9670 -529.9556 -529.9410 -529.9146 -529.9098 -529.6852 -191.6118 -35.1886 -33.9208 -33.8552 -30.5128 -30.3554 -30.3165 -30.2479 -30.1684 -30.0857 -30.0189 -29.9219 -29.8641 -29.8228 -29.6213 -29.5742 -29.5457 -29.3950 -29.1662 -16.9736 -16.2846 -16.0080 -15.9716 -15.8807 -15.8470 -15.8202 -15.8095 -15.8038 -15.7618 -15.7326 -15.7182 -15.6725 -15.6098 -15.5763 -15.4676 -14.8228 -14.6633 -13.4442 -13.0034 -12.8129 -12.7665 -12.7413 -12.5803 -12.5511 -12.5419 -12.3983 -12.3823 -12.3131 -12.2480 -12.1533 -12.0803 -12.0209 -11.9137 -11.6378 -11.5794 -11.4304 -11.1941 -10.6740 -10.1171 -10.0361 -10.0123 -9.9895 -9.9764 -9.9483 -9.9223 -9.9094 -9.8855 -9.8561 -9.8134 -9.7940 -9.7758 -9.7566 -9.5973 2.2821 3.2597 3.3788 3.8000 4.6962 4.8265 4.9624 5.3036 5.4768 5.7965 6.0036 6.5795 6.9777 7.1894 7.6268 7.7614 7.9415 8.2097 8.4357 8.6477 8.7742 8.8205 8.9194 9.1958 9.2785 9.4202 9.5352 9.7689 9.8718 9.9577 10.0575 10.2101 11.5542 13.2959 13.8042 14.2972 15.3309 21.9801 22.2156 22.5873 22.8196 22.9084 23.0784 23.2046 23.4604 23.5967 23.8497 24.2337 24.2787 24.4767 24.7411 24.8705 25.3516 25.4689 25.4909 25.5881 25.8788 26.0763 26.0877 26.4731 26.6244 26.6954 27.1514 27.1968 27.2996 27.5000 27.5545 27.6909 27.9221 27.9716 28.0486 28.2104 28.5280 28.7224 28.7372 28.9085 29.1014 29.7034 29.7774 30.0216 30.2388 30.5217 30.5505 30.6700 30.8731 31.1732 31.3879 31.5039 31.7110 31.9057 32.1104 32.2161 32.2629 32.4668 32.6094 32.7191 32.8217 33.0411 33.1415 33.2946 33.5808 34.0137 34.1125 34.4922 34.6244 34.9800 35.4525 35.8690 36.1851 36.4269 36.6056 36.7971 37.1555 37.3752 37.6637 37.9103 39.0149 39.1048 39.4631 39.7417 40.1051 40.6949 41.2432 41.4584 41.7171 41.8732 43.0461 43.5781 45.3634 46.7233 46.9119 47.2746 47.5651 47.9365 48.0315 48.0722 48.0999 48.2172 48.2514 48.3185 48.3765 48.3973 48.4536 48.4940 48.5403 48.5912 48.6283 48.6792 48.6851 48.7240 48.7711 48.8130 48.8451 48.8685 48.8996 48.9261 48.9535 49.0148 49.0426 49.0696 49.1047 49.2078 49.2409 49.3288 49.3577 49.4711 49.5175 49.5964 49.6355 49.6647 49.7648 49.8512 50.1042 50.4038 50.7692 50.8613 51.3907 51.8185 51.9816 52.2284 52.5856 52.8245 53.3173 53.7205 53.9144 54.1245 54.1822 54.5704 54.6540 55.1434 55.4972 55.8495 56.2211 57.5620 57.6488 63.9782 66.2732 66.7326 67.3727 67.5765 67.7229 67.9098 68.3323 68.3612 68.6514 69.0674 69.3073 69.3725 69.8770 70.3354 70.7213 71.2339 72.2854 72.3297 73.1945 73.8752 73.9302 74.1025 74.4937 74.5571 74.7091 74.8545 74.9957 75.2718 75.4313 75.5711 75.6464 75.9052 77.5789 85.5151 87.6161 89.3181 89.3762 271.0459 687.7209 688.2850 688.9369 690.4118 690.8119 692.5847 692.9848 693.8340 695.1161 695.4561 695.9707 696.1715 696.5183 696.8014 698.1608 890.7889 891.2263 899.1081 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.684983 -0.422204 -0.412215 -0.425543 -0.803856 0.459164 0.457490 -0.919391 0.452588 -0.893856 0.448923 0.466164 0.461166 -0.920845 0.452763 -0.920374 0.451462 -0.909820 0.460341 0.455096 -0.908131 0.459037 0.454450 -0.915544 0.457963 0.458721 -0.939376 0.452838 0.467182 -0.943945 0.468158 0.464190 -0.936181 0.450285 0.447899 -0.928722 0.476846 0.456317 -0.926193 0.437963 0.456799 -0.916551 0.454817 0.463834 -0.930734 0.456912 0.482906 0.456226 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 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 4.3150 9.4222 9.4122 9.4255 8.8039 0.5408 0.5425 8.9194 0.5474 8.8939 0.5511 0.5338 0.5388 8.9208 0.5472 8.9204 0.5485 8.9098 0.5397 0.5449 8.9081 0.5410 0.5456 8.9155 0.5420 0.5413 8.9394 0.5472 0.5328 8.9439 0.5318 0.5358 8.9362 0.5497 0.5521 8.9287 0.5232 0.5437 8.9262 0.5620 0.5432 8.9166 0.5452 0.5362 8.9307 0.5431 0.5171 0.5438 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 0.6850 -0.4222 -0.4122 -0.4255 -0.8039 0.4592 0.4575 -0.9194 0.4526 -0.8939 0.4489 0.4662 0.4612 -0.9208 0.4528 -0.9204 0.4515 -0.9098 0.4603 0.4551 -0.9081 