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:.56,-1.3997,.3268;.1129,-.9781,-.9352;-.0198,-2.6287,.6221;1.9412,-1.4989,.3287;.1577,-.4236,1.3761;.6281,.5091,1.3114;-.8823,-.2439,1.4539;3.6555,.3948,-.0699;-2.512,.7026,-1.3906;-2.2737,.0296,1.5219;-2.6944,-.844,1.3549;1.2352,1.824,1.2003;.6879,2.2709,.5199;-2.4506,.5659,.7095;2.099,1.6715,.7516;3.4734,1.3102,-.2967;2.9406,1.2534,-1.1086;-2.6224,1.4236,-.7642;-1.8028,1.9512,-.8564;-.2218,2.7597,-.958;-.1828,3.6912,-1.1965;.3533,2.2937,-1.5974;1.5355,1.1569,-2.366;1.1173,.3244,-2.1054;1.6529,1.0979,-3.3205;-3.1722,-2.4916,.9409;-3.325,-2.9609,1.7643;-2.2988,-2.7853,.6619; 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 942.8467524618 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 1.956e-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 0.013 sec Total time needed 0.028 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:.56,-1.3997,.3268;.1129,-.9781,-.9352;-.0198,-2.6287,.6221;1.9412,-1.4989,.3287;.1577,-.4236,1.3761;.6281,.5091,1.3114;-.8823,-.2439,1.4539;3.6555,.3948,-.0699;-2.512,.7026,-1.3906;-2.2737,.0296,1.5219;-2.6944,-.844,1.3549;1.2352,1.824,1.2003;.6879,2.2709,.5199;-2.4506,.5659,.7095;2.099,1.6715,.7516;3.4734,1.3102,-.2967;2.9406,1.2534,-1.1086;-2.6224,1.4236,-.7642;-1.8028,1.9512,-.8564;-.2218,2.7597,-.958;-.1828,3.6912,-1.1965;.3533,2.2937,-1.5974;1.5355,1.1569,-2.366;1.1173,.3244,-2.1054;1.6529,1.0979,-3.3205;-3.1722,-2.4916,.9409;-3.325,-2.9609,1.7643;-2.2988,-2.7853,.6619; 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 1974 GEPOL Volume 1266.9426 GEPOL Surface-area 925.4943 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31620917 942.84675246 -1877.16296163 -3173.67038859 1296.50742696 -0.07844456 -1862.85917077 928.54296160 2.00621753 56.000069943485 56.000069943485 112.000139886970 -59.253476629018 -5.082827578840 -64.336304207858 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 -681.7605 -681.6969 -681.6418 -530.9311 -530.7796 -530.5961 -530.4985 -530.3364 -530.2743 -530.2736 -530.2085 -192.2184 -35.7484 -34.4214 -34.4108 -31.2978 -30.8257 -30.5998 -30.4837 -30.3830 -30.2143 -29.9095 -29.7942 -17.6597 -17.1106 -16.6766 -16.3182 -16.2378 -16.0612 -16.0510 -16.0282 -15.9794 -15.9027 -15.3497 -15.0276 -13.5082 -13.3135 -13.1119 -13.0234 -12.7727 -12.7210 -12.5937 -12.3718 -12.2708 -12.1980 -11.8866 -11.7507 -11.5862 -11.3247 -10.5544 -10.4136 -10.3342 -10.2816 -10.1417 -10.0887 -10.0458 2.7526 3.5828 4.1780 4.6935 4.9129 5.8165 5.9347 6.3997 6.8325 7.2630 7.7611 7.8887 8.0529 8.6759 8.7015 8.9567 9.1733 9.7319 10.4104 10.6687 11.7155 12.9314 14.2687 14.9684 21.4953 22.2189 22.6723 23.0129 23.4460 23.8053 24.0898 24.1719 24.6080 25.1061 25.6402 25.7462 25.9386 26.3155 26.4843 26.6948 27.0105 27.4502 27.8299 28.2998 28.4543 28.8809 29.3459 29.7550 29.8822 30.0435 30.6268 30.7983 30.9854 31.3374 31.5627 31.8375 32.0288 32.4052 32.5914 32.7427 32.8643 33.1460 33.3972 33.5622 34.0809 34.5231 34.7923 34.9093 35.0078 36.2894 36.6597 36.8160 36.9728 37.5150 37.9483 38.1543 39.0299 40.3340 41.1469 41.3768 42.4784 45.1744 46.2283 46.5454 47.3844 47.6083 47.6945 47.7611 47.8854 47.9103 48.0121 48.1351 48.1839 48.2285 48.2981 48.3468 48.4488 48.5081 48.6165 48.6675 48.7502 48.8641 49.0730 49.1672 49.2689 49.3777 50.1010 51.0180 51.5384 51.8893 52.4320 52.6611 53.0213 53.4068 53.7603 54.6226 55.0066 56.2324 56.7284 60.9229 65.3815 66.3408 66.9935 67.2082 67.8417 67.9575 68.6680 69.4702 69.6733 70.4311 71.5327 72.6866 72.9264 73.2569 73.6702 74.2582 74.9698 75.7301 77.3033 80.9851 83.1836 88.1049 89.1013 89.1966 270.4447 687.0765 688.5226 691.1538 692.1323 693.2444 695.5468 697.1491 699.2808 890.3644 891.6201 899.3322 -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 0.700943 -0.406242 -0.394517 -0.391348 -0.818991 0.523165 0.522435 0.461739 0.460926 -0.939710 0.466960 -0.931955 0.467287 0.468332 0.464343 -0.899282 0.461798 -0.907214 0.468059 -0.882987 0.477580 0.475543 -0.871271 0.479576 0.481930 -0.876400 0.471339 0.467963 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 4.2991 