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:.7455,-1.824,.5994;-.0758,-1.4218,-.4513;.1577,-2.8821,1.2817;2.0028,-2.161,.1278;.9211,-.6917,1.5854;.0462,-.4608,2.0932;1.2885,.1807,1.1785;-1.0153,2.4583,.282;-2.2753,-.6783,-1.5336;1.7947,1.4263,.5188;2.4146,1.9187,1.0693;-1.2387,-.1537,2.7459;-1.7125,-.9893,2.8353;1.0281,2.0407,.324;-1.7302,.3532,2.0527;-.2612,2.9128,-.1423;-.3189,2.6242,-1.0736;-2.5613,.2327,-1.639;-1.8017,.6782,-2.0644;-2.3498,1.3177,.8154;-3.1877,1.7405,1.0299;-2.4839,.8758,-.06;2.0938,.5639,-2.1803;2.0075,-.3914,-2.0983;2.163,.8716,-1.2596;-.3796,1.6049,-2.6237;-.3895,2.0521,-3.4759;.5074,1.1828,-2.5465; 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 946.5867685429 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 2.121e-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 0.023 sec Total time needed 0.038 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7455,-1.824,.5994;-.0758,-1.4218,-.4513;.1577,-2.8821,1.2817;2.0028,-2.161,.1278;.9211,-.6917,1.5854;.0462,-.4608,2.0932;1.2885,.1807,1.1785;-1.0153,2.4583,.282;-2.2753,-.6783,-1.5336;1.7947,1.4263,.5188;2.4146,1.9187,1.0693;-1.2387,-.1537,2.7459;-1.7125,-.9893,2.8353;1.0281,2.0407,.324;-1.7302,.3532,2.0527;-.2612,2.9128,-.1423;-.3189,2.6242,-1.0736;-2.5613,.2327,-1.639;-1.8017,.6782,-2.0644;-2.3498,1.3177,.8154;-3.1877,1.7405,1.0299;-2.4839,.8758,-.06;2.0938,.5639,-2.1803;2.0075,-.3914,-2.0983;2.163,.8716,-1.2596;-.3796,1.6049,-2.6237;-.3895,2.0521,-3.4759;.5074,1.1828,-2.5465; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1270.6831 GEPOL Surface-area 938.1107 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31822095 946.58676854 -1880.90498950 -3181.29366820 1300.38867870 -0.07119679 -1862.83185977 928.51363882 2.00625148 56.000088819038 56.000088819038 112.000177638075 -59.252700115485 -5.084988574262 -64.337688689747 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5854 -681.5792 -681.5678 -531.1776 -530.7136 -530.5961 -530.5063 -530.3774 -530.3158 -530.2022 -530.0624 -192.1968 -35.6468 -34.3518 -34.2935 -31.4911 -30.7133 -30.6886 -30.3874 -30.2865 -30.0728 -29.9911 -29.7091 -17.5992 -17.3635 -16.5235 -16.4052 -16.2678 -16.2051 -16.0686 -15.9384 -15.9161 -15.7455 -15.2644 -14.9961 -13.7017 -13.4423 -12.9993 -12.9290 -12.7559 -12.6378 -12.5528 -12.2534 -12.1492 -12.0967 -11.8722 -11.5409 -11.4809 -11.2855 -10.5623 -10.4164 -10.3029 -10.2778 -10.1770 -10.1007 -10.0227 2.7940 3.7817 4.1547 4.6874 4.8928 5.0902 6.4183 6.6513 7.0142 7.5718 7.6417 8.0135 8.2786 8.5013 8.9080 9.0729 9.4838 9.7664 10.2283 10.3813 11.2833 12.9512 13.8168 15.0780 22.1121 22.5913 22.7423 22.9591 23.0741 23.5114 24.0118 24.1847 24.8122 24.9099 24.9677 25.5053 25.5241 26.0582 26.3852 26.9291 27.2624 27.6557 28.1407 28.2880 28.7676 29.2387 29.7647 29.9045 30.4150 30.4634 30.6425 31.3352 31.6165 31.8320 32.0769 32.1252 32.5419 32.6158 32.6515 32.9440 33.1931 33.3265 33.4909 33.6173 34.0475 34.4105 34.6337 35.1590 35.3094 