0.4590 0.4544 -0.9155 0.4580 0.4587 -0.9394 0.4528 0.4672 -0.9439 0.4682 0.4642 -0.9362 0.4503 0.4479 -0.9287 0.4768 0.4563 -0.9262 0.4380 0.4568 -0.9166 0.4548 0.4638 -0.9307 0.4569 0.4829 0.4562 3.6834 0.9750 0.9836 0.9783 1.8482 0.8172 0.8202 1.6238 0.7961 1.6464 0.8185 0.8052 0.7756 1.6204 0.7885 1.6188 0.7905 1.6345 0.8134 0.7823 1.6348 0.7740 0.8214 1.6264 0.7746 0.8166 1.6383 0.8235 0.8044 1.6407 0.8080 0.8102 1.6216 0.8242 0.8272 1.6673 0.7943 0.8150 1.6092 0.8176 0.8191 1.6291 0.7914 0.8081 1.6096 0.8199 0.7891 0.7977 3.6834 0.9750 0.9836 0.9783 1.8482 0.8172 0.8202 1.6238 0.7961 1.6464 0.8185 0.8052 0.7756 1.6204 0.7885 1.6188 0.7905 1.6345 0.8134 0.7823 1.6348 0.7740 0.8214 1.6264 0.7746 0.8166 1.6383 0.8235 0.8044 1.6407 0.8080 0.8102 1.6216 0.8242 0.8272 1.6673 0.7943 0.8150 1.6092 0.8176 0.8191 1.6291 0.7914 0.8081 1.6096 0.8199 0.7891 0.7977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8870 0.9263 0.8591 0.9087 0.1244 0.1410 0.6057 0.6535 0.1643 0.6582 0.1630 0.7557 0.6764 0.1491 0.7116 0.7687 0.1354 0.1020 0.1262 0.7667 0.1583 0.7640 0.1588 0.6724 0.7707 0.1555 0.1398 0.7740 0.6681 0.1598 0.1522 0.7757 0.6565 0.1589 0.6624 0.6633 0.1392 0.6433 0.6472 0.1675 0.1588 0.6806 0.6721 0.6399 0.6799 0.1380 0.7470 0.6647 0.7570 0.6706 0.6599 0.7393 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 34 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 18 35 20 21 20 22 20 45 22 32 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.023492687 -1467.751347444812 -3.44615 4.43723 0.99108 -9.64126 10.30776 0.66650 16.17673 -17.04545 -0.86872 1.47687 3.75391 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 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 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:.4058,.8841,-1.5158;1.6794,.7575,-2.1231;.1502,2.2435,-1.2876;-.5467,.3948,-2.4556;.3334,.1832,-.2623;-3.1773,2.1006,-.8061;3.901,-1.817,-.635;-1.7224,-2.4429,-1.5303;-1.7153,-1.5795,-1.9559;.06,3.0487,2.2487;-.6026,2.3427,2.1808;-.8049,-2.5503,-1.2087;.0502,3.4501,1.3735;-2.9085,2.6726,-.0495;-2.0774,3.065,-.3357;3.2313,-2.1538,-1.2728;2.9887,-1.376,-1.786;.6886,-.5992,3.6447;1.1956,-.0475,3.0143;-.1505,-.1358,3.733;-4.9357,-.9328,-.7373;-4.9707,-1.6639,-1.3626;-4.2759,-1.2219,-.072;5.1068,-1.0873,.3843;5.8982,-1.114,-.1627;4.7836,-.1613,.3001;-1.7125,.7627,1.5153;-2.2293,1.4198,.997;-.9723,.5346,.9161;.7206,-2.4832,-.3307;1.6802,-2.469,-.5477;.5947,-2.6537,.6294;-2.866,-1.7337,.914;-2.4916,-.8618,1.1503;-2.4044,-1.9905,.0883;1.9322,1.0316,1.7709;1.4008,.6701,1.0247;1.4362,1.8412,2.0098;-.1065,-2.798,2.2314;-1.0158,-2.5812,1.9895;.2005,-2.016,2.7415;4.0614,1.4064,.0753;3.5972,1.2803,-.7593;3.3457,1.3638,.7439;-3.5655,1.007,-2.0807;-4.0364,.2815,-1.6126;.4548,-.7938,-.3309;-2.6905,.6558,-2.2784; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2074.4793938559 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 1.900e-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 0.023 sec Total time needed 0.051 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:.4058,.8841,-1.5158;1.6794,.7575,-2.1231;.1502,2.2435,-1.2876;-.5467,.3948,-2.4556;.3334,.1832,-.2623;-3.1773,2.1006,-.8061;3.901,-1.817,-.635;-1.7224,-2.4429,-1.5303;-1.7153,-1.5795,-1.9559;.06,3.0487,2.2487;-.6026,2.3427,2.1808;-.8049,-2.5503,-1.2087;.0502,3.4501,1.3735;-2.9085,2.6726,-.0495;-2.0774,3.065,-.3357;3.2313,-2.1538,-1.2728;2.9887,-1.376,-1.786;.6886,-.5992,3.6447;1.1956,-.0475,3.0143;-.1505,-.1358,3.733;-4.9357,-.9328,-.7373;-4.9707,-1.6639,-1.3626;-4.2759,-1.2219,-.072;5.1068,-1.0873,.3843;5.8982,-1.114,-.1627;4.7836,-.1613,.3001;-1.7125,.7627,1.5153;-2.2293,1.4198,.997;-.9723,.5346,.9161;.7206,-2.4832,-.3307;1.6802,-2.469,-.5477;.5947,-2.6537,.6294;-2.866,-1.7337,.914;-2.4916,-.8618,1.1503;-2.4044,-1.9905,.0883;1.9322,1.0316,1.7709;1.4008,.6701,1.0247;1.4362,1.8412,2.0098;-.1065,-2.798,2.2314;-1.0158,-2.5812,1.9895;.2005,-2.016,2.7415;4.0614,1.4064,.0753;3.5972,1.2803,-.7593;3.3457,1.3638,.7439;-3.5655,1.007,-2.0807;-4.0364,.2815,-1.6126;.4548,-.7938,-.3309;-2.6905,.6558,-2.2784; 