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:.6171,-1.7043,.0721;.3456,-.9197,-1.0501;-.4612,-2.553,.3221;1.7776,-2.4298,-.1346;.8032,-.8607,1.2977;1.4471,-.0466,1.1976;-.082,-.4456,1.6798;-.3679,3.4266,1.5049;-1.7115,1.9361,-1.6058;-1.2413,.2882,2.1531;-1.0244,1.1828,1.8026;2.1599,1.237,1.0879;1.3973,1.8519,1.03;-1.9795,-.0469,1.6057;2.5699,1.2165,.1949;-.2569,2.5826,1.0556;-.65,2.6962,.1527;-1.3331,2.8129,-1.373;-.6043,2.9366,-1.9881;-2.3509,.3586,-2.0369;-2.6915,-.0369,-1.216;-1.5323,-.118,-2.2078;3.2294,.9271,-1.3916;3.7397,.12,-1.2609;2.4331,.6277,-1.8433;-3.032,-.8931,.3997;-3.8928,-1.237,.6768;-2.475,-1.6754,.2778; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.3156123522 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.999e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 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:.6171,-1.7043,.0721;.3456,-.9197,-1.0501;-.4612,-2.553,.3221;1.7776,-2.4298,-.1346;.8032,-.8607,1.2977;1.4471,-.0466,1.1976;-.082,-.4456,1.6798;-.3679,3.4266,1.5049;-1.7115,1.9361,-1.6058;-1.2413,.2882,2.1531;-1.0244,1.1828,1.8026;2.1599,1.237,1.0879;1.3973,1.8519,1.03;-1.9795,-.0469,1.6057;2.5699,1.2165,.1949;-.2569,2.5826,1.0556;-.65,2.6962,.1527;-1.3331,2.8129,-1.373;-.6043,2.9366,-1.9881;-2.3509,.3586,-2.0369;-2.6915,-.0369,-1.216;-1.5323,-.118,-2.2078;3.2294,.9271,-1.3916;3.7397,.12,-1.2609;2.4331,.6277,-1.8433;-3.032,-.8931,.3997;-3.8928,-1.237,.6768;-2.475,-1.6754,.2778; 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 1971 GEPOL Volume 1275.7636 GEPOL Surface-area 937.4369 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31214196 938.31561235 -1872.62775431 -3164.46365117 1291.83589686 -0.07750910 -1862.82429440 928.51215243 2.00624654 55.999924550514 55.999924550514 111.999849101028 -59.250539991827 -5.081991526521 -64.332531518348 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 -681.7266 -681.6918 -681.5726 -531.0581 -530.8509 -530.6111 -530.3734 -530.3692 -530.2536 -530.2125 -530.1492 -192.2364 -35.7173 -34.4189 -34.3548 -31.3862 -30.7903 -30.6322 -30.4731 -30.2787 -30.1523 -29.9072 -29.7325 -17.6900 -17.0196 -16.6003 -16.3201 -16.1835 -16.1776 -16.0972 -16.0490 -15.9352 -15.8806 -15.3041 -15.0188 -13.5316 -13.2507 -13.1407 -13.0089 -12.8505 -12.7130 -12.4631 -12.3699 -12.1586 -12.1233 -11.9172 -11.6455 -11.5435 -11.3762 -10.5869 -10.3963 -10.2788 -10.2213 -10.1393 -10.0995 -10.0453 2.7811 3.4844 4.0587 4.4569 5.3682 5.7752 6.0792 6.1183 6.5952 6.9738 7.6358 7.7286 8.3404 8.5562 8.6775 9.1350 9.3167 9.8243 9.9029 10.6183 11.4271 13.0494 13.9186 14.9524 22.0708 22.2271 22.4901 22.8798 23.4199 23.8464 23.9267 24.5672 24.5895 25.0769 25.3236 25.4731 25.6763 26.1084 26.7025 26.8399 26.8889 27.5741 27.7562 27.8621 28.1220 29.1681 29.2067 29.7244 30.2331 30.2907 30.4830 30.5792 30.7976 31.2334 31.7084 31.8380 32.0476 32.3019 32.5822 32.6628 33.0385 33.2585 33.5085 33.7743 34.0663 