Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9222,-1.74,-.0815;2.2792,-1.537,-.3022;.1936,-1.1515,-1.1235;.6253,-3.0943,-.0057;.5834,-1.1168,1.233;.88,-.103,1.3674;-.3887,-1.2075,1.5561;-.0765,1.2217,-1.9395;-2.045,-.5405,-1.7512;-1.8042,-1.2604,2.0705;-2.2617,-.4961,1.642;1.2628,1.2328,1.561;.4756,1.7853,1.3074;-1.7661,-1.0375,3.0077;1.9175,1.4189,.8555;.259,2.1223,-1.8781;1.1714,2.0129,-1.5582;-2.8182,.0357,-1.7767;-2.516,.8145,-2.257;-.7924,2.6831,.6623;-.5075,2.5803,-.2678;-1.5682,2.0953,.7438;2.8228,1.7254,-.6674;3.5133,2.3964,-.6202;3.2743,.916,-.9309;-2.8736,.8425,.7966;-2.9295,.5624,-.1484;-3.761,1.1233,1.044; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.1192848887 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9222,-1.74,-.0815;2.2792,-1.537,-.3022;.1936,-1.1515,-1.1235;.6253,-3.0943,-.0057;.5834,-1.1168,1.233;.88,-.103,1.3674;-.3887,-1.2075,1.5561;-.0765,1.2217,-1.9395;-2.045,-.5405,-1.7512;-1.8042,-1.2604,2.0705;-2.2617,-.4961,1.642;1.2628,1.2328,1.561;.4756,1.7853,1.3074;-1.7661,-1.0375,3.0077;1.9175,1.4189,.8555;.259,2.1223,-1.8781;1.1714,2.0129,-1.5582;-2.8182,.0357,-1.7767;-2.516,.8145,-2.257;-.7924,2.6831,.6623;-.5075,2.5803,-.2678;-1.5682,2.0953,.7438;2.8228,1.7254,-.6674;3.5133,2.3964,-.6202;3.2743,.916,-.9309;-2.8736,.8425,.7966;-2.9295,.5624,-.1484;-3.761,1.1233,1.044; 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 2006 GEPOL Volume 1273.9380 GEPOL Surface-area 943.5794 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31168638 937.11928489 -1871.43097127 -3162.34625867 1290.91528740 -0.09116771 -1862.82518114 928.51349476 2.00624460 55.999967558601 55.999967558601 111.999935117203 -59.251931859498 -5.081080205839 -64.333012065337 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6401 -681.5385 -681.5140 -530.9760 -530.8504 -530.6410 -530.5351 -530.5004 -530.3242 -530.1938 -529.8839 -192.1586 -35.6092 -34.2892 -34.2758 -31.3227 -30.8103 -30.7667 -30.4601 -30.3169 -30.1320 -29.9995 -29.5919 -17.6283 -17.1859 -16.4457 -16.4355 -16.2354 -16.1705 -16.0844 -16.0159 -15.8801 -15.7369 -15.2289 -14.9467 -13.5780 -13.3610 -13.1455 -12.8719 -12.8401 -12.5169 -12.4674 -12.3607 -12.1307 -12.0412 -11.8457 -11.7223 -11.4625 -11.2169 -10.6153 -10.4524 -10.3854 -10.3473 -10.1692 -10.0608 -9.8096 2.4404 3.4231 3.9738 4.8581 5.3213 5.7109 5.9425 6.1344 6.8213 7.0773 7.5432 7.8055 8.1341 8.2311 8.6852 9.1638 9.3019 9.6816 10.2612 10.6695 11.6607 12.9327 13.7909 14.9152 21.6239 22.7255 22.7870 22.8261 23.0449 23.3268 23.9544 24.5135 24.8879 25.0978 25.2248 25.7725 25.8448 25.9695 26.4841 26.8574 27.2524 27.4494 27.9022 28.0867 28.2874 28.9340 29.2964 29.6990 29.9953 30.1625 30.5792 30.8267 31.1256 31.5005 31.7088 31.7840 31.8396 32.2803 32.5442 32.6817 32.9020 33.1994 33.5104 33.7344 33.8810 34.1367 34.6415 35.1023 35.1504 36.2577 36.4125 36.5431 37.0080 37.2634 37.5250 38.2161 39.0375 39.9498 40.5140 41.3324 42.3614 45.1929 46.1735 46.4225 47.2451 47.5490 47.6226 47.9070 47.9534 48.0425 48.0651 48.1034 48.1568 48.1978 48.2394 48.4067 48.4573 48.5644 48.6006 48.7357 48.7889 48.8752 49.0356 49.2398 49.2918 49.3810 49.8715 51.0204 51.2961 51.5578 52.4147 52.5899 52.9254 53.1197 53.9296 54.5316 54.9550 55.6913 56.7009 60.6998 65.0597 65.0994 66.5987 67.1999 67.4703 68.6346 69.3558 69.6401 69.7934 70.2076 71.2618 72.4303 72.5927 73.6353 74.1211 74.7622 75.3154 75.9556 77.1882 80.8585 82.6283 87.9032 88.9421 89.1280 270.4393 687.0559 687.6911 691.3054 692.4598 693.5986 695.7583 696.9596 698.9820 890.4691 891.1462 899.0970 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.702936 -0.399393 -0.403660 -0.395982 -0.820911 0.526412 0.522438 0.454207 0.468348 -0.905126 0.479191 -0.939648 0.465832 0.473331 0.471816 -0.906623 0.461125 -0.870512 0.475972 -0.942096 0.448267 0.458090 -0.851605 0.484158 0.480741 -0.891263 0.478016 0.475940 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2971 9.3994 9.4037 9.3960 8.8209 0.4736 0.4776 0.5458 0.5317 8.9051 0.5208 8.9396 0.5342 0.5267 0.5282 8.9066 0.5389 8.8705 0.5240 8.9421 0.5517 0.5419 8.8516 0.5158 0.5193 8.8913 0.5220 0.5241 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7029 -0.3994 -0.4037 -0.3960 -0.8209 0.5264 0.5224 0.4542 0.4683 -0.9051 0.4792 -0.9396 0.4658 0.4733 0.4718 -0.9066 0.4611 -0.8705 0.4760 -0.9421 0.4483 0.4581 -0.8516 0.4842 0.4807 -0.8913 0.4780 0.4759 3.6644 0.9958 1.0013 1.0008 1.8072 0.7398 0.7494 0.7906 0.7768 1.6653 0.7940 1.6308 0.8144 0.7611 0.7989 1.6325 0.8053 1.6873 0.7593 1.6059 0.8236 0.8128 1.7458 0.7506 0.7571 1.7088 0.7931 0.7587 3.6644 0.9958 1.0013 1.0008 1.8072 0.7398 0.7494 0.7906 0.7768 1.6653 0.7940 1.6308 0.8144 0.7611 0.7989 1.6325 0.8053 1.6873 0.7593 1.6059 0.8236 0.8128 1.7458 0.7506 0.7571 1.7088 0.7931 0.7587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9513 0.9177 0.9689 0.7756 0.4617 0.5126 0.2714 0.2303 0.7596 0.7467 0.6374 0.7607 0.1541 0.6249 0.6698 0.1881 0.1260 0.7013 0.1380 0.1027 0.7570 0.1585 0.6854 0.6863 0.1261 0.7492 0.7451 0.6320 0.7569 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 14 22 15 16 15 20 16 22 17 18 17 26 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011544187 -934.230448410363 -10.25883 9.31587 -0.94296 20.28046 -17.57228 2.70818 3.01280 -3.12746 -0.11466 2.86994 7.29481 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9197,-1.7378,-.0827;2.2767,-1.5374,-.3039;.1897,-1.1442,-1.1218;.6206,-3.0914,-.0104;.5827,-1.116,1.2342;.8802,-.1023,1.3691;-.3897,-1.2066,1.5572;-.0765,1.2245,-1.9411;-2.0351,-.5405,-1.7456;-1.8054,-1.2613,2.0689;-2.2627,-.4957,1.6435;1.2623,1.2334,1.5626;.4754,1.7861,1.3082;-1.7706,-1.0431,3.0072;1.9174,1.4191,.8573;.2587,2.1246,-1.8773;1.1715,2.0138,-1.5602;-2.8114,.0299,-1.7737;-2.5129,.807,-2.2583;-.7916,2.6841,.6631;-.5066,2.5815,-.2668;-1.5674,2.0965,.7448;2.8217,1.7237,-.6683;3.5119,2.3945,-.6265;3.2714,.9139,-.9323;-2.8724,.8433,.7973;-2.925,.5614,-.1472;-3.7609,1.1232,1.0415; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.4639897708 