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 3447 GEPOL Volume 2066.0067 GEPOL Surface-area 1526.5274 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89306274 2074.47939386 -3542.37245660 -6188.32848857 2645.95603197 -0.15426866 -2926.64678349 1458.75372075 2.00626517 91.000174955129 91.000174955129 182.000349910259 -94.279883910854 -8.209690471552 -102.489574382406 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3620 -681.2643 -681.2447 -530.2579 -530.1559 -530.0980 -530.0877 -530.0811 -530.0178 -530.0160 -529.9929 -529.9726 -529.9666 -529.9552 -529.9432 -529.9172 -529.9102 -529.6850 -191.6113 -35.1878 -33.9206 -33.8541 -30.5123 -30.3531 -30.3145 -30.2464 -30.1672 -30.0837 -30.0170 -29.9216 -29.8632 -29.8228 -29.6192 -29.5735 -29.5437 -29.3945 -29.1659 -16.9730 -16.2815 -16.0066 -15.9722 -15.8797 -15.8470 -15.8187 -15.8084 -15.8026 -15.7590 -15.7307 -15.7173 -15.6719 -15.6096 -15.5738 -15.4672 -14.8223 -14.6628 -13.4434 -13.0016 -12.8132 -12.7626 -12.7435 -12.5801 -12.5501 -12.5395 -12.4011 -12.3807 -12.3111 -12.2533 -12.1480 -12.0793 -12.0191 -11.9126 -11.6377 -11.5794 -11.4305 -11.1937 -10.6734 -10.1143 -10.0374 -10.0128 -9.9880 -9.9765 -9.9520 -9.9223 -9.9104 -9.8877 -9.8534 -9.8109 -9.7918 -9.7737 -9.7551 -9.5988 2.2814 3.2599 3.3808 3.7966 4.6936 4.8236 4.9600 5.3029 5.4740 5.7982 5.9997 6.5802 6.9762 7.1930 7.6334 7.7597 7.9403 8.2079 8.4390 8.6461 8.7741 8.8212 8.9176 9.1927 9.2756 9.4210 9.5333 9.7682 9.8726 9.9594 10.0581 10.2079 11.5471 13.2964 13.8022 14.2950 15.3279 21.9848 22.2148 22.5909 22.8176 22.9104 23.0779 23.2056 23.4611 23.5974 23.8526 24.2333 24.2813 24.4771 24.7393 24.8771 25.3477 25.4657 25.4896 25.5847 25.8793 26.0778 26.0881 26.4736 26.6244 26.6938 27.1504 27.1980 27.2980 27.4997 27.5536 27.6912 27.9236 27.9682 28.0549 28.2096 28.5256 28.7230 28.7400 28.9039 29.1075 29.7048 29.7833 30.0228 30.2366 30.5165 30.5539 30.6673 30.8772 31.1747 31.3856 31.5139 31.7147 31.9044 32.1122 32.2093 32.2578 32.4725 32.6200 32.7193 32.8214 33.0471 33.1354 33.2974 33.5882 34.0091 34.1032 34.4918 34.6124 34.9796 35.4507 35.8504 36.1700 36.4378 36.6031 36.7985 37.1574 37.3716 37.6626 37.9187 39.0350 39.0988 39.4611 39.7373 40.1020 40.6848 41.2215 41.4518 41.7184 41.8707 43.0285 43.5816 45.3649 46.7212 46.9090 47.2686 47.5608 47.9365 48.0325 48.0745 48.1040 48.2205 48.2508 48.3182 48.3758 48.3989 48.4512 48.4958 48.5402 48.5906 48.6288 48.6802 48.6865 48.7261 48.7712 48.8130 48.8466 48.8714 48.8997 48.9293 48.9547 49.0109 49.0434 49.0704 49.1047 49.2117 49.2418 49.3309 49.3575 49.4652 49.5229 49.5944 49.6357 49.6596 49.7703 49.8441 50.1021 50.4128 50.7753 50.8693 51.3840 51.8157 51.9784 52.2243 52.5875 52.8222 53.3233 53.7227 53.9055 54.1289 54.1829 54.5734 54.6491 55.1390 55.4964 55.8433 56.2204 57.5492 57.6519 63.9804 66.2873 66.7355 67.3767 67.5715 67.7327 67.9130 68.3270 68.3585 68.6510 69.0633 69.3188 69.3673 69.8762 70.3324 70.7534 71.2171 72.2961 72.3269 73.1773 73.8539 73.9176 74.0992 74.5007 74.5230 74.6871 74.8835 74.9971 75.2744 75.4287 75.5447 75.6552 75.9189 77.5556 85.5294 87.6136 89.3180 89.3710 271.0503 687.7163 688.2884 688.9357 690.4060 690.8143 692.5898 692.9899 693.8283 695.1183 695.4679 695.9712 696.1722 696.5146 696.8007 698.1578 890.7864 891.2244 899.1049 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.684834 -0.422253 -0.412222 -0.425583 -0.803697 0.459093 0.457501 -0.919371 0.452606 -0.894113 0.449015 0.466210 0.461101 -0.920864 0.452727 -0.920310 0.451415 -0.909797 0.460295 0.455138 -0.908311 0.459007 0.454635 -0.915612 0.457932 0.458785 -0.939129 0.452742 0.467218 -0.943928 0.468063 0.464253 -0.936269 0.450139 0.448072 -0.928624 0.476812 0.456204 -0.926036 0.438062 0.456835 -0.916469 0.454827 0.463869 -0.930833 0.456950 0.482929 0.456154 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 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 4.3152 9.4223 9.4122 9.4256 8.8037 0.5409 0.5425 8.9194 0.5474 8.8941 0.5510 0.5338 0.5389 8.9209 0.5473 8.9203 0.5486 8.9098 0.5397 0.5449 8.9083 0.5410 0.5454 8.9156 0.5421 0.5412 8.9391 0.5473 0.5328 8.9439 0.5319 0.5357 8.9363 0.5499 0.5519 8.9286 0.5232 0.5438 8.9260 0.5619 0.5432 8.9165 0.5452 0.5361 8.9308 0.5430 0.5171 0.5438 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 0.6848 -0.4223 -0.4122 -0.4256 -0.8037 0.4591 0.4575 -0.9194 0.4526 -0.8941 0.4490 0.4662 0.4611 -0.9209 0.4527 -0.9203 0.4514 -0.9098 0.4603 0.4551 -0.9083 0.4590 0.4546 -0.9156 0.4579 0.4588 -0.9391 0.4527 0.4672 -0.9439 0.4681 0.4643 -0.9363 0.4501 0.4481 -0.9286 0.4768 0.4562 -0.9260 0.4381 0.4568 -0.9165 0.4548 0.4639 -0.9308 0.4570 0.4829 0.4562 3.6836 0.9749 0.9836 0.9782 1.8485 0.8173 0.8201 1.6238 0.7961 1.6461 0.8185 0.8051 0.7757 1.6204 0.7886 1.6190 0.7905 1.6345 0.8134 0.7822 1.6346 0.7740 0.8212 1.6262 0.7746 0.8165 1.6386 0.8235 0.8044 1.6407 0.8081 0.8101 1.6213 0.8244 0.8270 1.6674 0.7943 0.8152 1.6093 0.8173 0.8190 1.6292 0.7913 0.8081 1.6095 0.8199 0.7890 0.7978 3.6836 0.9749 0.9836 0.9782 1.8485 0.8173 0.8201 1.6238 0.7961 1.6461 0.8185 0.8051 0.7757 1.6204 0.7886 1.6190 0.7905 1.6345 0.8134 0.7822 1.6346 0.7740 0.8212 1.6262 0.7746 0.8165 1.6386 0.8235 0.8044 1.6407 0.8081 0.8101 1.6213 0.8244 0.8270 1.6674 0.7943 0.8152 1.6093 0.8173 0.8190 1.6292 0.7913 0.8081 1.6095 0.8199 0.7890 0.7978 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8871 0.9261 0.8593 0.9089 0.1246 0.1410 0.6057 0.6535 0.1643 0.6582 0.1629 0.7558 0.6764 0.1491 0.7113 0.7687 0.1355 0.1022 0.1262 0.7667 0.1583 0.7642 0.1588 0.6724 0.7707 0.1555 0.1399 0.7741 0.6676 0.1600 0.1525 0.7757 0.6564 0.1590 0.6625 0.6631 0.1394 0.6433 0.6472 0.1675 0.1587 0.6805 0.6720 0.6400 0.6799 0.1379 0.7473 0.6647 0.7570 0.6706 0.6596 0.7394 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 34 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 18 35 20 21 20 22 20 45 22 32 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.023491609 -1467.751347316379 -3.45970 4.44143 0.98172 -9.67940 10.30482 0.62543 16.17782 -17.04145 -0.86362 1.44941 3.68410 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 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 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:.406,.8841,-1.5158;1.6798,.7577,-2.1229;.1503,2.2435,-1.2874;-.5462,.395,-2.4559;.3334,.1829,-.2625;-3.1768,2.1004,-.8075;3.9034,-1.8188,-.6373;-1.7226,-2.4431,-1.5311;-1.716,-1.5792,-1.9557;.0593,3.0472,2.2487;-.6051,2.343,2.1796;-.8054,-2.55,-1.2087;.0499,3.4509,1.3745;-2.9085,2.6716,-.0502;-2.0775,3.0647,-.336;3.2308,-2.1538,-1.2729;2.9898,-1.3757,-1.7865;.6889,-.5993,3.6448;1.1958,-.0476,3.0143;-.1501,-.1358,3.7331;-4.9365,-.9328,-.7357;-4.9722,-1.6641,-1.3607;-4.2749,-1.2205,-.0714;5.1058,-1.0882,.3852;5.8979,-1.1135,-.1608;4.7824,-.162,.3033;-1.7137,.7597,1.5137;-2.2283,1.4222,1.0001;-.9697,.5394,.9165;.7205,-2.4832,-.3311;1.6801,-2.4686,-.548;.5948,-2.6534,.6291;-2.8656,-1.7354,.9135;-2.4944,-.8624,1.1508;-2.4045,-1.9883,.0865;1.9318,1.0315,1.7711;1.4019,.6715,1.0232;1.4371,1.8423,2.0086;-.1057,-2.7983,2.2313;-1.0149,-2.5813,1.9892;.2016,-2.0159,2.7406;4.0622,1.4067,.0754;3.5977,1.2804,-.7589;3.347,1.3627,.7445;-3.5664,1.0061,-2.0804;-4.0379,.2805,-1.613;.4547,-.794,-.3312;-2.6915,.6546,-2.278; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2074.4716067419 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 1.899e-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 0.038 sec Total time needed 0.065 