34.4242 34.6769 34.8500 35.4581 35.5959 36.2479 36.6329 36.9170 37.3217 37.8297 38.0100 38.6508 40.0702 40.7574 41.1868 42.1794 44.9194 46.0277 46.1911 47.0781 47.5384 47.5968 47.6687 47.8298 47.9307 48.1134 48.2433 48.2618 48.3437 48.4015 48.4591 48.5099 48.6454 48.7179 48.7523 48.8105 48.9178 48.9693 49.0670 49.1267 49.3131 49.8216 50.7359 51.1631 51.9712 52.4442 52.6034 53.0033 53.2658 54.3495 54.5884 54.9604 55.5655 56.8943 60.5531 64.9146 65.2885 66.7440 67.2700 67.4420 68.7944 69.1987 69.4177 69.7279 70.6038 70.8353 72.4644 72.6993 73.7353 74.2783 74.7455 75.0183 75.9041 76.1355 80.1311 82.6051 88.0402 88.9624 89.1040 270.3155 687.5744 687.7904 689.5033 693.3507 694.2342 695.5581 696.0982 699.0447 890.5186 891.3410 899.3444 -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 0.703352 -0.400537 -0.402150 -0.388087 -0.817400 0.518172 0.518191 0.471034 0.463037 -0.929833 0.471839 -0.936401 0.468137 0.470920 0.468766 -0.898325 0.476197 -0.912449 0.461840 -0.906729 0.462857 0.457502 -0.866992 0.474119 0.471429 -0.861053 0.484287 0.478274 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 4.2966 9.4005 9.4021 9.3881 8.8174 0.4818 0.4818 0.5290 0.5370 8.9298 0.5282 8.9364 0.5319 0.5291 0.5312 8.8983 0.5238 8.9124 0.5382 8.9067 0.5371 0.5425 8.8670 0.5259 0.5286 8.8611 0.5157 0.5217 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 0.7034 -0.4005 -0.4021 -0.3881 -0.8174 0.5182 0.5182 0.4710 0.4630 -0.9298 0.4718 -0.9364 0.4681 0.4709 0.4688 -0.8983 0.4762 -0.9124 0.4618 -0.9067 0.4629 0.4575 -0.8670 0.4741 0.4714 -0.8611 0.4843 0.4783 3.6650 1.0061 0.9984 1.0121 1.8131 0.7529 0.7515 0.7628 0.8121 1.6443 0.8013 1.6337 0.8032 0.8001 0.8061 1.6945 0.7988 1.6340 0.7708 1.6406 0.8052 0.7870 1.6906 0.7597 0.7673 1.7375 0.7516 0.7695 3.6650 1.0061 0.9984 1.0121 1.8131 0.7529 0.7515 0.7628 0.8121 1.6443 0.8013 1.6337 0.8032 0.8001 0.8061 1.6945 0.7988 1.6340 0.7708 1.6406 0.8052 0.7870 1.6906 0.7597 0.7673 1.7375 0.7516 0.7695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9276 0.9167 0.9814 0.7700 0.4956 0.4877 0.2545 0.2599 0.7612 0.6576 0.1551 0.6556 0.6719 0.1428 0.6699 0.6533 0.1302 0.1265 0.1517 0.6220 0.1744 0.7718 0.6936 0.7577 0.1125 0.7604 0.7551 0.7496 0.7204 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 10 15 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011374514 -934.227861517187 -7.14829 5.69228 -1.45601 19.28631 -17.63391 1.65240 0.57354 -1.21718 -0.64365 2.29449 5.83214 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:.6153,-1.6993,.0718;.3476,-.9031,-1.0444;-.4668,-2.5464,.3139;1.7733,-2.4278,-.1409;.8022,-.861,1.3009;1.4455,-.0455,1.2017;-.082,-.4458,1.6843;-.3732,3.4223,1.5029;-1.7129,1.9346,-1.6058;-1.2423,.2905,2.156;-1.0262,1.1846,1.8047;2.1605,1.2352,1.0909;1.3995,1.8511,1.031;-1.9792,-.0448,1.6059;2.5684,1.2128,.1959;-.2569,2.5794,1.0531;-.6501,2.6922,.1503;-1.3307,2.81,-1.3728;-.5992,2.9285,-1.9863;-2.3502,.3601,-2.0354;-2.6911,-.0388,-1.2155;-1.5329,-.1192,-2.2041;3.2275,.9273,-1.3937;3.738,.121,-1.2614;2.4369,.6266,-1.8543;-3.0256,-.8968,.3975;-3.8877,-1.2317,.6689;-2.4747,-1.6821,.2879; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.9317144170 