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:.5531,-.0632,-2.8337;.7953,.029,-4.2089;1.3348,.937,-2.1908;-.7982,.2115,-2.5719;.8509,-1.385,-2.316;1.2198,-1.5219,-.5109;.4653,.0878,2.7759;3.574,.1883,.1624;3.2209,.7214,-.5566;1.7836,3.916,1.2658;1.1147,3.2765,.928;2.8927,-.5014,.3012;2.3028,4.1431,.4772;1.5332,-1.6684,.4023;.9069,-1.1821,.9715;-.1975,-.1107,2.0685;-.1229,.6345,1.4291;3.3636,1.8647,2.3381;2.8425,2.6209,1.9993;3.4624,1.2661,1.567;-2.8906,-1.3318,-.8036;-2.5021,-1.7354,.0105;-2.1793,-.8038,-1.1841;-3.9818,.8641,.5731;-3.7077,.0676,.0789;-3.5971,.7423,1.4654;-2.7934,.4587,3.0468;-3.1156,-.4221,3.2678;-1.8721,.3014,2.761;.0998,1.9485,.3258;-.7901,2.2023,-.0317;.5889,1.5882,-.4269;-1.8624,-2.4178,1.4416;-1.2843,-1.6892,1.7169;-1.2496,-3.0953,1.0849;-1.0705,-3.412,-2.2298;-1.8318,-2.926,-1.8867;-.3949,-2.7179,-2.3508;-.0341,-4.1316,.2725;.6438,-3.4423,.3641;-.3883,-3.9865,-.6282;1.6756,.4924,3.9031;2.3109,1.0096,3.3467;2.1347,-.3314,4.0926;-2.3056,2.5849,-.6402;-2.9402,1.9805,-.1822;1.6952,-1.7125,-2.6461;-2.2565,2.2468,-1.54; 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 2049.8158008491 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 1.966e-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 0.059 sec Total time needed 0.087 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:.5531,-.0632,-2.8337;.7953,.029,-4.2089;1.3348,.937,-2.1908;-.7982,.2115,-2.5719;.8509,-1.385,-2.316;1.2198,-1.5219,-.5109;.4653,.0878,2.7759;3.574,.1883,.1624;3.2209,.7214,-.5566;1.7836,3.916,1.2658;1.1147,3.2765,.928;2.8927,-.5014,.3012;2.3028,4.1431,.4772;1.5332,-1.6684,.4023;.9069,-1.1821,.9715;-.1975,-.1107,2.0685;-.1229,.6345,1.4291;3.3636,1.8647,2.3381;2.8425,2.6209,1.9993;3.4624,1.2661,1.567;-2.8906,-1.3318,-.8036;-2.5021,-1.7354,.0105;-2.1793,-.8038,-1.1841;-3.9818,.8641,.5731;-3.7077,.0676,.0789;-3.5971,.7423,1.4654;-2.7934,.4587,3.0468;-3.1156,-.4221,3.2678;-1.8721,.3014,2.761;.0998,1.9485,.3258;-.7901,2.2023,-.0317;.5889,1.5882,-.4269;-1.8624,-2.4178,1.4416;-1.2843,-1.6892,1.7169;-1.2496,-3.0953,1.0849;-1.0705,-3.412,-2.2298;-1.8318,-2.926,-1.8867;-.3949,-2.7179,-2.3508;-.0341,-4.1316,.2725;.6438,-3.4423,.3641;-.3883,-3.9865,-.6282;1.6756,.4924,3.9031;2.3109,1.0096,3.3467;2.1347,-.3314,4.0926;-2.3056,2.5849,-.6402;-2.9402,1.9805,-.1822;1.6952,-1.7125,-2.6461;-2.2565,2.2468,-1.54; 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 3422 GEPOL Volume 2062.1625 GEPOL Surface-area 1513.7812 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89886417 2049.81580085 -3517.71466502 -6137.63082812 2619.91616310 -0.15774906 -2926.62642250 1458.72755833 2.00628720 91.000142515479 91.000142515479 182.000285030957 -94.277441118998 -8.210975117573 -102.488416236570 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 -681.4720 -681.4677 -681.2653 -530.3076 -530.1753 -530.1190 -530.1089 -530.0681 -530.0589 -530.0437 -530.0319 -530.0227 -529.9664 -529.9509 -529.8879 -529.8524 -529.7462 -529.6785 -191.7639 -35.3531 -34.0877 -33.9856 -30.5216 -30.3553 -30.2606 -30.1696 -30.0916 -30.0542 -29.9791 -29.9351 -29.8450 -29.7895 -29.6650 -29.5353 -29.4404 -29.3510 -29.3246 -17.1285 -16.1748 -16.0054 -15.9729 -15.9172 -15.8462 -15.7986 -15.7888 -15.7761 -15.7475 -15.7059 -15.6679 -15.6323 -15.5986 -15.5599 -15.5432 -14.9603 -14.8181 -13.3599 -13.2735 -12.9264 -12.7788 -12.7349 -12.6191 -12.5456 -12.4967 -12.4414 -12.3949 -12.2830 -12.1861 -12.1460 -12.0136 -11.9583 -11.8670 -11.7663 -11.7323 -11.4835 -11.2951 -10.8473 -10.1307 -10.0638 -10.0148 -9.9754 -9.9424 -9.9298 -9.9123 -9.9001 -9.8489 -9.8306 -9.8269 -9.8073 -9.7057 -9.6844 -9.6496 2.2916 3.4251 3.8251 3.9021 4.6131 4.6743 5.0511 5.3036 5.6951 6.0692 6.3571 6.4858 6.5711 6.9788 7.2760 7.6919 7.9235 8.1159 8.4824 8.6782 8.7953 8.8886 8.9866 9.1549 9.3009 9.3855 9.6863 9.7254 9.7868 9.8844 10.1417 10.3358 11.5071 12.9240 13.3073 14.2578 15.4813 21.8989 22.1823 22.5013 22.8865 23.0058 23.2557 23.3501 23.6787 23.7654 23.8389 24.0915 24.4330 24.5759 24.7065 24.8096 25.1393 25.3492 25.7779 25.8202 25.9200 26.0353 26.2836 26.4700 26.4940 26.6804 26.7417 27.1814 27.3283 27.4091 27.5547 27.8048 27.9791 28.0770 28.2553 28.6095 28.7012 28.8161 28.9948 29.1461 29.3080 29.7374 29.8057 30.2226 30.3883 30.5392 30.6305 31.0460 31.2893 31.4683 31.5059 31.6507 31.7959 31.9344 32.0198 32.3102 32.3578 32.4625 32.5488 32.6092 32.7013 32.9760 33.1808 33.4401 33.5563 33.7816 33.8985 34.5650 34.7712 34.8208 35.1439 35.2578 35.6251 35.7523 36.1669 36.5999 36.7561 37.0189 37.4528 37.5988 38.2970 38.8625 39.0648 39.6057 39.9150 40.3256 40.4277 40.9382 41.3182 42.4788 43.4681 44.3175 45.2941 46.2417 46.8490 47.2524 47.6312 47.9008 48.0725 48.1115 48.1229 48.2623 48.3147 48.3570 48.3763 48.4212 48.4758 48.5123 48.5306 48.5729 48.6645 48.7298 48.7444 48.7603 48.7919 48.8204 48.8316 48.8933 48.9151 48.9428 48.9836 49.0323 49.0428 49.0968 49.1316 49.2493 49.2640 49.3381 49.3560 49.5070 49.5648 49.5813 49.6535 49.7044 49.9523 50.2883 50.4255 50.7610 50.9572 51.0652 51.5229 51.8159 52.0307 52.6094 52.9297 53.1687 53.5655 53.7895 53.8343 54.0403 54.1722 54.6364 54.9238 55.3713 55.4142 55.5245 56.4566 56.9620 57.3681 63.2709 65.8332 66.8401 67.5886 67.8261 67.8930 68.0144 68.1994 68.4526 68.7685 69.1576 69.3087 69.9154 70.3362 70.6407 70.8689 71.1576 71.7005 72.8592 72.9807 73.5813 73.7812 74.1965 74.4195 74.5857 74.7286 75.0967 75.1410 75.3509 75.5362 75.6682 75.9971 76.3815 76.6576 84.8238 87.7291 88.9677 89.4116 270.8809 688.0945 689.0722 689.5598 689.9539 691.9369 692.9814 693.3699 693.7690 694.9846 695.6139 696.0276 696.3223 696.4371 696.6258 697.0437 890.2400 891.0296 898.9459 -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 0.703883 -0.406846 -0.424686 -0.411727 -0.759606 0.472853 0.465854 -0.914373 0.452378 -0.912777 0.462868 0.456905 0.455511 -0.925272 0.456518 -0.934371 0.469752 -0.953400 0.445176 0.450567 -0.919685 0.458124 0.451274 -0.947579 0.446548 0.449601 -0.907117 0.458494 0.460112 -0.919975 0.472309 0.470001 -0.939742 0.458207 0.447839 -0.924939 0.439820 0.467265 -0.934165 0.445029 0.446911 -0.920205 0.459793 0.456973 -0.918343 0.460555 0.478132 0.455556 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 4.2961 9.4068 9.4247 9.4117 8.7596 0.5271 0.5341 8.9144 0.5476 8.9128 0.5371 0.5431 0.5445 8.9253 0.5435 8.9344 0.5302 8.9534 