9.4062 9.3945 9.3913 8.8190 0.4768 0.4776 0.5383 0.5391 8.9397 0.5330 8.9320 0.5327 0.5317 0.5357 8.8993 0.5382 8.9072 0.5319 8.8830 0.5224 0.5245 8.8713 0.5204 0.5181 8.8764 0.5287 0.5320 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 0.7009 -0.4062 -0.3945 -0.3913 -0.8190 0.5232 0.5224 0.4617 0.4609 -0.9397 0.4670 -0.9320 0.4673 0.4683 0.4643 -0.8993 0.4618 -0.9072 0.4681 -0.8830 0.4776 0.4755 -0.8713 0.4796 0.4819 -0.8764 0.4713 0.4680 3.6662 1.0032 1.0070 1.0092 1.8082 0.7459 0.7453 0.7779 0.7728 1.6311 0.8072 1.6403 0.8045 0.8087 0.8122 1.6514 0.8049 1.6433 0.8028 1.7153 0.7574 0.7919 1.7214 0.7747 0.7541 1.6755 0.7625 0.7799 3.6662 1.0032 1.0070 1.0092 1.8082 0.7459 0.7453 0.7779 0.7728 1.6311 0.8072 1.6403 0.8045 0.8087 0.8122 1.6514 0.8049 1.6433 0.8028 1.7153 0.7574 0.7919 1.7214 0.7747 0.7541 1.6755 0.7625 0.7799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8963 0.9369 0.9597 0.7897 0.4881 0.4710 0.2536 0.2695 0.7639 0.7706 0.6571 0.6394 0.1496 0.6695 0.6537 0.1334 0.1681 0.1577 0.6957 0.1083 0.6731 0.1295 0.7557 0.6607 0.1271 0.7041 0.7526 0.7646 0.7401 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 13 17 14 15 15 16 16 22 17 18 18 19 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011676866 -934.230668916448 -5.79046 5.60269 -0.18777 15.84926 -14.73715 1.11211 -3.78715 0.79196 -2.99518 3.20050 8.13501 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:.5588,-1.3936,.327;.1023,-.9687,-.9322;-.0152,-2.6266,.6239;1.9422,-1.4909,.3206;.1605,-.4196,1.3815;.6309,.5131,1.3169;-.8801,-.2407,1.4607;3.6503,.3888,-.0737;-2.5176,.7034,-1.4016;-2.2733,.0264,1.521;-2.6927,-.8473,1.3511;1.24,1.8277,1.2038;.6941,2.2745,.5225;-2.4483,.5629,.708;2.1026,1.6734,.753;3.4733,1.3078,-.2978;2.9418,1.256,-1.1117;-2.62,1.4178,-.7646;-1.799,1.9429,-.8583;-.2213,2.7554,-.955;-.1861,3.6872,-1.1952;.3568,2.2919,-1.5942;1.5368,1.1578,-2.3663;1.1199,.3257,-2.1064;1.6505,1.1004,-3.3209;-3.1738,-2.4928,.9364;-3.3367,-2.9501,1.7675;-2.3049,-2.8068,.6628; 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 942.9015317903 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 1.970e-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 0.013 sec Total time needed 0.027 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:.5588,-1.3936,.327;.1023,-.9687,-.9322;-.0152,-2.6266,.6239;1.9422,-1.4909,.3206;.1605,-.4196,1.3815;.6309,.5131,1.3169;-.8801,-.2407,1.4607;3.6503,.3888,-.0737;-2.5176,.7034,-1.4016;-2.2733,.0264,1.521;-2.6927,-.8473,1.3511;1.24,1.8277,1.2038;.6941,2.2745,.5225;-2.4483,.5629,.708;2.1026,1.6734,.753;3.4733,1.3078,-.2978;2.9418,1.256,-1.1117;-2.62,1.4178,-.7646;-1.799,1.9429,-.8583;-.2213,2.7554,-.955;-.1861,3.6872,-1.1952;.3568,2.2919,-1.5942;1.5368,1.1578,-2.3663;1.1199,.3257,-2.1064;1.6505,1.1004,-3.3209;-3.1738,-2.4928,.9364;-3.3367,-2.9501,1.7675;-2.3049,-2.8068,.6628; 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 1979 GEPOL Volume 1267.7155 GEPOL Surface-area 926.3001 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31624828 942.90153179 -1877.21778007 -3173.83902705 1296.62124698 -0.07843773 -1862.83700374 928.52075546 2.00624164 56.000076939870 56.000076939870 112.000153879740 -59.250492192535 -5.082526724426 -64.333018916961 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 -681.7674 -681.6961 -681.6462 -530.9379 -530.7739 -530.6057 -530.5261 -530.3337 -530.2833 -530.2669 -530.1995 -192.2408 -35.7321 -34.4102 -34.4051 -31.2939 -30.8309 -30.5895 -30.4842 -30.3757 -30.2039 -29.9030 -29.7874 -17.6509 -17.1077 -16.6768 -16.3055 -16.2138 -16.0590 -16.0420 -16.0180 -15.9697 -15.8933 -15.3419 -15.0169 -13.5114 -13.3166 -13.1094 -13.0192 -12.7745 -12.7231 -12.5951 -12.3700 -12.2676 -12.1981 -11.8831 -11.7510 -11.5871 -11.3274 -10.5561 -10.4138 -10.3353 -10.2807 -10.1395 -10.0857 -10.0392 2.7538 3.5748 4.1708 4.6938 4.9040 5.8004 5.9274 6.3885 6.8239 7.2563 7.7662 7.8886 8.0467 8.6311 8.7019 8.9561 9.1692 9.7462 10.4051 10.6246 11.6884 12.9017 14.2231 14.9159 21.4941 22.2130 22.6645 23.0114 23.4412 23.8076 24.0808 24.1640 24.6047 25.1034 25.6195 25.7437 