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9197,-1.7378,-.0827;2.2767,-1.5374,-.3039;.1897,-1.1442,-1.1218;.6206,-3.0914,-.0104;.5827,-1.116,1.2342;.8802,-.1023,1.3691;-.3897,-1.2066,1.5572;-.0765,1.2245,-1.9411;-2.0351,-.5405,-1.7456;-1.8054,-1.2613,2.0689;-2.2627,-.4957,1.6435;1.2623,1.2334,1.5626;.4754,1.7861,1.3082;-1.7706,-1.0431,3.0072;1.9174,1.4191,.8573;.2587,2.1246,-1.8773;1.1715,2.0138,-1.5602;-2.8114,.0299,-1.7737;-2.5129,.807,-2.2583;-.7916,2.6841,.6631;-.5066,2.5815,-.2668;-1.5674,2.0965,.7448;2.8217,1.7237,-.6683;3.5119,2.3945,-.6265;3.2714,.9139,-.9323;-2.8724,.8433,.7973;-2.925,.5614,-.1472;-3.7609,1.1232,1.0415; 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 2006 GEPOL Volume 1273.6497 GEPOL Surface-area 942.8247 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31181143 937.46398977 -1871.77580120 -3163.03536416 1291.25956296 -0.09097012 -1862.83315384 928.52134241 2.00623623 55.999966537935 55.999966537935 111.999933075869 -59.252753255325 -5.081159637936 -64.333912893262 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6492 -681.5460 -681.5190 -530.9697 -530.8499 -530.6408 -530.5354 -530.5024 -530.3265 -530.1956 -529.8841 -192.1639 -35.6131 -34.2947 -34.2812 -31.3176 -30.8154 -30.7729 -30.4664 -30.3208 -30.1383 -30.0011 -29.5940 -17.6245 -17.1829 -16.4528 -16.4411 -16.2399 -16.1717 -16.0842 -16.0185 -15.8811 -15.7403 -15.2338 -14.9506 -13.5812 -13.3626 -13.1496 -12.8768 -12.8453 -12.5210 -12.4706 -12.3620 -12.1340 -12.0460 -11.8493 -11.7232 -11.4681 -11.2155 -10.6167 -10.4544 -10.3872 -10.3476 -10.1694 -10.0631 -9.8106 2.4451 3.4271 3.9769 4.8595 5.3284 5.7152 5.9482 6.1374 6.8272 7.0777 7.5432 7.8061 8.1459 8.2358 8.6880 9.1675 9.3051 9.6811 10.2662 10.6701 11.6457 12.9250 13.7929 14.9084 21.6209 22.7263 22.7817 22.8272 23.0450 23.3268 23.9613 24.5179 24.8880 25.0951 25.2268 25.7694 25.8438 25.9783 26.4905 26.8610 27.2548 27.4576 27.9110 28.0899 28.2913 28.9319 29.2944 29.6981 30.0097 30.1612 30.5865 30.8267 31.1248 31.5030 31.7074 31.7850 31.8458 32.2821 32.5432 32.6794 32.9026 33.1980 33.5112 33.7300 33.8782 34.1396 34.6378 35.0989 35.1477 36.2605 36.4140 36.5379 37.0132 37.2626 37.5196 38.2209 39.0487 39.9623 40.5732 41.3276 42.3759 45.1954 46.1534 46.4233 47.2474 47.5458 47.6275 47.9063 47.9515 48.0406 48.0610 48.1001 48.1546 48.1969 48.2391 48.4055 48.4562 48.5650 48.5994 48.7331 48.7888 48.8737 49.0291 49.2429 49.2901 49.3842 49.8737 51.0220 51.3053 51.5699 52.4126 52.5855 52.9351 53.1177 53.9275 54.5263 54.9490 55.6890 56.6930 60.6637 65.0763 65.1379 66.6113 67.1842 67.4774 68.6482 69.3547 69.6522 69.7881 70.2101 71.2527 72.4575 72.6158 73.6514 74.1257 74.7711 75.3265 75.9506 77.1939 80.8571 82.6211 87.9057 88.9484 89.1022 270.4241 687.0647 687.7116 691.3124 692.4567 693.6081 695.7612 696.9613 698.9839 890.4429 891.1553 899.0964 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.703676 -0.398989 -0.404140 -0.395573 -0.821468 0.526359 0.522395 0.454186 0.468198 -0.905112 0.479225 -0.939532 0.465872 0.473367 0.471810 -0.906709 0.461110 -0.870783 0.475931 -0.942124 0.448356 0.458137 -0.851658 0.484095 0.480697 -0.891293 0.478016 0.475952 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2963 9.3990 9.4041 9.3956 8.8215 0.4736 0.4776 0.5458 0.5318 8.9051 0.5208 8.9395 0.5341 0.5266 0.5282 8.9067 0.5389 8.8708 0.5241 8.9421 0.5516 0.5419 8.8517 0.5159 0.5193 8.8913 0.5220 0.5240 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7037 -0.3990 -0.4041 -0.3956 -0.8215 0.5264 0.5224 0.4542 0.4682 -0.9051 0.4792 -0.9395 0.4659 0.4734 0.4718 -0.9067 0.4611 -0.8708 0.4759 -0.9421 0.4484 0.4581 -0.8517 0.4841 0.4807 -0.8913 0.4780 0.4760 3.6634 0.9964 1.0009 1.0014 1.8066 0.7399 0.7494 0.7907 0.7773 1.6653 0.7940 1.6309 0.8143 0.7611 0.7988 1.6324 0.8054 1.6870 0.7593 1.6059 0.8236 0.8128 1.7457 0.7506 0.7571 1.7087 0.7931 0.7587 3.6634 0.9964 1.0009 1.0014 1.8066 0.7399 0.7494 0.7907 0.7773 1.6653 0.7940 1.6309 0.8143 0.7611 0.7988 1.6324 0.8054 1.6870 0.7593 1.6059 0.8236 0.8128 1.7457 0.7506 0.7571 1.7087 0.7931 0.7587 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9519 0.9160 0.9695 0.7748 0.4618 0.5126 0.2714 0.2302 0.7596 0.7461 0.6374 0.7606 0.1541 0.6247 0.6701 0.1882 0.1257 0.7013 0.1380 0.1028 0.7571 0.1585 0.6854 0.6863 0.1260 0.7493 0.7451 0.6320 0.7569 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 14 22 15 16 15 20 16 22 17 18 17 26 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011551866 -934.230516483344 -10.23085 9.29336 -0.93748 20.25258 -17.55463 2.69795 3.01860 -3.13862 -0.12002 2.85871 7.26625 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.91,-1.7286,-.0861;2.2663,-1.5349,-.3091;.1777,-1.121,-1.1186;.6047,-3.0802,-.0247;.5776,-1.1123,1.2374;.8746,-.0979,1.3725;-.3956,-1.2044,1.5596;-.0792,1.236,-1.9441;-2.0028,-.5493,-1.7262;-1.8102,-1.2679,2.0663;-2.2688,-.5028,1.6424;1.2621,1.2352,1.5678;.4768,1.7905,1.3132;-1.7842,-1.0553,3.0058;1.9173,1.4188,.8625;.2576,2.1347,-1.8797;1.1695,2.0212,-1.5627;-2.7859,.0096,-1.7638;-2.4923,.7827,-2.2571;-.7873,2.6876,.6659;-.5031,2.5862,-.2643;-1.5634,2.1007,.748;2.8168,1.7168,-.6751;3.5075,2.3864,-.644;3.2614,.905,-.9397;-2.8666,.845,.8;-2.9113,.5584,-.1432;-3.7575,1.124,1.0359; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6432647243 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 1.962e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.91,-1.7286,-.0861;2.2663,-1.5349,-.3091;.1777,-1.121,-1.1186;.6047,-3.0802,-.0247;.5776,-1.1123,1.2374;.8746,-.0979,1.3725;-.3956,-1.2044,1.5596;-.0792,1.236,-1.9441;-2.0028,-.5493,-1.7262;-1.8102,-1.2679,2.0663;-2.2688,-.5028,1.6424;1.2621,1.2352,1.5678;.4768,1.7905,1.3132;-1.7842,-1.0553,3.0058;1.9173,1.4188,.8625;.2576,2.1347,-1.8797;1.1695,2.0212,-1.5627;-2.7859,.0096,-1.7638;-2.4923,.7827,-2.2571;-.7873,2.6876,.6659;-.5031,2.5862,-.2643;-1.5634,2.1007,.748;2.8168,1.7168,-.6751;3.5075,2.3864,-.644;3.2614,.905,-.9397;-2.8666,.845,.8;-2.9113,.5584,-.1432;-3.7575,1.124,1.0359; 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 