0.5548 0.5494 8.9197 0.5419 0.5487 8.9476 0.5535 0.5504 8.9071 0.5415 0.5399 8.9200 0.5277 0.5300 8.9397 0.5418 0.5522 8.9249 0.5602 0.5327 8.9342 0.5550 0.5531 8.9202 0.5402 0.5430 8.9183 0.5394 0.5219 0.5444 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 0.7039 -0.4068 -0.4247 -0.4117 -0.7596 0.4729 0.4659 -0.9144 0.4524 -0.9128 0.4629 0.4569 0.4555 -0.9253 0.4565 -0.9344 0.4698 -0.9534 0.4452 0.4506 -0.9197 0.4581 0.4513 -0.9476 0.4465 0.4496 -0.9071 0.4585 0.4601 -0.9200 0.4723 0.4700 -0.9397 0.4582 0.4478 -0.9249 0.4398 0.4673 -0.9342 0.4450 0.4469 -0.9202 0.4598 0.4570 -0.9183 0.4606 0.4781 0.4556 3.6536 0.9914 0.9802 0.9886 1.8991 0.7954 0.8114 1.6245 0.7895 1.6269 0.8076 0.8176 0.7770 1.6569 0.8167 1.6732 0.8021 1.5851 0.8294 0.8239 1.6384 0.8207 0.8017 1.5934 0.8261 0.8251 1.6352 0.7759 0.8108 1.6744 0.8051 0.7910 1.6054 0.8060 0.8305 1.6136 0.8189 0.8015 1.6056 0.8205 0.8276 1.6218 0.8182 0.7750 1.6272 0.8182 0.7510 0.7818 3.6536 0.9914 0.9802 0.9886 1.8991 0.7954 0.8114 1.6245 0.7895 1.6269 0.8076 0.8176 0.7770 1.6569 0.8167 1.6732 0.8021 1.5851 0.8294 0.8239 1.6384 0.8207 0.8017 1.5934 0.8261 0.8251 1.6352 0.7759 0.8108 1.6744 0.8051 0.7910 1.6054 0.8060 0.8305 1.6136 0.8189 0.8015 1.6056 0.8205 0.8276 1.6218 0.8182 0.7750 1.6272 0.8182 0.7510 0.7818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9605 0.8489 0.8900 0.8803 0.1165 0.1132 0.7424 0.6677 0.6349 0.1737 0.7658 0.6723 0.1484 0.6737 0.7778 0.1465 0.1324 0.1444 0.6814 0.1023 0.1240 0.6447 0.1238 0.1512 0.6834 0.6745 0.1780 0.6421 0.7431 0.1355 0.1743 0.6883 0.6784 0.1776 0.1473 0.7727 0.6823 0.6224 0.7055 0.1806 0.7084 0.6696 0.1599 0.7415 0.6831 0.1432 0.7161 0.6842 0.6394 0.7761 0.6406 0.7695 0 1 0 2 0 3 0 4 4 5 4 37 4 46 5 13 6 15 6 41 7 8 7 11 7 19 9 10 9 12 9 18 10 29 11 13 13 14 13 39 14 15 15 16 15 28 16 29 17 18 17 19 17 42 20 21 20 22 20 24 21 32 23 24 23 25 23 45 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 34 38 35 36 35 37 35 40 38 39 38 40 41 42 41 43 44 45 44 47 -0.022989872 -1467.753886382420 -3.45248 5.16446 1.71198 -2.94009 2.77263 -0.16746 28.19625 -28.30147 -0.10522 1.72336 4.38044 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:.5492,-.0609,-2.836;.7954,.0288,-4.2104;1.3231,.9426,-2.19;-.8054,.2097,-2.5809;.8504,-1.3796,-2.3144;1.2189,-1.5187,-.5097;.4653,.0878,2.7784;3.5724,.1909,.1608;3.217,.7219,-.5586;1.7814,3.9023,1.2659;1.1209,3.2678,.9148;2.8907,-.4982,.3014;2.2972,4.1488,.49;1.5348,-1.6664,.4028;.908,-1.1813,.9725;-.1981,-.1089,2.0708;-.1227,.6372,1.4321;3.3631,1.8639,2.3397;2.8409,2.6188,2.0024;3.461,1.268,1.567;-2.8926,-1.3328,-.8036;-2.5018,-1.7361,.0094;-2.1819,-.8044,-1.1845;-3.9781,.8664,.5717;-3.7065,.0674,.0805;-3.5906,.7452,1.4632;-2.7887,.4627,3.0462;-3.1154,-.4146,3.2708;-1.8697,.3007,2.7573;.1,1.9467,.3271;-.7891,2.2026,-.0317;.5853,1.5818,-.4247;-1.8629,-2.417,1.4412;-1.2836,-1.6895,1.7167;-1.2502,-3.0954,1.0859;-1.0666,-3.4143,-2.23;-1.8283,-2.9282,-1.8878;-.3921,-2.7198,-2.3523;-.0341,-4.1316,.2748;.6449,-3.4433,.3652;-.3872,-3.9865,-.6263;1.676,.4905,3.9037;2.3119,1.0075,3.3476;2.1336,-.3348,4.091;-2.302,2.5846,-.6425;-2.9366,1.9797,-.1846;1.6939,-1.7104,-2.6428;-2.2519,2.2441,-1.5413; 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 2050.3060284550 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 1.964e-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 0.022 sec Total time needed 0.050 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:.5492,-.0609,-2.836;.7954,.0288,-4.2104;1.3231,.9426,-2.19;-.8054,.2097,-2.5809;.8504,-1.3796,-2.3144;1.2189,-1.5187,-.5097;.4653,.0878,2.7784;3.5724,.1909,.1608;3.217,.7219,-.5586;1.7814,3.9023,1.2659;1.1209,3.2678,.9148;2.8907,-.4982,.3014;2.2972,4.1488,.49;1.5348,-1.6664,.4028;.908,-1.1813,.9725;-.1981,-.1089,2.0708;-.1227,.6372,1.4321;3.3631,1.8639,2.3397;2.8409,2.6188,2.0024;3.461,1.268,1.567;-2.8926,-1.3328,-.8036;-2.5018,-1.7361,.0094;-2.1819,-.8044,-1.1845;-3.9781,.8664,.5717;-3.7065,.0674,.0805;-3.5906,.7452,1.4632;-2.7887,.4627,3.0462;-3.1154,-.4146,3.2708;-1.8697,.3007,2.7573;.1,1.9467,.3271;-.7891,2.2026,-.0317;.5853,1.5818,-.4247;-1.8629,-2.417,1.4412;-1.2836,-1.6895,1.7167;-1.2502,-3.0954,1.0859;-1.0666,-3.4143,-2.23;-1.8283,-2.9282,-1.8878;-.3921,-2.7198,-2.3523;-.0341,-4.1316,.2748;.6449,-3.4433,.3652;-.3872,-3.9865,-.6263;1.676,.4905,3.9037;2.3119,1.0075,3.3476;2.1336,-.3348,4.091;-2.302,2.5846,-.6425;-2.9366,1.9797,-.1846;1.6939,-1.7104,-2.6428;-2.2519,2.2441,-1.5413; 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 3425 GEPOL Volume 2061.6336 GEPOL Surface-area 1512.9622 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89904713 2050.30602845 -3518.20507558 -6138.60013408 2620.39505849 -0.15777479 -2926.65345587 1458.75440874 2.00626880 91.000153255552 91.000153255552 182.000306511103 -94.281277628718 -8.211439882919 -102.492717511638 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 -681.4718 -681.4657 -681.2679 -530.3041 -530.1795 -530.1139 -530.0981 -530.0650 -530.0582 -530.0418 -530.0329 -529.9701 -529.9700 -529.9523 -529.8884 -529.8549 -529.7502 -529.6700 -191.7640 -35.3510 -34.0805 -33.9927 -30.5294 -30.3601 -30.2649 -30.1732 -30.0978 -30.0575 -29.9862 -29.9516 -29.8489 -29.8025 -29.6666 -29.5397 -29.4426 -29.3545 -29.3307 -17.1334 -16.1770 -15.9998 -15.9751 -15.9156 -15.8469 -15.7951 -15.7909 -15.7781 -15.7698 -15.7225 -15.6728 -15.6305 -15.5976 -15.5638 -15.5410 -14.9628 -14.8178 -13.3639 -13.2690 -12.9339 -12.7831 -12.7395 -12.6194 -12.5481 -12.5008 -12.4432 -12.3965 -12.2862 -12.1866 -12.1487 -12.0185 -11.9619 -11.8720 -11.7716 -11.7307 -11.4847 -11.2963 -10.8426 -10.1325 -10.0637 -10.0155 -9.9731 -9.9421 -9.9293 -9.9120 -9.9005 -9.8479 -9.8320 -9.8276 -9.8067 -9.7073 -9.6858 -9.6483 2.2945 3.4378 3.8285 3.9048 4.6164 4.7086 5.0556 5.3109 5.7021 6.0778 6.3628 6.4964 6.5758 7.0003 7.2759 7.6945 7.9214 8.1404 8.4890 8.7028 8.8031 8.9008 8.9940 9.1619 9.3087 9.4037 9.6919 9.7273 9.8069 9.9011 10.1479 10.3514 11.5145 12.9295 13.3055 14.2692 15.4775 21.8882 22.1774 22.4975 22.8817 23.0068 23.2673 23.3441 23.6764 23.7607 23.8380 24.0851 24.4247 24.5710 24.6999 24.8121 25.1401 25.3542 25.7830 25.8352 25.9341 26.0784 26.2856 26.4756 26.5077 26.6825 26.7464 27.1848 27.3348 27.4137 27.5656 27.8077 27.9961 28.0866 28.2531 28.6229 28.7068 28.8196 29.0049 29.1528 