25.9372 26.3002 26.4847 26.6940 27.0030 27.4524 27.8267 28.3171 28.4520 28.9017 29.3455 29.7599 29.8732 30.0447 30.6271 30.7942 30.9926 31.3486 31.5420 31.8191 32.0500 32.3997 32.5909 32.7425 32.8739 33.1695 33.4000 33.5642 34.0800 34.5323 34.7976 34.8982 34.9779 36.2857 36.6439 36.8122 36.9548 37.5034 37.9636 38.1618 39.0186 40.2640 41.1268 41.3618 42.4439 45.1392 46.1517 46.5073 47.3866 47.6079 47.6785 47.7556 47.8733 47.9079 48.0082 48.1393 48.1810 48.2238 48.2913 48.3464 48.4524 48.5029 48.6140 48.6714 48.7459 48.8461 49.0009 49.1592 49.2564 49.3503 50.0872 51.0267 51.5366 51.8661 52.4332 52.6578 53.0091 53.3988 53.7704 54.6218 55.0034 56.2041 56.6993 60.8592 65.2908 66.3091 66.9322 67.1558 67.8162 67.9487 68.6747 69.4227 69.6478 70.4108 71.5631 72.6948 72.8486 73.2307 73.6579 74.2687 74.9530 75.7494 77.2753 80.9319 83.1393 88.0472 89.0404 89.1186 270.3549 687.0674 688.4818 691.1444 692.1363 693.2536 695.5549 697.1465 699.2550 890.3037 891.5803 899.2747 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 0.703972 -0.407325 -0.395415 -0.392809 -0.819411 0.523089 0.522583 0.461672 0.460922 -0.940141 0.467082 -0.931833 0.467142 0.468472 0.464302 -0.899522 0.461902 -0.907249 0.468138 -0.883099 0.477564 0.475635 -0.870939 0.479665 0.481980 -0.876029 0.471554 0.468100 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 4.2960 9.4073 9.3954 9.3928 8.8194 0.4769 0.4774 0.5383 0.5391 8.9401 0.5329 8.9318 0.5329 0.5315 0.5357 8.8995 0.5381 8.9072 0.5319 8.8831 0.5224 0.5244 8.8709 0.5203 0.5180 8.8760 0.5284 0.5319 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 0.7040 -0.4073 -0.3954 -0.3928 -0.8194 0.5231 0.5226 0.4617 0.4609 -0.9401 0.4671 -0.9318 0.4671 0.4685 0.4643 -0.8995 0.4619 -0.9072 0.4681 -0.8831 0.4776 0.4756 -0.8709 0.4797 0.4820 -0.8760 0.4716 0.4681 3.6624 1.0020 1.0060 1.0076 1.8081 0.7460 0.7450 0.7782 0.7729 1.6307 0.8071 1.6405 0.8046 0.8085 0.8122 1.6512 0.8047 1.6433 0.8027 1.7153 0.7574 0.7918 1.7220 0.7744 0.7541 1.6760 0.7623 0.7793 3.6624 1.0020 1.0060 1.0076 1.8081 0.7460 0.7450 0.7782 0.7729 1.6307 0.8071 1.6405 0.8046 0.8085 0.8122 1.6512 0.8047 1.6433 0.8027 1.7153 0.7574 0.7918 1.7220 0.7744 0.7541 1.6760 0.7623 0.7793 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8952 0.9370 0.9572 0.7890 0.4883 0.4711 0.2535 0.2693 0.7636 0.7707 0.6569 0.6390 0.1497 0.6698 0.6537 0.1333 0.1683 0.1578 0.6955 0.1083 0.6726 0.1298 0.7558 0.6603 0.1273 0.7043 0.7526 0.7643 0.7410 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 13 17 14 15 15 16 16 22 17 18 18 19 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011677539 -934.230756983819 -5.79165 5.58142 -0.21023 15.79469 -14.68823 1.10646 -3.78635 0.78484 -3.00152 3.20586 8.14865 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:.5589,-1.3833,.3275;.0904,-.9549,-.9281;-.0054,-2.6223,.6253;1.9447,-1.4752,.3108;.1644,-.4133,1.3891;.635,.5195,1.3254;-.8777,-.2375,1.4654;3.64,.3804,-.0804;-2.5249,.704,-1.4162;-2.2719,.0219,1.5175;-2.6851,-.8547,1.3461;1.2495,1.8329,1.2112;.7027,2.2787,.5299;-2.4452,.5542,.7007;2.1091,1.6756,.7552;3.474,1.3035,-.3011;2.9413,1.2592,-1.1155;-2.6176,1.4097,-.7668;-1.7934,1.9304,-.8597;-.2191,2.7477,-.9489;-.1904,3.6788,-1.1937;.3604,2.2861,-1.589;1.5396,1.1609,-2.3674;1.1229,.3286,-2.1095;1.6472,1.1077,-3.3227;-3.1815,-2.4948,.9321;-3.3579,-2.9333,1.7729;-2.3179,-2.8347,.6689; 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 943.0383478468 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 1.982e-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 0.024 sec Total time needed 0.038 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:.5589,-1.3833,.3275;.0904,-.9549,-.9281;-.0054,-2.6223,.6253;1.9447,-1.4752,.3108;.1644,-.4133,1.3891;.635,.5195,1.3254;-.8777,-.2375,1.4654;3.64,.3804,-.0804;-2.5249,.704,-1.4162;-2.2719,.0219,1.5175;-2.6851,-.8547,1.3461;1.2495,1.8329,1.2112;.7027,2.2787,.5299;-2.4452,.5542,.7007;2.1091,1.6756,.7552;3.474,1.3035,-.3011;2.9413,1.2592,-1.1155;-2.6176,1.4097,-.7668;-1.7934,1.9304,-.8597;-.2191,2.7477,-.9489;-.1904,3.6788,-1.1937;.3604,2.2861,-1.589;1.5396,1.1609,-2.3674;1.1229,.3286,-2.1095;1.6472,1.1077,-3.3227;-3.1815,-2.4948,.9321;-3.3579,-2.9333,1.7729;-2.3179,-2.8347,.6689; 