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 2.002e-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:.6153,-1.6993,.0718;.3476,-.9031,-1.0444;-.4668,-2.5464,.3139;1.7733,-2.4278,-.1409;.8022,-.861,1.3009;1.4455,-.0455,1.2017;-.082,-.4458,1.6843;-.3732,3.4223,1.5029;-1.7129,1.9346,-1.6058;-1.2423,.2905,2.156;-1.0262,1.1846,1.8047;2.1605,1.2352,1.0909;1.3995,1.8511,1.031;-1.9792,-.0448,1.6059;2.5684,1.2128,.1959;-.2569,2.5794,1.0531;-.6501,2.6922,.1503;-1.3307,2.81,-1.3728;-.5992,2.9285,-1.9863;-2.3502,.3601,-2.0354;-2.6911,-.0388,-1.2155;-1.5329,-.1192,-2.2041;3.2275,.9273,-1.3937;3.738,.121,-1.2614;2.4369,.6266,-1.8543;-3.0256,-.8968,.3975;-3.8877,-1.2317,.6689;-2.4747,-1.6821,.2879; 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 1973 GEPOL Volume 1275.7368 GEPOL Surface-area 937.2186 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31240257 938.93171442 -1873.24411699 -3165.70294050 1292.45882351 -0.07716205 -1862.83010951 928.51770694 2.00624080 55.999923067376 55.999923067376 111.999846134752 -59.251152512861 -5.082139828503 -64.333292341364 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 -681.7339 -681.6884 -681.5829 -531.0585 -530.8349 -530.6048 -530.3739 -530.3630 -530.2701 -530.2166 -530.1482 -192.2465 -35.7152 -34.4220 -34.3529 -31.3879 -30.8194 -30.6327 -30.4764 -30.2798 -30.1583 -29.9098 -29.7305 -17.6912 -17.0166 -16.6164 -16.3165 -16.1782 -16.1756 -16.0906 -16.0473 -15.9314 -15.8747 -15.3048 -15.0194 -13.5371 -13.2570 -13.1570 -13.0146 -12.8559 -12.7192 -12.4682 -12.3735 -12.1653 -12.1262 -11.9223 -11.6485 -11.5468 -11.3717 -10.5918 -10.3968 -10.2744 -10.2226 -10.1457 -10.0999 -10.0419 2.7925 3.4984 4.0687 4.4603 5.3780 5.7828 6.0921 6.1285 6.5919 6.9821 7.6304 7.7327 8.3395 8.5657 8.6771 9.1314 9.3100 9.8186 9.9162 10.6103 11.4301 13.0201 13.8990 14.9256 22.0609 22.2266 22.4766 22.8773 23.4152 23.8361 23.9285 24.5696 24.5906 25.0799 25.3162 25.4668 25.6677 26.1145 26.7085 26.8801 26.9007 27.5852 27.7762 27.8679 28.1354 29.1987 29.2281 29.7112 30.2461 30.3059 30.4963 30.5814 30.8153 31.2147 31.7108 31.8441 32.0605 32.3169 32.5810 32.6743 33.0524 33.2609 33.5148 33.7765 34.0775 34.4203 34.6812 34.8402 35.4570 35.6008 36.2524 36.6240 36.9101 37.3256 37.8279 37.9971 38.6653 40.0706 40.7594 41.1747 42.1615 44.9413 46.0074 46.1526 47.0868 47.5316 47.5919 47.6680 47.8154 47.9210 48.1101 48.2272 48.2542 48.3436 48.4040 48.4568 48.5107 48.6509 48.7213 48.7500 48.8029 48.9145 48.9606 49.0414 49.1107 49.3073 49.8075 50.7234 51.1497 51.9492 52.4425 52.6180 53.0018 53.2548 54.3367 54.5910 54.9532 55.5526 56.9002 60.5409 64.9289 65.4113 66.7228 67.2853 67.4341 68.8064 69.1994 