29.3193 29.7416 29.8071 30.2540 30.3922 30.5447 30.6354 31.0492 31.2904 31.4665 31.5321 31.6512 31.8092 31.9347 32.0315 32.3161 32.4155 32.4690 32.5701 32.6325 32.7070 32.9820 33.2058 33.4427 33.5610 33.7950 33.9054 34.5666 34.7687 34.8196 35.1343 35.2531 35.6307 35.7611 36.1673 36.5996 36.7574 37.0416 37.4587 37.5948 38.3202 38.8708 39.0606 39.5963 39.9070 40.3207 40.4251 40.9376 41.3206 42.4769 43.4599 44.3368 45.3014 46.2371 46.8274 47.2621 47.6504 47.8932 48.0700 48.1087 48.1198 48.2607 48.3123 48.3553 48.3752 48.4156 48.4730 48.5064 48.5244 48.5663 48.6622 48.7289 48.7426 48.7584 48.7901 48.8220 48.8338 48.8953 48.9033 48.9429 48.9753 49.0319 49.0439 49.0985 49.1364 49.2429 49.2621 49.3431 49.3525 49.4797 49.5630 49.5794 49.6465 49.7069 49.9443 50.2805 50.4184 50.7657 50.9490 51.0744 51.5352 51.8171 52.0174 52.6266 52.9407 53.1708 53.5576 53.7824 53.8281 54.0315 54.1656 54.6477 54.9189 55.3673 55.4189 55.5271 56.4597 56.9617 57.3754 63.2888 65.8187 66.8045 67.6584 67.8694 67.9156 68.1585 68.2022 68.5044 68.8009 69.1638 69.3113 69.9158 70.3370 70.6798 70.8969 71.2561 71.7137 72.8981 73.0193 73.5871 73.8350 74.3994 74.4897 74.6057 74.7391 75.0933 75.1437 75.3470 75.5636 75.6694 76.0245 76.4116 76.6924 84.8430 87.7503 88.9532 89.3948 270.8861 688.1096 689.1244 689.5835 689.9747 691.9612 692.9892 693.4233 693.7753 694.9848 695.6513 696.0415 696.3353 696.4481 696.6484 697.0789 890.2354 891.0230 898.9390 -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 0.704049 -0.406590 -0.424291 -0.412680 -0.759306 0.472673 0.465891 -0.914460 0.452285 -0.912892 0.463176 0.456883 0.455403 -0.925028 0.456445 -0.934724 0.469925 -0.953757 0.445692 0.450323 -0.919738 0.458108 0.451218 -0.947353 0.446517 0.449533 -0.907624 0.458377 0.460343 -0.920454 0.472368 0.470278 -0.939628 0.458122 0.447916 -0.924482 0.439857 0.467163 -0.933888 0.444963 0.446949 -0.920220 0.459829 0.457000 -0.918408 0.460639 0.478134 0.455463 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 4.2960 9.4066 9.4243 9.4127 8.7593 0.5273 0.5341 8.9145 0.5477 8.9129 0.5368 0.5431 0.5446 8.9250 0.5436 8.9347 0.5301 8.9538 0.5543 0.5497 8.9197 0.5419 0.5488 8.9474 0.5535 0.5505 8.9076 0.5416 0.5397 8.9205 0.5276 0.5297 8.9396 0.5419 0.5521 8.9245 0.5601 0.5328 8.9339 0.5550 0.5531 8.9202 0.5402 0.5430 8.9184 0.5394 0.5219 0.5445 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 0.7040 -0.4066 -0.4243 -0.4127 -0.7593 0.4727 0.4659 -0.9145 0.4523 -0.9129 0.4632 0.4569 0.4554 -0.9250 0.4564 -0.9347 0.4699 -0.9538 0.4457 0.4503 -0.9197 0.4581 0.4512 -0.9474 0.4465 0.4495 -0.9076 0.4584 0.4603 -0.9205 0.4724 0.4703 -0.9396 0.4581 0.4479 -0.9245 0.4399 0.4672 -0.9339 0.4450 0.4469 -0.9202 0.4598 0.4570 -0.9184 0.4606 0.4781 0.4555 3.6533 0.9918 0.9808 0.9873 1.8993 0.7956 0.8113 1.6243 0.7895 1.6269 0.8077 0.8177 0.7770 1.6572 0.8167 1.6729 0.8019 1.5849 0.8290 0.8241 1.6381 0.8206 0.8017 1.5938 0.8261 0.8251 1.6345 0.7760 0.8108 1.6741 0.8050 0.7908 1.6056 0.8061 0.8304 1.6141 0.8187 0.8016 1.6060 0.8205 0.8275 1.6219 0.8182 0.7750 1.6273 0.8180 0.7510 0.7820 3.6533 0.9918 0.9808 0.9873 1.8993 0.7956 0.8113 1.6243 0.7895 1.6269 0.8077 0.8177 0.7770 1.6572 0.8167 1.6729 0.8019 1.5849 0.8290 0.8241 1.6381 0.8206 0.8017 1.5938 0.8261 0.8251 1.6345 0.7760 0.8108 1.6741 0.8050 0.7908 1.6056 0.8061 0.8304 1.6141 0.8187 0.8016 1.6060 0.8205 0.8275 1.6219 0.8182 0.7750 1.6273 0.8180 0.7510 0.7820 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9608 0.8491 0.8886 0.8810 0.1166 0.1129 0.7422 0.6678 0.6345 0.1740 0.7661 0.6720 0.1482 0.6732 0.7780 0.1470 0.1332 0.1447 0.6819 0.1019 0.1236 0.6442 0.1247 0.1515 0.6826 0.6750 0.1782 0.6422 0.7432 0.1355 0.1742 0.6883 0.6784 0.1780 0.1474 0.7729 0.6812 0.6220 0.7047 0.1810 0.7086 0.6696 0.1598 0.7418 0.6836 0.1432 0.7166 0.6843 0.6391 0.7760 0.6402 0.7695 0 1 0 2 0 3 0 4 4 5 4 37 4 46 5 13 6 15 6 41 7 8 7 11 7 19 9 10 9 12 9 18 10 29 11 13 13 14 13 39 14 15 15 16 15 28 16 29 17 18 17 19 17 42 20 21 20 22 20 24 21 32 23 24 23 25 23 45 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 34 38 35 36 35 37 35 40 38 39 38 40 41 42 41 43 44 45 44 47 -0.023001353 -1467.754079964112 -3.40372 5.12023 1.71652 -2.95199 2.78398 -0.16802 28.22486 -28.33165 -0.10679 1.72802 4.39228 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:.5434,-.0579,-2.8389;.795,.0304,-4.2121;1.3068,.9509,-2.1893;-.8154,.206,-2.5918;.8496,-1.373,-2.3126;1.2182,-1.5168,-.5078;.4649,.0895,2.7819;3.5691,.1955,.1576;3.2111,.7255,-.5612;1.7799,3.8903,1.2686;1.1237,3.2549,.9159;2.8876,-.4939,.2991;2.291,4.1502,.4977;1.5367,-1.6641,.4041;.9092,-1.1798,.9736;-.1989,-.1064,2.0742;-.1214,.6384,1.4339;3.3625,1.8626,2.3427;2.8384,2.6159,2.0047;3.4603,1.2678,1.5694;-2.895,-1.3348,-.8041;-2.5022,-1.7372,.0084;-2.1846,-.8068,-1.1861;-3.9723,.8702,.5694;-3.7034,.0689,.0805;-3.5835,.7483,1.4605;-2.7824,.4697,3.0439;-3.1144,-.4038,3.2743;-1.864,.3022,2.7557;.0996,1.943,.3271;-.7889,2.2019,-.0319;.5815,1.576,-.4256;-1.8631,-2.4163,1.4407;-1.2835,-1.6892,1.7165;-1.2498,-3.0949,1.0869;-1.0614,-3.4174,-2.2299;-1.8242,-2.9323,-1.8891;-.3887,-2.7215,-2.3527;-.0337,-4.1323,.2779;.6456,-3.4447,.3683;-.3848,-3.9871,-.624;1.6766,.4869,3.9049;2.3124,1.0047,3.3491;2.1332,-.34,4.0884;-2.297,2.5842,-.6472;-2.9317,1.9793,-.1885;1.692,-1.7069,-2.6399;-2.2449,2.2397,-1.5444; 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 2050.7871026716 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 1.963e-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 0.039 sec Total time needed 0.066 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:.5434,-.0579,-2.8389;.795,.0304,-4.2121;1.3068,.9509,-2.1893;-.8154,.206,-2.5918;.8496,-1.373,-2.3126;1.2182,-1.5168,-.5078;.4649,.0895,2.7819;3.5691,.1955,.1576;3.2111,.7255,-.5612;1.7799,3.8903,1.2686;1.1237,3.2549,.9159;2.8876,-.4939,.2991;2.291,4.1502,.4977;1.5367,-1.6641,.4041;.9092,-1.1798,.9736;-.1989,-.1064,2.0742;-.1214,.6384,1.4339;3.3625,1.8626,2.3427;2.8384,2.6159,2.0047;3.4603,1.2678,1.5694;-2.895,-1.3348,-.8041;-2.5022,-1.7372,.0084;-2.1846,-.8068,-1.1861;-3.9723,.8702,.5694;-3.7034,.0689,.0805;-3.5835,.7483,1.4605;-2.7824,.4697,3.0439;-3.1144,-.4038,3.2743;-1.864,.3022,2.7557;.0996,1.943,.3271;-.7889,2.2019,-.0319;.5815,1.576,-.4256;-1.8631,-2.4163,1.4407;-1.2835,-1.6892,1.7165;-1.2498,-3.0949,1.0869;-1.0614,-3.4174,-2.2299;-1.8242,-2.9323,-1.8891;-.3887,-2.7215,-2.3527;-.0337,-4.1323,.2779;.6456,-3.4447,.3683;-.3848,-3.9871,-.624;1.6766,.4869,3.9049;2.3124,1.0047,3.3491;2.1332,-.34,4.0884;-2.297,2.5842,-.6472;-2.9317,1.9793,-.1885;1.692,-1.7069,-2.6399;-2.2449,2.2397,-1.5444; 