35.4585 35.7871 36.5328 36.7035 37.0593 37.4765 37.7048 38.0525 38.7967 39.4022 41.0794 41.6808 45.3507 45.9844 46.0386 46.4670 47.3775 47.6417 47.8054 47.9306 48.0136 48.1219 48.2116 48.2409 48.2792 48.4002 48.4318 48.4334 48.6056 48.6637 48.7988 48.8979 48.9455 48.9956 49.0767 49.1456 49.3949 50.0784 51.0023 51.8381 52.2107 52.5398 52.7373 53.2648 53.7225 54.0090 54.4559 54.9429 55.3663 57.1104 60.0808 66.9335 67.1117 67.3932 68.2554 68.6185 68.8476 69.1999 69.6153 69.7702 69.9152 70.1589 73.0829 73.9174 74.3161 74.4987 74.5348 75.1314 75.5875 76.6814 79.9177 82.4606 88.0105 88.9128 88.9297 270.1855 686.6434 689.5668 692.4230 692.9735 694.4222 696.0185 696.4381 698.4606 890.6323 891.3558 899.4026 -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 0.697202 -0.401227 -0.397135 -0.393647 -0.818948 0.526298 0.529448 0.459596 0.460014 -0.899853 0.482864 -0.902259 0.476098 0.482973 0.483094 -0.933165 0.457201 -0.908819 0.466578 -0.894643 0.474626 0.475075 -0.900383 0.467288 0.466603 -0.895750 0.471197 0.469678 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 4.3028 9.4012 9.3971 9.3936 8.8189 0.4737 0.4706 0.5404 0.5400 8.8999 0.5171 8.9023 0.5239 0.5170 0.5169 8.9332 0.5428 8.9088 0.5334 8.8946 0.5254 0.5249 8.9004 0.5327 0.5334 8.8957 0.5288 0.5303 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 0.6972 -0.4012 -0.3971 -0.3936 -0.8189 0.5263 0.5294 0.4596 0.4600 -0.8999 0.4829 -0.9023 0.4761 0.4830 0.4831 -0.9332 0.4572 -0.9088 0.4666 -0.8946 0.4746 0.4751 -0.9004 0.4673 0.4666 -0.8957 0.4712 0.4697 3.6782 1.0016 1.0006 1.0047 1.8201 0.7429 0.7396 0.8104 0.7791 1.7063 0.7530 1.6731 0.7601 0.7930 0.7893 1.6225 0.8120 1.6419 0.8047 1.7018 0.7595 0.8000 1.6527 0.7717 0.7986 1.6907 0.7630 0.8043 3.6782 1.0016 1.0006 1.0047 1.8201 0.7429 0.7396 0.8104 0.7791 1.7063 0.7530 1.6731 0.7601 0.7930 0.7893 1.6225 0.8120 1.6419 0.8047 1.7018 0.7595 0.8000 1.6527 0.7717 0.7986 1.6907 0.7630 0.8043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9426 0.9644 0.9644 0.7449 0.5036 0.5164 0.2346 0.2174 0.6860 0.1252 0.7654 0.7495 0.5877 0.1034 0.7564 0.6330 0.2010 0.1533 0.6894 0.1223 0.6736 0.1714 0.1290 0.7580 0.6246 0.7603 0.6944 0.1596 0.7613 0.6415 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011763856 -934.232497949061 -8.21912 6.67268 -1.54644 21.72624 -19.14548 2.58076 -4.76693 4.52582 -0.24111 3.01827 7.67183 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:.7451,-1.8247,.5984;-.081,-1.4219,-.448;.1635,-2.8859,1.2787;2.0007,-2.1593,.1181;.9195,-.694,1.5851;.0447,-.4659,2.0952;1.287,.178,1.1786;-1.016,2.4605,.2814;-2.2663,-.6796,-1.5307;1.7915,1.4253,.5192;2.414,1.9193,1.0648;-1.239,-.1492,2.7475;-1.7129,-.9842,2.8359;1.0233,2.0389,.3263;-1.7301,.3594,2.0554;-.2621,2.9145,-.1432;-.3211,2.6256,-1.0742;-2.5584,.2309,-1.6365;-1.8014,.6812,-2.0639;-2.3487,1.3178,.8151;-3.1885,1.7388,1.0263;-2.4798,.8735,-.0599;2.0948,.5654,-2.1797;2.0062,-.3899,-2.1024;2.1596,.8706,-1.2579;-.378,1.6058,-2.6223;-.3839,2.0498,-3.4758;.5066,1.1798,-2.5412; 