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 1981 GEPOL Volume 1268.4416 GEPOL Surface-area 927.0676 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31624682 943.03834785 -1877.35459467 -3174.15939672 1296.80480206 -0.07865484 -1862.81376908 928.49752226 2.00626682 56.000084520866 56.000084520866 112.000169041732 -59.247377095557 -5.082239162243 -64.329616257800 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 -681.7710 -681.6919 -681.6466 -530.9462 -530.7800 -530.6067 -530.5419 -530.3364 -530.2834 -530.2648 -530.2011 -192.2599 -35.7122 -34.3994 -34.3920 -31.2911 -30.8384 -30.5816 -30.4844 -30.3704 -30.1966 -29.8984 -29.7822 -17.6349 -17.1088 -16.6781 -16.2903 -16.1861 -16.0599 -16.0296 -16.0056 -15.9610 -15.8807 -15.3314 -15.0030 -13.5142 -13.3214 -13.1048 -13.0132 -12.7795 -12.7262 -12.5972 -12.3695 -12.2650 -12.1961 -11.8806 -11.7541 -11.5855 -11.3326 -10.5610 -10.4116 -10.3339 -10.2814 -10.1376 -10.0833 -10.0382 2.7550 3.5640 4.1668 4.6950 4.8971 5.7847 5.9212 6.3714 6.8155 7.2519 7.7768 7.8913 8.0500 8.5711 8.7152 8.9540 9.1595 9.7632 10.4029 10.5790 11.6572 12.8711 14.1692 14.8634 21.4888 22.2076 22.6464 23.0110 23.4322 23.8167 24.0729 24.1565 24.6018 25.1018 25.5970 25.7404 25.9406 26.2902 26.4841 26.6961 27.0021 27.4506 27.8258 28.3359 28.4538 28.9304 29.3513 29.7744 29.8589 30.0386 30.6157 30.7900 31.0058 31.3613 31.5178 31.8020 32.0761 32.3855 32.5863 32.7434 32.8848 33.2200 33.4100 33.5723 34.0819 34.5557 34.8081 34.8869 34.9451 36.2866 36.6402 36.8079 36.9401 37.4955 38.0067 38.1990 39.0261 40.1553 41.1034 41.3378 42.4073 45.0943 46.0737 46.4644 47.3856 47.6033 47.6658 47.7451 47.8630 47.9006 48.0012 48.1409 48.1772 48.2184 48.2868 48.3474 48.4567 48.4963 48.6122 48.6709 48.7345 48.8292 48.9283 49.1521 49.2416 49.3162 50.0684 51.0254 51.5235 51.8389 52.4316 52.6569 52.9932 53.4001 53.7876 54.6269 55.0028 56.1859 56.6803 60.7989 65.1995 66.2640 66.8705 67.1146 67.7935 67.9641 68.7013 69.3740 69.6365 70.3826 71.6107 72.7041 72.7832 73.2293 73.6507 74.2650 74.9196 75.7838 77.2335 80.8718 83.0945 87.9834 88.9657 89.0559 270.2610 687.0531 688.4342 691.1488 692.1550 693.2809 695.5799 697.1588 699.2460 890.2434 891.5435 899.2153 -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 0.706852 -0.408519 -0.396275 -0.394581 -0.819867 0.522882 0.522879 0.461369 0.460984 -0.940676 0.467189 -0.931540 0.467017 0.468625 0.464144 -0.899824 0.461978 -0.907164 0.468208 -0.883267 0.477443 0.475711 -0.870573 0.479901 0.482222 -0.875052 0.471750 0.468182 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 4.2931 9.4085 9.3963 9.3946 8.8199 0.4771 0.4771 0.5386 0.5390 8.9407 0.5328 8.9315 0.5330 0.5314 0.5359 8.8998 0.5380 8.9072 0.5318 8.8833 0.5226 0.5243 8.8706 0.5201 0.5178 8.8751 0.5283 0.5318 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 0.7069 -0.4085 -0.3963 -0.3946 -0.8199 0.5229 0.5229 0.4614 0.4610 -0.9407 0.4672 -0.9315 0.4670 0.4686 0.4641 -0.8998 0.4620 -0.9072 0.4682 -0.8833 0.4774 0.4757 -0.8706 0.4799 0.4822 -0.8751 0.4717 0.4682 3.6590 1.0007 1.0048 1.0057 1.8081 0.7463 0.7445 0.7789 0.7729 1.6302 0.8070 1.6410 0.8046 0.8083 0.8123 1.6511 0.8046 1.6435 0.8026 1.7151 0.7575 0.7917 1.7230 0.7740 0.7538 1.6773 0.7620 0.7784 3.6590 1.0007 1.0048 1.0057 1.8081 0.7463 0.7445 0.7789 0.7729 1.6302 0.8070 1.6410 0.8046 0.8083 0.8123 1.6511 0.8046 1.6435 0.8026 1.7151 0.7575 0.7917 1.7230 0.7740 0.7538 1.6773 0.7620 0.7784 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8941 0.9380 0.9537 0.7885 0.4887 0.4707 0.2535 0.2694 0.7631 0.7708 0.6564 0.6382 0.1499 0.6702 0.6538 0.1330 0.1689 0.1579 0.6952 0.1086 0.6719 0.1303 0.7559 0.6597 0.1279 0.7046 0.7524 0.7640 0.7426 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 13 17 14 15 15 16 16 22 17 18 18 19 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011681810 -934.230792896214 -5.81931 5.56200 -0.25732 15.69631 -14.60693 1.08938 -3.78690 0.77610 -3.01081 