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:-.2422,-1.7553,-.134;-1.3293,-2.6187,-.0725;.9504,-2.4712,-.1884;-.3586,-.9391,-1.2649;-.2271,-.9397,1.1184;.658,-.4404,1.3;-1.0488,-.2706,1.2627;1.3712,2.2895,-.534;-3.3032,.0442,-1.3177;-2.1355,.5737,1.4678;-1.8714,1.511,1.2767;1.9373,.2978,1.5419;1.7222,1.2073,1.2396;-2.7881,.3297,.7716;2.5448,-.0334,.8525;1.22,2.6663,.368;1.8287,3.4081,.4482;-3.7981,-.2368,-.5405;-3.6516,-1.1882,-.507;3.4049,-.4524,-.7446;4.3664,-.4198,-.7863;3.1706,-1.3504,-1.002;1.6792,1.4059,-1.967;.8869,.8663,-2.0618;2.3458,.778,-1.6312;-1.3973,3.0967,.9697;-1.3903,3.536,1.8259;-.4499,3.004,.7311; 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 931.7742324968 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 1.941e-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 0.014 sec Total time needed 0.029 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:-.2422,-1.7553,-.134;-1.3293,-2.6187,-.0725;.9504,-2.4712,-.1884;-.3586,-.9391,-1.2649;-.2271,-.9397,1.1184;.658,-.4404,1.3;-1.0488,-.2706,1.2627;1.3712,2.2895,-.534;-3.3032,.0442,-1.3177;-2.1355,.5737,1.4678;-1.8714,1.511,1.2767;1.9373,.2978,1.5419;1.7222,1.2073,1.2396;-2.7881,.3297,.7716;2.5448,-.0334,.8525;1.22,2.6663,.368;1.8287,3.4081,.4482;-3.7981,-.2368,-.5405;-3.6516,-1.1882,-.507;3.4049,-.4524,-.7446;4.3664,-.4198,-.7863;3.1706,-1.3504,-1.002;1.6792,1.4059,-1.967;.8869,.8663,-2.0618;2.3458,.778,-1.6312;-1.3973,3.0967,.9697;-1.3903,3.536,1.8259;-.4499,3.004,.7311; 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 2000 GEPOL Volume 1273.6469 GEPOL Surface-area 944.0434 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31261791 931.77423250 -1866.08685040 -3152.27374254 1286.18689214 -0.08104960 -1862.83350938 928.52089147 2.00623758 56.000033989724 56.000033989724 112.000067979448 -59.253149587314 -5.082194283924 -64.335343871239 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 -681.5854 -681.5405 -681.5039 -530.8771 -530.8303 -530.5969 -530.4969 -530.3234 -530.2938 -530.2477 -530.1588 -192.1176 -35.5800 -34.2699 -34.2417 -31.2257 -30.8214 -30.6131 -30.5758 -30.2994 -30.1789 -29.8743 -29.7615 -17.5274 -17.1690 -16.4597 -16.3079 -16.1873 -16.1053 -16.0638 -16.0184 -15.9887 -15.8189 -15.1988 -14.9289 -13.5705 -13.4455 -13.0115 -12.8886 -12.8172 -12.6108 -12.4908 -12.3497 -12.1058 -12.0658 -11.8069 -11.6188 -11.4346 -11.2083 -10.6058 -10.4083 -10.3402 -10.2159 -10.1531 -10.1146 -10.0252 2.8125 3.4686 3.9450 4.7801 5.1674 5.6637 5.9278 6.0638 6.7838 7.1027 7.7494 7.8646 8.2080 8.2900 8.6245 9.0677 9.3101 9.9281 10.3210 10.6813 11.6978 13.0466 13.9264 14.9627 21.5724 22.4296 22.6339 23.0086 23.1004 23.6651 24.0402 24.2332 24.6807 24.9760 25.4317 25.4884 25.8787 26.2686 26.5608 26.7267 27.0059 27.5429 27.7957 28.0065 28.8464 28.9851 29.1423 29.7742 30.0234 30.2173 30.7857 30.8248 31.1520 31.2672 31.3263 31.9084 32.1322 32.4504 32.6566 32.8169 33.0610 33.1523 33.2044 33.8560 33.9698 34.2794 34.6536 35.0943 35.2083 36.1572 36.2794 36.6344 36.6691 37.2654 37.7870 38.1645 38.3754 39.2550 40.3902 41.2990 42.0845 45.1880 46.1335 46.4323 47.2276 47.3589 47.5515 47.8562 47.8733 47.9497 48.1094 48.1336 