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 946.7723363353 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 2.118e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.032 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:.7451,-1.8247,.5984;-.081,-1.4219,-.448;.1635,-2.8859,1.2787;2.0007,-2.1593,.1181;.9195,-.694,1.5851;.0447,-.4659,2.0952;1.287,.178,1.1786;-1.016,2.4605,.2814;-2.2663,-.6796,-1.5307;1.7915,1.4253,.5192;2.414,1.9193,1.0648;-1.239,-.1492,2.7475;-1.7129,-.9842,2.8359;1.0233,2.0389,.3263;-1.7301,.3594,2.0554;-.2621,2.9145,-.1432;-.3211,2.6256,-1.0742;-2.5584,.2309,-1.6365;-1.8014,.6812,-2.0639;-2.3487,1.3178,.8151;-3.1885,1.7388,1.0263;-2.4798,.8735,-.0599;2.0948,.5654,-2.1797;2.0062,-.3899,-2.1024;2.1596,.8706,-1.2579;-.378,1.6058,-2.6223;-.3839,2.0498,-3.4758;.5066,1.1798,-2.5412; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1270.5023 GEPOL Surface-area 937.5521 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31836928 946.77233634 -1881.09070562 -3181.65120536 1300.56049974 -0.07115321 -1862.83299089 928.51462161 2.00625057 56.000085204785 56.000085204785 112.000170409571 -59.252774164708 -5.085077771589 -64.337851936297 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 -681.5832 -681.5806 -681.5672 -531.1829 -530.7101 -530.5952 -530.4993 -530.3744 -530.3167 -530.2162 -530.0616 -192.1932 -35.6498 -34.3483 -34.2963 -31.4952 -30.7143 -30.6877 -30.3883 -30.2856 -30.0731 -29.9855 -29.7082 -17.6020 -17.3721 -16.5228 -16.4099 -16.2621 -16.2085 -16.0635 -15.9394 -15.9204 -15.7460 -15.2675 -14.9966 -13.7017 -13.4444 -13.0025 -12.9294 -12.7561 -12.6387 -12.5534 -12.2518 -12.1484 -12.0982 -11.8706 -11.5410 -11.4788 -11.2844 -10.5621 -10.4189 -10.2997 -10.2783 -10.1762 -10.1001 -10.0230 2.7941 3.7843 4.1548 4.6900 4.8947 5.0880 6.4225 6.6489 7.0167 7.5810 7.6439 8.0136 8.2828 8.5050 8.9120 9.0804 9.4832 9.7650 10.2202 10.3967 11.2960 12.9376 13.8277 15.0849 22.0960 22.5942 22.7352 22.9548 23.0762 23.5106 24.0044 24.1805 24.8088 24.9164 24.9651 25.5095 25.5263 26.0509 26.3818 26.9255 27.2571 27.6453 28.1515 28.2886 28.7776 29.2279 29.7662 29.9004 30.4130 30.4673 30.6451 31.3397 31.6155 31.8266 32.0777 32.1247 32.5319 32.6106 32.6448 32.9505 33.1967 33.3199 33.4943 33.6239 34.0513 34.4087 34.6428 35.1690 35.3149 35.4551 35.7924 36.5373 36.7078 37.0669 37.4932 37.7224 38.0776 38.8211 39.4112 41.0775 41.6902 45.3572 46.0261 46.0669 46.4782 47.3792 47.6505 47.7994 47.9293 48.0112 48.1239 48.2110 48.2400 48.2795 48.3986 48.4289 48.4318 48.6039 48.6633 48.7995 48.8900 48.9342 49.0132 49.0841 49.1642 49.3939 50.0678 50.9966 51.8343 52.2184 52.5327 52.7211 53.2679 53.7089 54.0039 54.4460 54.9413 55.3719 57.1331 60.1237 66.9502 67.1151 67.4064 68.2543 68.5789 68.8571 69.2011 69.6157 69.7740 69.9125 70.1650 73.0929 73.8903 74.3306 74.5283 74.5454 75.1265 75.6187 76.6727 79.9214 82.4752 88.0079 88.9175 88.9504 270.2034 