3.21215 8.16464 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:.5596,-1.3769,.3276;.0878,-.9458,-.926;-.0016,-2.6177,.6237;1.946,-1.4664,.3074;.1664,-.4098,1.3925;.6385,.5222,1.3307;-.8764,-.2344,1.4665;3.6334,.3767,-.0849;-2.5299,.7018,-1.4225;-2.2711,.0183,1.5132;-2.6828,-.8587,1.3395;1.2559,1.8354,1.2165;.7083,2.2807,.5355;-2.4438,.5509,.696;2.1139,1.6764,.7579;3.4739,1.3012,-.304;2.9404,1.2608,-1.118;-2.6165,1.405,-.77;-1.7884,1.92,-.8613;-.2175,2.7421,-.9444;-.1942,3.6727,-1.1919;.3637,2.2824,-1.5845;1.5409,1.1634,-2.3687;1.1247,.3301,-2.1131;1.6453,1.1143,-3.3248;-3.1882,-2.4963,.9339;-3.3689,-2.9269,1.7772;-2.3276,-2.8455,.6746; 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 943.2629376818 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 1.988e-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 0.011 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:.5596,-1.3769,.3276;.0878,-.9458,-.926;-.0016,-2.6177,.6237;1.946,-1.4664,.3074;.1664,-.4098,1.3925;.6385,.5222,1.3307;-.8764,-.2344,1.4665;3.6334,.3767,-.0849;-2.5299,.7018,-1.4225;-2.2711,.0183,1.5132;-2.6828,-.8587,1.3395;1.2559,1.8354,1.2165;.7083,2.2807,.5355;-2.4438,.5509,.696;2.1139,1.6764,.7579;3.4739,1.3012,-.304;2.9404,1.2608,-1.118;-2.6165,1.405,-.77;-1.7884,1.92,-.8613;-.2175,2.7421,-.9444;-.1942,3.6727,-1.1919;.3637,2.2824,-1.5845;1.5409,1.1634,-2.3687;1.1247,.3301,-2.1131;1.6453,1.1143,-3.3248;-3.1882,-2.4963,.9339;-3.3689,-2.9269,1.7772;-2.3276,-2.8455,.6746; 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 1981 GEPOL Volume 1268.2993 GEPOL Surface-area 926.9379 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31628975 943.26293768 -1877.57922743 -3174.61555479 1297.03632735 -0.07868929 -1862.80711184 928.49082209 2.00627413 56.000086710512 56.000086710512 112.000173421023 -59.246887925369 -5.082273026768 -64.329160952137 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 -681.7679 -681.6793 -681.6458 -530.9443 -530.7893 -530.6012 -530.5345 -530.3336 -530.2754 -530.2615 -530.1975 -192.2586 -35.7067 -34.3967 -34.3858 -31.2884 -30.8418 -30.5854 -30.4840 -30.3714 -30.1958 -29.8967 -29.7792 -17.6273 -17.1102 -16.6798 -16.2857 -16.1837 -16.0617 -16.0261 -16.0009 -15.9585 -15.8761 -15.3280 -14.9991 -13.5159 -13.3232 -13.1021 -13.0102 -12.7814 -12.7276 -12.5967 -12.3691 -12.2637 -12.1931 -11.8788 -11.7547 -11.5826 -11.3327 -10.5644 -10.4098 -10.3335 -10.2800 -10.1353 -10.0803 -10.0358 2.7580 3.5648 4.1705 4.6964 4.8986 5.7861 5.9225 6.3670 6.8141 7.2539 7.7871 7.8962 8.0576 8.5576 8.7292 8.9546 9.1554 9.7754 10.4046 10.5623 11.6541 12.8640 14.1551 14.8564 21.4887 22.2062 22.6368 23.0127 23.4261 23.8229 24.0692 24.1554 24.6021 25.1033 25.5951 25.7386 25.9442 26.2905 26.4843 26.6991 27.0114 27.4520 27.8284 28.3429 28.4567 28.9406 29.3570 29.7848 29.8492 30.0336 30.6048 30.7935 31.0142 31.3732 31.5233 31.8014 32.0909 32.3790 32.5853 32.7415 32.8944 33.2432 33.4182 33.5821 34.0877 34.5730 34.8165 34.8867 34.9319 36.2933 36.6416 36.8081 36.9448 37.4959 38.0316 38.2320 39.0371 40.0984 41.0919 41.3264 42.3923 45.0905 46.0646 46.4536 47.3846 47.6047 47.6604 47.7421 47.8647 47.8933 47.9983 48.1417 48.1759 48.2164 48.2872 48.3492 48.4590 48.4982 48.6163 48.6689 48.7301 48.8290 48.9208 49.1504 49.2380 49.3032 50.0615 51.0229 51.5170 51.8297 52.4291 52.6664 52.9855 53.4027 53.8087 54.6292 55.0043 56.1853 56.6894 60.7936 65.1929 66.2476 66.8665 67.1191 67.8022 67.9981 68.7424 69.3655 69.6388 70.3694 71.6606 72.7092 72.7957 73.2545 73.6564 74.2811 74.9024 75.8019 77.2166 80.8500 83.0938 87.9756 88.9579 89.0485 270.2534 687.0479 688.4266 691.1676 692.1726 693.3091 695.6005 697.1635 699.2448 890.2419 891.5408 899.2101 -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 0.706768 -0.408631 -0.396081 -0.395094 -0.819856 0.522712 0.523038 0.461146 0.460960 -0.941041 0.467253 -0.931327 0.466917 0.468696 0.464054 -0.899908 0.461958 -0.907136 0.468233 -0.883295 0.477329 0.475765 -0.870567 0.480113 0.482419 -0.874275 0.471733 0.468117 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 4.2932 9.4086 9.3961 