48.1910 48.2793 48.2854 48.3549 48.4627 48.5262 48.6052 48.6744 48.7110 48.7762 49.0003 49.0793 49.2364 49.3740 50.0235 50.6855 51.8046 52.0118 52.4108 52.7474 53.1744 53.4057 53.8999 54.7585 54.8147 56.1518 57.2806 60.7574 64.9934 65.1020 67.0436 67.2294 67.6553 68.3563 69.0999 69.4667 69.7764 70.2289 72.0090 72.5170 72.7872 73.7733 74.1219 74.7085 75.3690 76.1132 77.2886 80.9369 83.0382 87.9613 89.0492 89.0615 270.4016 686.5993 688.1138 690.6808 692.9240 693.1044 695.9837 697.0762 699.1791 890.5310 891.5271 899.3123 -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 0.694432 -0.396944 -0.401540 -0.405326 -0.824859 0.520795 0.527479 0.474657 0.472571 -0.948366 0.470883 -0.928266 0.467142 0.470724 0.467372 -0.892972 0.474140 -0.866359 0.472821 -0.853197 0.483595 0.479824 -0.905256 0.459718 0.464634 -0.910232 0.462246 0.470285 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 4.3056 9.3969 9.4015 9.4053 8.8249 0.4792 0.4725 0.5253 0.5274 8.9484 0.5291 8.9283 0.5329 0.5293 0.5326 8.8930 0.5259 8.8664 0.5272 8.8532 0.5164 0.5202 8.9053 0.5403 0.5354 8.9102 0.5378 0.5297 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 0.6944 -0.3969 -0.4015 -0.4053 -0.8249 0.5208 0.5275 0.4747 0.4726 -0.9484 0.4709 -0.9283 0.4671 0.4707 0.4674 -0.8930 0.4741 -0.8664 0.4728 -0.8532 0.4836 0.4798 -0.9053 0.4597 0.4646 -0.9102 0.4622 0.4703 3.6809 0.9998 0.9951 0.9987 1.8011 0.7511 0.7372 0.7990 0.7624 1.6172 0.8078 1.6442 0.8058 0.8031 0.8015 1.7052 0.7601 1.6916 0.7650 1.7429 0.7513 0.7589 1.6471 0.7861 0.8034 1.6409 0.7704 0.8008 3.6809 0.9998 0.9951 0.9987 1.8011 0.7511 0.7372 0.7990 0.7624 1.6172 0.8078 1.6442 0.8058 0.8031 0.8015 1.7052 0.7601 1.6916 0.7650 1.7429 0.7513 0.7589 1.6471 0.7861 0.8034 1.6409 0.7704 0.8008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9580 0.9457 0.9265 0.7776 0.5074 0.4576 0.2384 0.2745 0.6276 0.1682 0.7602 0.6280 0.6517 0.1778 0.6630 0.6855 0.1412 0.1504 0.1127 0.7585 0.1368 0.7553 0.7498 0.7438 0.1131 0.7540 0.6889 0.7717 0.6631 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 14 19 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011312232 -934.230601183890 5.06584 -2.10463 2.96122 20.41939 -17.85243 2.56696 2.92466 -3.68938 -0.76472 3.99285 10.14903 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:-.2404,-1.7558,-.1326;-1.3279,-2.6188,-.0732;.9534,-2.4696,-.1844;-.3547,-.9419,-1.2656;-.2274,-.9392,1.1192;.6574,-.4395,1.3017;-1.0489,-.2705,1.2632;1.3647,2.2879,-.533;-3.2992,.0441,-1.3198;-2.1356,.5737,1.4654;-1.8702,1.5111,1.2789;1.9376,.298,1.5424;1.723,1.2079,1.2403;-2.784,.332,.7652;2.5422,-.035,.8515;1.2202,2.6667,.3695;1.8293,3.4087,.4441;-3.7969,-.2348,-.5436;-3.6519,-1.1865,-.5073;3.4034,-.453,-.7454;4.3648,-.4198,-.792;3.1679,-1.3516,-.9998;1.6767,1.4052,-1.9663;.8838,.8659,-2.0563;2.3452,.7784,-1.6325;-1.3979,3.0973,.9721;-1.3885,3.5346,1.8293;-.4512,3.0032,.7311; 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 931.8863024170 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 1.940e-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 0.012 sec Total time needed 0.026 