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 3426 GEPOL Volume 2061.4611 GEPOL Surface-area 1512.4069 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.89913178 2050.78710267 -3518.68623445 -6139.55772247 2620.87148802 -0.15782593 -2926.66761913 1458.76848735 2.00625915 91.000164071263 91.000164071263 182.000328142526 -94.283106656245 -8.211753165606 -102.494859821851 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 -681.4774 -681.4589 -681.2723 -530.3005 -530.1846 -530.1109 -530.0901 -530.0616 -530.0571 -530.0396 -530.0339 -529.9753 -529.9652 -529.9529 -529.8892 -529.8590 -529.7534 -529.6677 -191.7667 -35.3495 -34.0733 -34.0005 -30.5339 -30.3631 -30.2667 -30.1740 -30.1021 -30.0581 -29.9909 -29.9574 -29.8514 -29.8072 -29.6680 -29.5398 -29.4429 -29.3568 -29.3310 -17.1397 -16.1777 -15.9956 -15.9768 -15.9150 -15.8533 -15.8131 -15.7913 -15.7767 -15.7723 -15.7266 -15.6722 -15.6293 -15.5948 -15.5608 -15.5387 -14.9656 -14.8173 -13.3701 -13.2648 -12.9404 -12.7874 -12.7435 -12.6206 -12.5499 -12.5042 -12.4446 -12.3959 -12.2888 -12.1862 -12.1512 -12.0193 -11.9636 -11.8753 -11.7767 -11.7288 -11.4831 -11.2973 -10.8403 -10.1316 -10.0637 -10.0161 -9.9714 -9.9418 -9.9278 -9.9119 -9.9000 -9.8477 -9.8342 -9.8287 -9.8066 -9.7096 -9.6874 -9.6469 2.2956 3.4433 3.8297 3.9058 4.6181 4.7220 5.0575 5.3130 5.7085 6.0843 6.3671 6.4974 6.5778 7.0128 7.2757 7.6978 7.9159 8.1578 8.4925 8.7150 8.8073 8.9083 9.0009 9.1644 9.3126 9.4155 9.6984 9.7293 9.8248 9.9118 10.1556 10.3686 11.5156 12.9337 13.2988 14.2782 15.4632 21.8741 22.1690 22.4919 22.8756 23.0036 23.2764 23.3423 23.6740 23.7593 23.8393 24.0811 24.4195 24.5653 24.6928 24.8093 25.1408 25.3556 25.7871 25.8374 25.9390 26.0872 26.2859 26.4748 26.5060 26.6835 26.7484 27.1862 27.3377 27.4195 27.5713 27.8111 28.0155 28.0894 28.2501 28.6307 28.7106 28.8211 29.0148 29.1556 29.3198 29.7420 29.8090 30.2799 30.4004 30.5486 30.6419 31.0516 31.2905 31.4624 31.5515 31.6511 31.8179 31.9331 32.0402 32.3277 32.4457 32.4719 32.5778 32.6573 32.7101 32.9870 33.2241 33.4473 33.5663 33.8068 33.9087 34.5616 34.7692 34.8176 35.1253 35.2479 35.6320 35.7673 36.1701 36.5982 36.7568 37.0723 37.4709 37.5915 38.3532 38.8783 39.0534 39.5813 39.8991 40.3135 40.4113 40.9397 41.3225 42.4786 43.4543 44.3498 45.2943 46.2319 46.8029 47.2688 47.6558 47.8909 48.0642 48.1065 48.1168 48.2594 48.3140 48.3546 48.3796 48.4184 48.4706 48.5026 48.5219 48.5609 48.6602 48.7270 48.7422 48.7566 48.7894 48.8256 48.8367 48.8905 48.9007 48.9441 48.9697 49.0311 49.0460 49.0996 49.1415 49.2372 49.2610 49.3503 49.3518 49.4676 49.5626 49.5794 49.6421 49.7137 49.9384 50.2748 50.4097 50.7594 50.9416 51.0761 51.5457 51.8210 52.0060 52.6573 52.9473 53.1713 53.5447 53.7745 53.8208 54.0214 54.1570 54.6589 54.9130 55.3627 55.4155 55.5261 56.4583 56.9537 57.3758 63.3076 65.7886 66.7545 67.7071 67.8771 67.9282 68.1492 68.2603 68.5397 68.8266 69.1633 69.3138 69.9088 70.3283 70.7128 70.9358 71.3235 71.7251 72.9307 73.0663 73.5837 73.8830 74.4359 74.5611 74.6849 74.7515 75.0932 75.1490 75.3482 75.5753 75.6786 76.0490 76.4429 76.7370 84.8579 87.7532 88.9376 89.3819 270.8878 688.1210 689.1492 689.6029 689.9908 691.9675 692.9892 693.4654 693.7775 694.9862 695.6823 696.0542 696.3435 696.4607 696.6677 697.1174 890.2270 891.0092 898.9169 -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 0.704432 -0.406349 -0.423877 -0.413732 -0.758943 0.472424 0.465967 -0.914577 0.452187 -0.913635 0.463743 0.456857 0.455775 -0.924598 0.456357 -0.935161 0.470134 -0.954135 0.446136 0.450103 -0.919872 0.458068 0.451168 -0.947200 0.446448 0.449540 -0.908378 0.458288 0.460678 -0.921198 0.472431 0.470590 -0.939512 0.457995 0.447959 -0.923964 0.439914 0.467075 -0.933552 0.444907 0.447027 -0.920220 0.459871 0.457024 -0.918497 0.460788 0.478174 0.455341 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 4.2956 9.4063 9.4239 9.4137 8.7589 0.5276 0.5340 8.9146 0.5478 8.9136 0.5363 0.5431 0.5442 8.9246 0.5436 8.9352 0.5299 8.9541 0.5539 0.5499 8.9199 0.5419 0.5488 8.9472 0.5536 0.5505 8.9084 0.5417 0.5393 8.9212 0.5276 0.5294 8.9395 0.5420 0.5520 8.9240 0.5601 0.5329 8.9336 0.5551 0.5530 8.9202 0.5401 0.5430 8.9185 0.5392 0.5218 0.5447 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 0.7044 -0.4063 -0.4239 -0.4137 -0.7589 0.4724 0.4660 -0.9146 0.4522 -0.9136 0.4637 0.4569 0.4558 -0.9246 0.4564 -0.9352 0.4701 -0.9541 0.4461 0.4501 -0.9199 0.4581 0.4512 -0.9472 0.4464 0.4495 -0.9084 0.4583 0.4607 -0.9212 0.4724 0.4706 -0.9395 0.4580 0.4480 -0.9240 0.4399 0.4671 -0.9336 0.4449 0.4470 -0.9202 0.4599 0.4570 -0.9185 0.4608 0.4782 0.4553 3.6525 0.9922 0.9817 0.9858 1.8997 0.7958 0.8112 1.6241 0.7895 1.6263 0.8075 0.8177 0.7767 1.6576 0.8167 1.6725 0.8016 1.5847 0.8287 0.8243 1.6377 0.8207 0.8017 1.5941 0.8262 0.8251 1.6336 0.7760 0.8107 1.6735 0.8049 0.7908 1.6056 0.8061 0.8303 1.6146 0.8185 0.8016 1.6064 0.8203 0.8274 1.6220 0.8182 0.7750 1.6274 0.8178 0.7510 0.7822 3.6525 0.9922 0.9817 0.9858 1.8997 0.7958 0.8112 1.6241 0.7895 1.6263 0.8075 0.8177 0.7767 1.6576 0.8167 1.6725 0.8016 1.5847 0.8287 0.8243 1.6377 0.8207 0.8017 1.5941 0.8262 0.8251 1.6336 0.7760 0.8107 1.6735 0.8049 0.7908 1.6056 0.8061 0.8303 1.6146 0.8185 0.8016 1.6064 0.8203 0.8274 1.6220 0.8182 0.7750 1.6274 0.8178 0.7510 0.7822 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9611 0.8489 0.8869 0.8820 0.1165 0.1125 0.7421 0.6682 0.6340 0.1744 0.7664 0.6717 0.1479 0.6720 0.7777 0.1479 0.1339 0.1451 0.6824 0.1012 0.1231 0.6435 0.1261 0.1519 0.6815 0.6755 0.1785 0.6423 0.7433 0.1356 0.1742 0.6884 0.6781 0.1784 0.1477 0.7730 0.6797 0.6214 0.7034 0.1817 0.7089 0.6697 0.1598 0.7422 0.6841 0.1431 0.7172 0.6843 0.6388 0.7760 0.6396 0.7694 0 1 0 2 0 3 0 4 4 5 4 37 4 46 5 13 6 15 6 41 7 8 7 11 7 19 9 10 9 12 9 18 10 29 11 13 13 14 13 39 14 15 15 16 15 28 16 29 17 18 17 19 17 42 20 21 20 22 20 24 21 32 23 24 23 25 23 45 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 34 38 35 36 35 37 35 40 38 39 38 40 41 42 41 43 44 45 44 47 -0.023015087 -1467.754128487899 -3.33662 5.05661 