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:.7349,-1.8945,.2587;-.036,-1.4908,-.8305;.2271,-3.0697,.784;2.0642,-2.058,-.1378;.7133,-.8676,1.3479;1.122,.065,1.1226;-.2053,-.7387,1.8315;-2.9254,2.8647,1.0949;-.0571,2.2088,-1.3819;-1.4692,-.5702,2.5041;-1.6923,-1.421,2.8998;1.7099,1.3659,.813;.9802,1.8956,.4183;-2.1507,-.4216,1.7898;2.2985,1.1753,.0557;-2.9134,2.5069,.201;-1.9777,2.5811,-.082;-.2822,2.6718,-.5358;-.0414,3.5951,-.6782;.5101,1.2824,-2.7061;1.4006,1.03,-2.3989;.0049,.4629,-2.6649;2.9632,.5401,-1.5327;3.8645,.7035,-1.8318;2.9217,-.4041,-1.3388;-3.1896,-.1462,.5636;-3.1165,.8264,.4047;-2.7596,-.5553,-.1945; 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 925.9856610807 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 2.032e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 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:.7349,-1.8945,.2587;-.036,-1.4908,-.8305;.2271,-3.0697,.784;2.0642,-2.058,-.1378;.7133,-.8676,1.3479;1.122,.065,1.1226;-.2053,-.7387,1.8315;-2.9254,2.8647,1.0949;-.0571,2.2088,-1.3819;-1.4692,-.5702,2.5041;-1.6923,-1.421,2.8998;1.7099,1.3659,.813;.9802,1.8956,.4183;-2.1507,-.4216,1.7898;2.2985,1.1753,.0557;-2.9134,2.5069,.201;-1.9777,2.5811,-.082;-.2822,2.6718,-.5358;-.0414,3.5951,-.6782;.5101,1.2824,-2.7061;1.4006,1.03,-2.3989;.0049,.4629,-2.6649;2.9632,.5401,-1.5327;3.8645,.7035,-1.8318;2.9217,-.4041,-1.3388;-3.1896,-.1462,.5636;-3.1165,.8264,.4047;-2.7596,-.5553,-.1945; 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 1994 GEPOL Volume 1274.6135 GEPOL Surface-area 948.6960 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31302191 925.98566108 -1860.29868299 -3140.13033324 1279.83165025 -0.07878286 -1862.83846265 928.52544074 2.00623309 56.000028760768 56.000028760768 112.000057521536 -59.254276948294 -5.083106172066 -64.337383120360 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 -681.6711 -681.5555 -681.5418 -530.9698 -530.8073 -530.5301 -530.5135 -530.3814 -530.3179 -530.1619 -530.1402 -192.1620 -35.6440 -34.3622 -34.2715 -31.3273 -30.8242 -30.5810 -30.5416 -30.2431 -30.0730 -29.9687 -29.7248 -17.6152 -17.2555 -16.5548 -16.2767 -16.2439 -16.0689 -16.0244 -15.9836 -15.9541 -15.9016 -15.2486 -14.9946 -13.5851 -13.3414 -13.0973 -12.9162 -12.8338 -12.6639 -12.4696 -12.3167 -12.1138 -12.0865 -11.8651 -11.6520 -11.4880 -11.2191 -10.5891 -10.4343 -10.3350 -10.2147 -10.1555 -10.0866 -9.9836 2.7857 3.5839 4.1828 4.6461 4.8532 5.4715 5.8418 6.1952 6.9733 7.5544 7.6720 7.9948 8.1097 8.4438 8.5660 9.0857 9.3125 9.8060 10.4647 10.5972 11.5999 13.0049 13.9632 14.9903 21.6262 22.3034 22.6688 22.9345 23.1318 23.5563 24.2213 24.4821 24.7217 24.9089 25.4172 25.5806 25.7390 25.7986 26.3218 26.7441 27.1934 27.3599 27.7815 28.0049 28.7380 28.9392 29.2121 29.7865 29.9795 30.2652 30.5586 30.8308 31.2544 31.4710 31.8273 31.9957 32.1723 32.4208 32.6642 32.8885 32.9686 33.2793 33.4092 33.6993 33.8686 34.0210 34.5024 34.9791 35.1476 35.2497 35.8864 36.5029 36.6866 37.2514 37.5987 37.8948 38.3317 39.3048 40.4826 41.1975 42.4231 45.1925 46.1471 46.4787 46.6709 47.4621 47.6845 47.9401 48.0349 48.0725 48.0831 48.1469 48.1942 48.2357 48.3073 48.3714 48.4429 48.5178 48.6385 48.6674 48.7076 48.8786 48.9579 49.0917 49.1198 49.3995 49.9075 50.9056 51.3966 51.9829 52.6863 52.7152 53.0697 53.2397 53.6932 54.1241 54.6340 55.1142 56.7633 60.5804 65.5418 66.7316 67.2817 67.6837 68.1870 68.5781 68.8961 69.1837 69.3476 69.9543 70.2635 72.8478 73.7071 74.2196 74.6885 74.9244 75.4740 76.0100 77.5236 80.8367 82.7682 88.0036 89.0314 89.0935 270.3556 686.3827 689.1620 691.4928 693.3835 693.6489 695.9471 696.5773 698.9191 890.5605 891.2810 899.2933 -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 0.699474 -0.401024 -0.391976 -0.403821 -0.823096 0.523423 0.528119 0.461144 0.475459 -0.909305 0.474396 -0.928638 0.470358 0.478500 0.468481 -0.911507 0.468166 -0.891197 0.473773 -0.900823 0.465888 0.462253 -0.863505 0.483655 0.478659 -0.914781 0.466619 0.461306 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 4.3005 9.4010 9.3920 9.4038 8.8231 0.4766 0.4719 0.5389 0.5245 8.9093 0.5256 8.9286 0.5296 0.5215 0.5315 8.9115 0.5318 8.8912 0.5262 8.9008 0.5341 0.5377 8.8635 0.5163 0.5213 8.9148 0.5334 0.5387 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 0.6995 -0.4010 -0.3920 -0.4038 -0.8231 0.5234 0.5281 0.4611 0.4755 -0.9093 0.4744 -0.9286 0.4704 0.4785 0.4685 -0.9115 0.4682 -0.8912 0.4738 -0.9008 0.4659 0.4623 -0.8635 0.4837 0.4787 -0.9148 0.4666 0.4613 3.6722 1.0020 1.0055 0.9965 1.8038 0.7471 0.7393 0.7714 0.7980 1.6609 0.7605 1.6458 0.8035 0.7984 0.8008 1.6361 0.8030 1.7095 0.7597 1.6510 0.8022 0.7760 1.7309 0.7523 0.7694 1.6360 0.8090 0.7745 3.6722 1.0020 1.0055 0.9965 1.8038 0.7471 0.7393 0.7714 0.7980 1.6609 0.7605 1.6458 0.8035 0.7984 0.8008 1.6361 0.8030 1.7095 0.7597 1.6510 0.8022 0.7760 1.7309 0.7523 0.7694 1.6360 0.8090 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9470 0.9731 0.9176 0.7685 0.4903 0.4883 0.2512 0.2454 0.7728 0.6288 0.1662 0.7587 0.6067 0.6564 0.6794 0.1456 0.1895 0.1192 0.6671 0.1665 0.1347 0.7587 0.6883 0.7648 0.1119 0.7501 0.7220 0.6430 0.7676 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011128929 -934.230384212663 -5.79952 6.96053 1.16100 21.97259 -19.14998 2.82262 -1.39212 0.48081 -0.91131 3.18521 8.09617 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:.733,-1.8902,.2616;-.0419,-1.4814,-.8235;.2262,-3.0685,.7844;2.0609,-2.0558,-.1408;.7155,-.8659,1.3526;1.1243,.0665,1.1275;-.2034,-.7375,1.8357;-2.9256,2.8595,1.0936;-.0581,2.2035,-1.3775;-1.4716,-.5719,2.5046;-1.6965,-1.4228,2.8984;1.7131,1.3664,.8136;.9839,1.8968,.4198;-2.1511,-.4225,1.788;2.2991,1.1744,.0547;-2.9126,2.5045,.1991;-1.9762,2.5805,-.0818;-.2788,2.6712,-.5334;-.036,3.5919,-.6811;.5054,1.282,-2.7063;1.3976,1.0336,-2.4013;.0035,.4619,-2.6581;2.9601,.5381,-1.5349;3.8601,.706,-1.834;2.9238,-.4065,-1.3442;-3.1862,-.1491,.5577;-3.1178,.8244,.4029;-2.7518,-.5515,-.2014; 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 926.2812431901 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 2.035e-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 0.025 sec Total time needed 0.039 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:.733,-1.8902,.2616;-.0419,-1.4814,-.8235;.2262,-3.0685,.7844;2.0609,-2.0558,-.1408;.7155,-.8659,1.3526;1.1243,.0665,1.1275;-.2034,-.7375,1.8357;-2.9256,2.8595,1.0936;-.0581,2.2035,-1.3775;-1.4716,-.5719,2.5046;-1.6965,-1.4228,2.8984;1.7131,1.3664,.8136;.9839,1.8968,.4198;-2.1511,-.4225,1.788;2.2991,1.1744,.0547;-2.9126,2.5045,.1991;-1.9762,2.5805,-.0818;-.2788,2.6712,-.5334;-.036,3.5919,-.6811;.5054,1.282,-2.7063;1.3976,1.0336,-2.4013;.0035,.4619,-2.6581;2.9601,.5381,-1.5349;3.8601,.706,-1.834;2.9238,-.4065,-1.3442;-3.1862,-.1491,.5577;-3.1178,.8244,.4029;-2.7518,-.5515,-.2014; 