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:.406,.8841,-1.5158;1.6798,.7577,-2.1229;.1503,2.2435,-1.2874;-.5462,.395,-2.4559;.3334,.1829,-.2625;-3.1768,2.1004,-.8075;3.9034,-1.8188,-.6373;-1.7226,-2.4431,-1.5311;-1.716,-1.5792,-1.9557;.0593,3.0472,2.2487;-.6051,2.343,2.1796;-.8054,-2.55,-1.2087;.0499,3.4509,1.3745;-2.9085,2.6716,-.0502;-2.0775,3.0647,-.336;3.2308,-2.1538,-1.2729;2.9898,-1.3757,-1.7865;.6889,-.5993,3.6448;1.1958,-.0476,3.0143;-.1501,-.1358,3.7331;-4.9365,-.9328,-.7357;-4.9722,-1.6641,-1.3607;-4.2749,-1.2205,-.0714;5.1058,-1.0882,.3852;5.8979,-1.1135,-.1608;4.7824,-.162,.3033;-1.7137,.7597,1.5137;-2.2283,1.4222,1.0001;-.9697,.5394,.9165;.7205,-2.4832,-.3311;1.6801,-2.4686,-.548;.5948,-2.6534,.6291;-2.8656,-1.7354,.9135;-2.4944,-.8624,1.1508;-2.4045,-1.9883,.0865;1.9318,1.0315,1.7711;1.4019,.6715,1.0232;1.4371,1.8423,2.0086;-.1057,-2.7983,2.2313;-1.0149,-2.5813,1.9892;.2016,-2.0159,2.7406;4.0622,1.4067,.0754;3.5977,1.2804,-.7589;3.347,1.3627,.7445;-3.5664,1.0061,-2.0804;-4.0379,.2805,-1.613;.4547,-.794,-.3312;-2.6915,.6546,-2.278; 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 3448 GEPOL Volume 2066.0087 GEPOL Surface-area 1526.4635 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.89307131 2074.47160674 -3542.36467805 -6188.32688503 2645.96220697 -0.15428970 -2926.64860680 1458.75553548 2.00626393 91.000171641256 91.000171641256 182.000343282512 -94.279993760340 -8.209701986726 -102.489695747066 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3607 -681.2644 -681.2433 -530.2610 -530.1563 -530.0968 -530.0889 -530.0819 -530.0198 -530.0175 -529.9964 -529.9744 -529.9682 -529.9546 -529.9442 -529.9168 -529.9061 -529.6861 -191.6113 -35.1872 -33.9197 -33.8537 -30.5126 -30.3532 -30.3154 -30.2466 -30.1675 -30.0840 -30.0175 -29.9215 -29.8638 -29.8232 -29.6201 -29.5732 -29.5438 -29.3943 -29.1661 -16.9725 -16.2821 -16.0069 -15.9721 -15.8798 -15.8466 -15.8193 -15.8095 -15.8032 -15.7600 -15.7315 -15.7175 -15.6715 -15.6096 -15.5756 -15.4670 -14.8218 -14.6624 -13.4434 -13.0029 -12.8131 -12.7659 -12.7422 -12.5803 -12.5511 -12.5410 -12.3988 -12.3807 -12.3120 -12.2492 -12.1492 -12.0794 -12.0196 -11.9131 -11.6371 -11.5791 -11.4306 -11.1932 -10.6738 -10.1164 -10.0364 -10.0116 -9.9887 -9.9762 -9.9505 -9.9213 -9.9099 -9.8871 -9.8556 -9.8119 -9.7933 -9.7756 -9.7561 -9.5973 2.2817 3.2589 3.3788 3.7984 4.6927 4.8243 4.9592 5.3034 5.4746 5.7980 6.0003 6.5805 6.9764 7.1911 7.6291 7.7606 7.9405 8.2085 8.4348 8.6488 8.7766 8.8201 8.9183 9.1918 9.2802 9.4205 9.5367 9.7705 9.8706 9.9584 10.0574 10.2090 11.5516 13.2955 13.8024 14.2949 15.3294 21.9814 22.2159 22.5911 22.8175 22.9118 23.0744 23.2060 23.4607 23.5976 23.8512 24.2331 24.2786 24.4793 24.7392 24.8733 25.3469 25.4668 25.4893 25.5848 25.8811 26.0762 26.0870 26.4722 26.6227 26.6943 27.1515 27.1972 27.2968 27.4988 27.5521 27.6897 27.9218 27.9687 28.0518 28.2085 28.5287 28.7244 28.7358 28.9054 29.1009 29.7033 29.7763 30.0213 30.2375 30.5184 30.5505 30.6690 30.8754 31.1730 31.3869 31.5104 31.7116 31.9039 32.1105 32.2132 32.2610 32.4667 32.6125 32.7183 32.8236 33.0455 33.1373 33.2940 33.5883 34.0100 34.1117 34.4906 34.6179 34.9768 35.4497 35.8576 36.1791 36.4305 36.6054 36.7948 37.1535 37.3724 37.6612 37.9116 39.0320 39.1031 39.4585 39.7364 40.0964 40.6866 41.2238 41.4532 41.7121 41.8695 43.0310 43.5735 45.3653 46.7214 46.9104 47.2717 47.5616 47.9379 48.0333 48.0727 48.1023 48.2193 48.2508 48.3179 48.3763 48.3985 48.4529 48.4954 48.5403 48.5905 48.6272 48.6803 48.6855 48.7248 48.7717 48.8126 48.8451 48.8695 48.9005 48.9261 48.9534 49.0138 49.0432 49.0700 49.1042 49.2091 49.2394 49.3274 49.3563 49.4690 49.5179 49.5945 49.6346 49.6639 49.7663 49.8480 50.1011 50.4125 50.7739 50.8672 51.3909 51.8166 51.9750 52.2298 52.5850 52.8258 53.3219 53.7227 53.9072 54.1243 54.1819 54.5676 54.6472 55.1415 55.4966 55.8459 56.2201 57.5577 57.6511 63.9786 66.2735 66.7349 67.3763 67.5739 67.7258 67.9162 68.3333 68.3587 68.6540 69.0677 69.3088 69.3728 69.8765 70.3317 70.7498 