9.3951 8.8199 0.4773 0.4770 0.5389 0.5390 8.9410 0.5327 8.9313 0.5331 0.5313 0.5359 8.8999 0.5380 8.9071 0.5318 8.8833 0.5227 0.5242 8.8706 0.5199 0.5176 8.8743 0.5283 0.5319 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 0.7068 -0.4086 -0.3961 -0.3951 -0.8199 0.5227 0.5230 0.4611 0.4610 -0.9410 0.4673 -0.9313 0.4669 0.4687 0.4641 -0.8999 0.4620 -0.9071 0.4682 -0.8833 0.4773 0.4758 -0.8706 0.4801 0.4824 -0.8743 0.4717 0.4681 3.6592 1.0005 1.0050 1.0052 1.8083 0.7466 0.7442 0.7793 0.7729 1.6297 0.8070 1.6413 0.8046 0.8082 0.8124 1.6510 0.8047 1.6436 0.8026 1.7151 0.7576 0.7916 1.7233 0.7737 0.7537 1.6783 0.7620 0.7781 3.6592 1.0005 1.0050 1.0052 1.8083 0.7466 0.7442 0.7793 0.7729 1.6297 0.8070 1.6413 0.8046 0.8082 0.8124 1.6510 0.8047 1.6436 0.8026 1.7151 0.7576 0.7916 1.7233 0.7737 0.7537 1.6783 0.7620 0.7781 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8941 0.9394 0.9523 0.7884 0.4891 0.4705 0.2534 0.2694 0.7629 0.7708 0.6560 0.6377 0.1503 0.6705 0.6539 0.1328 0.1693 0.1579 0.6952 0.1087 0.6715 0.1307 0.7560 0.6593 0.1283 0.7046 0.7522 0.7640 0.7435 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 13 17 14 15 15 16 16 22 17 18 18 19 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011686156 -934.230805159167 -5.83963 5.55748 -0.28214 15.63407 -14.55580 1.07827 -3.78482 0.77031 -3.01450 3.21395 8.16922 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:.5611,-1.374,.3273;.092,-.9418,-.9263;-.0017,-2.6138,.6211;1.9471,-1.4635,.3093;.1669,-.4081,1.3926;.6407,.5229,1.3328;-.8764,-.2327,1.4636;3.6316,.3766,-.0877;-2.5287,.6985,-1.4248;-2.2704,.0175,1.5091;-2.6826,-.8603,1.3398;1.2601,1.8361,1.2203;.7115,2.2811,.54;-2.4452,.5471,.6903;2.1174,1.6767,.7606;3.4732,1.3007,-.3066;2.9386,1.2604,-1.1197;-2.6166,1.4019,-.7738;-1.7876,1.9162,-.8624;-.217,2.7381,-.9406;-.1954,3.6684,-1.1885;.3641,2.279,-1.5812;1.5409,1.1662,-2.3707;1.1256,.3316,-2.1166;1.6452,1.1194,-3.3269;-3.1937,-2.4958,.9391;-3.374,-2.9273,1.7805;-2.3346,-2.8451,.6785; 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 943.4410897484 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 1.987e-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 0.013 sec Total time needed 0.027 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:.5611,-1.374,.3273;.092,-.9418,-.9263;-.0017,-2.6138,.6211;1.9471,-1.4635,.3093;.1669,-.4081,1.3926;.6407,.5229,1.3328;-.8764,-.2327,1.4636;3.6316,.3766,-.0877;-2.5287,.6985,-1.4248;-2.2704,.0175,1.5091;-2.6826,-.8603,1.3398;1.2601,1.8361,1.2203;.7115,2.2811,.54;-2.4452,.5471,.6903;2.1174,1.6767,.7606;3.4732,1.3007,-.3066;2.9386,1.2604,-1.1197;-2.6166,1.4019,-.7738;-1.7876,1.9162,-.8624;-.217,2.7381,-.9406;-.1954,3.6684,-1.1885;.3641,2.279,-1.5812;1.5409,1.1662,-2.3707;1.1256,.3316,-2.1166;1.6452,1.1194,-3.3269;-3.1937,-2.4958,.9391;-3.374,-2.9273,1.7805;-2.3346,-2.8451,.6785; 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 1981 GEPOL Volume 1267.7653 GEPOL Surface-area 926.4874 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31634544 943.44108975 -1877.75743519 -3174.97352704 1297.21609186 -0.07869369 -1862.82294151 928.50659607 2.00625709 56.000090533412 56.000090533412 112.000181066824 -59.248687601153 -5.082488287557 -64.331175888710 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 -681.7684 -681.6800 -681.6449 -530.9418 -530.7900 -530.6007 -530.5370 -530.3333 -530.2747 -530.2616 -530.1985 -192.2517 -35.7123 -34.3988 -34.3894 -31.2883 -30.8429 -30.5981 -30.4850 -30.3777 -30.2009 -29.8988 -29.7801 -17.6266 -17.1146 -16.6830 -16.2872 -16.1962 -16.0662 -16.0294 -16.0031 -15.9623 -15.8777 -15.3309 -15.0029 -13.5179 -13.3251 -13.1029 -13.0115 -12.7820 -12.7311 -12.5982 -12.3706 -12.2653 -12.1928 -11.8794 -11.7554 -11.5822 -11.3324 -10.5650 -10.4099 -10.3381 -10.2805 -10.1357 -10.0796 -10.0374 2.7605 3.5684 4.1756 4.6973 4.9030 5.7928 5.9269 6.3690 6.8159 7.2575 7.7929 7.9017 8.0658 8.5662 8.7387 8.9543 9.1528 9.7806 10.4090 10.5677 11.6605 12.8693 14.1610 14.8705 21.4910 22.2059 22.6286 23.0109 23.4204 23.8248 24.0693 24.1558 24.5991 25.1045 25.5985 25.7393 