69.3891 69.7220 70.5952 70.8097 72.4817 72.8371 73.7578 74.2505 74.7644 74.9760 75.9472 76.1703 80.1125 82.6141 88.0224 88.9383 89.0701 270.2913 687.5866 687.8174 689.5135 693.3681 694.2416 695.5904 696.0823 699.0460 890.4888 891.3254 899.3302 -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 0.704395 -0.401389 -0.402219 -0.388093 -0.817318 0.518294 0.518059 0.470835 0.463262 -0.929882 0.471749 -0.935915 0.468231 0.470826 0.468833 -0.898596 0.476256 -0.912639 0.461812 -0.906818 0.462967 0.457431 -0.866877 0.474046 0.471330 -0.860652 0.483880 0.478193 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 4.2956 9.4014 9.4022 9.3881 8.8173 0.4817 0.4819 0.5292 0.5367 8.9299 0.5283 8.9359 0.5318 0.5292 0.5312 8.8986 0.5237 8.9126 0.5382 8.9068 0.5370 0.5426 8.8669 0.5260 0.5287 8.8607 0.5161 0.5218 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 0.7044 -0.4014 -0.4022 -0.3881 -0.8173 0.5183 0.5181 0.4708 0.4633 -0.9299 0.4717 -0.9359 0.4682 0.4708 0.4688 -0.8986 0.4763 -0.9126 0.4618 -0.9068 0.4630 0.4574 -0.8669 0.4740 0.4713 -0.8607 0.4839 0.4782 3.6636 1.0048 0.9988 1.0124 1.8134 0.7526 0.7518 0.7629 0.8119 1.6443 0.8014 1.6345 0.8031 0.8000 0.8059 1.6941 0.7988 1.6340 0.7708 1.6410 0.8051 0.7871 1.6907 0.7597 0.7674 1.7380 0.7519 0.7698 3.6636 1.0048 0.9988 1.0124 1.8134 0.7526 0.7518 0.7629 0.8119 1.6443 0.8014 1.6345 0.8031 0.8000 0.8059 1.6941 0.7988 1.6340 0.7708 1.6410 0.8051 0.7871 1.6907 0.7597 0.7674 1.7380 0.7519 0.7698 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9261 0.9161 0.9815 0.7702 0.4950 0.4883 0.2550 0.2596 0.7614 0.6568 0.1557 0.6556 0.6722 0.1431 0.6701 0.6534 0.1300 0.1262 0.1514 0.6213 0.1751 0.7718 0.6932 0.7577 0.1129 0.7605 0.7553 0.7500 0.7202 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 10 15 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011388416 -934.228006450098 -7.13339 5.67701 -1.45638 19.21725 -17.58637 1.63088 0.59200 -1.22991 -0.63792 2.27766 5.78936 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:.6127,-1.6907,.0698;.3512,-.8843,-1.0419;-.4737,-2.5354,.303;1.7672,-2.4237,-.1476;.8005,-.8611,1.3046;1.4439,-.0441,1.2066;-.0827,-.4458,1.6885;-.3816,3.4176,1.4998;-1.7128,1.9294,-1.6044;-1.2436,.2932,2.1621;-1.0265,1.1851,1.8064;2.1612,1.2318,1.0934;1.4018,1.8494,1.0343;-1.9789,-.0431,1.61;2.5636,1.2084,.1954;-.2578,2.5755,1.0502;-.651,2.6864,.1466;-1.3271,2.8045,-1.3736;-.5911,2.9147,-1.9838;-2.3506,.3605,-2.0328;-2.6883,-.0409,-1.2119;-1.5328,-.119,-2.1991;3.2264,.9278,-1.3955;3.7365,.1216,-1.2623;2.442,.6275,-1.867;-3.0177,-.8989,.396;-3.8845,-1.224,.6592;-2.473,-1.6887,.2971; 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 939.7396795944 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 