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 1993 GEPOL Volume 1274.6261 GEPOL Surface-area 948.2434 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31309148 926.28124319 -1860.59433467 -3140.71108204 1280.11674738 -0.07867760 -1862.84343243 928.53034095 2.00622785 56.000026651610 56.000026651610 112.000053303220 -59.254847208003 -5.083087917664 -64.337935125667 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 -681.6682 -681.5592 -681.5420 -530.9761 -530.8036 -530.5327 -530.5152 -530.3813 -530.3206 -530.1659 -530.1407 -192.1702 -35.6376 -34.3548 -34.2706 -31.3332 -30.8302 -30.5906 -30.5438 -30.2501 -30.0781 -29.9758 -29.7294 -17.6150 -17.2621 -16.5522 -16.2749 -16.2530 -16.0739 -16.0278 -15.9838 -15.9515 -15.8975 -15.2473 -14.9883 -13.5903 -13.3461 -13.1016 -12.9178 -12.8336 -12.6675 -12.4731 -12.3200 -12.1142 -12.0890 -11.8645 -11.6576 -11.4885 -11.2233 -10.5894 -10.4367 -10.3376 -10.2166 -10.1585 -10.0899 -9.9831 2.7865 3.5875 4.1888 4.6470 4.8570 5.4825 5.8470 6.1988 6.9736 7.5524 7.6727 7.9940 8.1153 8.4382 8.5526 9.0897 9.3149 9.8000 10.4595 10.5824 11.6036 12.9915 13.9320 14.9660 21.6245 22.2971 22.6650 22.9309 23.1302 23.5532 24.2150 24.4871 24.7132 24.9103 25.4229 25.5825 25.7377 25.8009 26.3352 26.7489 27.2011 27.3720 27.7825 28.0163 28.7487 28.9516 29.2155 29.7850 29.9769 30.2672 30.5547 30.8330 31.2508 31.4681 31.8248 31.9940 32.1667 32.4191 32.6608 32.8917 32.9716 33.2900 33.4083 33.7077 33.8646 34.0195 34.5045 34.9785 35.1452 35.2546 35.9247 36.5064 36.7091 37.2424 37.6160 37.9348 38.3593 39.2870 40.4624 41.1941 42.3996 45.1895 46.1197 46.4831 46.6741 47.4555 47.6830 47.9297 48.0266 48.0649 48.0715 48.1397 48.1923 48.2245 48.3038 48.3646 48.4382 48.5125 48.6297 48.6646 48.7052 48.8774 48.9542 49.0853 49.0981 49.3975 49.8934 50.8924 51.3920 51.9873 52.6757 52.7060 53.0798 53.2313 53.6975 54.1187 54.6371 55.0961 56.7625 60.5857 65.5492 66.7196 67.2404 67.6805 68.1920 68.5611 68.9017 69.1744 69.3502 69.9441 70.2666 72.8733 73.7180 74.2364 74.7142 74.9388 75.4695 75.9958 77.4976 80.7942 82.7764 87.9795 89.0184 89.0525 270.3310 686.3877 689.1561 691.4830 693.3746 693.6556 695.9412 696.5672 698.9000 890.5411 891.2586 899.2722 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 0.700388 -0.401288 -0.392861 -0.404091 -0.822522 0.523645 0.528230 0.461138 0.475416 -0.909362 0.474327 -0.928736 0.470436 0.478479 0.468500 -0.911373 0.468128 -0.891347 0.473786 -0.900705 0.465882 0.462173 -0.863354 0.483508 0.478609 -0.914802 0.466601 0.461196 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 4.2996 9.4013 9.3929 9.4041 8.8225 0.4764 0.4718 0.5389 0.5246 8.9094 0.5257 8.9287 0.5296 0.5215 0.5315 8.9114 0.5319 8.8913 0.5262 8.9007 0.5341 0.5378 8.8634 0.5165 0.5214 8.9148 0.5334 0.5388 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 0.7004 -0.4013 -0.3929 -0.4041 -0.8225 0.5236 0.5282 0.4611 0.4754 -0.9094 0.4743 -0.9287 0.4704 0.4785 0.4685 -0.9114 0.4681 -0.8913 0.4738 -0.9007 0.4659 0.4622 -0.8634 0.4835 0.4786 -0.9148 0.4666 0.4612 3.6710 1.0017 1.0045 0.9963 1.8049 0.7469 0.7392 0.7714 0.7981 1.6609 0.7605 1.6458 0.8034 0.7984 0.8008 1.6363 0.8030 1.7092 0.7597 1.6513 0.8021 0.7761 1.7310 0.7523 0.7694 1.6360 0.8090 0.7747 3.6710 1.0017 1.0045 0.9963 1.8049 0.7469 0.7392 0.7714 0.7981 1.6609 0.7605 1.6458 0.8034 0.7984 0.8008 1.6363 0.8030 1.7092 0.7597 1.6513 0.8021 0.7761 1.7310 0.7523 0.7694 1.6360 0.8090 0.7747 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9461 0.9720 0.9175 0.7691 0.4903 0.4887 0.2511 0.2450 0.7728 0.6287 0.1664 0.7588 0.6069 0.6563 0.6794 0.1456 0.1894 0.1192 0.6674 0.1665 0.1345 0.7587 0.6886 0.7647 0.1116 0.7503 0.7222 0.6431 0.7675 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011137598 -934.230442202335 -5.77154 6.94248 1.17093 21.93978 -19.11438 2.82541 -1.40714 0.49797 -0.90917 3.19070 8.11013 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:.7279,-1.8793,.2704;-.0563,-1.4607,-.8055;.2239,-3.0633,.7893;2.0526,-2.0481,-.1445;.7201,-.8611,1.3656;1.1301,.0701,1.1389;-.2001,-.7335,1.8446;-2.9236,2.8476,1.0912;-.0524,2.202,-1.3713;-1.4787,-.5739,2.5046;-1.7049,-1.4252,2.8962;1.7227,1.3669,.8166;.9936,1.8976,.4239;-2.1519,-.4286,1.7808;2.3029,1.1706,.0544;-2.9113,2.5002,.1942;-1.9738,2.5765,-.0838;-.2713,2.6677,-.5268;-.0261,3.5866,-.6735;.4929,1.2808,-2.7051;1.3866,1.0325,-2.406;-.0083,.4617,-2.6474;2.9533,.5374,-1.5423;3.8511,.7099,-1.843;2.9225,-.4083,-1.358;-3.1776,-.1535,.5421;-3.1066,.8192,.3856;-2.7384,-.5542,-.2151; 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 927.0467622897 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 2.037e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.034 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:.7279,-1.8793,.2704;-.0563,-1.4607,-.8055;.2239,-3.0633,.7893;2.0526,-2.0481,-.1445;.7201,-.8611,1.3656;1.1301,.0701,1.1389;-.2001,-.7335,1.8446;-2.9236,2.8476,1.0912;-.0524,2.202,-1.3713;-1.4787,-.5739,2.5046;-1.7049,-1.4252,2.8962;1.7227,1.3669,.8166;.9936,1.8976,.4239;-2.1519,-.4286,1.7808;2.3029,1.1706,.0544;-2.9113,2.5002,.1942;-1.9738,2.5765,-.0838;-.2713,2.6677,-.5268;-.0261,3.5866,-.6735;.4929,1.2808,-2.7051;1.3866,1.0325,-2.406;-.0083,.4617,-2.6474;2.9533,.5374,-1.5423;3.8511,.7099,-1.843;2.9225,-.4083,-1.358;-3.1776,-.1535,.5421;-3.1066,.8192,.3856;-2.7384,-.5542,-.2151; 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 1994 GEPOL Volume 1274.7139 GEPOL Surface-area 947.3521 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -934.31322801 927.04676229 -1861.35999030 -3142.21596701 1280.85597670 -0.07861320 -1862.84421153 928.53098352 2.00622730 56.000026399758 56.000026399758 112.000052799516 -59.254915351647 -5.083020184824 -64.337935536471 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 -681.6734 -681.5692 -681.5431 -530.9966 -530.7981 -530.5198 -530.5122 -530.3812 -530.3192 -530.1624 -530.1452 -192.1872 -35.6288 -34.3451 -34.2705 -31.3510 -30.8355 -30.5991 -30.5454 -30.2592 -30.0870 -29.9816 -29.7342 -17.6147 -17.2833 -16.5449 -16.2673 -16.2546 -16.0750 -16.0298 -15.9733 -15.9483 -15.8907 -15.2472 -14.9777 -13.5945 -13.3525 -13.1059 -12.9222 -12.8326 -12.6714 -12.4794 -12.3279 -12.1187 -12.0929 -11.8660 -11.6687 -11.4917 -11.2384 -10.5888 -10.4401 -10.3352 -10.2204 -10.1616 -10.0900 -9.9869 2.7872 3.5937 4.1974 4.6446 4.8650 5.4992 5.8516 6.2019 6.9736 7.5480 7.6781 7.9959 8.1143 8.4344 8.5389 9.0932 9.3223 9.8045 10.4510 10.5552 11.6069 12.9693 13.8692 14.9204 21.6160 