1.71999 -2.97947 2.79834 -0.18113 28.26294 -28.36894 -0.10600 1.73274 4.40429 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:.5347,-.0534,-2.8422;.7939,.0351,-4.2137;1.2833,.9632,-2.1876;-.8296,.1997,-2.6053;.8482,-1.364,-2.3107;1.2166,-1.513,-.5052;.4657,.0903,2.7862;3.564,.202,.1511;3.2008,.7332,-.5643;1.7755,3.8703,1.2773;1.1241,3.2375,.9118;2.8829,-.4877,.2949;2.2831,4.1588,.5141;1.5387,-1.6609,.4055;.911,-1.1788,.9764;-.2004,-.1033,2.0794;-.1206,.64,1.4372;3.3627,1.8585,2.3473;2.837,2.6115,2.0094;3.4604,1.2667,1.5719;-2.8985,-1.338,-.805;-2.5035,-1.7394,.0071;-2.188,-.8122,-1.1901;-3.963,.876,.5661;-3.698,.0714,.0802;-3.5714,.7556,1.4565;-2.7726,.4817,3.0402;-3.1117,-.3866,3.2793;-1.8548,.3063,2.7531;.0979,1.9351,.3261;-.7897,2.199,-.033;.5758,1.5664,-.4285;-1.8634,-2.4151,1.4405;-1.2833,-1.6885,1.7165;-1.2498,-3.0942,1.0882;-1.0534,-3.4224,-2.2286;-1.819,-2.9399,-1.8904;-.3843,-2.7235,-2.352;-.0329,-4.1333,.2834;.6477,-3.4471,.3733;-.381,-3.9889,-.6199;1.6779,.4811,3.9068;2.3137,.9999,3.3516;2.1325,-.3481,4.0847;-2.2899,2.5834,-.656;-2.9254,1.9795,-.196;1.6891,-1.7008,-2.6383;-2.234,2.2324,-1.5506; 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 2051.6143549926 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 1.961e-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:.5347,-.0534,-2.8422;.7939,.0351,-4.2137;1.2833,.9632,-2.1876;-.8296,.1997,-2.6053;.8482,-1.364,-2.3107;1.2166,-1.513,-.5052;.4657,.0903,2.7862;3.564,.202,.1511;3.2008,.7332,-.5643;1.7755,3.8703,1.2773;1.1241,3.2375,.9118;2.8829,-.4877,.2949;2.2831,4.1588,.5141;1.5387,-1.6609,.4055;.911,-1.1788,.9764;-.2004,-.1033,2.0794;-.1206,.64,1.4372;3.3627,1.8585,2.3473;2.837,2.6115,2.0094;3.4604,1.2667,1.5719;-2.8985,-1.338,-.805;-2.5035,-1.7394,.0071;-2.188,-.8122,-1.1901;-3.963,.876,.5661;-3.698,.0714,.0802;-3.5714,.7556,1.4565;-2.7726,.4817,3.0402;-3.1117,-.3866,3.2793;-1.8548,.3063,2.7531;.0979,1.9351,.3261;-.7897,2.199,-.033;.5758,1.5664,-.4285;-1.8634,-2.4151,1.4405;-1.2833,-1.6885,1.7165;-1.2498,-3.0942,1.0882;-1.0534,-3.4224,-2.2286;-1.819,-2.9399,-1.8904;-.3843,-2.7235,-2.352;-.0329,-4.1333,.2834;.6477,-3.4471,.3733;-.381,-3.9889,-.6199;1.6779,.4811,3.9068;2.3137,.9999,3.3516;2.1325,-.3481,4.0847;-2.2899,2.5834,-.656;-2.9254,1.9795,-.196;1.6891,-1.7008,-2.6383;-2.234,2.2324,-1.5506; 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 3420 GEPOL Volume 2061.3335 GEPOL Surface-area 1511.4668 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89928986 2051.61435499 -3519.51364485 -6141.23457903 2621.72093417 -0.15783688 -2926.67139112 1458.77210126 2.00625676 91.000177280683 91.000177280683 182.000354561366 -94.283590641326 -8.212093632237 -102.495684273563 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 -681.4867 -681.4529 -681.2792 -530.2973 -530.1907 -530.1090 -530.0794 -530.0569 -530.0544 -530.0364 -530.0349 -529.9829 -529.9728 -529.9533 -529.8891 -529.8633 -529.7562 -529.6614 -191.7727 -35.3492 -34.0676 -34.0100 -30.5370 -30.3653 -30.2658 -30.1726 -30.1035 -30.0558 -29.9905 -29.9556 -29.8524 -29.8065 -29.6694 -29.5360 -29.4406 -29.3572 -29.3251 -17.1484 -16.1790 -15.9947 -15.9789 -15.9159 -15.8624 -15.8209 -15.7880 -15.7726 -15.7697 -15.7271 -15.6697 -15.6274 -15.5915 -15.5536 -15.5363 -14.9693 -14.8174 -13.3786 -13.2609 -12.9469 -12.7921 -12.7470 -12.6221 -12.5521 -12.5078 -12.4462 -12.3905 -12.2912 -12.1843 -12.1513 -12.0172 -11.9630 -11.8777 -11.7831 -11.7277 -11.4783 -11.2989 -10.8400 -10.1302 -10.0633 -10.0160 -9.9692 -9.9417 -9.9255 -9.9097 -9.8970 -9.8450 -9.8375 -9.8288 -9.8038 -9.7114 -9.6880 -9.6421 2.2975 3.4489 3.8309 3.9069 4.6200 4.7225 5.0575 5.3098 5.7173 6.0922 6.3706 6.4967 6.5787 7.0245 7.2753 7.7029 7.9075 8.1736 8.4992 8.7234 8.8118 8.9180 9.0103 9.1649 9.3189 9.4307 9.7088 9.7344 9.8500 9.9228 10.1670 10.3903 11.5161 12.9377 13.2859 14.2894 15.4452 21.8583 22.1572 22.4876 22.8678 23.0007 23.2878 23.3422 23.6718 23.7499 23.8356 24.0733 24.4130 24.5592 24.6849 24.8025 25.1416 25.3577 25.7915 25.8300 25.9410 26.0734 26.2820 26.4724 26.4998 26.6855 26.7514 27.1875 27.3367 27.4277 27.5776 27.8121 28.0352 28.0917 28.2438 28.6365 28.7143 28.8211 29.0178 29.1572 29.3222 29.7405 29.8117 30.3042 30.4094 30.5503 30.6468 31.0509 31.2876 31.4580 31.5668 31.6486 31.8289 31.9314 32.0476 32.3397 32.4683 32.4869 32.5846 32.7062 32.7162 33.0002 33.2468 33.4531 33.5760 33.8240 33.9039 34.5551 34.7689 34.8135 35.1130 35.2392 35.6286 35.7733 36.1644 36.5940 36.7547 37.1098 37.4949 37.5877 38.4029 38.8836 39.0452 39.5549 39.8863 40.3002 40.3832 40.9417 41.3162 42.4770 43.4513 44.3604 45.2764 46.2211 46.7685 47.2782 47.6661 47.8921 48.0569 48.1049 48.1146 48.2590 48.3207 48.3530 48.3895 48.4271 48.4690 48.5018 48.5246 48.5578 48.6588 48.7262 48.7424 48.7543 48.7893 48.8307 48.8424 48.8883 48.9050 48.9482 48.9660 49.0309 49.0518 49.1005 49.1464 49.2290 49.2595 49.3518 49.3611 49.4512 49.5657 49.5809 49.6362 49.7272 49.9365 50.2752 50.3981 50.7541 50.9320 51.0768 51.5576 51.8240 51.9887 52.6958 52.9532 53.1670 53.5264 53.7671 53.8139 54.0085 54.1454 54.6706 54.9047 55.3487 55.4084 55.5227 56.4534 56.9416 57.3680 63.3288 65.7400 66.6857 67.7491 67.8972 67.9460 68.1328 68.3047 68.5698 68.8515 69.1624 69.3189 69.8941 70.3137 70.7490 70.9992 71.3981 71.7344 72.9625 73.1327 73.5785 73.9443 74.4659 74.5887 74.7364 74.7761 75.1018 75.1570 75.3516 75.5924 75.6979 76.0932 76.4876 76.7999 84.8708 87.7451 88.9185 89.3670 270.8839 688.1379 689.1737 689.6300 690.0081 691.9714 692.9846 693.5183 693.7765 694.9890 695.7214 696.0762 696.3528 696.4826 696.6946 697.1761 890.2102 890.9903 898.8832 -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 0.705216 -0.406032 -0.423591 -0.414890 -0.758483 0.472167 0.466087 -0.914763 0.452085 -0.914503 0.464446 0.456818 0.456181 -0.923984 0.456260 -0.935819 0.470545 -0.954772 0.446779 0.449740 -0.920184 0.458012 0.451101 -0.947129 0.446359 0.449610 -0.909498 0.458115 0.461186 -0.922311 0.472518 0.471182 -0.939449 0.457830 0.448019 -0.923255 0.440016 0.466975 -0.933138 0.444873 0.447175 -0.920253 0.459927 0.457045 -0.918658 0.461034 0.478236 0.455176 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 4.2948 9.4060 9.4236 9.4149 8.7585 0.5278 0.5339 8.9148 0.5479 8.9145 0.5356 0.5432 0.5438 8.9240 0.5437 8.9358 0.5295 8.9548 0.5532 0.5503 8.9202 0.5420 