25.9447 26.2944 26.4843 26.7003 27.0190 27.4529 27.8288 28.3438 28.4613 28.9363 29.3634 29.7878 29.8431 30.0271 30.5940 30.7911 31.0170 31.3787 31.5403 31.8061 32.0960 32.3749 32.5828 32.7394 32.9016 33.2464 33.4191 33.5886 34.0925 34.5800 34.8203 34.8952 34.9386 36.2999 36.6494 36.8080 36.9554 37.4990 38.0428 38.2481 39.0424 40.0799 41.0903 41.3193 42.3956 45.1038 46.0909 46.4614 47.3832 47.6066 47.6639 47.7408 47.8702 47.8871 47.9963 48.1400 48.1743 48.2167 48.2868 48.3488 48.4579 48.5006 48.6218 48.6644 48.7290 48.8317 48.9460 49.1500 49.2391 49.2956 50.0656 51.0170 51.5146 51.8325 52.4224 52.6773 52.9778 53.4011 53.8222 54.6299 55.0008 56.1860 56.7038 60.8142 65.2201 66.2551 66.8915 67.1418 67.8206 68.0241 68.7678 69.3797 69.6540 70.3652 71.6903 72.7206 72.8361 73.2790 73.6731 74.2862 74.8968 75.8229 77.2200 80.8629 83.1095 87.9919 88.9894 89.0641 270.2854 687.0476 688.4265 691.1759 692.1902 693.3197 695.6105 697.1631 699.2541 890.2638 891.5481 899.2256 -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 0.705250 -0.408194 -0.395602 -0.394879 -0.819766 0.522609 0.523213 0.461088 0.461034 -0.941253 0.467376 -0.931287 0.466862 0.468778 0.464099 -0.900090 0.461978 -0.907195 0.468265 -0.883457 0.477267 0.475829 -0.870479 0.480188 0.482509 -0.874113 0.471854 0.468115 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 4.2948 9.4082 9.3956 9.3949 8.8198 0.4774 0.4768 0.5389 0.5390 8.9413 0.5326 8.9313 0.5331 0.5312 0.5359 8.9001 0.5380 8.9072 0.5317 8.8835 0.5227 0.5242 8.8705 0.5198 0.5175 8.8741 0.5281 0.5319 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 0.7052 -0.4082 -0.3956 -0.3949 -0.8198 0.5226 0.5232 0.4611 0.4610 -0.9413 0.4674 -0.9313 0.4669 0.4688 0.4641 -0.9001 0.4620 -0.9072 0.4683 -0.8835 0.4773 0.4758 -0.8705 0.4802 0.4825 -0.8741 0.4719 0.4681 3.6612 1.0010 1.0054 1.0054 1.8083 0.7468 0.7439 0.7794 0.7728 1.6294 0.8069 1.6414 0.8046 0.8081 0.8123 1.6508 0.8047 1.6436 0.8026 1.7149 0.7576 0.7916 1.7236 0.7736 0.7536 1.6786 0.7619 0.7778 3.6612 1.0010 1.0054 1.0054 1.8083 0.7468 0.7439 0.7794 0.7728 1.6294 0.8069 1.6414 0.8046 0.8081 0.8123 1.6508 0.8047 1.6436 0.8026 1.7149 0.7576 0.7916 1.7236 0.7736 0.7536 1.6786 0.7619 0.7778 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8947 0.9405 0.9524 0.7887 0.4894 0.4700 0.2532 0.2696 0.7629 0.7707 0.6557 0.6373 0.1505 0.6707 0.6540 0.1326 0.1697 0.1577 0.6951 0.1089 0.6712 0.1309 0.7561 0.6589 0.1286 0.7045 0.7521 0.7639 0.7440 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 13 17 14 15 15 16 16 22 17 18 18 19 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011688091 -934.230821102652 -5.85697 5.56535 -0.29162 15.60148 -14.53421 1.06726 -3.78165 0.76773 -3.01393 3.21058 8.16066 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:.5611,-1.374,.3273;.092,-.9418,-.9263;-.0017,-2.6138,.6211;1.9471,-1.4635,.3093;.1669,-.4081,1.3926;.6407,.5229,1.3328;-.8764,-.2327,1.4636;3.6316,.3766,-.0877;-2.5287,.6985,-1.4248;-2.2704,.0175,1.5091;-2.6826,-.8603,1.3398;1.2601,1.8361,1.2203;.7115,2.2811,.54;-2.4452,.5471,.6903;2.1174,1.6767,.7606;3.4732,1.3007,-.3066;2.9386,1.2604,-1.1197;-2.6166,1.4019,-.7738;-1.7876,1.9162,-.8624;-.217,2.7381,-.9406;-.1954,3.6684,-1.1885;.3641,2.279,-1.5812;1.5409,1.1662,-2.3707;1.1256,.3316,-2.1166;1.6452,1.1194,-3.3269;-3.1937,-2.4958,.9391;-3.374,-2.9273,1.7805;-2.3346,-2.8451,.6785; 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 943.4410897484 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 1.987e-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 0.012 sec Total time needed 0.027 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:.5611,-1.374,.3273;.092,-.9418,-.9263;-.0017,-2.6138,.6211;1.9471,-1.4635,.3093;.1669,-.4081,1.3926;.6407,.5229,1.3328;-.8764,-.2327,1.4636;3.6316,.3766,-.0877;-2.5287,.6985,-1.4248;-2.2704,.0175,1.5091;-2.6826,-.8603,1.3398;1.2601,1.8361,1.2203;.7115,2.2811,.54;-2.4452,.5471,.6903;2.1174,1.6767,.7606;3.4732,1.3007,-.3066;2.9386,1.2604,-1.1197;-2.6166,1.4019,-.7738;-1.7876,1.9162,-.8624;-.217,2.7381,-.9406;-.1954,3.6684,-1.1885;.3641,2.279,-1.5812;1.5409,1.1662,-2.3707;1.1256,.3316,-2.1166;1.6452,1.1194,-3.3269;-3.1937,-2.4958,.9391;-3.374,-2.9273,1.7805;-2.3346,-2.8451,.6785; 