71.2322 72.2885 72.3326 73.1911 73.8689 73.9238 74.1018 74.4974 74.5352 74.6977 74.8599 75.0010 75.2681 75.4282 75.5611 75.6502 75.9105 77.5721 85.5183 87.6142 89.3183 89.3705 271.0461 687.7163 688.2852 688.9380 690.4080 690.8121 692.5865 692.9837 693.8310 695.1156 695.4619 695.9725 696.1772 696.5233 696.8019 698.1592 890.7892 891.2243 899.1075 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.684852 -0.422273 -0.412265 -0.425567 -0.803767 0.459089 0.457530 -0.919352 0.452626 -0.893949 0.449016 0.466212 0.461123 -0.920891 0.452733 -0.920336 0.451454 -0.909856 0.460316 0.455121 -0.908353 0.459028 0.454595 -0.915585 0.457986 0.458746 -0.939216 0.452761 0.467241 -0.943967 0.468091 0.464245 -0.936408 0.450210 0.448040 -0.928649 0.476860 0.456231 -0.926034 0.438054 0.456827 -0.916449 0.454821 0.463851 -0.930810 0.456958 0.482924 0.456186 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 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 4.3151 9.4223 9.4123 9.4256 8.8038 0.5409 0.5425 8.9194 0.5474 8.8939 0.5510 0.5338 0.5389 8.9209 0.5473 8.9203 0.5485 8.9099 0.5397 0.5449 8.9084 0.5410 0.5454 8.9156 0.5420 0.5413 8.9392 0.5472 0.5328 8.9440 0.5319 0.5358 8.9364 0.5498 0.5520 8.9286 0.5231 0.5438 8.9260 0.5619 0.5432 8.9164 0.5452 0.5361 8.9308 0.5430 0.5171 0.5438 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 0.6849 -0.4223 -0.4123 -0.4256 -0.8038 0.4591 0.4575 -0.9194 0.4526 -0.8939 0.4490 0.4662 0.4611 -0.9209 0.4527 -0.9203 0.4515 -0.9099 0.4603 0.4551 -0.9084 0.4590 0.4546 -0.9156 0.4580 0.4587 -0.9392 0.4528 0.4672 -0.9440 0.4681 0.4642 -0.9364 0.4502 0.4480 -0.9286 0.4769 0.4562 -0.9260 0.4381 0.4568 -0.9164 0.4548 0.4639 -0.9308 0.4570 0.4829 0.4562 3.6836 0.9749 0.9835 0.9782 1.8484 0.8173 0.8201 1.6238 0.7960 1.6462 0.8184 0.8051 0.7756 1.6203 0.7886 1.6189 0.7905 1.6345 0.8134 0.7822 1.6345 0.7740 0.8213 1.6262 0.7746 0.8165 1.6385 0.8235 0.8044 1.6406 0.8081 0.8101 1.6213 0.8244 0.8271 1.6674 0.7942 0.8151 1.6094 0.8173 0.8190 1.6292 0.7913 0.8081 1.6095 0.8199 0.7891 0.7977 3.6836 0.9749 0.9835 0.9782 1.8484 0.8173 0.8201 1.6238 0.7960 1.6462 0.8184 0.8051 0.7756 1.6203 0.7886 1.6189 0.7905 1.6345 0.8134 0.7822 1.6345 0.7740 0.8213 1.6262 0.7746 0.8165 1.6385 0.8235 0.8044 1.6406 0.8081 0.8101 1.6213 0.8244 0.8271 1.6674 0.7942 0.8151 1.6094 0.8173 0.8190 1.6292 0.7913 0.8081 1.6095 0.8199 0.7891 0.7977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8871 0.9261 0.8594 0.9088 0.1246 0.1410 0.6057 0.6535 0.1643 0.6581 0.1629 0.7558 0.6764 0.1491 0.7114 0.7687 0.1355 0.1020 0.1262 0.7666 0.1583 0.7641 0.1589 0.6723 0.7708 0.1555 0.1400 0.7741 0.6675 0.1600 0.1526 0.7757 0.6565 0.1589 0.6625 0.6631 0.1396 0.6433 0.6472 0.1675 0.1587 0.6803 0.6719 0.6400 0.6799 0.1378 0.7473 0.6647 0.7570 0.6707 0.6596 0.7395 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 34 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 18 35 20 21 20 22 20 45 22 32 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.023489763 -1467.751363269480 -3.45601 4.44677 0.99076 -9.66208 10.31118 0.64909 16.18052 -17.04105 -0.86053 1.46405 3.72132 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 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 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:.406,.8841,-1.5158;1.6798,.7577,-2.1229;.1503,2.2435,-1.2874;-.5462,.395,-2.4559;.3334,.1829,-.2625;-3.1768,2.1004,-.8075;3.9034,-1.8188,-.6373;-1.7226,-2.4431,-1.5311;-1.716,-1.5792,-1.9557;.0593,3.0472,2.2487;-.6051,2.343,2.1796;-.8054,-2.55,-1.2087;.0499,3.4509,1.3745;-2.9085,2.6716,-.0502;-2.0775,3.0647,-.336;3.2308,-2.1538,-1.2729;2.9898,-1.3757,-1.7865;.6889,-.5993,3.6448;1.1958,-.0476,3.0143;-.1501,-.1358,3.7331;-4.9365,-.9328,-.7357;-4.9722,-1.6641,-1.3607;-4.2749,-1.2205,-.0714;5.1058,-1.0882,.3852;5.8979,-1.1135,-.1608;4.7824,-.162,.3033;-1.7137,.7597,1.5137;-2.2283,1.4222,1.0001;-.9697,.5394,.9165;.7205,-2.4832,-.3311;1.6801,-2.4686,-.548;.5948,-2.6534,.6291;-2.8656,-1.7354,.9135;-2.4944,-.8624,1.1508;-2.4045,-1.9883,.0865;1.9318,1.0315,1.7711;1.4019,.6715,1.0232;1.4371,1.8423,2.0086;-.1057,-2.7983,2.2313;-1.0149,-2.5813,1.9892;.2016,-2.0159,2.7406;4.0622,1.4067,.0754;3.5977,1.2804,-.7589;3.347,1.3627,.7445;-3.5664,1.0061,-2.0804;-4.0379,.2805,-1.613;.4547,-.794,-.3312;-2.6915,.6546,-2.278; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2074.4716067419 