22.2838 22.6651 22.9322 23.1235 23.5431 24.2130 24.4958 24.7053 24.9151 25.4297 25.5789 25.7336 25.8064 26.3531 26.7622 27.2189 27.3913 27.7869 28.0364 28.7688 28.9727 29.2245 29.7846 29.9733 30.2723 30.5488 30.8220 31.2514 31.4678 31.8312 32.0074 32.1607 32.4207 32.6764 32.8969 32.9802 33.3022 33.4089 33.7140 33.8698 34.0235 34.5108 34.9807 35.1379 35.2571 36.0021 36.5060 36.7520 37.2200 37.6410 37.9992 38.3934 39.2530 40.4183 41.1820 42.3575 45.1826 46.0600 46.4804 46.6815 47.4522 47.6793 47.9190 48.0112 48.0446 48.0607 48.1288 48.1887 48.2077 48.3015 48.3504 48.4367 48.5150 48.6185 48.6622 48.7013 48.8733 48.9368 49.0513 49.0934 49.3936 49.8621 50.8776 51.3881 52.0027 52.6432 52.7033 53.1079 53.2357 53.6840 54.1207 54.6365 55.0733 56.7672 60.6046 65.5537 66.7087 67.1735 67.6765 68.1987 68.5806 68.9149 69.2062 69.3693 69.9325 70.2690 72.8939 73.7284 74.2532 74.7555 74.9046 75.4791 75.9873 77.4262 80.6934 82.7981 87.9366 88.9644 89.0093 270.2872 686.3978 689.1540 691.4894 693.3623 693.6908 695.9548 696.5647 698.8708 890.5020 891.2174 899.2347 -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 0.701431 -0.401760 -0.394658 -0.404551 -0.820769 0.524153 0.528356 0.461217 0.475318 -0.909447 0.474128 -0.928751 0.470489 0.478325 0.468410 -0.911014 0.468013 -0.891310 0.473612 -0.900326 0.465832 0.462077 -0.862906 0.483288 0.478429 -0.914809 0.466476 0.460748 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 4.2986 9.4018 9.3947 9.4046 8.8208 0.4758 0.4716 0.5388 0.5247 8.9094 0.5259 8.9288 0.5295 0.5217 0.5316 8.9110 0.5320 8.8913 0.5264 8.9003 0.5342 0.5379 8.8629 0.5167 0.5216 8.9148 0.5335 0.5393 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 0.7014 -0.4018 -0.3947 -0.4046 -0.8208 0.5242 0.5284 0.4612 0.4753 -0.9094 0.4741 -0.9288 0.4705 0.4783 0.4684 -0.9110 0.4680 -0.8913 0.4736 -0.9003 0.4658 0.4621 -0.8629 0.4833 0.4784 -0.9148 0.4665 0.4607 3.6698 1.0012 1.0023 0.9958 1.8077 0.7465 0.7393 0.7713 0.7984 1.6609 0.7607 1.6459 0.8034 0.7984 0.8008 1.6369 0.8030 1.7092 0.7598 1.6520 0.8021 0.7763 1.7314 0.7525 0.7695 1.6359 0.8091 0.7754 3.6698 1.0012 1.0023 0.9958 1.8077 0.7465 0.7393 0.7713 0.7984 1.6609 0.7607 1.6459 0.8034 0.7984 0.8008 1.6369 0.8030 1.7092 0.7598 1.6520 0.8021 0.7763 1.7314 0.7525 0.7695 1.6359 0.8091 0.7754 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9442 0.9697 0.9174 0.7711 0.4899 0.4901 0.2511 0.2439 0.7728 0.6284 0.1670 0.7589 0.6072 0.6561 0.6796 0.1459 0.1890 0.1192 0.6677 0.1668 0.1342 0.7589 0.6890 0.7646 0.1114 0.7505 0.7229 0.6430 0.7675 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011157763 -934.230512949454 -5.69779 6.89907 1.20128 21.83868 -19.02772 2.81097 -1.47411 0.55459 -0.91952 3.19220 8.11393 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:.7205,-1.8662,.2823;-.0772,-1.4362,-.78;.2208,-3.0556,.7972;2.0399,-2.0363,-.1506;.7264,-.8564,1.3839;1.1386,.0734,1.1546;-.1952,-.7282,1.8576;-2.9244,2.8314,1.0853;-.0509,2.1973,-1.3614;-1.4872,-.5755,2.5041;-1.7164,-1.4286,2.8898;1.7365,1.3652,.8216;1.0058,1.8962,.4319;-2.1514,-.4307,1.7717;2.3083,1.163,.0543;-2.9068,2.4929,.1847;-1.9674,2.5735,-.0855;-.2598,2.6653,-.5155;-.0116,3.5827,-.6664;.4756,1.279,-2.7031;1.3729,1.0322,-2.4135;-.0245,.46,-2.6319;2.9437,.5377,-1.5532;3.8394,.7171,-1.8562;2.9195,-.4098,-1.3769;-3.1641,-.164,.5186;-3.1017,.8109,.37;-2.7108,-.5524,-.2372; 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 928.1380798444 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 2.040e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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:.7205,-1.8662,.2823;-.0772,-1.4362,-.78;.2208,-3.0556,.7972;2.0399,-2.0363,-.1506;.7264,-.8564,1.3839;1.1386,.0734,1.1546;-.1952,-.7282,1.8576;-2.9244,2.8314,1.0853;-.0509,2.1973,-1.3614;-1.4872,-.5755,2.5041;-1.7164,-1.4286,2.8898;1.7365,1.3652,.8216;1.0058,1.8962,.4319;-2.1514,-.4307,1.7717;2.3083,1.163,.0543;-2.9068,2.4929,.1847;-1.9674,2.5735,-.0855;-.2598,2.6653,-.5155;-.0116,3.5827,-.6664;.4756,1.279,-2.7031;1.3729,1.0322,-2.4135;-.0245,.46,-2.6319;2.9437,.5377,-1.5532;3.8394,.7171,-1.8562;2.9195,-.4098,-1.3769;-3.1641,-.164,.5186;-3.1017,.8109,.37;-2.7108,-.5524,-.2372; 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 1996 GEPOL Volume 1274.9548 GEPOL Surface-area 945.7903 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31345034 928.13807984 -1862.45153018 -3144.38555754 1281.93402735 -0.07840345 -1862.83694425 928.52349391 2.00623566 56.000021183870 56.000021183870 112.000042367739 -59.253607024324 -5.082852287273 -64.336459311596 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 -681.6784 -681.5802 -681.5421 -531.0211 -530.7999 -530.5219 -530.5078 -530.3852 -530.3262 -530.1630 -530.1495 -192.1994 -35.6251 -34.3414 -34.2720 -31.3687 -30.8357 -30.6006 -30.5421 -30.2623 -30.0919 -29.9813 -29.7335 -17.6120 -17.3039 -16.5354 -16.2582 -16.2477 -16.0735 -16.0315 -15.9671 -15.9419 -15.8762 -15.2493 -14.9716 -13.5986 -13.3590 -13.1079 -12.9271 -12.8342 -12.6767 -12.4859 -12.3387 -12.1217 -12.0964 -11.8665 -11.6767 -11.4959 -11.2570 -10.5880 -10.4424 -10.3346 -10.2234 -10.1628 -10.0904 -9.9845 2.7793 3.5975 4.2022 4.6307 4.8664 5.5179 5.8514 6.1975 6.9741 7.5424 7.6784 8.0010 8.1098 8.4184 8.5215 9.0923 9.3192 9.7938 10.4359 10.5270 11.6060 12.9522 13.8098 14.8841 21.6094 22.2685 22.6560 22.9356 23.1147 23.5310 24.2067 24.5039 24.6875 24.9212 25.4327 25.5724 25.7270 25.8098 26.3610 26.7564 27.2237 27.3974 27.7765 28.0530 28.7873 28.9929 29.2337 29.7820 29.9630 30.2753 30.5299 30.7996 31.2364 31.4604 31.8213 32.0007 32.1475 32.4233 32.6719 32.9041 32.9939 33.3197 33.4086 33.7230 33.8632 34.0288 34.5214 34.9775 35.1269 35.2633 36.1065 36.5104 36.8129 37.2077 37.6890 38.0985 38.4602 39.2183 40.3555 41.1730 42.3068 45.1783 46.0151 46.4730 46.6976 47.4570 47.6830 47.9102 47.9909 48.0212 48.0572 48.1229 48.1882 48.1954 48.3019 48.3399 48.4414 48.5087 48.6126 48.6663 48.7013 48.8736 48.9175 49.0295 49.0920 49.3969 49.8238 50.8627 51.3827 52.0171 52.6149 52.7019 53.1514 53.2228 53.6915 54.1246 54.6306 55.0457 56.7796 60.6202 65.5353 66.7256 67.1238 67.6360 68.1845 68.5341 68.8915 69.1817 69.3603 69.9139 70.2703 72.8878 73.7031 74.2481 74.7860 74.9096 75.4437 75.9385 77.3347 80.5735 82.8263 87.9160 88.9174 88.9929 270.2620 686.3934 689.1392 691.4669 693.3577 693.6997 695.9483 696.5498 698.8378 890.4766 891.1890 899.2140 -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 0.701676 -0.402010 -0.395781 -0.404626 -0.819179 0.524666 0.528409 0.461234 0.475211 -0.909494 0.473911 -0.928769 0.470656 0.478075 0.468352 -0.910781 0.467815 -0.891361 0.473615 -0.900051 0.465810 