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:-.2404,-1.7558,-.1326;-1.3279,-2.6188,-.0732;.9534,-2.4696,-.1844;-.3547,-.9419,-1.2656;-.2274,-.9392,1.1192;.6574,-.4395,1.3017;-1.0489,-.2705,1.2632;1.3647,2.2879,-.533;-3.2992,.0441,-1.3198;-2.1356,.5737,1.4654;-1.8702,1.5111,1.2789;1.9376,.298,1.5424;1.723,1.2079,1.2403;-2.784,.332,.7652;2.5422,-.035,.8515;1.2202,2.6667,.3695;1.8293,3.4087,.4441;-3.7969,-.2348,-.5436;-3.6519,-1.1865,-.5073;3.4034,-.453,-.7454;4.3648,-.4198,-.792;3.1679,-1.3516,-.9998;1.6767,1.4052,-1.9663;.8838,.8659,-2.0563;2.3452,.7784,-1.6325;-1.3979,3.0973,.9721;-1.3885,3.5346,1.8293;-.4512,3.0032,.7311; 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 1273.4682 GEPOL Surface-area 943.7752 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31264180 931.88630242 -1866.19894422 -3152.47978862 1286.28084440 -0.08100972 -1862.83539550 928.52275370 2.00623559 56.000033031142 56.000033031142 112.000066062284 -59.253283641975 -5.082224818354 -64.335508460329 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 -681.5727 -681.5430 -681.5102 -530.8882 -530.8278 -530.5937 -530.4975 -530.3213 -530.2946 -530.2553 -530.1597 -192.1186 -35.5809 -34.2733 -34.2381 -31.2314 -30.8204 -30.6130 -30.5741 -30.3009 -30.1789 -29.8738 -29.7658 -17.5312 -17.1735 -16.4617 -16.3091 -16.1905 -16.1103 -16.0644 -16.0180 -15.9889 -15.8216 -15.1966 -14.9322 -13.5691 -13.4460 -13.0095 -12.8892 -12.8166 -12.6093 -12.4911 -12.3506 -12.1065 -12.0647 -11.8097 -11.6194 -11.4337 -11.2112 -10.6042 -10.4082 -10.3410 -10.2164 -10.1551 -10.1144 -10.0265 2.8127 3.4689 3.9442 4.7814 5.1694 5.6636 5.9284 6.0649 6.7869 7.1038 7.7462 7.8666 8.2106 8.2869 8.6340 9.0682 9.3072 9.9305 10.3200 10.6862 11.6987 13.0378 13.9330 14.9633 21.5699 22.4304 22.6369 23.0077 23.1014 23.6614 24.0410 24.2393 24.6782 24.9778 25.4335 25.4891 25.8808 26.2670 26.5573 26.7238 27.0055 27.5409 27.7919 28.0040 28.8419 28.9798 29.1479 29.7757 30.0231 30.2170 30.7853 30.8193 31.1561 31.2640 31.3218 31.9141 32.1313 32.4452 32.6550 32.8173 33.0622 33.1606 33.2047 33.8554 33.9772 34.2780 34.6580 35.0977 35.2099 36.1551 36.2728 36.6410 36.6693 37.2700 37.7952 38.1753 38.3870 39.2686 40.4153 41.3061 42.0913 45.1748 46.1663 46.4177 47.2273 47.3643 47.5505 47.8524 47.8752 47.9511 48.1078 48.1343 48.1906 48.2754 48.2864 48.3548 48.4624 48.5231 48.6043 48.6735 48.7095 48.7780 49.0068 49.0802 49.2493 49.3744 50.0239 50.6798 51.7978 52.0059 52.4118 52.7527 53.1805 53.4099 53.8926 54.7639 54.8200 56.1619 57.2898 60.7598 64.9926 65.1039 67.0345 67.2307 67.6515 68.3394 69.0902 69.4441 69.7718 70.2256 72.0328 72.5062 72.7917 73.7769 74.1285 74.7077 75.3559 76.1427 77.2934 80.9597 83.0425 87.9541 89.0398 89.0871 270.4030 686.6031 688.1144 690.6839 692.9325 693.1017 695.9841 697.0848 699.1717 890.5469 891.5186 899.3094 -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 0.694528 -0.396829 -0.401484 -0.405343 -0.824900 0.520777 0.527496 0.474592 0.472602 -0.948449 0.470861 -0.928276 0.467156 0.470776 0.467368 -0.892944 0.474174 -0.866328 0.472804 -0.853243 0.483592 0.479764 -0.905312 0.459742 0.464558 -0.910195 0.462278 0.470238 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 4.3055 9.3968 