686.6429 689.5705 692.4372 692.9828 694.4358 696.0388 696.4454 698.4480 890.6321 891.3717 899.4032 -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 0.696352 -0.401127 -0.396100 -0.394414 -0.818543 0.526502 0.529690 0.459617 0.460041 -0.899896 0.482816 -0.902297 0.476080 0.482951 0.483087 -0.933185 0.457273 -0.908815 0.466634 -0.894750 0.474548 0.475034 -0.900508 0.467260 0.466680 -0.895762 0.471243 0.469587 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 4.3036 9.4011 9.3961 9.3944 8.8185 0.4735 0.4703 0.5404 0.5400 8.8999 0.5172 8.9023 0.5239 0.5170 0.5169 8.9332 0.5427 8.9088 0.5334 8.8947 0.5255 0.5250 8.9005 0.5327 0.5333 8.8958 0.5288 0.5304 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 0.6964 -0.4011 -0.3961 -0.3944 -0.8185 0.5265 0.5297 0.4596 0.4600 -0.8999 0.4828 -0.9023 0.4761 0.4830 0.4831 -0.9332 0.4573 -0.9088 0.4666 -0.8947 0.4745 0.4750 -0.9005 0.4673 0.4667 -0.8958 0.4712 0.4696 3.6792 1.0015 1.0019 1.0037 1.8207 0.7428 0.7394 0.8104 0.7793 1.7062 0.7530 1.6732 0.7600 0.7930 0.7894 1.6226 0.8120 1.6422 0.8046 1.7017 0.7595 0.8001 1.6526 0.7717 0.7986 1.6907 0.7630 0.8045 3.6792 1.0015 1.0019 1.0037 1.8207 0.7428 0.7394 0.8104 0.7793 1.7062 0.7530 1.6732 0.7600 0.7930 0.7894 1.6226 0.8120 1.6422 0.8046 1.7017 0.7595 0.8001 1.6526 0.7717 0.7986 1.6907 0.7630 0.8045 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9424 0.9659 0.9632 0.7459 0.5031 0.5165 0.2350 0.2171 0.6860 0.1252 0.7651 0.7495 0.5876 0.1038 0.7565 0.6328 0.2012 0.1536 0.6893 0.1224 0.6734 0.1720 0.1290 0.7581 0.6240 0.7603 0.6940 0.1600 0.7613 0.6412 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011770660 -934.232550361013 -8.21526 6.66769 -1.54757 21.72735 -19.15358 2.57377 -4.74727 4.50972 -0.23755 3.01258 7.65738 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:.7441,-1.8255,.598;-.0849,-1.423,-.4462;.1686,-2.8891,1.2772;2.0005,-2.1559,.1136;.9165,-.6956,1.5845;.0414,-.4662,2.0941;1.2862,.1748,1.178;-1.0174,2.4615,.2809;-2.2602,-.6805,-1.5257;1.7887,1.4236,.5183;2.4133,1.9184,1.0604;-1.2403,-.1467,2.7486;-1.7141,-.9813,2.8376;1.0218,2.0385,.3235;-1.73,.3612,2.0549;-.2635,2.9158,-.1431;-.322,2.6267,-1.0741;-2.5535,.2299,-1.6341;-1.7955,.68,-2.061;-2.3482,1.3175,.8152;-3.1885,1.7384,1.0249;-2.4783,.8741,-.0608;2.0938,.5652,-2.1789;2.0046,-.3902,-2.1044;2.1578,.8696,-1.2566;-.3769,1.6063,-2.6207;-.3833,2.0503,-3.4742;.5088,1.1828,-2.5394; 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 947.0496326434 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 2.114e-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 0.011 sec Total time needed 0.023 