0.5489 8.9471 0.5536 0.5504 8.9095 0.5419 0.5388 8.9223 0.5275 0.5288 8.9394 0.5422 0.5520 8.9233 0.5600 0.5330 8.9331 0.5551 0.5528 8.9203 0.5401 0.5430 8.9187 0.5390 0.5218 0.5448 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 0.7052 -0.4060 -0.4236 -0.4149 -0.7585 0.4722 0.4661 -0.9148 0.4521 -0.9145 0.4644 0.4568 0.4562 -0.9240 0.4563 -0.9358 0.4705 -0.9548 0.4468 0.4497 -0.9202 0.4580 0.4511 -0.9471 0.4464 0.4496 -0.9095 0.4581 0.4612 -0.9223 0.4725 0.4712 -0.9394 0.4578 0.4480 -0.9233 0.4400 0.4670 -0.9331 0.4449 0.4472 -0.9203 0.4599 0.4570 -0.9187 0.4610 0.4782 0.4552 3.6512 0.9927 0.9825 0.9842 1.9001 0.7959 0.8112 1.6237 0.7894 1.6256 0.8069 0.8177 0.7764 1.6582 0.8166 1.6720 0.8012 1.5844 0.8282 0.8246 1.6369 0.8207 0.8018 1.5943 0.8262 0.8251 1.6323 0.7761 0.8106 1.6726 0.8048 0.7907 1.6056 0.8063 0.8302 1.6154 0.8181 0.8016 1.6069 0.8201 0.8272 1.6221 0.8182 0.7749 1.6275 0.8175 0.7510 0.7826 3.6512 0.9927 0.9825 0.9842 1.9001 0.7959 0.8112 1.6237 0.7894 1.6256 0.8069 0.8177 0.7764 1.6582 0.8166 1.6720 0.8012 1.5844 0.8282 0.8246 1.6369 0.8207 0.8018 1.5943 0.8262 0.8251 1.6323 0.7761 0.8106 1.6726 0.8048 0.7907 1.6056 0.8063 0.8302 1.6154 0.8181 0.8016 1.6069 0.8201 0.8272 1.6221 0.8182 0.7749 1.6275 0.8175 0.7510 0.7826 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9614 0.8480 0.8847 0.8835 0.1163 0.1120 0.7418 0.6687 0.6332 0.1750 0.7667 0.6713 0.1475 0.6701 0.7772 0.1493 0.1351 0.1456 0.6831 0.1004 0.1222 0.6424 0.1282 0.1525 0.6796 0.6762 0.1791 0.6426 0.7432 0.1357 0.1740 0.6884 0.6775 0.1791 0.1483 0.7732 0.6774 0.6204 0.7013 0.1827 0.7093 0.6697 0.1597 0.7428 0.6847 0.1429 0.7179 0.6843 0.6382 0.7760 0.6386 0.7691 0 1 0 2 0 3 0 4 4 5 4 37 4 46 5 13 6 15 6 41 7 8 7 11 7 19 9 10 9 12 9 18 10 29 11 13 13 14 13 39 14 15 15 16 15 28 16 29 17 18 17 19 17 42 20 21 20 22 20 24 21 32 23 24 23 25 23 45 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 34 38 35 36 35 37 35 40 38 39 38 40 41 42 41 43 44 45 44 47 -0.023035881 -1467.754156470168 -3.23501 4.96309 1.72808 -3.01041 2.82561 -0.18481 28.30088 -28.41544 -0.11456 1.74170 4.42705 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:.5301,-.0501,-2.8429;.7924,.0405,-4.2135;1.2728,.97,-2.1863;-.8358,.1975,-2.609;.8473,-1.3591,-2.3105;1.2154,-1.5117,-.5039;.4658,.0919,2.7884;3.5603,.2063,.1458;3.1931,.7404,-.5655;1.7716,3.8608,1.2852;1.1216,3.2272,.9157;2.8804,-.4845,.2907;2.2761,4.1605,.5236;1.5393,-1.6591,.4062;.9115,-1.1784,.978;-.2014,-.1017,2.0825;-.1199,.6394,1.4374;3.3633,1.8557,2.3494;2.8342,2.6077,2.0123;3.461,1.2649,1.5732;-2.9009,-1.3406,-.8054;-2.5047,-1.7407,.0068;-2.1904,-.8173,-1.1939;-3.9565,.8795,.5641;-3.6939,.0736,.0791;-3.5641,.7605,1.4544;-2.7662,.4911,3.0373;-3.1088,-.3743,3.2818;-1.8482,.3107,2.7522;.0967,1.93,.3239;-.7905,2.1963,-.0353;.5734,1.5609,-.4316;-1.8634,-2.4144,1.4406;-1.2841,-1.6873,1.7169;-1.249,-3.0935,1.0895;-1.0486,-3.4256,-2.2266;-1.8166,-2.9459,-1.8904;-.3822,-2.724,-2.3497;-.0319,-4.1342,.2872;.649,-3.4484,.3774;-.3786,-3.9906,-.6167;1.6796,.4768,3.9075;2.3161,.9954,3.3527;2.1323,-.3541,4.0826;-2.2862,2.5826,-.6634;-2.9221,1.98,-.2017;1.687,-1.6964,-2.6406;-2.2276,2.2273,-1.5562; 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 2052.1909777873 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 1.959e-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 0.033 sec Total time needed 0.061 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:.5301,-.0501,-2.8429;.7924,.0405,-4.2135;1.2728,.97,-2.1863;-.8358,.1975,-2.609;.8473,-1.3591,-2.3105;1.2154,-1.5117,-.5039;.4658,.0919,2.7884;3.5603,.2063,.1458;3.1931,.7404,-.5655;1.7716,3.8608,1.2852;1.1216,3.2272,.9157;2.8804,-.4845,.2907;2.2761,4.1605,.5236;1.5393,-1.6591,.4062;.9115,-1.1784,.978;-.2014,-.1017,2.0825;-.1199,.6394,1.4374;3.3633,1.8557,2.3494;2.8342,2.6077,2.0123;3.461,1.2649,1.5732;-2.9009,-1.3406,-.8054;-2.5047,-1.7407,.0068;-2.1904,-.8173,-1.1939;-3.9565,.8795,.5641;-3.6939,.0736,.0791;-3.5641,.7605,1.4544;-2.7662,.4911,3.0373;-3.1088,-.3743,3.2818;-1.8482,.3107,2.7522;.0967,1.93,.3239;-.7905,2.1963,-.0353;.5734,1.5609,-.4316;-1.8634,-2.4144,1.4406;-1.2841,-1.6873,1.7169;-1.249,-3.0935,1.0895;-1.0486,-3.4256,-2.2266;-1.8166,-2.9459,-1.8904;-.3822,-2.724,-2.3497;-.0319,-4.1342,.2872;.649,-3.4484,.3774;-.3786,-3.9906,-.6167;1.6796,.4768,3.9075;2.3161,.9954,3.3527;2.1323,-.3541,4.0826;-2.2862,2.5826,-.6634;-2.9221,1.98,-.2017;1.687,-1.6964,-2.6406;-2.2276,2.2273,-1.5562; 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 3420 GEPOL Volume 2061.2460 GEPOL Surface-area 1510.7907 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89942325 2052.19097779 -3520.09040104 -6142.39060226 2622.30020123 -0.15780223 -2926.66629085 1458.76686760 2.00626046 91.000182643077 91.000182643077 182.000365286154 -94.283065005849 -8.212236295857 -102.495301301706 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 -681.4961 -681.4515 -681.2834 -530.2965 -530.1927 -530.1101 -530.0695 -530.0532 -530.0478 -530.0326 -530.0317 -529.9883 -529.9798 -529.9530 -529.8888 -529.8656 -529.7558 -529.6559 -191.7747 -35.3523 -34.0695 -34.0143 -30.5361 -30.3652 -30.2634 -30.1704 -30.1021 -30.0528 -29.9888 -29.9511 -29.8519 -29.8041 -29.6702 -29.5327 -29.4375 -29.3559 -29.3188 -17.1527 -16.1791 -15.9962 -15.9814 -15.9158 -15.8633 -15.8203 -15.7877 -15.7714 -15.7690 -15.7264 -15.6683 -15.6274 -15.5916 -15.5478 -15.5363 -14.9722 -14.8193 -13.3833 -13.2609 -12.9493 -12.7932 -12.7465 -12.6242 -12.5528 -12.5086 -12.4464 -12.3887 -12.2911 -12.1825 -12.1487 -12.0133 -11.9606 -11.8781 -11.7848 -11.7288 -11.4748 -11.3003 -10.8428 -10.1282 -10.0635 -10.0154 -9.9685 -9.9411 -9.9231 -9.9078 -9.8935 -9.8431 -9.8393 -9.8283 -9.8009 -9.7121 -9.6873 -9.6382 2.2987 3.4502 3.8319 3.9081 4.6213 4.7205 5.0568 5.3083 5.7221 6.0969 6.3730 6.4950 6.5790 7.0297 7.2767 7.7076 7.9041 8.1784 8.5055 8.7259 8.8133 8.9239 9.0164 9.1643 9.3214 9.4343 9.7136 9.7404 9.8592 9.9254 10.1733 10.4001 11.5156 12.9429 13.2779 14.2948 15.4397 21.8514 22.1531 22.4876 22.8649 22.9998 23.2936 23.3456 23.6729 23.7446 23.8323 24.0734 24.4138 24.5581 24.6838 24.7971 25.1426 25.3575 25.7937 25.8238 25.9391 26.0610 26.2776 26.4697 26.4952 26.6861 26.7523 27.1890 27.3349 27.4326 27.5764 27.8126 28.0421 28.0890 28.2380 28.6371 28.7130 28.8174 29.0197 29.1562 29.3191 29.7391 