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 1.899e-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 0.072 sec Total time needed 0.100 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:.406,.8841,-1.5158;1.6798,.7577,-2.1229;.1503,2.2435,-1.2874;-.5462,.395,-2.4559;.3334,.1829,-.2625;-3.1768,2.1004,-.8075;3.9034,-1.8188,-.6373;-1.7226,-2.4431,-1.5311;-1.716,-1.5792,-1.9557;.0593,3.0472,2.2487;-.6051,2.343,2.1796;-.8054,-2.55,-1.2087;.0499,3.4509,1.3745;-2.9085,2.6716,-.0502;-2.0775,3.0647,-.336;3.2308,-2.1538,-1.2729;2.9898,-1.3757,-1.7865;.6889,-.5993,3.6448;1.1958,-.0476,3.0143;-.1501,-.1358,3.7331;-4.9365,-.9328,-.7357;-4.9722,-1.6641,-1.3607;-4.2749,-1.2205,-.0714;5.1058,-1.0882,.3852;5.8979,-1.1135,-.1608;4.7824,-.162,.3033;-1.7137,.7597,1.5137;-2.2283,1.4222,1.0001;-.9697,.5394,.9165;.7205,-2.4832,-.3311;1.6801,-2.4686,-.548;.5948,-2.6534,.6291;-2.8656,-1.7354,.9135;-2.4944,-.8624,1.1508;-2.4045,-1.9883,.0865;1.9318,1.0315,1.7711;1.4019,.6715,1.0232;1.4371,1.8423,2.0086;-.1057,-2.7983,2.2313;-1.0149,-2.5813,1.9892;.2016,-2.0159,2.7406;4.0622,1.4067,.0754;3.5977,1.2804,-.7589;3.347,1.3627,.7445;-3.5664,1.0061,-2.0804;-4.0379,.2805,-1.613;.4547,-.794,-.3312;-2.6915,.6546,-2.278; 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 3448 GEPOL Volume 2066.0087 GEPOL Surface-area 1526.4635 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.89305109 2074.47160674 -3542.36465784 -6188.32624954 2645.96159170 -0.15429391 -2926.64806530 1458.75501420 2.00626427 91.000171662165 91.000171662165 182.000343324330 -94.280051311641 -8.209704374399 -102.489755686039 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3621 -681.2641 -681.2446 -530.2606 -530.1548 -530.0969 -530.0897 -530.0834 -530.0186 -530.0166 -529.9919 -529.9736 -529.9654 -529.9548 -529.9414 -529.9170 -529.9074 -529.6842 -191.6107 -35.1873 -33.9201 -33.8537 -30.5123 -30.3532 -30.3149 -30.2465 -30.1674 -30.0837 -30.0172 -29.9213 -29.8636 -29.8231 -29.6194 -29.5731 -29.5434 -29.3942 -29.1655 -16.9724 -16.2821 -16.0067 -15.9720 -15.8798 -15.8467 -15.8190 -15.8090 -15.8032 -15.7597 -15.7310 -15.7172 -15.6715 -15.6092 -15.5755 -15.4668 -14.8219 -14.6624 -13.4433 -13.0028 -12.8128 -12.7657 -12.7420 -12.5801 -12.5511 -12.5410 -12.3985 -12.3805 -12.3118 -12.2486 -12.1495 -12.0791 -12.0194 -11.9128 -11.6373 -11.5790 -11.4307 -11.1934 -10.6733 -10.1164 -10.0359 -10.0115 -9.9887 -9.9762 -9.9503 -9.9209 -9.9099 -9.8868 -9.8551 -9.8118 -9.7926 -9.7750 -9.7559 -9.5968 2.2818 3.2590 3.3790 3.7983 4.6927 4.8242 4.9592 5.3036 5.4745 5.7981 6.0004 6.5805 6.9765 7.1914 7.6295 7.7605 7.9407 8.2086 8.4350 8.6488 8.7766 8.8202 8.9184 9.1919 9.2801 9.4208 9.5368 9.7705 9.8707 9.9585 10.0578 10.2093 11.5518 13.2959 13.8025 14.2952 15.3297 21.9815 22.2159 22.5911 22.8176 22.9120 23.0745 23.2060 23.4608 23.5977 23.8511 24.2331 24.2787 24.4794 24.7393 24.8732 25.3468 25.4668 25.4894 25.5849 25.8811 26.0763 26.0872 26.4724 26.6229 26.6944 27.1515 27.1975 27.2971 27.4991 27.5520 27.6900 27.9220 27.9689 28.0519 28.2087 28.5290 28.7245 28.7359 28.9056 29.1009 29.7035 29.7764 30.0215 30.2377 30.5187 30.5508 30.6692 30.8754 31.1730 31.3869 31.5105 31.7118 31.9039 32.1108 32.2134 32.2611 32.4669 32.6129 32.7183 32.8236 33.0458 33.1374 33.2940 33.5883 34.0103 34.1117 34.4906 34.6180 34.9770 35.4500 35.8575 36.1792 36.4307 36.6054 36.7949 37.1536 37.3725 37.6612 37.9118 