0.462012 -0.862507 0.483166 0.478330 -0.914934 0.466330 0.460224 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 4.2983 9.4020 9.3958 9.4046 8.8192 0.4753 0.4716 0.5388 0.5248 8.9095 0.5261 8.9288 0.5293 0.5219 0.5316 8.9108 0.5322 8.8914 0.5264 8.9001 0.5342 0.5380 8.8625 0.5168 0.5217 8.9149 0.5337 0.5398 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 0.7017 -0.4020 -0.3958 -0.4046 -0.8192 0.5247 0.5284 0.4612 0.4752 -0.9095 0.4739 -0.9288 0.4707 0.4781 0.4684 -0.9108 0.4678 -0.8914 0.4736 -0.9001 0.4658 0.4620 -0.8625 0.4832 0.4783 -0.9149 0.4663 0.4602 3.6696 1.0010 1.0010 0.9958 1.8106 0.7459 0.7394 0.7712 0.7985 1.6608 0.7609 1.6462 0.8031 0.7987 0.8009 1.6373 0.8032 1.7091 0.7598 1.6525 0.8020 0.7765 1.7319 0.7525 0.7694 1.6358 0.8092 0.7766 3.6696 1.0010 1.0010 0.9958 1.8106 0.7459 0.7394 0.7712 0.7985 1.6608 0.7609 1.6462 0.8031 0.7987 0.8009 1.6373 0.8032 1.7091 0.7598 1.6525 0.8020 0.7765 1.7319 0.7525 0.7694 1.6358 0.8092 0.7766 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9420 0.9683 0.9178 0.7725 0.4893 0.4920 0.2512 0.2423 0.7728 0.6281 0.1675 0.7591 0.6078 0.6558 0.6797 0.1461 0.1886 0.1192 0.6680 0.1668 0.1341 0.7589 0.6892 0.7644 0.1112 0.7506 0.7235 0.6432 0.7671 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011185849 -934.230577411248 -5.60206 6.83326 1.23120 21.71992 -18.91653 2.80338 -1.56493 0.63245 -0.93248 3.20068 8.13547 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:.7118,-1.8561,.2944;-.0992,-1.4166,-.754;.2166,-3.0485,.8068;2.025,-2.0246,-.1568;.7319,-.8534,1.4024;1.1474,.075,1.1699;-.1905,-.7217,1.8711;-2.9277,2.8165,1.0781;-.049,2.1951,-1.3504;-1.4953,-.5738,2.5023;-1.7246,-1.4289,2.8839;1.7499,1.361,.8266;1.0181,1.8938,.4405;-2.1491,-.4343,1.7598;2.3144,1.1543,.0549;-2.9021,2.4866,.1741;-1.9605,2.5712,-.0868;-.249,2.6642,-.5024;.0011,3.5812,-.6563;.4572,1.2762,-2.699;1.3582,1.0311,-2.4194;-.0422,.4574,-2.6162;2.9334,.54,-1.5646;3.8271,.7255,-1.871;2.9139,-.4092,-1.3962;-3.1485,-.1735,.4922;-3.0924,.8028,.3497;-2.6771,-.5534,-.2573; 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 929.3337390472 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 2.043e-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 0.027 sec Total time needed 0.042 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:.7118,-1.8561,.2944;-.0992,-1.4166,-.754;.2166,-3.0485,.8068;2.025,-2.0246,-.1568;.7319,-.8534,1.4024;1.1474,.075,1.1699;-.1905,-.7217,1.8711;-2.9277,2.8165,1.0781;-.049,2.1951,-1.3504;-1.4953,-.5738,2.5023;-1.7246,-1.4289,2.8839;1.7499,1.361,.8266;1.0181,1.8938,.4405;-2.1491,-.4343,1.7598;2.3144,1.1543,.0549;-2.9021,2.4866,.1741;-1.9605,2.5712,-.0868;-.249,2.6642,-.5024;.0011,3.5812,-.6563;.4572,1.2762,-2.699;1.3582,1.0311,-2.4194;-.0422,.4574,-2.6162;2.9334,.54,-1.5646;3.8271,.7255,-1.871;2.9139,-.4092,-1.3962;-3.1485,-.1735,.4922;-3.0924,.8028,.3497;-2.6771,-.5534,-.2573; 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 1987 GEPOL Volume 1275.1735 GEPOL Surface-area 943.9791 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31370287 929.33373905 -1863.64744192 -3146.76437068 1283.11692876 -0.07822513 -1862.83066464 928.51696177 2.00624301 56.000013503814 56.000013503814 112.000027007627 -59.252391597572 -5.082759111821 -64.335150709393 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 -681.6829 -681.5902 -681.5439 -531.0378 -530.8030 -530.5281 -530.5044 -530.3892 -530.3304 -530.1617 -530.1510 -192.2041 -35.6317 -34.3473 -34.2789 -31.3783 -30.8339 -30.5981 -30.5387 -30.2612 -30.0929 -29.9783 -29.7303 -17.6073 -17.3139 -16.5303 -16.2490 -16.2389 -16.0728 -16.0332 -15.9615 -15.9424 -15.8653 -15.2550 -14.9759 -13.6012 -13.3629 -13.1072 -12.9316 -12.8396 -12.6812 -12.4893 -12.3494 -12.1253 -12.0991 -11.8702 -11.6811 -11.5016 -11.2722 -10.5872 -10.4413 -10.3331 -10.2244 -10.1632 -10.0897 -9.9819 2.7695 3.6012 4.2047 4.6144 4.8679 5.5381 5.8482 6.1914 6.9760 7.5386 7.6793 8.0103 8.1060 8.4071 8.5135 9.0897 9.3128 9.7849 10.4234 10.5111 11.5950 12.9481 13.7778 14.8735 21.6052 22.2552 22.6514 22.9432 23.1038 23.5191 24.2038 24.5093 24.6793 24.9287 25.4367 25.5659 25.7214 25.8117 26.3577 26.7459 27.2230 27.3960 27.7634 28.0647 28.7972 29.0072 29.2449 29.7788 29.9552 30.2737 30.5090 30.7717 31.2198 31.4555 31.8111 31.9988 32.1379 32.4312 32.6623 32.9081 33.0094 33.3329 33.4087 33.7260 33.8568 34.0361 34.5313 34.9691 35.1190 35.2678 36.1987 36.5180 36.8729 37.2110 37.7408 38.1907 38.5576 39.1888 40.2940 41.1649 42.2692 45.1805 46.0077 46.4600 46.7222 47.4679 47.6910 47.9075 47.9760 48.0092 48.0566 48.1199 48.1863 48.1933 48.3026 48.3325 48.4530 48.5081 48.6173 48.6738 48.7023 48.8702 48.9150 49.0313 49.0939 49.4020 49.7901 50.8570 51.3743 52.0235 52.6007 52.6986 53.1901 53.2200 53.6938 54.1390 54.6206 55.0342 56.8040 60.6131 65.5101 66.7700 67.1182 67.6003 68.1725 68.5087 68.8767 69.1623 69.3523 69.8997 70.2740 72.8729 73.6783 74.2342 74.7881 74.8844 75.4036 75.9070 77.2568 80.4778 82.8468 87.9363 88.9229 88.9858 270.2672 686.3852 689.1299 691.4465 693.3608 693.7051 695.9488 696.5394 698.8126 890.4802 891.1855 899.2252 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 0.700882 -0.401872 -0.395531 -0.404137 -0.818535 0.525041 0.528163 0.461212 0.475098 -0.909383 0.473715 -0.928670 0.470817 0.477757 0.468374 -0.910726 0.467695 -0.891386 0.473666 -0.899901 0.465833 0.461945 -0.862097 0.483150 0.478278 -0.915141 0.466123 0.459632 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 9.4019 9.3955 9.4041 8.8185 0.4750 0.4718 0.5388 0.5249 8.9094 0.5263 8.9287 0.5292 0.5222 0.5316 8.9107 0.5323 8.8914 0.5263 8.8999 0.5342 0.5381 8.8621 0.5169 0.5217 8.9151 0.5339 0.5404 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 -0.4019 -0.3955 -0.4041 -0.8185 0.5250 0.5282 0.4612 0.4751 -0.9094 0.4737 -0.9287 0.4708 0.4778 0.4684 -0.9107 0.4677 -0.8914 0.4737 -0.8999 0.4658 0.4619 -0.8621 0.4831 0.4783 -0.9151 0.4661 0.4596 3.6706 1.0013 1.0014 0.9964 1.8121 0.7453 0.7398 0.7713 0.7985 1.6609 0.7610 1.6465 0.8029 0.7990 0.8009 1.6374 0.8034 1.7091 0.7598 1.6528 0.8020 0.7767 1.7325 0.7525 0.7692 1.6354 0.8094 0.7779 3.6706 1.0013 1.0014 0.9964 1.8121 0.7453 0.7398 0.7713 0.7985 1.6609 0.7610 1.6465 0.8029 0.7990 0.8009 1.6374 0.8034 1.7091 0.7598 1.6528 0.8020 0.7767 1.7325 0.7525 0.7692 1.6354 0.8094 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 0.9401 0.9688 0.9190 0.7724 0.4889 0.4940 0.2514 0.2409 0.7728 0.6278 0.1679 0.7593 0.6085 0.6555 0.6797 0.1461 0.1882 0.1192 0.6680 0.1669 0.1343 0.7589 0.6892 0.7642 0.1113 0.7506 0.7241 0.6435 0.7665 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011216087 -934.230632183961 -5.48822 6.76185 1.27363 21.61726 -18.82638 2.79088 -1.65900 0.71377 -0.94523 3.21008 8.15938 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:.6984,-1.8469,.31;-.1302,-1.3955,-.719;.2087,-3.0404,.8207;2.002,-2.012,-.1655;.7387,-.8518,1.4262;1.1604,.0742,1.189;-.1846,-.712,1.8878;-2.9383,2.7975,1.0639;-.0462,2.195,-1.3336;-1.5037,-.5666,2.5006;-1.7338,-1.4249,2.8753;1.7674,1.3519,.8338;1.0341,1.8883,.454;-2.1441,-.4308,1.7466;2.3228,1.1415,.0565;-2.8953,2.4775,.1566;-1.9497,2.5694,-.0876;-.235,2.6639,-.4819;.0157,3.5812,-.6383;.4312,1.2722,-2.6894;1.3371,1.0283,-2.4236;-.0678,.4541,-2.5944;2.9191,.5467,-1.5807;3.8096,.7389,-1.8937;2.9032,-.4047,-1.424;-3.1224,-.1879,.4534;-3.0757,.7898,.3168;-2.6232,-.5587,-.2832; 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 931.0788461344 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 2.043e-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:.6984,-1.8469,.31;-.1302,-1.3955,-.719;.2087,-3.0404,.8207;2.002,-2.012,-.1655;.7387,-.8518,1.4262;1.1604,.0742,1.189;-.1846,-.712,1.8878;-2.9383,2.7975,1.0639;-.0462,2.195,-1.3336;-1.5037,-.5666,2.5006;-1.7338,-1.4249,2.8753;1.7674,1.3519,.8338;1.0341,1.8883,.454;-2.1441,-.4308,1.7466;2.3228,1.1415,.0565;-2.8953,2.4775,.1566;-1.9497,2.5694,-.0876;-.235,2.6639,-.4819;.0157,3.5812,-.6383;.4312,1.2722,-2.6894;1.3371,1.0283,-2.4236;-.0678,.4541,-2.5944;2.9191,.5467,-1.5807;3.8096,.7389,-1.8937;2.9032,-.4047,-1.424;-3.1224,-.1879,.4534;-3.0757,.7898,.3168;-2.6232,-.5587,-.2832; 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 1989 GEPOL Volume 1274.9610 GEPOL Surface-area 941.7564 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31404280 931.07884613 -1865.39288894 -3150.24046935 1284.84758041 -0.07798461 -1862.82623106 928.51218826 2.00624855 56.000008444303 56.000008444303 112.000016888606 -59.251295518184 -5.082732388541 -64.334027906724 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 -681.6899 -681.6035 -681.5528 -531.0480 -530.8088 -530.5350 -530.5016 -530.3972 -530.3310 -530.1569 -530.1489 -192.2038 -35.6505 -34.3641 -34.2953 -31.3808 -30.8329 -30.5939 -30.5340 -30.2573 -30.0904 -29.9743 -29.7231 -17.5974 -17.3149 -16.5304 -16.2408 -16.2300 -16.0751 -16.0378 -15.9540 -15.9485 -15.8538 -15.2670 -14.9920 -13.6061 -13.3662 -13.1040 -12.9377 -12.8506 -12.6869 -12.4918 -12.3643 -12.1297 -12.1015 -11.8763 -11.6828 -11.5117 -11.2881 -10.5878 -10.4387 -10.3309 -10.2255 -10.1618 -10.0870 -9.9750 2.7559 3.6065 4.2084 4.5922 4.8714 5.5729 5.8412 6.1822 6.9773 7.5342 7.6862 8.0298 8.1044 8.3970 8.5111 9.0837 9.3053 9.7763 10.4082 10.5048 11.5641 12.9542 13.7645 14.8833 21.6027 22.2455 22.6465 22.9603 23.0871 23.5083 24.2048 24.5135 24.6710 24.9445 25.4423 25.5593 25.7133 25.8152 26.3461 26.7249 27.2095 27.3896 27.7468 28.0767 28.8058 29.0148 29.2586 29.7718 29.9531 30.2710 30.4791 30.7319 31.2129 31.4510 31.7995 31.9995 32.1220 32.4473 32.6454 32.9102 33.0329 33.3504 33.4029 33.7253 33.8512 34.0533 34.5453 34.9520 35.1101 35.2720 36.2925 36.5319 36.9599 37.2256 37.8127 38.2713 38.7841 39.1811 40.2042 41.1579 42.2192 45.1885 46.0240 46.4334 46.7750 47.4852 47.7036 47.9070 47.9587 48.0041 48.0540 48.1199 48.1877 48.1990 48.3019 48.3247 48.4710 48.5039 48.6316 48.6932 48.7061 48.8700 48.9283 49.0469 49.1029 49.4150 49.7535 50.8612 51.3680 52.0190 52.5921 52.6975 53.2031 53.2487 53.6988 54.1766 54.6043 55.0325 56.8382 60.5698 65.4688 66.8528 67.1506 67.5798 68.1720 68.4709 68.8747 69.1360 69.3491 69.8843 70.2797 72.8495 73.6643 74.2137 74.7773 74.8770 75.3610 75.8351 77.1566 80.3775 82.8588 88.0056 88.9694 88.9884 270.2976 686.3745 689.1221 691.4228 693.3701 693.7165 695.9393 696.5255 698.7963 890.5054 891.2061 899.2716 -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 0.699109 -0.401447 -0.393819 -0.402909 -0.818742 0.525376 0.527537 0.461113 0.475014 -0.908983 0.473557 -0.928352 0.471087 0.477199 0.468525 -0.910955 0.467590 -0.891384 0.473747 -0.899892 0.465912 0.461860 -0.861477 0.483262 0.478261 -0.915665 0.465792 0.458685 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 4.3009 9.4014 9.3938 9.4029 8.8187 0.4746 0.4725 0.5389 0.5250 8.9090 0.5264 8.9284 0.5289 0.5228 0.5315 8.9110 0.5324 8.8914 0.5263 8.8999 0.5341 0.5381 8.8615 0.5167 0.5217 8.9157 0.5342 0.5413 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 0.6991 -0.4014 -0.3938 -0.4029 -0.8187 0.5254 0.5275 0.4611 0.4750 -0.9090 0.4736 -0.9284 0.4711 0.4772 0.4685 -0.9110 0.4676 -0.8914 0.4737 -0.8999 0.4659 0.4619 -0.8615 0.4833 0.4783 -0.9157 0.4658 0.4587 3.6727 1.0020 1.0037 0.9978 1.8127 0.7446 0.7405 0.7714 0.7985 1.6613 0.7612 1.6471 0.8025 0.7998 0.8008 1.6370 0.8035 1.7092 0.7597 1.6529 0.8019 0.7770 1.7336 0.7524 0.7688 1.6346 0.8098 0.7801 3.6727 1.0020 1.0037 0.9978 1.8127 0.7446 0.7405 0.7714 0.7985 1.6613 0.7612 1.6471 0.8025 0.7998 0.8008 1.6370 0.8035 1.7092 0.7597 1.6529 0.8019 0.7770 1.7336 0.7524 0.7688 1.6346 0.8098 0.7801 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9373 0.9712 0.9217 0.7706 0.4882 0.4969 0.2516 0.2391 0.7729 0.6273 0.1683 0.7595 0.6099 0.6553 0.6796 0.1459 0.1875 0.1191 0.6675 0.1668 0.1348 0.7589 0.6888 0.7641 0.1117 0.7505 0.7252 0.6439 0.7654 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011260474 -934.230672164789 -5.32168 6.65403 1.33235 21.51522 -18.73471 2.78051 -1.78589 0.82109 -0.96480 3.23067 8.21172 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:.697,-1.8513,.3087;-.1292,-1.4002,-.721;.2055,-3.0419,.8202;1.9997,-2.016,-.165;.7379,-.8545,1.4248;1.1615,.0711,1.1875;-.1847,-.7108,1.8868;-2.9442,2.7995,1.0584;-.0472,2.1965,-1.3306;-1.5015,-.5603,2.5004;-1.7291,-1.4175,2.8786;1.7668,1.3483,.8344;1.0337,1.8859,.4559;-2.1414,-.4294,1.7459;2.3233,1.1406,.0575;-2.8944,2.4774,.1525;-1.9479,2.5704,-.0872;-.2357,2.6655,-.4787;.0135,3.5834,-.635;.4307,1.2727,-2.6851;1.3363,1.0285,-2.4189;-.0685,.4545,-2.5935;2.9188,.5498,-1.581;3.8086,.7408,-1.8967;2.9008,-.4016,-1.4255;-3.1196,-.1883,.4517;-3.0713,.7885,.312;-2.6209,-.5637,-.2811; 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 931.2384178757 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 2.039e-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:.697,-1.8513,.3087;-.1292,-1.4002,-.721;.2055,-3.0419,.8202;1.9997,-2.016,-.165;.7379,-.8545,1.4248;1.1615,.0711,1.1875;-.1847,-.7108,1.8868;-2.9442,2.7995,1.0584;-.0472,2.1965,-1.3306;-1.5015,-.5603,2.5004;-1.7291,-1.4175,2.8786;1.7668,1.3483,.8344;1.0337,1.8859,.4559;-2.1414,-.4294,1.7459;2.3233,1.1406,.0575;-2.8944,2.4774,.1525;-1.9479,2.5704,-.0872;-.2357,2.6655,-.4787;.0135,3.5834,-.635;.4307,1.2727,-2.6851;1.3363,1.0285,-2.4189;-.0685,.4545,-2.5935;2.9188,.5498,-1.581;3.8086,.7408,-1.8967;2.9008,-.4016,-1.4255;-3.1196,-.1883,.4517;-3.0713,.7885,.312;-2.6209,-.5637,-.2811; 