2.006e-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:.6127,-1.6907,.0698;.3512,-.8843,-1.0419;-.4737,-2.5354,.303;1.7672,-2.4237,-.1476;.8005,-.8611,1.3046;1.4439,-.0441,1.2066;-.0827,-.4458,1.6885;-.3816,3.4176,1.4998;-1.7128,1.9294,-1.6044;-1.2436,.2932,2.1621;-1.0265,1.1851,1.8064;2.1612,1.2318,1.0934;1.4018,1.8494,1.0343;-1.9789,-.0431,1.61;2.5636,1.2084,.1954;-.2578,2.5755,1.0502;-.651,2.6864,.1466;-1.3271,2.8045,-1.3736;-.5911,2.9147,-1.9838;-2.3506,.3605,-2.0328;-2.6883,-.0409,-1.2119;-1.5328,-.119,-2.1991;3.2264,.9278,-1.3955;3.7365,.1216,-1.2623;2.442,.6275,-1.867;-3.0177,-.8989,.396;-3.8845,-1.224,.6592;-2.473,-1.6887,.2971; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1974 GEPOL Volume 1275.5999 GEPOL Surface-area 936.6533 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31262654 939.73967959 -1874.05230614 -3167.31887046 1293.26656432 -0.07696774 -1862.83208338 928.51945683 2.00623915 55.999922615537 55.999922615537 111.999845231074 -59.251125539644 -5.082293788273 -64.333419327917 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 -681.7412 -681.6873 -681.5881 -531.0652 -530.8351 -530.6052 -530.3716 -530.3573 -530.2850 -530.2196 -530.1487 -192.2558 -35.7143 -34.4254 -34.3499 -31.3930 -30.8344 -30.6331 -30.4775 -30.2805 -30.1632 -29.9116 -29.7273 -17.6917 -17.0156 -16.6250 -16.3115 -16.1753 -16.1675 -16.0838 -16.0427 -15.9269 -15.8651 -15.3032 -15.0200 -13.5427 -13.2639 -13.1707 -13.0208 -12.8603 -12.7251 -12.4750 -12.3758 -12.1723 -12.1291 -11.9256 -11.6527 -11.5495 -11.3760 -10.5953 -10.3986 -10.2702 -10.2236 -10.1529 -10.0967 -10.0400 2.7989 3.5073 4.0763 4.4623 5.3852 5.7881 6.1008 6.1363 6.5867 6.9907 7.6310 7.7401 8.3349 8.5750 8.6729 9.1321 9.3042 9.8146 9.9292 10.5961 11.4288 12.9976 13.8777 14.9006 22.0462 22.2237 22.4571 22.8762 23.4128 23.8248 23.9260 24.5705 24.5947 25.0849 25.3136 25.4630 25.6537 26.1112 26.7113 26.8914 26.9184 27.5950 27.7958 27.8757 28.1478 29.2319 29.2484 29.6960 30.2525 30.3253 30.5016 30.5911 30.8324 31.1906 31.7098 31.8557 32.0824 32.3358 32.5806 32.6870 33.0562 33.2756 33.5206 33.7793 34.0859 34.4178 34.6888 34.8311 35.4572 35.6083 36.2603 36.6199 36.8949 37.3424 37.8340 37.9864 38.6832 40.0885 40.7643 41.1744 42.1465 44.9270 46.0009 46.1286 47.0938 47.5239 47.5925 47.6698 47.8059 47.9142 48.1058 48.2153 48.2465 48.3438 48.4084 48.4556 48.5100 48.6563 48.7243 48.7451 48.7966 48.9139 48.9567 49.0298 49.1046 49.3045 49.7927 50.7043 51.1330 51.9266 52.4372 52.6293 53.0026 53.2471 54.3239 54.5938 54.9566 55.5416 56.8987 60.5408 64.9352 65.4869 66.6995 67.3114 67.4205 68.8251 69.2004 69.3717 69.7209 70.5913 70.7803 72.4779 72.9094 73.7737 74.2398 74.7942 74.9499 75.9708 76.2151 80.0892 82.6192 87.9904 88.9329 89.0437 270.2682 687.5958 687.8369 689.5236 693.4045 694.2644 695.6340 696.0792 699.0557 890.4605 891.3140 899.3030 -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 0.705152 -0.402251 -0.402243 -0.387997 -0.817112 0.518570 0.517778 0.470611 0.463484 -0.929920 0.471579 -0.935255 0.468366 0.470663 0.469003 -0.898970 0.476325 -0.912819 0.461762 -0.907065 