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 1981 GEPOL Volume 1267.7653 GEPOL Surface-area 926.4874 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31631279 943.44108975 -1877.75740254 -3174.97160048 1297.21419794 -0.07869414 -1862.82067763 928.50436484 2.00625947 56.000090535386 56.000090535386 112.000181070772 -59.248627498246 -5.082486166504 -64.331113664750 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 -681.7666 -681.6782 -681.6434 -530.9413 -530.7915 -530.5997 -530.5286 -530.3329 -530.2712 -530.2611 -530.1960 -192.2491 -35.7112 -34.3979 -34.3884 -31.2879 -30.8432 -30.5955 -30.4847 -30.3762 -30.1995 -29.8980 -29.7794 -17.6257 -17.1143 -16.6832 -16.2868 -16.1945 -16.0648 -16.0286 -16.0025 -15.9617 -15.8769 -15.3301 -15.0022 -13.5173 -13.3248 -13.1019 -13.0109 -12.7815 -12.7299 -12.5976 -12.3690 -12.2646 -12.1921 -11.8786 -11.7548 -11.5815 -11.3319 -10.5655 -10.4091 -10.3355 -10.2800 -10.1349 -10.0787 -10.0365 2.7608 3.5695 4.1762 4.6975 4.9035 5.7938 5.9273 6.3693 6.8163 7.2580 7.7932 7.9019 8.0663 8.5671 8.7392 8.9546 9.1531 9.7810 10.4094 10.5683 11.6616 12.8705 14.1621 14.8718 21.4912 22.2064 22.6289 23.0113 23.4210 23.8252 24.0699 24.1562 24.5996 25.1050 25.5994 25.7397 25.9458 26.2955 26.4846 26.7010 27.0199 27.4538 27.8294 28.3445 28.4618 28.9367 29.3638 29.7879 29.8440 30.0278 30.5947 30.7916 31.0176 31.3792 31.5416 31.8068 32.0967 32.3755 32.5832 32.7397 32.9020 33.2468 33.4195 33.5889 34.0930 34.5804 34.8208 34.8956 34.9391 36.3004 36.6500 36.8084 36.9558 37.4994 38.0434 38.2487 39.0428 40.0806 41.0908 41.3198 42.3960 45.1046 46.0916 46.4621 47.3841 47.6070 47.6645 47.7409 47.8712 47.8884 47.9966 48.1408 48.1747 48.2164 48.2879 48.3496 48.4585 48.5013 48.6224 48.6652 48.7299 48.8328 48.9466 49.1510 49.2397 49.2977 50.0659 51.0172 51.5149 51.8329 52.4228 52.6777 52.9783 53.4019 53.8226 54.6307 55.0013 56.1868 56.7043 60.8153 65.2225 66.2552 66.8925 67.1429 67.8214 68.0247 68.7684 69.3807 69.6549 70.3659 71.6909 72.7204 72.8384 73.2799 73.6734 74.2868 74.8970 75.8233 77.2205 80.8633 83.1104 87.9930 88.9906 89.0653 270.2876 687.0483 688.4317 691.1790 692.1901 693.3218 695.6117 697.1640 699.2546 890.2653 891.5496 899.2271 -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 0.705272 -0.408196 -0.395601 -0.394889 -0.819776 0.522603 0.523214 0.461072 0.461038 -0.941270 0.467366 -0.931286 0.466851 0.468770 0.464093 -0.900055 0.461967 -0.907176 0.468251 -0.883447 0.477260 0.475832 -0.870502 0.480187 0.482529 -0.874011 0.471838 0.468065 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 9.4082 9.3956 9.3949 8.8198 0.4774 0.4768 0.5389 0.5390 8.9413 0.5326 8.9313 0.5331 0.5312 0.5359 8.9001 0.5380 8.9072 0.5317 8.8834 0.5227 0.5242 8.8705 0.5198 0.5175 8.8740 0.5282 0.5319 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 -0.4082 -0.3956 -0.3949 -0.8198 0.5226 0.5232 0.4611 0.4610 -0.9413 0.4674 -0.9313 0.4669 0.4688 0.4641 -0.9001 0.4620 -0.9072 0.4683 -0.8834 0.4773 0.4758 -0.8705 0.4802 0.4825 -0.8740 0.4718 0.4681 3.6612 1.0010 1.0054 1.0054 1.8083 0.7468 0.7439 0.7794 0.7728 1.6294 0.8069 1.6414 0.8046 0.8081 0.8123 1.6509 0.8048 1.6436 0.8026 1.7149 0.7576 0.7916 1.7236 0.7736 0.7536 1.6787 0.7619 0.7779 3.6612 1.0010 1.0054 1.0054 1.8083 0.7468 0.7439 0.7794 0.7728 1.6294 0.8069 1.6414 0.8046 0.8081 0.8123 1.6509 0.8048 1.6436 0.8026 1.7149 0.7576 0.7916 1.7236 0.7736 0.7536 1.6787 0.7619 0.7779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8947 0.9405 0.9524 0.7887 0.4895 0.4700 0.2531 0.2696 0.7629 0.7707 0.6557 0.6372 0.1505 0.6708 0.6540 0.1326 0.1697 0.1577 0.6951 0.1089 0.6712 0.1309 0.7561 0.6589 0.1286 0.7045 0.7520 0.7639 0.7440 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 13 17 14 15 15 16 16 22 17 18 18 19 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011688091 -934.230788452441 -5.85697 5.56531 -0.29166 15.60148 -14.53438 1.06709 -3.78165 0.76767 -3.01398 3.21058 8.16064