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 1991 GEPOL Volume 1274.6971 GEPOL Surface-area 941.8164 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31406003 931.23841788 -1865.55247791 -3150.56014208 1285.00766418 -0.07798351 -1862.83978786 928.52572783 2.00623390 56.000008567756 56.000008567756 112.000017135512 -59.253016762433 -5.082950648107 -64.335967410539 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6862 -681.6066 -681.5598 -531.0271 -530.8082 -530.5307 -530.5034 -530.4009 -530.3268 -530.1543 -530.1382 -192.1938 -35.6629 -34.3729 -34.3030 -31.3703 -30.8347 -30.5929 -30.5391 -30.2579 -30.0883 -29.9766 -29.7257 -17.5949 -17.3010 -16.5370 -16.2461 -16.2338 -16.0793 -16.0418 -15.9605 -15.9567 -15.8638 -15.2726 -15.0026 -13.6071 -13.3650 -13.1021 -12.9383 -12.8545 -12.6865 -12.4898 -12.3632 -12.1290 -12.1004 -11.8779 -11.6783 -11.5123 -11.2821 -10.5892 -10.4357 -10.3301 -10.2249 -10.1607 -10.0875 -9.9744 2.7576 3.6082 4.2093 4.5954 4.8744 5.5773 5.8398 6.1829 6.9781 7.5394 7.6958 8.0392 8.1119 8.4103 8.5206 9.0862 9.3129 9.7861 10.4222 10.5170 11.5584 12.9774 13.7968 14.9197 21.6060 22.2503 22.6496 22.9615 23.0828 23.5133 24.2097 24.5123 24.6857 24.9477 25.4447 25.5638 25.7163 25.8151 26.3393 26.7242 27.2051 27.3874 27.7441 28.0763 28.8038 29.0031 29.2562 29.7715 29.9598 30.2723 30.4795 30.7290 31.2153 31.4590 31.7965 32.0053 32.1307 32.4509 32.6464 32.9069 33.0338 33.3439 33.4060 33.7233 33.8526 34.0525 34.5442 34.9502 35.1152 35.2704 36.2963 36.5397 36.9627 37.2388 37.8123 38.2694 38.7938 39.1823 40.1991 41.1641 42.2388 45.2061 46.0716 46.4487 46.7781 47.4875 47.7055 47.9103 47.9695 48.0106 48.0546 48.1205 48.1879 48.2039 48.2999 48.3250 48.4749 48.5031 48.6387 48.7018 48.7079 48.8710 48.9500 49.0696 49.1065 49.4160 49.7617 50.8720 51.3691 52.0207 52.6027 52.6979 53.2072 53.2449 53.6992 54.1849 54.5999 55.0570 56.8544 60.5561 65.4624 66.8909 67.2055 67.6133 68.1952 68.5046 68.9095 69.1574 69.3576 69.8977 70.2885 72.8512 73.6933 74.2341 74.7664 74.8797 75.3949 75.8559 77.1904 80.4263 82.8628 88.0541 89.0111 89.0272 270.3358 686.3762 689.1327 691.4371 693.3904 693.7263 695.9505 696.5361 698.8183 890.5438 891.2349 899.3128 -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 0.697419 -0.400982 -0.392686 -0.401943 -0.819445 0.525224 0.527182 0.460976 0.475077 -0.908867 0.473600 -0.928312 0.471149 0.477256 0.468686 -0.911184 0.467640 -0.891277 0.473742 -0.900103 0.465969 0.461846 -0.861277 0.483380 0.478280 -0.915838 0.465797 0.458692 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 4.3026 9.4010 9.3927 9.4019 8.8194 0.4748 0.4728 0.5390 0.5249 8.9089 0.5264 8.9283 0.5289 0.5227 0.5313 8.9112 0.5324 8.8913 0.5263 8.9001 0.5340 0.5382 8.8613 0.5166 0.5217 8.9158 0.5342 0.5413 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 0.6974 -0.4010 -0.3927 -0.4019 -0.8194 0.5252 0.5272 0.4610 0.4751 -0.9089 0.4736 -0.9283 0.4711 0.4773 0.4687 -0.9112 0.4676 -0.8913 0.4737 -0.9001 0.4660 0.4618 -0.8613 0.4834 0.4783 -0.9158 0.4658 0.4587 3.6748 1.0025 1.0051 0.9988 1.8117 0.7447 0.7408 0.7715 0.7984 1.6614 0.7611 1.6471 0.8024 0.7997 0.8007 1.6365 0.8035 1.7093 0.7598 1.6526 0.8019 0.7770 1.7340 0.7523 0.7686 1.6342 0.8099 0.7801 3.6748 1.0025 1.0051 0.9988 1.8117 0.7447 0.7408 0.7715 0.7984 1.6614 0.7611 1.6471 0.8024 0.7997 0.8007 1.6365 0.8035 1.7093 0.7598 1.6526 0.8019 0.7770 1.7340 0.7523 0.7686 1.6342 0.8099 0.7801 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9378 0.9728 0.9233 0.7693 0.4882 0.4971 0.2516 0.2392 0.7730 0.6272 0.1683 0.7594 0.6101 0.6554 0.6795 0.1457 0.1873 0.1190 0.6670 0.1667 0.1353 0.7589 0.6884 0.7642 0.1121 0.7503 0.7255 0.6440 0.7652 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011262915 -934.230701849977 -5.31101 6.64672 1.33571 21.54592 -18.76581 2.78011 -1.77812 0.81227 -0.96585 3.23203 8.21516 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:.687,-1.8527,.3151;-.1487,-1.3923,-.7027;.1969,-3.0417,.8261;1.9822,-2.017,-.1738;.7423,-.8586,1.4367;1.1712,.0653,1.197;-.1799,-.7041,1.8954;-2.9604,2.7887,1.0369;-.0451,2.2001,-1.3134;-1.5022,-.5428,2.5012;-1.7296,-1.3989,2.8818;1.7767,1.3371,.8402;1.0432,1.8787,.4686;-2.1333,-.4205,1.7389;2.3276,1.1305,.059;-2.8908,2.471,.1308;-1.9399,2.5683,-.091;-.2287,2.667,-.4597;.0192,3.5854,-.6145;.4133,1.2717,-2.6705;1.322,1.0292,-2.4131;-.0857,.4541,-2.5716;2.9084,.5571,-1.5918;3.7939,.7533,-1.9161;2.8928,-.3961,-1.4476;-3.0986,-.1993,.4239;-3.0568,.7777,.285;-2.5786,-.5729,-.2949; 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 932.3984553437 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 2.036e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.687,-1.8527,.3151;-.1487,-1.3923,-.7027;.1969,-3.0417,.8261;1.9822,-2.017,-.1738;.7423,-.8586,1.4367;1.1712,.0653,1.197;-.1799,-.7041,1.8954;-2.9604,2.7887,1.0369;-.0451,2.2001,-1.3134;-1.5022,-.5428,2.5012;-1.7296,-1.3989,2.8818;1.7767,1.3371,.8402;1.0432,1.8787,.4686;-2.1333,-.4205,1.7389;2.3276,1.1305,.059;-2.8908,2.471,.1308;-1.9399,2.5683,-.091;-.2287,2.667,-.4597;.0192,3.5854,-.6145;.4133,1.2717,-2.6705;1.322,1.0292,-2.4131;-.0857,.4541,-2.5716;2.9084,.5571,-1.5918;3.7939,.7533,-1.9161;2.8928,-.3961,-1.4476;-3.0986,-.1993,.4239;-3.0568,.7777,.285;-2.5786,-.5729,-.2949; 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 1994 GEPOL Volume 1274.1012 GEPOL Surface-area 940.2050 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31424297 932.39845534 -1866.71269832 -3152.85820477 1286.14550645 -0.07799477 -1862.84195709 928.52771412 2.00623194 56.000011163655 56.000011163655 112.000022327309 -59.253148633962 -5.083022393801 -64.336171027764 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 -681.6911 -681.6119 -681.5671 -531.0275 -530.8166 -530.5317 -530.5065 -530.4087 -530.3215 -530.1458 -530.1293 -192.1918 -35.6803 -34.3895 -34.3157 -31.3622 -30.8404 -30.5957 -30.5378 -30.2530 -30.0846 -29.9769 -29.7194 -17.5876 -17.2813 -16.5447 -16.2502 -16.2357 -16.0859 -16.0509 -15.9677 -15.9566 -15.8608 -15.2834 -15.0185 -13.6122 -13.3659 -13.0986 -12.9419 -12.8643 -12.6896 -12.4881 -12.3726 -12.1310 -12.1011 -11.8834 -11.6754 -11.5197 -11.2866 -10.5940 -10.4332 -10.3297 -10.2266 -10.1581 -10.0829 -9.9668 2.7493 3.6114 4.2153 4.5831 4.8817 5.6110 5.8330 6.1779 6.9739 7.5351 7.7099 8.0615 8.1191 8.4094 8.5231 9.0828 9.3162 9.7910 10.4119 10.5235 11.5188 12.9907 13.8108 14.9412 21.6159 22.2527 22.6464 22.9789 23.0674 23.5131 24.2139 24.5148 24.6982 24.9692 25.4492 25.5655 25.7138 25.8201 