2004 GEPOL Volume 1273.0319 GEPOL Surface-area 940.3578 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31215015 938.64326472 -1872.95541488 -3165.36897708 1292.41356220 -0.09049027 -1862.83465154 928.52250138 2.00623533 55.999964273886 55.999964273886 111.999928547772 -59.252947265305 -5.081252729169 -64.334199994473 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6623 -681.5612 -681.5341 -530.9732 -530.8389 -530.6300 -530.5355 -530.5030 -530.3334 -530.1854 -529.8860 -192.1830 -35.6269 -34.3138 -34.2936 -31.3113 -30.8161 -30.7760 -30.4728 -30.3252 -30.1417 -30.0036 -29.5979 -17.6181 -17.1804 -16.4599 -16.4497 -16.2424 -16.1690 -16.0825 -16.0191 -15.8787 -15.7451 -15.2473 -14.9638 -13.5858 -13.3607 -13.1601 -12.8914 -12.8599 -12.5255 -12.4734 -12.3697 -12.1420 -12.0553 -11.8582 -11.7251 -11.4830 -11.2189 -10.6141 -10.4520 -10.3856 -10.3522 -10.1731 -10.0610 -9.8133 2.4546 3.4354 3.9826 4.8615 5.3397 5.7240 5.9617 6.1556 6.8419 7.0765 7.5412 7.8048 8.1743 8.2557 8.6917 9.1729 9.3009 9.6728 10.2761 10.6730 11.6001 12.9039 13.8001 14.8938 21.6163 22.7397 22.7724 22.8405 23.0444 23.3326 23.9850 24.5301 24.8872 25.0799 25.2298 25.7658 25.8394 25.9965 26.5007 26.8655 27.2603 27.4750 27.9301 28.0963 28.2961 28.9191 29.2845 29.7056 30.0775 30.1567 30.6094 30.8153 31.1238 31.5103 31.7167 31.7841 31.8581 32.2769 32.5301 32.6695 32.9043 33.2012 33.5155 33.7209 33.8735 34.1474 34.6292 35.0995 35.1422 36.2632 36.4126 36.5274 37.0351 37.2618 37.5069 38.2486 39.0786 40.0226 40.7622 41.3276 42.4002 45.1838 46.1152 46.4336 47.2537 47.5422 47.6502 47.9077 47.9521 48.0360 48.0510 48.1014 48.1520 48.1976 48.2477 48.4079 48.4585 48.5658 48.5980 48.7348 48.8023 48.8762 49.0222 49.2517 49.3010 49.4105 49.8900 51.0208 51.3235 51.6034 52.4051 52.5750 52.9737 53.1114 53.9248 54.5025 54.9471 55.6897 56.6754 60.5753 65.1007 65.2245 66.6518 67.1402 67.5086 68.6484 69.3475 69.6408 69.7718 70.1901 71.2009 72.4876 72.6648 73.6929 74.1415 74.7654 75.3092 75.9241 77.1918 80.8292 82.6146 87.9070 88.9542 89.0701 270.3835 687.0923 687.7821 691.3410 692.4488 693.6390 695.7621 696.9449 698.9956 890.3861 891.1889 899.1006 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.705265 -0.397417 -0.405445 -0.394129 -0.823161 0.526243 0.522275 0.453948 0.467647 -0.904726 0.479164 -0.938920 0.466174 0.473525 0.471602 -0.907035 0.460963 -0.871699 0.475751 -0.941915 0.448310 0.458260 -0.851650 0.483891 0.480508 -0.891269 0.477902 0.475940 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2947 9.3974 9.4054 9.3941 8.8232 0.4738 0.4777 0.5461 0.5324 8.9047 0.5208 8.9389 0.5338 0.5265 0.5284 8.9070 0.5390 8.8717 0.5242 8.9419 0.5517 0.5417 8.8517 0.5161 0.5195 8.8913 0.5221 0.5241 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7053 -0.3974 -0.4054 -0.3941 -0.8232 0.5262 0.5223 0.4539 0.4676 -0.9047 0.4792 -0.9389 0.4662 0.4735 0.4716 -0.9070 0.4610 -0.8717 0.4758 -0.9419 0.4483 0.4583 -0.8517 0.4839 0.4805 -0.8913 0.4779 0.4759 3.6608 0.9987 1.0000 1.0036 1.8047 0.7399 0.7493 0.7912 0.7792 1.6658 0.7941 1.6318 0.8140 0.7610 0.7989 1.6320 0.8057 1.6860 0.7595 1.6062 0.8237 0.8127 1.7455 0.7508 0.7574 1.7088 0.7932 0.7587 3.6608 0.9987 1.0000 1.0036 1.8047 0.7399 0.7493 0.7912 0.7792 1.6658 0.7941 1.6318 0.8140 0.7610 0.7989 1.6320 0.8057 1.6860 0.7595 1.6062 0.8237 0.8127 1.7455 0.7508 0.7574 1.7088 0.7932 0.7587 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9539 0.9104 0.9716 0.7730 0.4617 0.5122 0.2716 0.2307 0.7593 0.7440 0.6374 0.7605 0.1542 0.6241 0.6714 0.1885 0.1245 0.7011 0.1381 0.1035 0.7574 0.1585 0.6853 0.6863 0.1260 0.7495 0.7451 0.6321 0.7569 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 14 22 15 16 15 20 16 22 17 18 17 26 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011581255 -934.230597762143 -10.13398 9.21042 -0.92356 20.14981 -17.48329 2.66652 3.05190 -3.16745 -0.11555 2.82429 7.17878 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8969,-1.7158,-.0902;2.2532,-1.5322,-.3153;.1661,-1.0883,-1.1146;.579,-3.0641,-.0439;.5719,-1.1092,1.2415;.8722,-.0957,1.3805;-.402,-1.2025,1.564;-.0869,1.2556,-1.9524;-1.9565,-.5616,-1.6945;-1.8176,-1.2751,2.0602;-2.2715,-.5016,1.6466;1.2601,1.237,1.574;.4762,1.7938,1.3167;-1.8011,-1.0802,3.0042;1.9161,1.4177,.8693;.2568,2.1513,-1.8799;1.1689,2.027,-1.5668;-2.7518,-.0202,-1.7516;-2.4678,.7489,-2.2573;-.7823,2.6935,.6704;-.4989,2.5953,-.2602;-1.5585,2.1066,.7517;2.8101,1.708,-.6818;3.5039,2.3755,-.6685;3.2458,.8927,-.9507;-2.8606,.8491,.8014;-2.8945,.5528,-.1393;-3.7555,1.1257,1.0256; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.2188112227 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8969,-1.7158,-.0902;2.2532,-1.5322,-.3153;.1661,-1.0883,-1.1146;.579,-3.0641,-.0439;.5719,-1.1092,1.2415;.8722,-.0957,1.3805;-.402,-1.2025,1.564;-.0869,1.2556,-1.9524;-1.9565,-.5616,-1.6945;-1.8176,-1.2751,2.0602;-2.2715,-.5016,1.6466;1.2601,1.237,1.574;.4762,1.7938,1.3167;-1.8011,-1.0802,3.0042;1.9161,1.4177,.8693;.2568,2.1513,-1.8799;1.1689,2.027,-1.5668;-2.7518,-.0202,-1.7516;-2.4678,.7489,-2.2573;-.7823,2.6935,.6704;-.4989,2.5953,-.2602;-1.5585,2.1066,.7517;2.8101,1.708,-.6818;3.5039,2.3755,-.6685;3.2458,.8927,-.9507;-2.8606,.8491,.8014;-2.8945,.5528,-.1393;-3.7555,1.1257,1.0256; 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 2004 GEPOL Volume 1272.7345 GEPOL Surface-area 937.8091 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31267413 940.21881122 -1874.53148535 -3168.50961737 1293.97813202 -0.08994883 -1862.82902680 928.51635267 2.00624256 55.999960393336 55.999960393336 111.999920786672 -59.251855244798 -5.081332279728 -64.333187524526 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6832 -681.5798 -681.5519 -530.9740 -530.8385 -530.6297 -530.5381 -530.5134 -530.3385 -530.1827 -529.8903 -192.2019 -35.6451 -34.3356 -34.3110 -31.3061 -30.8110 -30.7694 -30.4721 -30.3254 -30.1375 -30.0043 -29.6009 -17.6163 -17.1828 -16.4619 -16.4554 -16.2480 -16.1602 -16.0786 -16.0142 -15.8724 -15.7498 -15.2625 -14.9804 -13.5915 -13.3552 -13.1696 -12.9119 -12.8746 -12.5248 -12.4792 -12.3743 -12.1502 -12.0670 -11.8693 -11.7279 -11.5012 -11.2273 -10.6119 -10.4499 -10.3857 -10.3544 -10.1741 -10.0587 -9.8164 2.4617 3.4380 3.9830 4.8572 5.3516 5.7277 5.9688 6.1746 6.8565 7.0770 7.5445 7.8047 8.2045 8.2776 8.6916 9.1766 9.2970 9.6648 10.2806 10.6743 11.5671 12.8719 13.8157 14.8790 21.6050 22.7453 22.7593 22.8519 23.0448 23.3550 24.0098 24.5465 24.8827 25.0650 25.2307 25.7569 25.8288 26.0221 26.5000 26.8652 27.2574 27.4820 27.9243 28.1061 28.3117 28.9065 29.2726 29.7087 30.1230 30.2000 30.6401 30.8135 31.1175 31.5127 31.7053 31.7904 31.8898 32.2673 32.5218 32.6652 32.9057 33.1974 33.4999 33.7106 33.8536 34.1635 34.6124 35.0816 35.1357 36.2728 36.4101 36.5109 37.0361 37.2508 37.4964 38.2984 39.0900 40.0543 40.9805 41.3181 42.4792 45.1758 46.0948 46.4323 47.2500 47.5379 47.6850 47.9060 47.9559 48.0315 48.0421 48.1061 48.1568 48.1998 48.2597 48.4143 48.4628 48.5685 48.5984 48.7408 48.8135 48.8770 49.0189 49.2612 49.3130 49.4555 49.9127 51.0249 51.3502 51.6480 52.3944 52.5714 53.0417 53.1045 53.9251 54.4788 54.9370 55.6848 56.6681 60.5153 65.0981 65.3147 66.6994 67.0974 67.5306 68.6538 69.3248 69.6430 69.7594 70.1859 71.1528 72.4853 72.6681 73.6919 74.0942 74.7638 75.2718 75.9081 77.1939 80.8167 82.6263 87.9029 88.9476 89.0641 270.3546 687.1073 687.8728 691.3667 692.4371 693.6722 695.7623 696.9460 698.9897 890.3362 891.2127 899.0994 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.706677 -0.395901 -0.406398 -0.392890 -0.824129 0.526295 0.522135 0.453772 0.467398 -0.904498 0.479139 -0.938405 0.466417 0.473785 0.471402 -0.907577 0.460858 -0.873696 0.475677 -0.941748 0.448422 0.458437 -0.851791 0.483813 0.480368 -0.891180 0.477621 0.475995 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2933 9.3959 9.4064 9.3929 8.8241 0.4737 0.4779 0.5462 0.5326 8.9045 0.5209 8.9384 0.5336 0.5262 0.5286 8.9076 0.5391 8.8737 0.5243 8.9417 0.5516 0.5416 8.8518 0.5162 0.5196 8.8912 0.5224 0.5240 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7067 -0.3959 -0.4064 -0.3929 -0.8241 0.5263 0.5221 0.4538 0.4674 -0.9045 0.4791 -0.9384 0.4664 0.4738 0.4714 -0.9076 0.4609 -0.8737 0.4757 -0.9417 0.4484 0.4584 -0.8518 0.4838 0.4804 -0.8912 0.4776 0.4760 3.6582 1.0008 1.0000 1.0055 1.8037 0.7397 0.7493 0.7916 0.7814 1.6662 0.7940 1.6324 0.8137 0.7608 0.7988 1.6314 0.8060 1.6839 0.7596 1.6066 0.8237 0.8124 1.7452 0.7509 0.7577 1.7087 0.7935 0.7587 3.6582 1.0008 1.0000 1.0055 1.8037 0.7397 0.7493 0.7916 0.7814 1.6662 0.7940 1.6324 0.8137 0.7608 0.7988 1.6314 0.8060 1.6839 0.7596 1.6066 0.8237 0.8124 1.7452 0.7509 0.7577 1.7087 0.7935 0.7587 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9557 0.9039 0.9734 0.7721 0.4617 0.5117 0.2715 0.2313 0.7591 0.7402 0.6373 0.7603 0.1543 0.6232 0.6729 0.1892 0.1231 0.7004 0.1384 0.1046 0.7576 0.1587 0.6850 0.6862 0.1258 0.7495 0.7449 0.6322 0.7569 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 14 22 15 16 15 20 16 22 17 18 17 26 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011618952 -934.230677822844 -10.00016 9.10363 -0.89653 19.99914 -17.38515 2.61399 3.09509 -3.20437 -0.10928 2.76562 7.02964 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8664,-1.6864,-.0989;2.222,-1.5212,-.3314;.1373,-1.0208,-1.1057;.5229,-3.028,-.0827;.5582,-1.1022,1.2483;.8591,-.0891,1.3925;-.4157,-1.2012,1.5733;-.107,1.3067,-1.9732;-1.8477,-.5895,-1.6176;-1.8335,-1.2916,2.0489;-2.2812,-.5063,1.65;1.2577,1.2395,1.5866;.4785,1.8028,1.3258;-1.8373,-1.1275,3;1.9153,1.4123,.8827;.2565,2.1937,-1.88;1.167,2.0409,-1.5704;-2.6718,-.0909,-1.7221;-2.4138,.6697,-2.2568;-.7708,2.7054,.6814;-.489,2.6173,-.2509;-1.5481,2.1192,.7576;2.7953,1.6882,-.6966;3.4977,2.3483,-.7211;3.21,.8649,-.9762;-2.8476,.8571,.8044;-2.8581,.5433,-.1318;-3.7503,1.1298,1.0031; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.8642125481 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 1.955e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8664,-1.6864,-.0989;2.222,-1.5212,-.3314;.1373,-1.0208,-1.1057;.5229,-3.028,-.0827;.5582,-1.1022,1.2483;.8591,-.0891,1.3925;-.4157,-1.2012,1.5733;-.107,1.3067,-1.9732;-1.8477,-.5895,-1.6176;-1.8335,-1.2916,2.0489;-2.2812,-.5063,1.65;1.2577,1.2395,1.5866;.4785,1.8028,1.3258;-1.8373,-1.1275,3;1.9153,1.4123,.8827;.2565,2.1937,-1.88;1.167,2.0409,-1.5704;-2.6718,-.0909,-1.7221;-2.4138,.6697,-2.2568;-.7708,2.7054,.6814;-.489,2.6173,-.2509;-1.5481,2.1192,.7576;2.7953,1.6882,-.6966;3.4977,2.3483,-.7211;3.21,.8649,-.9762;-2.8476,.8571,.8044;-2.8581,.5433,-.1318;-3.7503,1.1298,1.0031; 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 2002 GEPOL Volume 1270.9198 GEPOL Surface-area 931.9101 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31394452 943.86421255 -1878.17815707 -3175.76382598 1297.58566891 -0.08900306 -1862.80249925 928.48855473 2.00627406 55.999951807624 55.999951807624 111.999903615248 -59.247788667212 -5.081562797559 -64.329351464771 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7564 -681.6217 -681.5847 -530.9798 -530.8377 -530.6018 -530.5437 -530.5279 -530.3511 -530.1753 -529.8999 -192.2440 -35.6886 -34.3786 -34.3618 -31.3087 -30.7945 -30.7344 -30.4536 -30.3104 -30.1185 -30.0036 -29.6038 -17.6301 -17.1972 -16.4732 -16.4428 -16.2788 -16.1372 -16.0705 -15.9892 -15.8489 -15.7511 -15.2945 -15.0145 -13.6038 -13.3374 -13.1888 -12.9637 -12.9051 -12.5131 -12.4822 -12.3853 -12.1636 -12.0905 -11.8874 -11.7324 -11.5437 -11.2582 -10.6052 -10.4366 -10.3715 -10.3583 -10.1812 -10.0504 -9.8213 2.4790 3.4430 3.9800 4.8486 5.3746 5.7410 5.9926 6.2236 6.8929 7.0790 7.5483 7.8030 8.2499 8.3444 8.6881 9.1888 9.2863 9.6458 10.2789 10.6920 11.5235 12.8020 13.8451 14.8376 21.5864 22.6847 22.8085 22.8764 23.0394 23.4507 24.0584 24.5769 24.8657 25.0236 25.2205 25.7436 25.8010 26.0671 26.4800 26.8506 27.2433 27.4849 27.8548 28.1365 28.3456 28.8740 29.2456 29.7161 30.1171 30.3659 30.7324 30.9164 31.1322 31.5295 31.6796 31.8359 32.0263 32.2500 32.4831 