0.463150 0.457329 -0.866785 0.474005 0.471258 -0.860883 0.483835 0.478430 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2948 9.4023 9.4022 9.3880 8.8171 0.4814 0.4822 0.5294 0.5365 8.9299 0.5284 8.9353 0.5316 0.5293 0.5310 8.8990 0.5237 8.9128 0.5382 8.9071 0.5369 0.5427 8.8668 0.5260 0.5287 8.8609 0.5162 0.5216 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7052 -0.4023 -0.4022 -0.3880 -0.8171 0.5186 0.5178 0.4706 0.4635 -0.9299 0.4716 -0.9353 0.4684 0.4707 0.4690 -0.8990 0.4763 -0.9128 0.4618 -0.9071 0.4631 0.4573 -0.8668 0.4740 0.4713 -0.8609 0.4838 0.4784 3.6625 1.0037 0.9991 1.0127 1.8139 0.7520 0.7523 0.7631 0.8118 1.6443 0.8016 1.6357 0.8030 0.8000 0.8057 1.6936 0.7987 1.6341 0.7708 1.6413 0.8050 0.7872 1.6908 0.7597 0.7675 1.7381 0.7519 0.7698 3.6625 1.0037 0.9991 1.0127 1.8139 0.7520 0.7523 0.7631 0.8118 1.6443 0.8016 1.6357 0.8030 0.8000 0.8057 1.6936 0.7987 1.6341 0.7708 1.6413 0.8050 0.7872 1.6908 0.7597 0.7675 1.7381 0.7519 0.7698 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9245 0.9153 0.9818 0.7708 0.4939 0.4890 0.2556 0.2593 0.7616 0.6556 0.1567 0.6553 0.6728 0.1437 0.6703 0.6533 0.1296 0.1257 0.1512 0.6203 0.1761 0.7718 0.6922 0.7575 0.1139 0.7605 0.7555 0.7501 0.7193 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 10 15 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011409442 -934.228031526358 -7.11224 5.65930 -1.45294 19.12133 -17.51484 1.60649 0.62619 -1.25824 -0.63205 2.25640 5.73531 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:.6113,-1.6839,.0667;.3544,-.8719,-1.0426;-.478,-2.5267,.2939;1.764,-2.419,-.1527;.7997,-.8609,1.3055;1.4433,-.0427,1.2084;-.0825,-.4466,1.6915;-.3892,3.414,1.4976;-1.7131,1.9244,-1.6042;-1.2444,.2943,2.1673;-1.0262,1.1856,1.8096;2.1607,1.2294,1.0949;1.4023,1.848,1.0343;-1.9791,-.0416,1.6144;2.5625,1.2051,.1966;-.2598,2.5723,1.049;-.6523,2.6809,.1442;-1.3232,2.7986,-1.3747;-.5832,2.9011,-1.9815;-2.3509,.3593,-2.0291;-2.685,-.0432,-1.2068;-1.532,-.119,-2.1952;3.2258,.9288,-1.3961;3.7353,.1221,-1.2632;2.4453,.63,-1.8751;-3.0137,-.8978,.3958;-3.8859,-1.2157,.6509;-2.4731,-1.6915,.3038; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.3999469368 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 2.009e-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 0.026 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6113,-1.6839,.0667;.3544,-.8719,-1.0426;-.478,-2.5267,.2939;1.764,-2.419,-.1527;.7997,-.8609,1.3055;1.4433,-.0427,1.2084;-.0825,-.4466,1.6915;-.3892,3.414,1.4976;-1.7131,1.9244,-1.6042;-1.2444,.2943,2.1673;-1.0262,1.1856,1.8096;2.1607,1.2294,1.0949;1.4023,1.848,1.0343;-1.9791,-.0416,1.6144;2.5625,1.2051,.1966;-.2598,2.5723,1.049;-.6523,2.6809,.1442;-1.3232,2.7986,-1.3747;-.5832,2.9011,-1.9815;-2.3509,.3593,-2.0291;-2.685,-.0432,-1.2068;-1.532,-.119,-2.1952;3.2258,.9288,-1.3961;3.7353,.1221,-1.2632;2.4453,.63,-1.8751;-3.0137,-.8978,.3958;-3.8859,-1.2157,.6509;-2.4731,-1.6915,.3038; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1974 