29.8114 30.3116 30.4162 30.5503 30.6483 31.0537 31.2846 31.4562 31.5732 31.6466 31.8325 31.9319 32.0521 32.3452 32.4659 32.5023 32.5890 32.7075 32.7342 33.0073 33.2539 33.4577 33.5827 33.8293 33.9079 34.5511 34.7740 34.8119 35.1119 35.2372 35.6291 35.7751 36.1644 36.5932 36.7541 37.1285 37.5095 37.5927 38.4325 38.8861 39.0421 39.5440 39.8820 40.2986 40.3755 40.9456 41.3111 42.4800 43.4597 44.3603 45.2617 46.2199 46.7598 47.2817 47.6678 47.8929 48.0540 48.1055 48.1159 48.2606 48.3252 48.3533 48.3955 48.4342 48.4705 48.5047 48.5291 48.5592 48.6587 48.7261 48.7442 48.7539 48.7907 48.8333 48.8465 48.8894 48.9083 48.9505 48.9658 49.0310 49.0562 49.1003 49.1502 49.2296 49.2649 49.3527 49.3666 49.4491 49.5685 49.5841 49.6363 49.7385 49.9408 50.2809 50.3934 50.7494 50.9284 51.0748 51.5591 51.8239 51.9852 52.7214 52.9518 53.1617 53.5176 53.7658 53.8128 54.0054 54.1406 54.6769 54.9019 55.3433 55.4026 55.5206 56.4510 56.9373 57.3593 63.3440 65.7160 66.6634 67.7614 67.9186 67.9566 68.1370 68.3158 68.5720 68.8593 69.1638 69.3255 69.8847 70.3085 70.7695 71.0423 71.4222 71.7384 72.9646 73.1617 73.5752 73.9727 74.4805 74.6017 74.7372 74.7846 75.1099 75.1643 75.3583 75.6006 75.7133 76.1096 76.5031 76.8286 84.8796 87.7344 88.9189 89.3703 270.8881 688.1512 689.1787 689.6459 690.0191 691.9715 692.9802 693.5443 693.7753 694.9917 695.7385 696.0911 696.3572 696.4966 696.7084 697.2060 890.2009 890.9860 898.8675 -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 0.705432 -0.405878 -0.423757 -0.414901 -0.758206 0.472098 0.466147 -0.914859 0.452039 -0.914776 0.464735 0.456790 0.456327 -0.923651 0.456209 -0.936007 0.470741 -0.954923 0.446971 0.449531 -0.920284 0.457944 0.451006 -0.947259 0.446325 0.449701 -0.909981 0.457960 0.461437 -0.922968 0.472506 0.471548 -0.939473 0.457756 0.448027 -0.922925 0.440098 0.466944 -0.933004 0.444877 0.447291 -0.920296 0.459928 0.457044 -0.918727 0.461155 0.478257 0.455050 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 4.2946 9.4059 9.4238 9.4149 8.7582 0.5279 0.5339 8.9149 0.5480 8.9148 0.5353 0.5432 0.5437 8.9237 0.5438 8.9360 0.5293 8.9549 0.5530 0.5505 8.9203 0.5421 0.5490 8.9473 0.5537 0.5503 8.9100 0.5420 0.5386 8.9230 0.5275 0.5285 8.9395 0.5422 0.5520 8.9229 0.5599 0.5331 8.9330 0.5551 0.5527 8.9203 0.5401 0.5430 8.9187 0.5388 0.5217 0.5449 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 0.7054 -0.4059 -0.4238 -0.4149 -0.7582 0.4721 0.4661 -0.9149 0.4520 -0.9148 0.4647 0.4568 0.4563 -0.9237 0.4562 -0.9360 0.4707 -0.9549 0.4470 0.4495 -0.9203 0.4579 0.4510 -0.9473 0.4463 0.4497 -0.9100 0.4580 0.4614 -0.9230 0.4725 0.4715 -0.9395 0.4578 0.4480 -0.9229 0.4401 0.4669 -0.9330 0.4449 0.4473 -0.9203 0.4599 0.4570 -0.9187 0.4612 0.4783 0.4551 3.6507 0.9929 0.9826 0.9843 1.9003 0.7960 0.8111 1.6235 0.7895 1.6256 0.8066 0.8177 0.7763 1.6585 0.8166 1.6719 0.8010 1.5844 0.8280 0.8248 1.6365 0.8207 0.8019 1.5942 0.8263 0.8251 1.6319 0.7762 0.8105 1.6721 0.8049 0.7906 1.6055 0.8063 0.8302 1.6158 0.8179 0.8016 1.6071 0.8200 0.8271 1.6221 0.8182 0.7749 1.6275 0.8174 0.7510 0.7829 3.6507 0.9929 0.9826 0.9843 1.9003 0.7960 0.8111 1.6235 0.7895 1.6256 0.8066 0.8177 0.7763 1.6585 0.8166 1.6719 0.8010 1.5844 0.8280 0.8248 1.6365 0.8207 0.8019 1.5942 0.8263 0.8251 1.6319 0.7762 0.8105 1.6721 0.8049 0.7906 1.6055 0.8063 0.8302 1.6158 0.8179 0.8016 1.6071 0.8200 0.8271 1.6221 0.8182 0.7749 1.6275 0.8174 0.7510 0.7829 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9616 0.8468 0.8843 0.8844 0.1160 0.1117 0.7418 0.6691 0.6328 0.1753 0.7668 0.6712 0.1473 0.6692 0.7771 0.1501 0.1356 0.1457 0.6835 0.1218 0.6418 0.1294 0.1527 0.6787 0.6766 0.1794 0.6428 0.7432 0.1358 0.1739 0.6884 0.6770 0.1795 0.1488 0.7734 0.6761 0.6199 0.7000 0.1833 0.7094 0.6697 0.1597 0.7431 0.6849 0.1429 0.7182 0.6842 0.6379 0.7759 0.6381 0.7690 0 1 0 2 0 3 0 4 4 5 4 37 4 46 5 13 6 15 6 41 7 8 7 11 7 19 9 10 9 12 9 18 10 29 11 13 13 14 14 15 15 16 15 28 16 29 17 18 17 19 17 42 20 21 20 22 20 24 21 32 23 24 23 25 23 45 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 34 38 35 36 35 37 35 40 38 39 38 40 41 42 41 43 44 45 44 47 -0.023050056 -1467.754172194049 -3.19140 4.91645 1.72505 -3.04387 2.84879 -0.19508 28.30900 -28.42813 -0.11912 1.74013 4.42306 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:.5301,-.0501,-2.8429;.7924,.0405,-4.2135;1.2728,.97,-2.1863;-.8358,.1975,-2.609;.8473,-1.3591,-2.3105;1.2154,-1.5117,-.5039;.4658,.0919,2.7884;3.5603,.2063,.1458;3.1931,.7404,-.5655;1.7716,3.8608,1.2852;1.1216,3.2272,.9157;2.8804,-.4845,.2907;2.2761,4.1605,.5236;1.5393,-1.6591,.4062;.9115,-1.1784,.978;-.2014,-.1017,2.0825;-.1199,.6394,1.4374;3.3633,1.8557,2.3494;2.8342,2.6077,2.0123;3.461,1.2649,1.5732;-2.9009,-1.3406,-.8054;-2.5047,-1.7407,.0068;-2.1904,-.8173,-1.1939;-3.9565,.8795,.5641;-3.6939,.0736,.0791;-3.5641,.7605,1.4544;-2.7662,.4911,3.0373;-3.1088,-.3743,3.2818;-1.8482,.3107,2.7522;.0967,1.93,.3239;-.7905,2.1963,-.0353;.5734,1.5609,-.4316;-1.8634,-2.4144,1.4406;-1.2841,-1.6873,1.7169;-1.249,-3.0935,1.0895;-1.0486,-3.4256,-2.2266;-1.8166,-2.9459,-1.8904;-.3822,-2.724,-2.3497;-.0319,-4.1342,.2872;.649,-3.4484,.3774;-.3786,-3.9906,-.6167;1.6796,.4768,3.9075;2.3161,.9954,3.3527;2.1323,-.3541,4.0826;-2.2862,2.5826,-.6634;-2.9221,1.98,-.2017;1.687,-1.6964,-2.6406;-2.2276,2.2273,-1.5562; 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 2052.1909777873 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 1.959e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.082 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:.5301,-.0501,-2.8429;.7924,.0405,-4.2135;1.2728,.97,-2.1863;-.8358,.1975,-2.609;.8473,-1.3591,-2.3105;1.2154,-1.5117,-.5039;.4658,.0919,2.7884;3.5603,.2063,.1458;3.1931,.7404,-.5655;1.7716,3.8608,1.2852;1.1216,3.2272,.9157;2.8804,-.4845,.2907;2.2761,4.1605,.5236;1.5393,-1.6591,.4062;.9115,-1.1784,.978;-.2014,-.1017,2.0825;-.1199,.6394,1.4374;3.3633,1.8557,2.3494;2.8342,2.6077,2.0123;3.461,1.2649,1.5732;-2.9009,-1.3406,-.8054;-2.5047,-1.7407,.0068;-2.1904,-.8173,-1.1939;-3.9565,.8795,.5641;-3.6939,.0736,.0791;-3.5641,.7605,1.4544;-2.7662,.4911,3.0373;-3.1088,-.3743,3.2818;-1.8482,.3107,2.7522;.0967,1.93,.3239;-.7905,2.1963,-.0353;.5734,1.5609,-.4316;-1.8634,-2.4144,1.4406;-1.2841,-1.6873,1.7169;-1.249,-3.0935,1.0895;-1.0486,-3.4256,-2.2266;-1.8166,-2.9459,-1.8904;-.3822,-2.724,-2.3497;-.0319,-4.1342,.2872;.649,-3.4484,.3774;-.3786,-3.9906,-.6167;1.6796,.4768,3.9075;2.3161,.9954,3.3527;2.1323,-.3541,4.0826;-2.2862,2.5826,-.6634;-2.9221,1.98,-.2017;1.687,-1.6964,-2.6406;-2.2276,2.2273,-1.5562; 