32.6543 32.9186 33.1910 33.4691 33.7123 33.8218 34.2198 34.5799 35.0383 35.1318 36.2734 36.4063 36.4671 37.0380 37.2210 37.4828 38.4196 39.0471 40.0642 41.1956 41.3880 42.6343 45.1517 46.0691 46.4110 47.2347 47.5332 47.7616 47.8959 47.9714 48.0173 48.0330 48.1272 48.1675 48.2078 48.2933 48.4367 48.4879 48.5718 48.6048 48.7570 48.8340 48.8915 49.0059 49.2630 49.3357 49.5348 50.0226 51.0283 51.3737 51.8131 52.3597 52.5704 53.0687 53.2908 53.9296 54.4219 54.9592 55.6746 56.6600 60.4545 65.0715 65.6716 66.7951 67.0137 67.5905 68.6406 69.2602 69.6034 69.7244 70.1628 71.0635 72.5607 72.6407 73.6605 73.9975 74.6987 75.1584 75.8865 77.1869 80.7731 82.6967 87.8804 88.9381 89.0440 270.3097 687.1276 688.1503 691.4357 692.4205 693.7733 695.7547 696.9265 699.0019 890.2281 891.2514 899.0791 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.709788 -0.393259 -0.407819 -0.391043 -0.824342 0.526436 0.521970 0.453347 0.468622 -0.903778 0.478828 -0.937322 0.467040 0.474347 0.471061 -0.908512 0.460650 -0.880455 0.474939 -0.941449 0.448599 0.458671 -0.851952 0.483638 0.480058 -0.890830 0.476719 0.476049 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2902 9.3933 9.4078 9.3910 8.8243 0.4736 0.4780 0.5467 0.5314 8.9038 0.5212 8.9373 0.5330 0.5257 0.5289 8.9085 0.5394 8.8805 0.5251 8.9414 0.5514 0.5413 8.8520 0.5164 0.5199 8.8908 0.5233 0.5240 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7098 -0.3933 -0.4078 -0.3910 -0.8243 0.5264 0.5220 0.4533 0.4686 -0.9038 0.4788 -0.9373 0.4670 0.4743 0.4711 -0.9085 0.4606 -0.8805 0.4749 -0.9414 0.4486 0.4587 -0.8520 0.4836 0.4801 -0.8908 0.4767 0.4760 3.6524 1.0046 1.0017 1.0083 1.8038 0.7394 0.7493 0.7923 0.7855 1.6672 0.7942 1.6339 0.8131 0.7604 0.7987 1.6302 0.8067 1.6765 0.7604 1.6073 0.8238 0.8121 1.7448 0.7511 0.7582 1.7088 0.7945 0.7587 3.6524 1.0046 1.0017 1.0083 1.8038 0.7394 0.7493 0.7923 0.7855 1.6672 0.7942 1.6339 0.8131 0.7604 0.7987 1.6302 0.8067 1.6765 0.7604 1.6073 0.8238 0.8121 1.7448 0.7511 0.7582 1.7088 0.7945 0.7587 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9585 0.8886 0.9761 0.7730 0.4616 0.5106 0.2715 0.2325 0.7590 0.7276 0.6373 0.7599 0.1546 0.6213 0.6760 0.1906 0.1199 0.6984 0.1392 0.1073 0.7583 0.1595 0.6843 0.6862 0.1255 0.7497 0.7445 0.6324 0.7569 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 14 22 15 16 15 20 16 22 17 18 17 26 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011708114 -934.230716491281 -9.70129 8.85886 -0.84244 19.66881 -17.16229 2.50652 3.18167 -3.28161 -0.09994 2.64619 6.72607 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8802,-1.6993,-.0934;2.2362,-1.5247,-.3238;.1514,-1.0535,-1.1087;.5477,-3.0436,-.0628;.5645,-1.1058,1.2448;.8647,-.0928,1.387;-.4091,-1.2025,1.5689;-.0987,1.2882,-1.9652;-1.8976,-.5775,-1.6536;-1.8262,-1.2842,2.0548;-2.2764,-.5044,1.6483;1.2587,1.2381,1.5798;.4773,1.7983,1.3207;-1.819,-1.1052,3.0017;1.9153,1.4138,.8752;.2578,2.1782,-1.8793;1.1681,2.0361,-1.5658;-2.7068,-.0589,-1.7342;-2.4387,.705,-2.2566;-.7765,2.7001,.6766;-.4936,2.6088,-.2552;-1.553,2.1131,.7537;2.8016,1.6965,-.6904;3.5017,2.3577,-.6962;3.2242,.8762,-.9662;-2.8538,.8528,.8022;-2.8756,.5459,-.1355;-3.7525,1.1277,1.0124; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.3683952674 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 1.958e-02 Time for diagonalization 0.013 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 0.037 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8802,-1.6993,-.0934;2.2362,-1.5247,-.3238;.1514,-1.0535,-1.1087;.5477,-3.0436,-.0628;.5645,-1.1058,1.2448;.8647,-.0928,1.387;-.4091,-1.2025,1.5689;-.0987,1.2882,-1.9652;-1.8976,-.5775,-1.6536;-1.8262,-1.2842,2.0548;-2.2764,-.5044,1.6483;1.2587,1.2381,1.5798;.4773,1.7983,1.3207;-1.819,-1.1052,3.0017;1.9153,1.4138,.8752;.2578,2.1782,-1.8793;1.1681,2.0361,-1.5658;-2.7068,-.0589,-1.7342;-2.4387,.705,-2.2566;-.7765,2.7001,.6766;-.4936,2.6088,-.2552;-1.553,2.1131,.7537;2.8016,1.6965,-.6904;3.5017,2.3577,-.6962;3.2242,.8762,-.9662;-2.8538,.8528,.8022;-2.8756,.5459,-.1355;-3.7525,1.1277,1.0124; 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 2007 GEPOL Volume 1271.6498 GEPOL Surface-area 934.6205 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31344910 942.36839527 -1876.68184437 -3172.77929727 1296.09745291 -0.08947234 -1862.82877751 928.51532841 2.00624451 55.999956507337 55.999956507337 111.999913014674 -59.251578075656 -5.081663124730 -64.333241200386 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7312 -681.5975 -681.5626 -530.9701 -530.8344 -530.5993 -530.5342 -530.5153 -530.3447 -530.1741 -529.8975 -192.2066 -35.6703 -34.3540 -34.3390 -31.3143 -30.8059 -30.7582 -30.4675 -30.3220 -30.1266 -30.0077 -29.6021 -17.6280 -17.1963 -16.4716 -16.4520 -16.2730 -16.1521 -16.0759 -16.0061 -15.8661 -15.7503 -15.2802 -14.9979 -13.5973 -13.3467 -13.1826 -12.9388 -12.8882 -12.5146 -12.4820 -12.3808 -12.1564 -12.0756 -11.8768 -11.7302 -11.5203 -11.2460 -10.6090 -10.4419 -10.3772 -10.3579 -10.1775 -10.0525 -9.8190 2.4741 3.4445 3.9855 4.8592 5.3673 5.7435 5.9846 6.2065 6.8818 7.0813 7.5556 7.8120 8.2403 8.3170 8.6965 9.1957 9.2920 9.6584 10.2809 10.6884 11.5820 12.8438 13.8408 14.8786 21.5958 22.7192 22.7887 22.8687 23.0475 23.4088 24.0344 24.5653 24.8702 25.0477 25.2341 25.7539 25.8221 26.0539 26.4895 26.8653 27.2520 27.4875 27.8959 28.1211 28.3302 28.8910 29.2587 29.7183 30.1250 30.3086 30.7116 30.8371 31.1207 31.5200 31.7008 31.8170 31.9601 32.2501 32.5019 32.6586 32.9154 33.1946 33.4895 33.7133 33.8407 34.2007 34.5975 35.0582 35.1339 36.2812 36.4126 36.4953 37.0448 37.2413 37.5011 38.3746 39.0763 40.0349 41.1544 41.3281 42.5723 45.1819 46.1376 46.4257 47.2412 47.5377 47.7313 47.9015 47.9629 48.0251 48.0350 48.1163 48.1619 48.2018 48.2770 48.4241 48.4719 48.5731 48.6044 48.7498 48.8318 48.8844 49.0393 49.2664 49.3288 49.5141 49.9700 51.0262 51.3677 51.7282 52.3908 52.5755 53.0783 53.1801 53.9356 54.4514 54.9614 55.6822 56.6899 60.5661 65.0937 65.5111 66.7858 67.0802 67.5867 68.6652 69.3090 69.6449 