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:.7441,-1.8255,.598;-.0849,-1.423,-.4462;.1686,-2.8891,1.2772;2.0005,-2.1559,.1136;.9165,-.6956,1.5845;.0414,-.4662,2.0941;1.2862,.1748,1.178;-1.0174,2.4615,.2809;-2.2602,-.6805,-1.5257;1.7887,1.4236,.5183;2.4133,1.9184,1.0604;-1.2403,-.1467,2.7486;-1.7141,-.9813,2.8376;1.0218,2.0385,.3235;-1.73,.3612,2.0549;-.2635,2.9158,-.1431;-.322,2.6267,-1.0741;-2.5535,.2299,-1.6341;-1.7955,.68,-2.061;-2.3482,1.3175,.8152;-3.1885,1.7384,1.0249;-2.4783,.8741,-.0608;2.0938,.5652,-2.1789;2.0046,-.3902,-2.1044;2.1578,.8696,-1.2566;-.3769,1.6063,-2.6207;-.3833,2.0503,-3.4742;.5088,1.1828,-2.5394; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1270.0686 GEPOL Surface-area 936.8081 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31846207 947.04963264 -1881.36809471 -3182.19920684 1300.83111213 -0.07112085 -1862.83577047 928.51730840 2.00624776 56.000082535715 56.000082535715 112.000165071431 -59.253167911843 -5.085225645194 -64.338393557037 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 -681.5796 -681.5772 -681.5702 -531.1902 -530.7084 -530.5915 -530.4969 -530.3759 -530.3177 -530.2154 -530.0609 -192.1909 -35.6502 -34.3459 -34.2978 -31.5011 -30.7152 -30.6883 -30.3896 -30.2854 -30.0732 -29.9822 -29.7070 -17.6068 -17.3792 -16.5235 -16.4132 -16.2581 -16.2103 -16.0617 -15.9420 -15.9225 -15.7454 -15.2692 -14.9963 -13.7021 -13.4463 -13.0046 -12.9292 -12.7558 -12.6399 -12.5532 -12.2503 -12.1474 -12.1007 -11.8695 -11.5408 -11.4782 -11.2835 -10.5615 -10.4205 -10.2978 -10.2791 -10.1776 -10.0979 -10.0230 2.7962 3.7870 4.1577 4.6921 4.8961 5.0890 6.4253 6.6499 7.0183 7.5883 7.6475 8.0182 8.2871 8.5100 8.9168 9.0908 9.4857 9.7774 10.2207 10.4010 11.3097 12.9302 13.8360 15.0844 22.0902 22.5892 22.7348 22.9530 23.0761 23.5130 24.0007 24.1753 24.8054 24.9167 24.9613 25.5107 25.5271 26.0464 26.3770 26.9267 27.2527 27.6358 28.1494 28.2912 28.7830 29.2363 29.7706 29.9033 30.4232 30.4723 30.6545 31.3525 31.6261 31.8280 32.0789 32.1254 32.5302 32.6128 32.6426 32.9529 33.1935 33.3190 33.5010 33.6341 34.0494 34.4024 34.6461 35.1811 35.3265 35.4570 35.7982 36.5402 36.7141 37.0647 37.4978 37.7346 38.0972 38.8396 39.4203 41.0807 41.7012 45.3716 46.0397 46.0722 46.4884 47.3840 47.6527 47.7981 47.9294 48.0159 48.1265 48.2108 48.2423 48.2799 48.3993 48.4280 48.4324 48.6083 48.6606 48.8008 48.8773 48.9341 49.0143 49.0858 49.1654 49.3937 50.0640 50.9960 51.8350 52.2285 52.5327 52.7091 53.2727 53.6949 53.9989 54.4397 54.9357 55.3673 57.1451 60.1540 66.9680 67.1060 67.4304 68.2713 68.5839 68.8705 69.2223 69.6258 69.7906 69.9198 70.1709 73.1121 73.8975 74.3484 74.5571 74.5688 75.1418 75.6300 76.6802 79.9357 82.4916 88.0154 88.9106 88.9602 270.2184 686.6470 689.5854 692.4504 693.0049 694.4594 696.0627 696.4574 698.4446 890.6255 891.3831 899.4096 -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 0.695938 -0.401141 -0.395304 -0.395144 -0.818130 0.526590 0.529787 0.459595 0.460008 -0.899970 0.482784 -0.902348 0.476056 0.482925 0.483133 -0.933179 0.457306 -0.908882 0.466713 -0.894897 0.474518 0.475063 -0.900581 0.467259 0.466782 -0.895789 0.471249 0.469658 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 4.3041 9.4011 9.3953 9.3951 8.8181 0.4734 0.4702 0.5404 0.5400 8.9000 0.5172 8.9023 0.5239 0.5171 