GEPOL Volume 1275.3268 GEPOL Surface-area 936.0615 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31279734 940.39994694 -1874.71274427 -3168.64386265 1293.93111837 -0.07685260 -1862.83003481 928.51723747 2.00624174 55.999923448147 55.999923448147 111.999846896294 -59.250765774003 -5.082429004655 -64.333194778658 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 -681.7462 -681.6862 -681.5879 -531.0668 -530.8518 -530.6056 -530.3611 -530.3502 -530.2976 -530.2144 -530.1453 -192.2576 -35.7146 -34.4279 -34.3481 -31.3943 -30.8382 -30.6328 -30.4759 -30.2776 -30.1647 -29.9101 -29.7229 -17.6915 -17.0153 -16.6283 -16.3095 -16.1748 -16.1603 -16.0793 -16.0398 -15.9232 -15.8592 -15.3012 -15.0212 -13.5459 -13.2673 -13.1773 -13.0246 -12.8619 -12.7280 -12.4777 -12.3750 -12.1754 -12.1294 -11.9270 -11.6531 -11.5501 -11.3792 -10.5990 -10.3997 -10.2653 -10.2215 -10.1572 -10.0929 -10.0355 2.8011 3.5097 4.0807 4.4635 5.3896 5.7902 6.1042 6.1395 6.5831 6.9942 7.6356 7.7501 8.3323 8.5823 8.6731 9.1377 9.3016 9.8130 9.9408 10.5878 11.4304 12.9891 13.8692 14.8916 22.0340 22.2201 22.4423 22.8750 23.4118 23.8154 23.9223 24.5687 24.6018 25.0870 25.3106 25.4626 25.6472 26.1021 26.7110 26.8925 26.9223 27.6001 27.8010 27.8803 28.1567 29.2517 29.2589 29.6833 30.2559 30.3408 30.5038 30.6021 30.8427 31.1754 31.7066 31.8641 32.1002 32.3498 32.5808 32.6993 33.0523 33.2869 33.5252 33.7837 34.0908 34.4199 34.6937 34.8235 35.4586 35.6153 36.2683 36.6140 36.8875 37.3567 37.8433 37.9874 38.6951 40.1087 40.7648 41.1760 42.1370 44.9161 46.0054 46.1141 47.0995 47.5225 47.5985 47.6717 47.8037 47.9131 48.1053 48.2088 48.2419 48.3437 48.4130 48.4577 48.5093 48.6602 48.7266 48.7444 48.7954 48.9189 48.9593 49.0310 49.1085 49.3051 49.7874 50.6903 51.1255 51.9133 52.4341 52.6331 53.0052 53.2451 54.3152 54.5937 54.9517 55.5415 56.8996 60.5489 64.9386 65.4980 66.6989 67.3350 67.4201 68.8499 69.2032 69.3669 69.7286 70.5908 70.7569 72.4831 72.9187 73.7923 74.2395 74.8142 74.9570 75.9813 76.2532 80.0817 82.6222 87.9767 88.9308 89.0437 270.2662 687.6042 687.8401 689.5307 693.4428 694.2868 695.6716 696.0775 699.0611 890.4543 891.3085 899.2891 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 0.705181 -0.402498 -0.402257 -0.387907 -0.816955 0.518828 0.517488 0.470455 0.463588 -0.929898 0.471381 -0.934821 0.468501 0.470486 0.469235 -0.899132 0.476323 -0.912897 0.461708 -0.907325 0.463312 0.457229 -0.866759 0.474007 0.471207 -0.861297 0.484055 0.478764 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2948 9.4025 9.4023 9.3879 8.8170 0.4812 0.4825 0.5295 0.5364 8.9299 0.5286 8.9348 0.5315 0.5295 0.5308 8.8991 0.5237 8.9129 0.5383 8.9073 0.5367 0.5428 8.8668 0.5260 0.5288 8.8613 0.5159 0.5212 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7052 -0.4025 -0.4023 -0.3879 -0.8170 0.5188 0.5175 0.4705 0.4636 -0.9299 