69.7657 70.1989 71.1169 72.5568 72.6660 73.6897 74.0740 74.7416 75.2236 75.9051 77.1981 80.8090 82.7129 87.9064 88.9844 89.0696 270.3880 687.1253 688.0316 691.4212 692.4408 693.7360 695.7659 696.9403 699.0013 890.3129 891.2337 899.1001 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.706478 -0.395076 -0.406527 -0.391946 -0.822774 0.526463 0.522124 0.453595 0.467858 -0.904058 0.478898 -0.937965 0.466737 0.474076 0.471256 -0.908082 0.460787 -0.876818 0.475322 -0.941678 0.448536 0.458531 -0.851735 0.483684 0.480200 -0.891065 0.477279 0.475897 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2935 9.3951 9.4065 9.3919 8.8228 0.4735 0.4779 0.5464 0.5321 8.9041 0.5211 8.9380 0.5333 0.5259 0.5287 8.9081 0.5392 8.8768 0.5247 8.9417 0.5515 0.5415 8.8517 0.5163 0.5198 8.8911 0.5227 0.5241 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7065 -0.3951 -0.4065 -0.3919 -0.8228 0.5265 0.5221 0.4536 0.4679 -0.9041 0.4789 -0.9380 0.4667 0.4741 0.4713 -0.9081 0.4608 -0.8768 0.4753 -0.9417 0.4485 0.4585 -0.8517 0.4837 0.4802 -0.8911 0.4773 0.4759 3.6576 1.0019 1.0013 1.0067 1.8055 0.7395 0.7493 0.7918 0.7838 1.6668 0.7942 1.6330 0.8134 0.7606 0.7987 1.6308 0.8064 1.6805 0.7600 1.6069 0.8238 0.8123 1.7453 0.7510 0.7580 1.7086 0.7939 0.7588 3.6576 1.0019 1.0013 1.0067 1.8055 0.7395 0.7493 0.7918 0.7838 1.6668 0.7942 1.6330 0.8134 0.7606 0.7987 1.6308 0.8064 1.6805 0.7600 1.6069 0.8238 0.8123 1.7453 0.7510 0.7580 1.7086 0.7939 0.7588 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9563 0.8973 0.9747 0.7746 0.4617 0.5110 0.2714 0.2320 0.7592 0.7340 0.6373 0.7601 0.1545 0.6221 0.6745 0.1900 0.1213 0.6990 0.1390 0.1064 0.7580 0.1593 0.6844 0.6862 0.1257 0.7497 0.7446 0.6321 0.7570 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 14 22 15 16 15 20 16 22 17 18 17 26 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011668403 -934.230772325067 -9.84056 8.96738 -0.87317 19.81422 -17.26179 2.55244 3.12895 -3.23790 -0.10895 2.69986 6.86249 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8731,-1.6921,-.0937;2.2294,-1.5214,-.327;.1458,-1.0394,-1.1053;.5341,-3.0347,-.0701;.5618,-1.1046,1.2463;.8624,-.0922,1.3904;-.4116,-1.2025,1.5707;-.1047,1.3072,-1.9726;-1.8678,-.5801,-1.6334;-1.8296,-1.2876,2.0527;-2.2779,-.5049,1.6498;1.2579,1.2387,1.5818;.4771,1.7997,1.3218;-1.8266,-1.1168,3.001;1.9145,1.412,.8769;.2593,2.1934,-1.8781;1.1677,2.0409,-1.5629;-2.686,-.0772,-1.7261;-2.4301,.6847,-2.2578;-.7747,2.703,.6794;-.4917,2.6157,-.2529;-1.5511,2.1153,.7538;2.7975,1.69,-.6943;3.5017,2.3468,-.7093;3.2123,.8669,-.9742;-2.8514,.854,.8015;-2.8678,.5412,-.1344;-3.7518,1.1281,1.0051; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.3419115924 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 1.954e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8731,-1.6921,-.0937;2.2294,-1.5214,-.327;.1458,-1.0394,-1.1053;.5341,-3.0347,-.0701;.5618,-1.1046,1.2463;.8624,-.0922,1.3904;-.4116,-1.2025,1.5707;-.1047,1.3072,-1.9726;-1.8678,-.5801,-1.6334;-1.8296,-1.2876,2.0527;-2.2779,-.5049,1.6498;1.2579,1.2387,1.5818;.4771,1.7997,1.3218;-1.8266,-1.1168,3.001;1.9145,1.412,.8769;.2593,2.1934,-1.8781;1.1677,2.0409,-1.5629;-2.686,-.0772,-1.7261;-2.4301,.6847,-2.2578;-.7747,2.703,.6794;-.4917,2.6157,-.2529;-1.5511,2.1153,.7538;2.7975,1.69,-.6943;3.5017,2.3468,-.7093;3.2123,.8669,-.9742;-2.8514,.854,.8015;-2.8678,.5412,-.1344;-3.7518,1.1281,1.0051; 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 2007 GEPOL Volume 1270.9347 GEPOL Surface-area 933.0105 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31382029 943.34191159 -1877.65573188 -3174.71286247 1297.05713059 -0.08936265 -1862.83245081 928.51863052 2.00624133 55.999957753778 55.999957753778 111.999915507556 -59.251932828504 -5.081892624198 -64.333825452702 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7333 -681.5999 -681.5653 -530.9800 -530.8384 -530.5983 -530.5351 -530.5209 -530.3466 -530.1762 -529.8979 -192.2095 -35.6792 -34.3583 -34.3473 -31.3253 -30.8068 -30.7557 -30.4668 -30.3208 -30.1236 -30.0113 -29.6010 -17.6385 -17.2084 -16.4797 -16.4521 -16.2916 -16.1494 -16.0756 -16.0028 -15.8643 -15.7501 -15.2855 -15.0029 -13.6002 -13.3438 -13.1884 -12.9484 -12.8913 -12.5121 -12.4816 -12.3831 -12.1565 -12.0781 -11.8790 -11.7325 -11.5245 -11.2571 -10.6104 -10.4427 -10.3748 -10.3608 -10.1797 -10.0512 -9.8190 2.4794 3.4478 3.9855 4.8607 5.3751 5.7523 5.9953 6.2176 6.8964 7.0854 7.5626 7.8163 8.2586 8.3363 8.6971 9.2080 9.2931 9.6576 10.2761 10.6977 11.6034 12.8316 13.8496 14.8811 21.5910 22.7037 22.8025 22.8748 23.0471 23.4386 24.0452 24.5740 24.8634 25.0416 25.2352 25.7542 25.8186 26.0654 26.4800 26.8634 27.2483 27.4868 27.8740 28.1271 28.3414 28.8833 29.2516 29.7221 30.1217 30.3447 30.7336 30.8799 31.1268 31.5227 31.6970 31.8322 32.0111 32.2447 32.4943 32.6550 32.9206 33.1895 33.4853 33.7160 33.8353 34.2239 34.5916 35.0426 35.1356 36.2833 36.4183 36.4876 37.0514 37.2399 37.5099 38.4199 39.0578 39.9973 41.1869 41.3497 42.6168 45.1863 46.1742 46.4250 47.2342 47.5375 47.7500 47.8982 47.9652 48.0177 48.0311 48.1187 48.1637 48.2015 48.2831 48.4258 48.4744 48.5760 48.6075 48.7510 48.8371 48.8884 49.0564 49.2686 49.3332 49.5354 50.0050 51.0249 51.3655 51.7800 52.3880 52.5787 53.0775 53.2452 53.9434 54.4424 54.9779 55.6814 56.7067 60.6244 65.0919 65.6346 66.8245 67.0806 67.6251 68.6743 69.3005 69.6510 69.7724 70.2129 71.1103 72.6120 72.6651 73.6929 74.0663 74.7356 75.2031 75.9085 77.1960 80.8063 82.7690 87.9078 89.0008 89.0827 270.4160 687.1283 688.1114 691.4448 692.4467 693.7716 695.7651 696.9405 698.9966 890.3237 891.2420 899.1054 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.705509 -0.395063 -0.405853 -0.391637 -0.821690 0.526677 0.522319 0.453554 0.468383 -0.903994 0.478869 -0.937849 0.466826 0.474221 0.471259 -0.908366 0.460919 -0.878804 0.475265 -0.941666 0.448589 0.458529 -0.851834 0.483771 0.480161 -0.891154 0.477167 0.475891 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2945 9.3951 9.4059 9.3916 8.8217 0.4733 0.4777 