0.5169 8.9332 0.5427 8.9089 0.5333 8.8949 0.5255 0.5249 8.9006 0.5327 0.5332 8.8958 0.5288 0.5303 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 0.6959 -0.4011 -0.3953 -0.3951 -0.8181 0.5266 0.5298 0.4596 0.4600 -0.9000 0.4828 -0.9023 0.4761 0.4829 0.4831 -0.9332 0.4573 -0.9089 0.4667 -0.8949 0.4745 0.4751 -0.9006 0.4673 0.4668 -0.8958 0.4712 0.4697 3.6798 1.0015 1.0029 1.0027 1.8211 0.7427 0.7393 0.8104 0.7794 1.7062 0.7531 1.6732 0.7600 0.7930 0.7893 1.6227 0.8120 1.6424 0.8045 1.7016 0.7596 0.8001 1.6526 0.7717 0.7986 1.6908 0.7630 0.8045 3.6798 1.0015 1.0029 1.0027 1.8211 0.7427 0.7393 0.8104 0.7794 1.7062 0.7531 1.6732 0.7600 0.7930 0.7893 1.6227 0.8120 1.6424 0.8045 1.7016 0.7596 0.8001 1.6526 0.7717 0.7986 1.6908 0.7630 0.8045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9422 0.9671 0.9621 0.7466 0.5026 0.5168 0.2353 0.2168 0.6860 0.1252 0.7649 0.7496 0.5875 0.1041 0.7565 0.6325 0.2013 0.1538 0.6892 0.1225 0.6729 0.1725 0.1293 0.7581 0.6235 0.7602 0.6936 0.1604 0.7613 0.6408 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011779222 -934.232531913487 -8.21059 6.66587 -1.54472 21.73236 -19.15784 2.57453 -4.74243 4.50049 -0.24194 3.01212 7.65621 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:.7439,-1.826,.5975;-.0861,-1.4248,-.4468;.1719,-2.8906,1.2763;2.0021,-2.1528,.1134;.9139,-.6965,1.5837;.0384,-.4649,2.0921;1.2849,.1724,1.1766;-1.0185,2.464,.2813;-2.2486,-.6804,-1.5229;1.7865,1.4214,.5143;2.412,1.9162,1.0553;-1.2415,-.1463,2.7486;-1.7173,-.9801,2.8361;1.0181,2.0357,.323;-1.7314,.3655,2.0573;-.2641,2.9175,-.1428;-.3235,2.6289,-1.074;-2.5466,.2287,-1.6288;-1.7922,.6826,-2.0584;-2.3472,1.3185,.816;-3.1893,1.7375,1.0227;-2.4749,.8717,-.0592;2.0908,.5644,-2.1794;2.0031,-.3911,-2.1059;2.1551,.8691,-1.257;-.3766,1.609,-2.6186;-.3802,2.0512,-3.4731;.5066,1.1797,-2.5368; 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 947.4042646211 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 2.112e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7439,-1.826,.5975;-.0861,-1.4248,-.4468;.1719,-2.8906,1.2763;2.0021,-2.1528,.1134;.9139,-.6965,1.5837;.0384,-.4649,2.0921;1.2849,.1724,1.1766;-1.0185,2.464,.2813;-2.2486,-.6804,-1.5229;1.7865,1.4214,.5143;2.412,1.9162,1.0553;-1.2415,-.1463,2.7486;-1.7173,-.9801,2.8361;1.0181,2.0357,.323;-1.7314,.3655,2.0573;-.2641,2.9175,-.1428;-.3235,2.6289,-1.074;-2.5466,.2287,-1.6288;-1.7922,.6826,-2.0584;-2.3472,1.3185,.816;-3.1893,1.7375,1.0227;-2.4749,.8717,-.0592;2.0908,.5644,-2.1794;2.0031,-.3911,-2.1059;2.1551,.8691,-1.257;-.3766,1.609,-2.6186;-.3802,2.0512,-3.4731;.5066,1.1797,-2.5368; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1269.6293 GEPOL Surface-area 935.9038 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31861533 947.40426462 -1881.72287995 -3182.90405468 1301.18117472 -0.07104413 -1862.83776157 928.51914624 2.00624593 56.000075981077 56.000075981077 112.000151962154 -59.253411000860 -5.085403780975 -64.338814781835 