0.4714 -0.9348 0.4685 0.4705 0.4692 -0.8991 0.4763 -0.9129 0.4617 -0.9073 0.4633 0.4572 -0.8668 0.4740 0.4712 -0.8613 0.4841 0.4788 3.6624 1.0035 0.9993 1.0128 1.8141 0.7514 0.7528 0.7632 0.8117 1.6444 0.8018 1.6364 0.8028 0.8001 0.8054 1.6934 0.7987 1.6342 0.7709 1.6414 0.8049 0.7874 1.6908 0.7596 0.7675 1.7380 0.7517 0.7697 3.6624 1.0035 0.9993 1.0128 1.8141 0.7514 0.7528 0.7632 0.8117 1.6444 0.8018 1.6364 0.8028 0.8001 0.8054 1.6934 0.7987 1.6342 0.7709 1.6414 0.8049 0.7874 1.6908 0.7596 0.7675 1.7380 0.7517 0.7697 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9238 0.9148 0.9819 0.7712 0.4929 0.4898 0.2562 0.2591 0.7617 0.6547 0.1576 0.6551 0.6733 0.1441 0.6704 0.6532 0.1294 0.1252 0.1511 0.6195 0.1768 0.7718 0.6912 0.7574 0.1149 0.7605 0.7556 0.7499 0.7187 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 10 15 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011426422 -934.228036558553 -7.10243 5.65287 -1.44955 19.04878 -17.45757 1.59121 0.66107 -1.29131 -0.63024 2.24285 5.70087 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:.6113,-1.6839,.0667;.3544,-.8719,-1.0426;-.478,-2.5267,.2939;1.764,-2.419,-.1527;.7997,-.8609,1.3055;1.4433,-.0427,1.2084;-.0825,-.4466,1.6915;-.3892,3.414,1.4976;-1.7131,1.9244,-1.6042;-1.2444,.2943,2.1673;-1.0262,1.1856,1.8096;2.1607,1.2294,1.0949;1.4023,1.848,1.0343;-1.9791,-.0416,1.6144;2.5625,1.2051,.1966;-.2598,2.5723,1.049;-.6523,2.6809,.1442;-1.3232,2.7986,-1.3747;-.5832,2.9011,-1.9815;-2.3509,.3593,-2.0291;-2.685,-.0432,-1.2068;-1.532,-.119,-2.1952;3.2258,.9288,-1.3961;3.7353,.1221,-1.2632;2.4453,.63,-1.8751;-3.0137,-.8978,.3958;-3.8859,-1.2157,.6509;-2.4731,-1.6915,.3038; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.3999469368 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 2.009e-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:.6113,-1.6839,.0667;.3544,-.8719,-1.0426;-.478,-2.5267,.2939;1.764,-2.419,-.1527;.7997,-.8609,1.3055;1.4433,-.0427,1.2084;-.0825,-.4466,1.6915;-.3892,3.414,1.4976;-1.7131,1.9244,-1.6042;-1.2444,.2943,2.1673;-1.0262,1.1856,1.8096;2.1607,1.2294,1.0949;1.4023,1.848,1.0343;-1.9791,-.0416,1.6144;2.5625,1.2051,.1966;-.2598,2.5723,1.049;-.6523,2.6809,.1442;-1.3232,2.7986,-1.3747;-.5832,2.9011,-1.9815;-2.3509,.3593,-2.0291;-2.685,-.0432,-1.2068;-1.532,-.119,-2.1952;3.2258,.9288,-1.3961;3.7353,.1221,-1.2632;2.4453,.63,-1.8751;-3.0137,-.8978,.3958;-3.8859,-1.2157,.6509;-2.4731,-1.6915,.3038; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1974 GEPOL Volume 1275.3268 GEPOL Surface-area 936.0615 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31280450 940.39994694 -1874.71275143 -3168.64434890 1293.93159747 -0.07685268 -1862.83075729 928.51795280 2.00624097 55.999923446497 55.999923446497 111.999846892994 -59.250781892808 -5.082429610107 -64.333211502915 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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