39.0323 39.1032 39.4584 39.7366 40.0966 40.6868 41.2240 41.4533 41.7123 41.8697 43.0311 43.5735 45.3654 46.7214 46.9106 47.2718 47.5618 47.9378 48.0334 48.0729 48.1024 48.2195 48.2510 48.3185 48.3766 48.3987 48.4530 48.4956 48.5407 48.5907 48.6275 48.6805 48.6856 48.7249 48.7717 48.8125 48.8456 48.8700 48.9004 48.9264 48.9541 49.0139 49.0434 49.0703 49.1043 49.2094 49.2395 49.3275 49.3564 49.4690 49.5181 49.5949 49.6349 49.6639 49.7665 49.8480 50.1014 50.4125 50.7740 50.8674 51.3911 51.8170 51.9753 52.2300 52.5854 52.8258 53.3219 53.7228 53.9075 54.1244 54.1820 54.5678 54.6472 55.1418 55.4969 55.8459 56.2204 57.5580 57.6512 63.9791 66.2738 66.7351 67.3763 67.5741 67.7260 67.9163 68.3332 68.3592 68.6543 69.0676 69.3092 69.3732 69.8768 70.3320 70.7493 71.2326 72.2889 72.3326 73.1915 73.8688 73.9237 74.1017 74.4976 74.5354 74.6980 74.8602 75.0012 75.2684 75.4284 75.5614 75.6504 75.9107 77.5725 85.5188 87.6143 89.3184 89.3707 271.0467 687.7172 688.2860 688.9384 690.4083 690.8124 692.5870 692.9848 693.8314 695.1164 695.4628 695.9734 696.1773 696.5241 696.8029 698.1604 890.7881 891.2241 899.1068 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.684873 -0.422277 -0.412287 -0.425561 -0.803792 0.459080 0.457525 -0.919346 0.452639 -0.893920 0.448967 0.466210 0.461149 -0.920882 0.452726 -0.920323 0.451446 -0.909864 0.460327 0.455109 -0.908369 0.459044 0.454557 -0.915560 0.457992 0.458727 -0.939243 0.452774 0.467248 -0.943978 0.468106 0.464238 -0.936439 0.450303 0.448006 -0.928640 0.476861 0.456254 -0.926024 0.438049 0.456821 -0.916438 0.454822 0.463835 -0.930803 0.456961 0.482917 0.456180 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 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 4.3151 9.4223 9.4123 9.4256 8.8038 0.5409 0.5425 8.9193 0.5474 8.8939 0.5510 0.5338 0.5389 8.9209 0.5473 8.9203 0.5486 8.9099 0.5397 0.5449 8.9084 0.5410 0.5454 8.9156 0.5420 0.5413 8.9392 0.5472 0.5328 8.9440 0.5319 0.5358 8.9364 0.5497 0.5520 8.9286 0.5231 0.5437 8.9260 0.5620 0.5432 8.9164 0.5452 0.5362 8.9308 0.5430 0.5171 0.5438 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 0.6849 -0.4223 -0.4123 -0.4256 -0.8038 0.4591 0.4575 -0.9193 0.4526 -0.8939 0.4490 0.4662 0.4611 -0.9209 0.4527 -0.9203 0.4514 -0.9099 0.4603 0.4551 -0.9084 0.4590 0.4546 -0.9156 0.4580 0.4587 -0.9392 0.4528 0.4672 -0.9440 0.4681 0.4642 -0.9364 0.4503 0.4480 -0.9286 0.4769 0.4563 -0.9260 0.4380 0.4568 -0.9164 0.4548 0.4638 -0.9308 0.4570 0.4829 0.4562 3.6836 0.9749 0.9835 0.9782 1.8483 0.8173 0.8201 1.6238 0.7960 1.6462 0.8185 0.8051 0.7756 1.6203 0.7886 1.6190 0.7905 1.6345 0.8134 0.7822 1.6345 0.7740 0.8213 1.6263 0.7746 0.8165 1.6385 0.8235 0.8044 1.6406 0.8081 0.8101 1.6213 0.8243 0.8271 1.6674 0.7942 0.8151 1.6094 0.8173 0.8190 1.6292 0.7913 0.8081 1.6095 0.8199 0.7891 0.7977 3.6836 0.9749 0.9835 0.9782 1.8483 0.8173 0.8201 1.6238 0.7960 1.6462 0.8185 0.8051 0.7756 1.6203 0.7886 1.6190 0.7905 1.6345 0.8134 0.7822 1.6345 0.7740 0.8213 1.6263 0.7746 0.8165 1.6385 0.8235 0.8044 1.6406 0.8081 0.8101 1.6213 0.8243 0.8271 1.6674 0.7942 0.8151 1.6094 0.8173 0.8190 1.6292 0.7913 0.8081 1.6095 0.8199 0.7891 0.7977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8871 0.9261 0.8595 0.9088 0.1245 0.1410 0.6057 0.6535 0.1643 0.6581 0.1629 0.7558 0.6764 0.1492 0.7115 0.7687 0.1354 0.1019 0.1262 0.7666 0.1583 0.7641 0.1589 0.6723 0.7708 0.1555 0.1400 0.7740 0.6675 0.1600 0.1527 0.7757 0.6565 0.1589 0.6625 0.6631 0.1396 0.6433 0.6472 0.1675 0.1587 0.6802 0.6719 0.6400 0.6799 0.1378 0.7473 0.6647 0.7571 0.6707 0.6596 0.7395 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 34 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 18 35 20 21 20 22 20 45 22 32 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.023489763 -1467.751343050332 -3.45601 4.44694 0.99093 -9.66208 10.31082 0.64874 16.18052 -17.04114 -0.86061 1.46406 3.72133