0.5464 0.5316 8.9040 0.5211 8.9378 0.5332 0.5258 0.5287 8.9084 0.5391 8.8788 0.5247 8.9417 0.5514 0.5415 8.8518 0.5162 0.5198 8.8912 0.5228 0.5241 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7055 -0.3951 -0.4059 -0.3916 -0.8217 0.5267 0.5223 0.4536 0.4684 -0.9040 0.4789 -0.9378 0.4668 0.4742 0.4713 -0.9084 0.4609 -0.8788 0.4753 -0.9417 0.4486 0.4585 -0.8518 0.4838 0.4802 -0.8912 0.4772 0.4759 3.6585 1.0019 1.0029 1.0071 1.8069 0.7393 0.7491 0.7917 0.7846 1.6669 0.7942 1.6332 0.8133 0.7605 0.7986 1.6305 0.8064 1.6784 0.7601 1.6070 0.8238 0.8123 1.7452 0.7509 0.7582 1.7084 0.7940 0.7589 3.6585 1.0019 1.0029 1.0071 1.8069 0.7393 0.7491 0.7917 0.7846 1.6669 0.7942 1.6332 0.8133 0.7605 0.7986 1.6305 0.8064 1.6784 0.7601 1.6070 0.8238 0.8123 1.7452 0.7509 0.7582 1.7084 0.7940 0.7589 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9559 0.8953 0.9751 0.7766 0.4616 0.5106 0.2713 0.2322 0.7595 0.7305 0.6374 0.7599 0.1545 0.6217 0.6751 0.1903 0.1207 0.6982 0.1393 0.1071 0.7581 0.1595 0.6842 0.6862 0.1256 0.7496 0.7444 0.6319 0.7571 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 14 22 15 16 15 20 16 22 17 18 17 26 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011690431 -934.230800009676 -9.77754 8.91030 -0.86725 19.73598 -17.20961 2.52637 3.13408 -3.24711 -0.11303 2.67347 6.79542 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.873,-1.6915,-.0922;2.23,-1.5201,-.3255;.1471,-1.0404,-1.1047;.5346,-3.0343,-.0682;.5623,-1.105,1.2462;.8619,-.0926,1.3904;-.4107,-1.2033,1.571;-.1067,1.3175,-1.9762;-1.8579,-.5748,-1.6271;-1.8291,-1.2873,2.0535;-2.2785,-.506,1.6495;1.2578,1.2387,1.5808;.4769,1.7996,1.3214;-1.8261,-1.116,3.0017;1.9138,1.4111,.875;.2602,2.2018,-1.8761;1.1677,2.045,-1.5605;-2.682,-.0816,-1.7254;-2.4341,.6819,-2.2579;-.7761,2.703,.6805;-.4922,2.6185,-.2519;-1.5519,2.1142,.7527;2.7956,1.6856,-.6961;3.5027,2.3392,-.7111;3.2065,.8609,-.9765;-2.8523,.8525,.7998;-2.8678,.5406,-.1364;-3.7527,1.1271,1.0027; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.4764137966 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 1.952e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.873,-1.6915,-.0922;2.23,-1.5201,-.3255;.1471,-1.0404,-1.1047;.5346,-3.0343,-.0682;.5623,-1.105,1.2462;.8619,-.0926,1.3904;-.4107,-1.2033,1.571;-.1067,1.3175,-1.9762;-1.8579,-.5748,-1.6271;-1.8291,-1.2873,2.0535;-2.2785,-.506,1.6495;1.2578,1.2387,1.5808;.4769,1.7996,1.3214;-1.8261,-1.116,3.0017;1.9138,1.4111,.875;.2602,2.2018,-1.8761;1.1677,2.045,-1.5605;-2.682,-.0816,-1.7254;-2.4341,.6819,-2.2579;-.7761,2.703,.6805;-.4922,2.6185,-.2519;-1.5519,2.1142,.7527;2.7956,1.6856,-.6961;3.5027,2.3392,-.7111;3.2065,.8609,-.9765;-2.8523,.8525,.7998;-2.8678,.5406,-.1364;-3.7527,1.1271,1.0027; 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 2008 GEPOL Volume 1270.6640 GEPOL Surface-area 932.6281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31391791 943.47641380 -1877.79033171 -3174.97257987 1297.18224816 -0.08950782 -1862.83819888 928.52428096 2.00623531 55.999961520546 55.999961520546 111.999923041092 -59.252599634489 -5.082011248568 -64.334610883057 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7430 -681.5918 -681.5607 -530.9925 -530.8419 -530.5997 -530.5335 -530.5215 -530.3451 -530.1737 -529.8951 -192.2071 -35.6801 -34.3524 -34.3514 -31.3367 -30.8105 -30.7560 -30.4664 -30.3197 -30.1232 -30.0139 -29.5990 -17.6485 -17.2172 -16.4824 -16.4550 -16.3002 -16.1519 -16.0764 -16.0033 -15.8663 -15.7496 -15.2867 -15.0004 -13.5999 -13.3428 -13.1908 -12.9486 -12.8893 -12.5107 -12.4805 -12.3842 -12.1560 -12.0753 -11.8771 -11.7335 -11.5236 -11.2656 -10.6126 -10.4424 -10.3746 -10.3617 -10.1811 -10.0502 -9.8173 2.4784 3.4495 3.9852 4.8618 5.3782 5.7552 5.9985 6.2179 6.9043 7.0878 7.5662 7.8185 8.2684 8.3405 8.6959 9.2119 9.2970 9.6594 10.2705 10.6983 11.6305 12.8356 13.8448 14.8832 21.5909 22.7005 22.8055 22.8789 23.0493 23.4531 24.0490 24.5724 24.8602 25.0441 25.2358 25.7548 25.8203 26.0650 26.4731 26.8626 27.2458 27.4821 27.8611 28.1279 28.3447 28.8826 29.2507 29.7256 30.1226 30.3472 30.7380 30.8911 31.1276 31.5209 31.6957 31.8346 32.0300 32.2442 32.4946 32.6519 32.9234 33.1867 33.4882 33.7170 33.8371 34.2326 34.5930 35.0372 35.1368 36.2824 36.4233 36.4885 37.0609 37.2448 37.5175 38.4395 39.0452 39.9437 41.1924 41.3556 42.6395 45.1883 46.1907 46.4260 47.2323 47.5386 47.7615 47.8973 47.9669 48.0158 48.0304 48.1175 48.1633 48.1989 48.2832 48.4248 48.4733 48.5769 48.6123 48.7499 48.8378 48.8897 49.0633 49.2666 49.3297 49.5432 50.0172 51.0239 51.3616 51.7960 52.3933 52.5831 53.0793 53.2631 53.9458 54.4464 54.9805 55.6825 56.7184 60.6867 65.0951 65.6711 66.8233 67.0971 67.6452 68.6797 69.3019 69.6580 69.7795 70.2303 71.1258 72.6212 72.6724 73.7007 74.0686 74.7351 75.2090 75.9136 77.1957 80.8095 82.8017 87.9115 88.9999 89.0970 270.4439 687.1307 688.1340 691.4527 692.4551 693.7900 695.7648 696.9405 698.9898 890.3354 891.2375 899.1034 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704638 -0.395755 -0.405196 -0.391782 -0.820659 0.526831 0.522548 0.453593 0.468548 -0.904018 0.478848 -0.937886 0.466772 0.474269 0.471314 -0.908256 0.461045 -0.879242 0.475218 -0.941771 0.448623 0.458432 -0.851886 0.483860 0.480179 -0.891212 0.477097 0.475849 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2954 9.3958 9.4052 9.3918 8.8207 0.4732 0.4775 0.5464 0.5315 8.9040 0.5212 8.9379 0.5332 0.5257 0.5287 8.9083 0.5390 8.8792 0.5248 8.9418 0.5514 0.5416 8.8519 0.5161 0.5198 8.8912 0.5229 0.5242 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7046 -0.3958 -0.4052 -0.3918 -0.8207 0.5268 0.5225 0.4536 0.4685 -0.9040 0.4788 -0.9379 0.4668 0.4743 0.4713 -0.9083 0.4610 -0.8792 0.4752 -0.9418 0.4486 0.4584 -0.8519 0.4839 0.4802 -0.8912 0.4771 0.4758 3.6596 1.0009 1.0038 1.0068 1.8081 0.7392 0.7489 0.7914 0.7848 1.6669 0.7942 1.6332 0.8134 0.7604 0.7985 1.6307 0.8064 1.6779 0.7601 1.6068 0.8237 0.8124 1.7453 0.7509 0.7583 1.7082 0.7940 0.7589 3.6596 1.0009 1.0038 1.0068 1.8081 0.7392 0.7489 