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 3420 GEPOL Volume 2061.2460 GEPOL Surface-area 1510.7907 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89944122 2052.19097779 -3520.09041900 -6142.39184760 2622.30142860 -0.15780327 -2926.66753105 1458.76808983 2.00625963 91.000182636794 91.000182636794 182.000365273588 -94.283100576507 -8.212238082476 -102.495338658983 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 -681.4923 -681.4520 -681.2827 -530.2965 -530.1926 -530.1096 -530.0734 -530.0557 -530.0511 -530.0336 -530.0335 -529.9878 -529.9827 -529.9530 -529.8887 -529.8653 -529.7553 -529.6603 -191.7746 -35.3519 -34.0691 -34.0137 -30.5366 -30.3654 -30.2639 -30.1711 -30.1027 -30.0535 -29.9893 -29.9520 -29.8522 -29.8046 -29.6702 -29.5332 -29.4379 -29.3563 -29.3200 -17.1524 -16.1791 -15.9966 -15.9819 -15.9164 -15.8642 -15.8208 -15.7883 -15.7718 -15.7690 -15.7267 -15.6684 -15.6276 -15.5918 -15.5488 -15.5366 -14.9717 -14.8191 -13.3835 -13.2608 -12.9496 -12.7933 -12.7468 -12.6242 -12.5529 -12.5087 -12.4467 -12.3892 -12.2913 -12.1827 -12.1491 -12.0136 -11.9610 -11.8786 -11.7845 -11.7288 -11.4751 -11.2998 -10.8426 -10.1283 -10.0638 -10.0158 -9.9688 -9.9415 -9.9238 -9.9084 -9.8942 -9.8437 -9.8394 -9.8284 -9.8016 -9.7122 -9.6875 -9.6395 2.2986 3.4500 3.8317 3.9079 4.6211 4.7201 5.0568 5.3082 5.7218 6.0967 6.3728 6.4949 6.5788 7.0294 7.2766 7.7074 7.9040 8.1782 8.5054 8.7256 8.8130 8.9236 9.0161 9.1640 9.3212 9.4340 9.7133 9.7402 9.8586 9.9249 10.1729 10.3997 11.5157 12.9430 13.2781 14.2949 15.4397 21.8511 22.1528 22.4874 22.8646 22.9997 23.2935 23.3454 23.6728 23.7438 23.8317 24.0732 24.4136 24.5579 24.6837 24.7970 25.1425 25.3571 25.7933 25.8233 25.9388 26.0602 26.2773 26.4695 26.4949 26.6858 26.7520 27.1885 27.3344 27.4322 27.5761 27.8121 28.0418 28.0887 28.2378 28.6369 28.7129 28.8173 29.0192 29.1560 29.3186 29.7388 29.8113 30.3113 30.4161 30.5502 30.6480 31.0533 31.2843 31.4561 31.5727 31.6463 31.8323 31.9318 32.0517 32.3449 32.4657 32.5018 32.5886 32.7073 32.7339 33.0070 33.2536 33.4576 33.5827 33.8291 33.9075 34.5509 34.7737 34.8118 35.1119 35.2371 35.6288 35.7747 36.1643 36.5933 36.7538 37.1285 37.5095 37.5927 38.4325 38.8859 39.0420 39.5440 39.8820 40.2983 40.3751 40.9452 41.3108 42.4798 43.4594 44.3604 45.2620 46.2199 46.7600 47.2815 47.6673 47.8926 48.0538 48.1053 48.1158 48.2602 48.3248 48.3531 48.3949 48.4338 48.4702 48.5045 48.5287 48.5585 48.6583 48.7258 48.7438 48.7537 48.7903 48.8330 48.8457 48.8887 48.9080 48.9501 48.9654 49.0308 49.0553 49.1003 49.1498 49.2293 49.2647 49.3526 49.3662 49.4482 49.5679 49.5839 49.6362 49.7382 49.9407 50.2809 50.3932 50.7491 50.9282 51.0745 51.5589 51.8236 51.9850 52.7214 52.9515 53.1615 53.5174 53.7655 53.8124 54.0052 54.1401 54.6766 54.9017 55.3429 55.4021 55.5201 56.4509 56.9373 57.3589 63.3442 65.7161 66.6635 67.7612 67.9183 67.9564 68.1370 68.3155 68.5714 68.8589 69.1637 69.3252 69.8844 70.3083 70.7693 71.0421 71.4212 71.7384 72.9644 73.1613 73.5751 73.9720 74.4803 74.6012 74.7364 74.7843 75.1095 75.1641 75.3580 75.6000 75.7128 76.1092 76.5029 76.8282 84.8797 87.7347 88.9189 89.3705 270.8882 688.1504 689.1770 689.6444 690.0180 691.9706 692.9793 693.5425 693.7750 694.9916 695.7377 696.0905 696.3564 696.4953 696.7064 697.2050 890.2028 890.9864 898.8686 -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 0.705411 -0.405872 -0.423722 -0.414912 -0.758194 0.472088 0.466170 -0.914873 0.452036 -0.914827 0.464740 0.456796 0.456360 -0.923630 0.456216 -0.936070 0.470763 -0.954991 0.447002 0.449554 -0.920342 0.457956 0.451031 -0.947248 0.446321 0.449704 -0.910060 0.457983 0.461466 -0.922991 0.472514 0.471568 -0.939464 0.457757 0.448020 -0.922898 0.440105 0.466929 -0.932987 0.444876 0.447292 -0.920295 0.459941 0.457044 -0.918763 0.461176 0.478261 0.455057 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 4.2946 9.4059 9.4237 9.4149 8.7582 0.5279 0.5338 8.9149 0.5480 8.9148 0.5353 0.5432 0.5436 8.9236 0.5438 8.9361 0.5292 8.9550 0.5530 0.5504 8.9203 0.5420 0.5490 8.9472 0.5537 0.5503 8.9101 0.5420 0.5385 8.9230 0.5275 0.5284 8.9395 0.5422 0.5520 8.9229 0.5599 0.5331 8.9330 0.5551 0.5527 8.9203 0.5401 0.5430 8.9188 0.5388 0.5217 0.5449 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 0.7054 -0.4059 -0.4237 -0.4149 -0.7582 0.4721 0.4662 -0.9149 0.4520 -0.9148 0.4647 0.4568 0.4564 -0.9236 0.4562 -0.9361 0.4708 -0.9550 0.4470 0.4496 -0.9203 0.4580 0.4510 -0.9472 0.4463 0.4497 -0.9101 0.4580 0.4615 -0.9230 0.4725 0.4716 -0.9395 0.4578 0.4480 -0.9229 0.4401 0.4669 -0.9330 0.4449 0.4473 -0.9203 0.4599 0.4570 -0.9188 0.4612 0.4783 0.4551 3.6507 0.9929 0.9826 0.9842 1.9004 0.7960 0.8111 1.6234 0.7895 1.6255 0.8066 0.8177 0.7763 1.6585 0.8166 1.6718 0.8009 1.5843 0.8280 0.8248 1.6364 0.8207 0.8019 1.5942 0.8263 0.8251 1.6318 0.7762 0.8104 1.6721 0.8049 0.7906 1.6055 0.8063 0.8302 1.6158 0.8179 0.8016 1.6071 0.8200 0.8271 1.6221 0.8182 0.7749 1.6275 0.8174 0.7510 0.7829 3.6507 0.9929 0.9826 0.9842 1.9004 0.7960 0.8111 1.6234 0.7895 1.6255 0.8066 0.8177 0.7763 1.6585 0.8166 1.6718 0.8009 1.5843 0.8280 0.8248 1.6364 0.8207 0.8019 1.5942 0.8263 0.8251 1.6318 0.7762 0.8104 1.6721 0.8049 0.7906 1.6055 0.8063 0.8302 1.6158 0.8179 0.8016 1.6071 0.8200 0.8271 1.6221 0.8182 0.7749 1.6275 0.8174 0.7510 0.7829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9616 0.8468 0.8842 0.8844 0.1160 0.1117 0.7418 0.6691 0.6328 0.1754 0.7668 0.6712 0.1473 0.6691 0.7770 0.1501 0.1356 0.1457 0.6836 0.1217 0.6418 0.1295 0.1527 0.6786 0.6766 0.1794 0.6427 0.7432 0.1358 0.1739 0.6884 0.6769 0.1795 0.1488 0.7734 0.6760 0.6198 0.6999 0.1833 0.7094 0.6697 0.1597 0.7431 0.6849 0.1429 0.7183 0.6842 0.6379 0.7759 0.6381 0.7690 0 1 0 2 0 3 0 4 4 5 4 37 4 46 5 13 6 15 6 41 7 8 7 11 7 19 9 10 9 12 9 18 10 29 11 13 13 14 14 15 15 16 15 28 16 29 17 18 17 19 17 42 20 21 20 22 20 24 21 32 23 24 23 25 23 45 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 34 38 35 36 35 37 35 40 38 39 38 40 41 42 41 43 44 45 44 47 -0.023050056 -1467.754190160343 -3.19140 4.91661 1.72521 -3.04387 2.84848 -0.19540 28.30900 -28.42835 -0.11935 1.74034 4.42358