9.4015 9.4053 8.8249 0.4792 0.4725 0.5254 0.5274 8.9484 0.5291 8.9283 0.5328 0.5292 0.5326 8.8929 0.5258 8.8663 0.5272 8.8532 0.5164 0.5202 8.9053 0.5403 0.5354 8.9102 0.5377 0.5298 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 0.6945 -0.3968 -0.4015 -0.4053 -0.8249 0.5208 0.5275 0.4746 0.4726 -0.9484 0.4709 -0.9283 0.4672 0.4708 0.4674 -0.8929 0.4742 -0.8663 0.4728 -0.8532 0.4836 0.4798 -0.9053 0.4597 0.4646 -0.9102 0.4623 0.4702 3.6807 1.0000 0.9952 0.9987 1.8011 0.7511 0.7372 0.7990 0.7623 1.6170 0.8079 1.6442 0.8058 0.8031 0.8015 1.7052 0.7601 1.6916 0.7650 1.7428 0.7513 0.7590 1.6470 0.7862 0.8035 1.6410 0.7704 0.8009 3.6807 1.0000 0.9952 0.9987 1.8011 0.7511 0.7372 0.7990 0.7623 1.6170 0.8079 1.6442 0.8058 0.8031 0.8015 1.7052 0.7601 1.6916 0.7650 1.7428 0.7513 0.7590 1.6470 0.7862 0.8035 1.6410 0.7704 0.8009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9582 0.9455 0.9263 0.7776 0.5074 0.4576 0.2385 0.2745 0.6277 0.1682 0.7601 0.6280 0.6515 0.1778 0.6629 0.6855 0.1412 0.1506 0.1126 0.7585 0.1367 0.7553 0.7498 0.7437 0.1131 0.7537 0.6890 0.7716 0.6632 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 14 19 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011317243 -934.230587390307 5.04387 -2.08834 2.95553 20.42009 -17.85734 2.56275 2.91526 -3.68148 -0.76622 3.98622 10.13216 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:-.239,-1.756,-.1321;-1.3263,-2.619,-.0729;.9553,-2.4691,-.1841;-.3535,-.9418,-1.2649;-.2265,-.9397,1.1198;.6582,-.4398,1.3021;-1.0479,-.2709,1.2636;1.3683,2.2884,-.5335;-3.2989,.0468,-1.3208;-2.1338,.5744,1.4651;-1.8687,1.5109,1.2745;1.9375,.2989,1.5426;1.7217,1.2084,1.24;-2.7846,.33,.7683;2.5429,-.0338,.8523;1.219,2.6668,.3684;1.828,3.4086,.4465;-3.7947,-.2337,-.544;-3.65,-1.1855,-.5101;3.4016,-.4542,-.746;4.3631,-.4214,-.7911;3.1659,-1.3523,-1.002;1.6741,1.4037,-1.9661;.881,.8646,-2.0561;2.3423,.777,-1.6316;-1.3982,3.098,.9721;-1.3906,3.5347,1.8296;-.451,3.0043,.7329; 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 932.0358290402 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 1.939e-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 0.020 sec Total time needed 0.035 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:-.239,-1.756,-.1321;-1.3263,-2.619,-.0729;.9553,-2.4691,-.1841;-.3535,-.9418,-1.2649;-.2265,-.9397,1.1198;.6582,-.4398,1.3021;-1.0479,-.2709,1.2636;1.3683,2.2884,-.5335;-3.2989,.0468,-1.3208;-2.1338,.5744,1.4651;-1.8687,1.5109,1.2745;1.9375,.2989,1.5426;1.7217,1.2084,1.24;-2.7846,.33,.7683;2.5429,-.0338,.8523;1.219,2.6668,.3684;1.828,3.4086,.4465;-3.7947,-.2337,-.544;-3.65,-1.1855,-.5101;3.4016,-.4542,-.746;4.3631,-.4214,-.7911;3.1659,-1.3523,-1.002;1.6741,1.4037,-1.9661;.881,.8646,-2.0561;2.3423,.777,-1.6316;-1.3982,3.098,.9721;-1.3906,3.5347,1.8296;-.451,3.0043,.7329; 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 1273.3462 GEPOL Surface-area 943.5051 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31267888 932.03582904 -1866.34850792 -3152.78574375 1286.43723583 -0.08095017 -1862.83684746 928.52416858 2.00623410 56.000031903362 56.000031903362 112.000063806725 -59.253506458913 -5.082266728490 -64.335773187403 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 -681.5814 -681.5430 -681.5076 -530.8775 -530.8294 -530.6008 -530.4972 -530.3252 -530.2936 -530.2403 -530.1599 -192.1194 -35.5821 -34.2746 -34.2399 -31.2290 -30.8205 -30.6141 -30.5748 -30.3009 -30.1789 -29.8741 -29.7631 -17.5307 -17.1712 -16.4622 -16.3095 -16.1924 -16.1100 -16.0669 -16.0202 -15.9904 -15.8213 -15.1973 -14.9332 -13.5682 -13.4457 -13.0105 -12.8900 -12.8170 -12.6110 -12.4898 -12.3488 -12.1064 -12.0644 -11.8095 -11.6190 -11.4350 -11.2104 -10.6049 -10.4081 -10.3403 -10.2163 -10.1531 -10.1152 -10.0241 2.8140 3.4696 3.9445 4.7835 5.1699 5.6646 5.9278 6.0652 6.7873 7.1045 7.7453 7.8670 8.2142 8.2903 8.6322 9.0671 9.3143 9.9364 10.3228 10.6884 11.7001 13.0351 13.9353 14.9625 21.5716 22.4281 22.6373 23.0115 23.1030 23.6601 24.0437 24.2385 24.6817 24.9776 25.4345 25.4904 25.8786 26.2652 26.5550 26.7227 27.0057 27.5387 27.7924 28.0026 28.8439 28.9817 29.1430 29.7737 30.0304 30.2151 30.7917 30.8242 31.1570 31.2636 31.3277 31.9126 32.1371 32.4487 32.6601 32.8179 33.0621 33.1556 33.1998 33.8562 33.9729 34.2795 34.6595 35.1008 35.2105 36.1551 36.2815 36.6407 36.6722 37.2635 37.7931 38.1688 38.3922 39.2627 40.4171 41.3052 42.0961 45.1792 46.1671 46.4096 47.2284 47.3631 47.5526 47.8550 47.8738 47.9525 48.1099 48.1343 48.1916 48.2788 48.2861 48.3535 48.4642 48.5232 48.6050 48.6725 48.7089 48.7774 49.0056 49.0825 49.2487 49.3745 50.0273 50.6870 51.8052 52.0071 52.4132 52.7553 53.1789 53.4131 53.8940 54.7646 54.8200 56.1647 57.2860 60.7616 64.9904 65.1044 67.0387 67.2342 67.6547 68.3519 69.0938 69.4625 69.7726 70.2255 72.0422 72.5194 72.7952 73.7803 74.1228 74.7082 75.3703 76.1496 77.2993 80.9737 83.0462 87.9552 89.0359 89.0908 270.4042 686.6045 688.1141 690.6855 692.9310 693.1072 695.9861 697.0916 699.1824 890.5434 891.5216 899.3099 -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 0.694485 -0.396709 -0.401449 -0.405437 -0.824831 0.520749 0.527526 0.474638 0.472596 -0.948456 0.470877 -0.928259 0.467171 0.470717 0.467375 -0.892987 0.474138 -0.866370 0.472877 -0.853292 0.483577 0.479759 -0.905359 0.459744 0.464582 -0.910218 0.462261 0.470295 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 4.3055 9.3967 9.4014 9.4054 8.8248 0.4793 0.4725 0.5254 0.5274 8.9485 0.5291 8.9283 0.5328 0.5293 0.5326 8.8930 0.5259 8.8664 0.5271 8.8533 0.5164 0.5202 8.9054 0.5403 0.5354 8.9102 0.5377 0.5297 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 0.6945 -0.3967 -0.4014 -0.4054 -0.8248 0.5207 0.5275 0.4746 0.4726 -0.9485 0.4709 -0.9283 0.4672 0.4707 0.4674 -0.8930 0.4741 -0.8664 0.4729 -0.8533 0.4836 0.4798 -0.9054 0.4597 0.4646 -0.9102 0.4623 0.4703 3.6808 1.0002 0.9953 0.9986 1.8012 0.7511 0.7372 0.7990 0.7623 1.6169 0.8079 1.6442 0.8058 0.8032 0.8015 1.7052 0.7601 1.6916 0.7650 1.7427 0.7513 0.7591 1.6470 0.7863 0.8035 1.6410 0.7704 0.8008 3.6808 1.0002 0.9953 0.9986 1.8012 0.7511 0.7372 0.7990 0.7623 1.6169 0.8079 1.6442 0.8058 0.8032 0.8015 1.7052 0.7601 1.6916 0.7650 1.7427 0.7513 0.7591 1.6470 0.7863 0.8035 1.6410 0.7704 0.8008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9584 0.9455 0.9260 0.7776 0.5074 0.4576 0.2385 