26.3255 26.7106 27.1917 27.3812 27.7324 28.0857 28.8104 28.9943 29.2566 29.7637 29.9739 30.2719 30.4627 30.7061 31.2249 31.4655 31.7878 32.0140 32.1267 32.4630 32.6388 32.9059 33.0551 33.3388 33.4157 33.7211 33.8467 34.0546 34.5474 34.9388 35.1133 35.2663 36.3503 36.5515 37.0205 37.2481 37.8584 38.3160 38.9500 39.2691 40.1268 41.1667 42.2136 45.2092 46.0978 46.4442 46.8239 47.4933 47.7109 47.9099 47.9567 48.0119 48.0509 48.1200 48.1867 48.2193 48.2950 48.3163 48.4725 48.5104 48.6462 48.7109 48.7265 48.8678 48.9650 49.0912 49.1205 49.4283 49.7496 50.8864 51.3587 52.0090 52.5884 52.6905 53.2082 53.2499 53.7072 54.2140 54.5858 55.0761 56.8723 60.4800 65.4216 66.9490 67.2392 67.6353 68.2246 68.4949 68.9351 69.1532 69.3755 69.8800 70.2868 72.8413 73.7277 74.2690 74.7511 74.8544 75.4194 75.7792 77.1254 80.4007 82.8410 88.1165 89.0304 89.0680 270.3538 686.3718 689.1370 691.4350 693.4133 693.7540 695.9452 696.5352 698.8177 890.5695 891.2657 899.3602 -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 0.696710 -0.400827 -0.390716 -0.400392 -0.821115 0.525326 0.526343 0.460761 0.475175 -0.908192 0.473612 -0.927757 0.471360 0.476685 0.469038 -0.911953 0.467733 -0.891429 0.473845 -0.900547 0.466193 0.461660 -0.860638 0.483666 0.478409 -0.916342 0.465320 0.458072 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 4.3033 9.4008 9.3907 9.4004 8.8211 0.4747 0.4737 0.5392 0.5248 8.9082 0.5264 8.9278 0.5286 0.5233 0.5310 8.9120 0.5323 8.8914 0.5262 8.9005 0.5338 0.5383 8.8606 0.5163 0.5216 8.9163 0.5347 0.5419 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 0.6967 -0.4008 -0.3907 -0.4004 -0.8211 0.5253 0.5263 0.4608 0.4752 -0.9082 0.4736 -0.9278 0.4714 0.4767 0.4690 -0.9120 0.4677 -0.8914 0.4738 -0.9005 0.4662 0.4617 -0.8606 0.4837 0.4784 -0.9163 0.4653 0.4581 3.6755 1.0029 1.0079 1.0005 1.8100 0.7442 0.7417 0.7717 0.7983 1.6622 0.7611 1.6478 0.8022 0.8005 0.8004 1.6353 0.8035 1.7092 0.7597 1.6520 0.8018 0.7773 1.7352 0.7520 0.7680 1.6333 0.8105 0.7818 3.6755 1.0029 1.0079 1.0005 1.8100 0.7442 0.7417 0.7717 0.7983 1.6622 0.7611 1.6478 0.8022 0.8005 0.8004 1.6353 0.8035 1.7092 0.7597 1.6520 0.8018 0.7773 1.7352 0.7520 0.7680 1.6333 0.8105 0.7818 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9351 0.9756 0.9267 0.7660 0.4876 0.4990 0.2518 0.2384 0.7731 0.6266 0.1686 0.7595 0.6116 0.6558 0.6793 0.1450 0.1864 0.1188 0.6658 0.1665 0.1364 0.7588 0.6874 0.7641 0.1131 0.7500 0.7266 0.6448 0.7640 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011296671 -934.230714584160 -5.18873 6.57520 1.38647 21.54175 -18.76155 2.78021 -1.82213 0.85689 -0.96524 3.25324 8.26907 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:.6873,-1.8558,.3118;-.1476,-1.396,-.7077;.1964,-3.0448,.8237;1.9831,-2.0217,-.1754;.7418,-.8608,1.4326;1.1706,.0631,1.1935;-.1795,-.7055,1.8926;-2.9653,2.7903,1.0313;-.0461,2.2004,-1.3108;-1.4995,-.5378,2.5026;-1.7286,-1.3912,2.8882;1.7758,1.336,.8404;1.0427,1.8784,.4703;-2.1327,-.4168,1.7419;2.3268,1.1313,.0588;-2.8924,2.4705,.1265;-1.9408,2.5685,-.0923;-.2302,2.6674,-.4574;.0174,3.5856,-.6118;.4149,1.2737,-2.6674;1.3234,1.0309,-2.4093;-.084,.456,-2.5694;2.9088,.5566,-1.5901;3.7931,.7538,-1.9169;2.8942,-.3969,-1.4484;-3.0985,-.1995,.4256;-3.0565,.777,.2845;-2.5765,-.5745,-.2913; 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 932.2522651794 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 2.034e-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 0.027 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:.6873,-1.8558,.3118;-.1476,-1.396,-.7077;.1964,-3.0448,.8237;1.9831,-2.0217,-.1754;.7418,-.8608,1.4326;1.1706,.0631,1.1935;-.1795,-.7055,1.8926;-2.9653,2.7903,1.0313;-.0461,2.2004,-1.3108;-1.4995,-.5378,2.5026;-1.7286,-1.3912,2.8882;1.7758,1.336,.8404;1.0427,1.8784,.4703;-2.1327,-.4168,1.7419;2.3268,1.1313,.0588;-2.8924,2.4705,.1265;-1.9408,2.5685,-.0923;-.2302,2.6674,-.4574;.0174,3.5856,-.6118;.4149,1.2737,-2.6674;1.3234,1.0309,-2.4093;-.084,.456,-2.5694;2.9088,.5566,-1.5901;3.7931,.7538,-1.9169;2.8942,-.3969,-1.4484;-3.0985,-.1995,.4256;-3.0565,.777,.2845;-2.5765,-.5745,-.2913; 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 1996 GEPOL Volume 1274.0732 GEPOL Surface-area 940.3616 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31421520 932.25226518 -1866.56648038 -3152.56303139 1285.99655101 -0.07808736 -1862.84161041 928.52739520 2.00623226 56.000012981919 56.000012981919 112.000025963838 -59.253175942420 -5.083000406488 -64.336176348908 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 -681.6863 -681.6194 -681.5661 -531.0199 -530.8208 -530.5367 -530.5041 -530.4155 -530.3205 -530.1426 -530.1200 -192.1929 -35.6754 -34.3849 -34.3145 -31.3611 -30.8439 -30.5995 -30.5374 -30.2535 -30.0845 -29.9788 -29.7183 -17.5887 -17.2772 -16.5456 -16.2549 -16.2365 -16.0860 -16.0541 -15.9665 -15.9550 -15.8595 -15.2812 -15.0144 -13.6131 -13.3660 -13.0988 -12.9405 -12.8627 -12.6876 -12.4880 -12.3713 -12.1302 -12.1006 -11.8825 -11.6754 -11.5197 -11.2853 -10.5965 -10.4336 -10.3315 -10.2285 -10.1578 -10.0810 -9.9645 2.7494 3.6107 4.2161 4.5844 4.8832 5.6107 5.8330 6.1776 6.9706 7.5349 7.7119 8.0614 8.1246 8.4080 8.5219 9.0825 9.3198 9.7941 10.4159 10.5207 11.5200 12.9908 13.8072 14.9315 21.6229 22.2542 22.6450 22.9769 23.0671 23.5147 24.2141 24.5132 24.7021 24.9715 25.4491 25.5668 25.7147 25.8203 26.3275 26.7150 27.1943 27.3847 27.7337 28.0880 28.8106 28.9937 29.2527 29.7609 29.9775 30.2744 30.4627 30.7127 31.2219 31.4668 31.7832 32.0194 32.1264 32.4592 32.6417 32.9086 33.0576 33.3359 33.4152 33.7236 33.8459 34.0472 34.5451 34.9427 35.1140 35.2623 36.3569 36.5484 37.0175 37.2389 37.8578 38.3259 38.9549 39.2741 40.1223 41.1712 42.2198 45.2042 46.0800 46.4454 46.8192 47.4916 47.7095 47.9073 47.9564 48.0105 48.0496 48.1190 48.1865 48.2199 48.2919 48.3147 48.4685 48.5097 48.6449 48.7127 48.7221 48.8658 48.9580 49.0816 49.1175 49.4286 49.7561 50.8848 51.3543 52.0099 52.5846 52.6825 53.2086 53.2341 53.7079 54.2069 54.5854 55.0739 56.8574 60.4768 65.4157 66.9299 67.2239 67.6472 68.2343 68.4993 68.9446 69.1578 69.3800 69.8730 70.2798 72.8413 73.7416 74.2858 74.7521 74.8555 75.4382 75.7686 77.1286 80.4179 82.8296 88.1022 89.0247 89.0479 270.3379 686.3710 689.1410 691.4391 693.4177 693.7623 695.9465 696.5348 698.8257 890.5537 891.2570 899.3462 -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 0.697543 -0.401172 -0.391136 -0.400482 -0.820965 0.525313 0.526371 0.460660 0.475219 -0.908182 0.473594 -0.927842 0.471378 0.476643 0.469127 -0.911976 0.467752 -0.891542 0.473855 -0.900599 0.466214 0.461614 -0.860519 0.483691 0.478466 -0.916363 0.465289 0.458049 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 