0.7914 0.7848 1.6669 0.7942 1.6332 0.8134 0.7604 0.7985 1.6307 0.8064 1.6779 0.7601 1.6068 0.8237 0.8124 1.7453 0.7509 0.7583 1.7082 0.7940 0.7589 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9547 0.8959 0.9749 0.7785 0.4614 0.5104 0.2714 0.2321 0.7599 0.7296 0.6375 0.7599 0.1544 0.6218 0.6749 0.1903 0.1208 0.6978 0.1396 0.1073 0.7581 0.1598 0.6839 0.6863 0.1256 0.7495 0.7442 0.6317 0.7571 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 14 22 15 16 15 20 16 22 17 18 17 26 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011693329 -934.230814972913 -9.78652 8.91359 -0.87293 19.73600 -17.20628 2.52971 3.11929 -3.23729 -0.11800 2.67869 6.80869 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.873,-1.6915,-.0922;2.23,-1.5201,-.3255;.1471,-1.0404,-1.1047;.5346,-3.0343,-.0682;.5623,-1.105,1.2462;.8619,-.0926,1.3904;-.4107,-1.2033,1.571;-.1067,1.3175,-1.9762;-1.8579,-.5748,-1.6271;-1.8291,-1.2873,2.0535;-2.2785,-.506,1.6495;1.2578,1.2387,1.5808;.4769,1.7996,1.3214;-1.8261,-1.116,3.0017;1.9138,1.4111,.875;.2602,2.2018,-1.8761;1.1677,2.045,-1.5605;-2.682,-.0816,-1.7254;-2.4341,.6819,-2.2579;-.7761,2.703,.6805;-.4922,2.6185,-.2519;-1.5519,2.1142,.7527;2.7956,1.6856,-.6961;3.5027,2.3392,-.7111;3.2065,.8609,-.9765;-2.8523,.8525,.7998;-2.8678,.5406,-.1364;-3.7527,1.1271,1.0027; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.4764137966 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 1.952e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.873,-1.6915,-.0922;2.23,-1.5201,-.3255;.1471,-1.0404,-1.1047;.5346,-3.0343,-.0682;.5623,-1.105,1.2462;.8619,-.0926,1.3904;-.4107,-1.2033,1.571;-.1067,1.3175,-1.9762;-1.8579,-.5748,-1.6271;-1.8291,-1.2873,2.0535;-2.2785,-.506,1.6495;1.2578,1.2387,1.5808;.4769,1.7996,1.3214;-1.8261,-1.116,3.0017;1.9138,1.4111,.875;.2602,2.2018,-1.8761;1.1677,2.045,-1.5605;-2.682,-.0816,-1.7254;-2.4341,.6819,-2.2579;-.7761,2.703,.6805;-.4922,2.6185,-.2519;-1.5519,2.1142,.7527;2.7956,1.6856,-.6961;3.5027,2.3392,-.7111;3.2065,.8609,-.9765;-2.8523,.8525,.7998;-2.8678,.5406,-.1364;-3.7527,1.1271,1.0027; 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 2008 GEPOL Volume 1270.6640 GEPOL Surface-area 932.6281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31390786 943.47641380 -1877.79032166 -3174.97158424 1297.18126259 -0.08950896 -1862.83742335 928.52351549 2.00623613 55.999961520143 55.999961520143 111.999923040285 -59.252579984832 -5.082010770610 -64.334590755442 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7389 -681.5940 -681.5621 -530.9853 -530.8400 -530.6007 -530.5333 -530.5200 -530.3459 -530.1749 -529.8961 -192.2051 -35.6797 -34.3522 -34.3509 -31.3351 -30.8100 -30.7558 -30.4662 -30.3197 -30.1236 -30.0134 -29.5992 -17.6472 -17.2160 -16.4820 -16.4545 -16.2999 -16.1516 -16.0766 -16.0033 -15.8662 -15.7498 -15.2861 -15.0002 -13.5997 -13.3425 -13.1902 -12.9483 -12.8891 -12.5107 -12.4804 -12.3841 -12.1556 -12.0754 -11.8771 -11.7334 -11.5234 -11.2639 -10.6120 -10.4421 -10.3746 -10.3612 -10.1808 -10.0506 -9.8176 2.4785 3.4496 3.9854 4.8620 5.3782 5.7553 5.9987 6.2182 6.9044 7.0879 7.5665 7.8187 8.2684 8.3406 8.6962 9.2121 9.2970 9.6594 10.2711 10.6988 11.6320 12.8365 13.8456 14.8839 21.5910 22.7007 22.8057 22.8790 23.0497 23.4532 24.0492 24.5727 24.8600 25.0442 25.2361 25.7546 25.8208 26.0653 26.4730 26.8627 27.2459 27.4820 27.8611 28.1277 28.3449 28.8827 29.2510 29.7260 30.1228 30.3474 30.7382 30.8912 31.1278 31.5213 31.6961 31.8347 32.0301 32.2444 32.4947 32.6522 32.9236 33.1869 33.4884 33.7171 33.8375 34.2328 34.5932 35.0373 35.1368 36.2826 36.4235 36.4887 37.0611 37.2449 37.5176 38.4397 39.0452 39.9440 41.1929 41.3561 42.6401 45.1891 46.1912 46.4263 47.2325 47.5388 47.7617 47.8976 47.9673 48.0167 48.0308 48.1178 48.1633 48.1990 48.2833 48.4250 48.4735 48.5771 48.6124 48.7495 48.8380 48.8898 49.0635 49.2668 49.3294 49.5433 50.0172 51.0239 51.3617 51.7963 52.3942 52.5835 53.0796 53.2633 53.9460 54.4465 54.9808 55.6824 56.7191 60.6884 65.0955 65.6710 66.8241 67.0981 67.6450 68.6799 69.3026 69.6583 69.7802 70.2307 71.1257 72.6212 72.6727 73.7004 74.0689 74.7351 75.2093 75.9135 77.1966 80.8105 82.8031 87.9123 89.0004 89.0977 270.4457 687.1313 688.1339 691.4535 692.4556 693.7894 695.7650 696.9407 698.9939 890.3371 891.2361 899.1038 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704642 -0.395816 -0.405159 -0.391825 -0.820521 0.526814 0.522520 0.453607 0.468544 -0.904006 0.478841 -0.937915 0.466777 0.474266 0.471321 -0.908272 0.461049 -0.879277 0.475243 -0.941788 0.448635 0.458428 -0.851860 0.483846 0.480181 -0.891220 0.477106 0.475842 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2954 9.3958 9.4052 9.3918 8.8205 0.4732 0.4775 0.5464 0.5315 8.9040 0.5212 8.9379 0.5332 0.5257 0.5287 8.9083 0.5390 8.8793 0.5248 8.9418 0.5514 0.5416 8.8519 0.5162 0.5198 8.8912 0.5229 0.5242 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7046 -0.3958 -0.4052 -0.3918 -0.8205 0.5268 0.5225 0.4536 0.4685 -0.9040 0.4788 -0.9379 0.4668 0.4743 0.4713 -0.9083 0.4610 -0.8793 0.4752 -0.9418 0.4486 0.4584 -0.8519 0.4838 0.4802 -0.8912 0.4771 0.4758 3.6596 1.0008 1.0038 1.0067 1.8083 0.7392 0.7489 0.7914 0.7848 1.6669 0.7943 1.6332 0.8134 0.7604 0.7985 1.6307 0.8064 1.6779 0.7601 1.6068 0.8237 0.8124 1.7454 0.7509 0.7583 1.7082 0.7940 0.7589 3.6596 1.0008 1.0038 1.0067 1.8083 0.7392 0.7489 0.7914 0.7848 1.6669 0.7943 1.6332 0.8134 0.7604 0.7985 1.6307 0.8064 1.6779 0.7601 1.6068 0.8237 0.8124 1.7454 0.7509 0.7583 1.7082 0.7940 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9546 0.8960 0.9748 0.7786 0.4614 0.5105 0.2714 0.2321 0.7599 0.7296 0.6375 0.7599 0.1544 0.6218 0.6749 0.1903 0.1208 0.6978 0.1396 0.1074 0.7581 0.1598 0.6839 0.6863 0.1256 0.7495 0.7442 0.6317 0.7571 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 14 22 15 16 15 20 16 22 17 18 17 26 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011693329 -934.230804918215 -9.78652 8.91355 -0.87297 19.73600 -17.20628 2.52972 3.11929 -3.23738 -0.11809 2.67871 6.80874