0.2744 0.6275 0.1684 0.7601 0.6279 0.6516 0.1779 0.6629 0.6856 0.1413 0.1506 0.1126 0.7585 0.1368 0.7553 0.7498 0.7436 0.1131 0.7536 0.6889 0.7716 0.6631 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 14 19 15 16 15 27 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011319978 -934.230592820364 5.02956 -2.07814 2.95142 20.41871 -17.85893 2.55978 2.91312 -3.67699 -0.76387 3.98081 10.11842 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:-.239,-1.756,-.1321;-1.3263,-2.619,-.0729;.9553,-2.4691,-.1841;-.3535,-.9418,-1.2649;-.2265,-.9397,1.1198;.6582,-.4398,1.3021;-1.0479,-.2709,1.2636;1.3683,2.2884,-.5335;-3.2989,.0468,-1.3208;-2.1338,.5744,1.4651;-1.8687,1.5109,1.2745;1.9375,.2989,1.5426;1.7217,1.2084,1.24;-2.7846,.33,.7683;2.5429,-.0338,.8523;1.219,2.6668,.3684;1.828,3.4086,.4465;-3.7947,-.2337,-.544;-3.65,-1.1855,-.5101;3.4016,-.4542,-.746;4.3631,-.4214,-.7911;3.1659,-1.3523,-1.002;1.6741,1.4037,-1.9661;.881,.8646,-2.0561;2.3423,.777,-1.6316;-1.3982,3.098,.9721;-1.3906,3.5347,1.8296;-.451,3.0043,.7329; 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 932.0358290402 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 1.939e-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:-.239,-1.756,-.1321;-1.3263,-2.619,-.0729;.9553,-2.4691,-.1841;-.3535,-.9418,-1.2649;-.2265,-.9397,1.1198;.6582,-.4398,1.3021;-1.0479,-.2709,1.2636;1.3683,2.2884,-.5335;-3.2989,.0468,-1.3208;-2.1338,.5744,1.4651;-1.8687,1.5109,1.2745;1.9375,.2989,1.5426;1.7217,1.2084,1.24;-2.7846,.33,.7683;2.5429,-.0338,.8523;1.219,2.6668,.3684;1.828,3.4086,.4465;-3.7947,-.2337,-.544;-3.65,-1.1855,-.5101;3.4016,-.4542,-.746;4.3631,-.4214,-.7911;3.1659,-1.3523,-1.002;1.6741,1.4037,-1.9661;.881,.8646,-2.0561;2.3423,.777,-1.6316;-1.3982,3.098,.9721;-1.3906,3.5347,1.8296;-.451,3.0043,.7329; 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 1273.3462 GEPOL Surface-area 943.5051 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31265974 932.03582904 -1866.34848878 -3152.78536732 1286.43687854 -0.08095098 -1862.83628992 928.52363018 2.00623466 56.000031906977 56.000031906977 112.000063813954 -59.253546701175 -5.082269704254 -64.335816405430 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 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68.3519 69.0942 69.4625 69.7728 70.2257 72.0413 72.5209 72.7957 73.7807 74.1227 74.7088 75.3703 76.1484 77.2983 80.9725 83.0456 87.9562 89.0359 89.0916 270.4049 686.6058 688.1175 690.6872 692.9309 693.1083 695.9859 697.0895 699.1772 890.5472 891.5206 899.3119 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 0.694484 -0.396693 -0.401455 -0.405431 -0.824874 0.520761 0.527572 0.474645 0.472580 -0.948537 0.470901 -0.928237 0.467162 0.470769 0.467369 -0.893012 0.474145 -0.866343 0.472862 -0.853292 0.483559 0.479764 -0.905399 0.459761 0.464591 -0.910217 0.462263 0.470303 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 4.3055 9.3967 9.4015 9.4054 8.8249 0.4792 0.4724 0.5254 0.5274 8.9485 0.5291 8.9282 0.5328 0.5292 0.5326 8.8930 0.5259 8.8663 0.5271 8.8533 0.5164 0.5202 8.9054 0.5402 0.5354 8.9102 0.5377 0.5297 5.0000 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