4.3025 9.4012 9.3911 9.4005 8.8210 0.4747 0.4736 0.5393 0.5248 8.9082 0.5264 8.9278 0.5286 0.5234 0.5309 8.9120 0.5322 8.8915 0.5261 8.9006 0.5338 0.5384 8.8605 0.5163 0.5215 8.9164 0.5347 0.5420 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 0.6975 -0.4012 -0.3911 -0.4005 -0.8210 0.5253 0.5264 0.4607 0.4752 -0.9082 0.4736 -0.9278 0.4714 0.4766 0.4691 -0.9120 0.4678 -0.8915 0.4739 -0.9006 0.4662 0.4616 -0.8605 0.4837 0.4785 -0.9164 0.4653 0.4580 3.6745 1.0025 1.0073 1.0003 1.8102 0.7442 0.7417 0.7718 0.7983 1.6621 0.7611 1.6477 0.8021 0.8005 0.8003 1.6352 0.8035 1.7090 0.7597 1.6520 0.8018 0.7774 1.7355 0.7520 0.7679 1.6333 0.8105 0.7819 3.6745 1.0025 1.0073 1.0003 1.8102 0.7442 0.7417 0.7718 0.7983 1.6621 0.7611 1.6477 0.8021 0.8005 0.8003 1.6352 0.8035 1.7090 0.7597 1.6520 0.8018 0.7774 1.7355 0.7520 0.7679 1.6333 0.8105 0.7819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9346 0.9751 0.9267 0.7662 0.4876 0.4990 0.2518 0.2383 0.7732 0.6265 0.1687 0.7595 0.6118 0.6559 0.6792 0.1449 0.1863 0.1188 0.6657 0.1664 0.1366 0.7588 0.6872 0.7641 0.1132 0.7500 0.7267 0.6449 0.7640 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011295785 -934.230729957412 -5.19471 6.57984 1.38513 21.57650 -18.78707 2.78943 -1.79243 0.83395 -0.95847 3.25856 8.28259 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:.6873,-1.8558,.3118;-.1476,-1.396,-.7077;.1964,-3.0448,.8237;1.9831,-2.0217,-.1754;.7418,-.8608,1.4326;1.1706,.0631,1.1935;-.1795,-.7055,1.8926;-2.9653,2.7903,1.0313;-.0461,2.2004,-1.3108;-1.4995,-.5378,2.5026;-1.7286,-1.3912,2.8882;1.7758,1.336,.8404;1.0427,1.8784,.4703;-2.1327,-.4168,1.7419;2.3268,1.1313,.0588;-2.8924,2.4705,.1265;-1.9408,2.5685,-.0923;-.2302,2.6674,-.4574;.0174,3.5856,-.6118;.4149,1.2737,-2.6674;1.3234,1.0309,-2.4093;-.084,.456,-2.5694;2.9088,.5566,-1.5901;3.7931,.7538,-1.9169;2.8942,-.3969,-1.4484;-3.0985,-.1995,.4256;-3.0565,.777,.2845;-2.5765,-.5745,-.2913; 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 932.2522651794 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 2.034e-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 0.017 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6873,-1.8558,.3118;-.1476,-1.396,-.7077;.1964,-3.0448,.8237;1.9831,-2.0217,-.1754;.7418,-.8608,1.4326;1.1706,.0631,1.1935;-.1795,-.7055,1.8926;-2.9653,2.7903,1.0313;-.0461,2.2004,-1.3108;-1.4995,-.5378,2.5026;-1.7286,-1.3912,2.8882;1.7758,1.336,.8404;1.0427,1.8784,.4703;-2.1327,-.4168,1.7419;2.3268,1.1313,.0588;-2.8924,2.4705,.1265;-1.9408,2.5685,-.0923;-.2302,2.6674,-.4574;.0174,3.5856,-.6118;.4149,1.2737,-2.6674;1.3234,1.0309,-2.4093;-.084,.456,-2.5694;2.9088,.5566,-1.5901;3.7931,.7538,-1.9169;2.8942,-.3969,-1.4484;-3.0985,-.1995,.4256;-3.0565,.777,.2845;-2.5765,-.5745,-.2913; 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 1996 GEPOL Volume 1274.0732 GEPOL Surface-area 940.3616 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31421966 932.25226518 -1866.56648484 -3152.56282265 1285.99633781 -0.07809022 -1862.84160296 928.52738329 2.00623227 56.000012990965 56.000012990965 112.000025981930 -59.253180422361 -5.083000055715 -64.336180478075 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 -681.6925 -681.6144 -681.5680 -531.0266 -530.8163 -530.5273 -530.5086 -530.4080 -530.3200 -530.1474 -530.1266 -192.1978 -35.6766 -34.3870 -34.3142 -31.3631 -30.8426 -30.5976 -30.5381 -30.2533 -30.0852 -29.9776 -29.7193 -17.5906 -17.2790 -16.5445 -16.2528 -16.2370 -16.0861 -16.0526 -15.9670 -15.9561 -15.8604 -15.2820 -15.0156 -13.6126 -13.3663 -13.0987 -12.9413 -12.8631 -12.6878 -12.4881 -12.3718 -12.1309 -12.1015 -11.8838 -11.6753 -11.5202 -11.2860 -10.5952 -10.4345 -10.3292 -10.2279 -10.1571 -10.0822 -9.9664 2.7496 3.6107 4.2164 4.5845 4.8834 5.6107 5.8332 6.1781 6.9702 7.5346 7.7118 8.0610 8.1242 8.4075 8.5215 9.0835 9.3199 9.7938 10.4147 10.5200 11.5174 12.9887 13.8052 14.9295 21.6225 22.2540 22.6450 22.9770 23.0671 23.5144 24.2140 24.5133 24.7017 24.9706 25.4492 25.5660 25.7147 25.8199 26.3279 26.7152 27.1941 27.3848 27.7333 28.0877 28.8105 28.9936 29.2529 29.7611 29.9776 30.2743 30.4637 30.7129 31.2220 31.4668 31.7828 32.0184 32.1260 32.4587 32.6421 32.9091 33.0573 33.3362 33.4154 33.7230 33.8462 34.0466 34.5450 34.9426 35.1137 35.2620 36.3571 36.5480 37.0167 37.2387 37.8584 38.3257 38.9552 39.2741 40.1217 41.1707 42.2186 45.2031 46.0792 46.4440 46.8192 47.4918 47.7093 47.9085 47.9550 48.0110 48.0506 48.1189 48.1864 48.2190 48.2929 48.3153 48.4686 48.5090 48.6448 48.7118 48.7211 48.8657 48.9580 49.0810 49.1167 49.4276 49.7563 50.8853 51.3539 52.0094 52.5832 52.6827 53.2080 53.2341 53.7071 54.2073 54.5864 55.0731 56.8567 60.4741 65.4165 66.9274 67.2222 67.6475 68.2344 68.4982 68.9437 69.1574 69.3810 69.8708 70.2789 72.8420 73.7421 74.2865 74.7539 74.8543 75.4385 75.7675 77.1271 80.4162 82.8271 88.1009 89.0226 89.0459 270.3337 686.3733 689.1390 691.4406 693.4169 693.7637 695.9448 696.5374 698.8218 890.5540 891.2543 899.3458 -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 0.697697 -0.401212 -0.391225 -0.400497 -0.820979 0.525301 0.526329 0.460681 0.475220 -0.908154 0.473622 -0.927791 0.471367 0.476621 0.469142 -0.912021 0.467746 -0.891506 0.473836 -0.900637 0.466239 0.461604 -0.860480 0.483707 0.478444 -0.916364 0.465263 0.458049 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 4.3023 9.4012 9.3912 9.4005 8.8210 0.4747 0.4737 0.5393 0.5248 8.9082 0.5264 8.9278 0.5286 0.5234 0.5309 8.9120 0.5323 8.8915 0.5262 8.9006 0.5338 0.5384 8.8605 0.5163 0.5216 8.9164 0.5347 0.5420 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 0.6977 -0.4012 -0.3912 -0.4005 -0.8210 0.5253 0.5263 0.4607 0.4752 -0.9082 0.4736 -0.9278 0.4714 0.4766 0.4691 -0.9120 0.4677 -0.8915 0.4738 -0.9006 0.4662 0.4616 -0.8605 0.4837 0.4784 -0.9164 0.4653 0.4580 3.6743 1.0024 1.0072 1.0003 1.8101 0.7442 0.7418 0.7718 0.7983 1.6622 0.7610 1.6478 0.8022 0.8006 0.8003 1.6352 0.8035 1.7090 0.7597 1.6519 0.8018 0.7774 1.7355 0.7520 0.7679 1.6333 0.8105 0.7819 3.6743 1.0024 1.0072 1.0003 1.8101 0.7442 0.7418 0.7718 0.7983 1.6622 0.7610 1.6478 0.8022 0.8006 0.8003 1.6352 0.8035 1.7090 0.7597 1.6519 0.8018 0.7774 1.7355 0.7520 0.7679 1.6333 0.8105 0.7819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9346 0.9750 0.9267 0.7662 0.4876 0.4990 0.2519 0.2384 0.7732 0.6265 0.1687 0.7595 0.6118 0.6560 0.6792 0.1449 0.1863 0.1188 0.6656 0.1665 0.1366 0.7588 0.6872 0.7641 0.1133 0.7500 0.7267 0.6449 0.7640 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011295785 -934.230734417311 -5.19471 6.58062 1.38591 21.57650 -18.78708 2.78942 -1.79243 0.83415 -0.95827 3.25882 8.28326