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 -681.5845 -681.5756 -681.5707 -531.1846 -530.7083 -530.5930 -530.4936 -530.3722 -530.3118 -530.2292 -530.0565 -192.1890 -35.6502 -34.3455 -34.2998 -31.5032 -30.7154 -30.6890 -30.3878 -30.2866 -30.0696 -29.9826 -29.7034 -17.6095 -17.3814 -16.5227 -16.4132 -16.2554 -16.2083 -16.0674 -15.9437 -15.9225 -15.7442 -15.2706 -14.9955 -13.7032 -13.4515 -13.0066 -12.9308 -12.7543 -12.6419 -12.5528 -12.2520 -12.1459 -12.1021 -11.8681 -11.5382 -11.4796 -11.2836 -10.5607 -10.4202 -10.2948 -10.2789 -10.1737 -10.1010 -10.0207 2.7991 3.7907 4.1617 4.6933 4.8983 5.0930 6.4291 6.6521 7.0198 7.5980 7.6524 8.0233 8.2937 8.5150 8.9225 9.0984 9.4876 9.7837 10.2196 10.4037 11.3221 12.9283 13.8417 15.0793 22.0942 22.5795 22.7299 22.9430 23.0782 23.5126 23.9907 24.1701 24.8022 24.9147 24.9557 25.5136 25.5277 26.0336 26.3787 26.9203 27.2484 27.6334 28.1601 28.2938 28.7932 29.2366 29.7798 29.9094 30.4194 30.4815 30.6651 31.3595 31.6344 31.8273 32.0844 32.1303 32.5308 32.6089 32.6445 32.9645 33.2004 33.3149 33.5075 33.6328 34.0606 34.3988 34.6560 35.1900 35.3386 35.4620 35.8072 36.5426 36.7118 37.0647 37.5036 37.7393 38.1185 38.8633 39.4229 41.0850 41.7089 45.3868 46.0287 46.0703 46.4958 47.3881 47.6541 47.8006 47.9297 48.0183 48.1269 48.2113 48.2427 48.2793 48.4017 48.4266 48.4297 48.6174 48.6631 48.8020 48.8728 48.9367 49.0125 49.0843 49.1637 49.3976 50.0597 50.9942 51.8375 52.2428 52.5320 52.7025 53.2710 53.6910 53.9996 54.4329 54.9283 55.3579 57.1457 60.1746 66.9966 67.0947 67.4602 68.2795 68.5821 68.8718 69.2262 69.6305 69.7943 69.9212 70.1680 73.1225 73.9062 74.3565 74.5745 74.6006 75.1589 75.6714 76.6868 79.9414 82.5080 88.0255 88.8956 88.9675 270.2304 686.6530 689.5942 692.4682 693.0165 694.4774 696.0798 696.4777 698.4516 890.6100 891.3933 899.4119 -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 0.695637 -0.401262 -0.394438 -0.395969 -0.817608 0.526615 0.529849 0.459581 0.460026 -0.899992 0.482767 -0.902399 0.476108 0.482861 0.483206 -0.933258 0.457355 -0.909009 0.466800 -0.895116 0.474458 0.475188 -0.900751 0.467257 0.466892 -0.895789 0.471292 0.469701 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 4.3044 9.4013 9.3944 9.3960 8.8176 0.4734 0.4702 0.5404 0.5400 8.9000 0.5172 8.9024 0.5239 0.5171 0.5168 8.9333 0.5426 8.9090 0.5332 8.8951 0.5255 0.5248 8.9008 0.5327 0.5331 8.8958 0.5287 0.5303 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 0.6956 -0.4013 -0.3944 -0.3960 -0.8176 0.5266 0.5298 0.4596 0.4600 -0.9000 0.4828 -0.9024 0.4761 0.4829 0.4832 -0.9333 0.4574 -0.9090 0.4668 -0.8951 0.4745 0.4752 -0.9008 0.4673 0.4669 -0.8958 0.4713 0.4697 3.6801 1.0014 1.0041 1.0015 1.8217 0.7427 0.7393 0.8105 0.7796 1.7063 0.7531 1.6732 0.7599 0.7931 0.7893 1.6227 0.8119 1.6424 0.8044 1.7014 0.7596 0.7999 1.6525 0.7718 0.7986 1.6910 0.7629 0.8044 3.6801 1.0014 1.0041 1.0015 1.8217 0.7427 0.7393 0.8105 0.7796 1.7063 0.7531 1.6732 0.7599 0.7931 0.7893 1.6227 0.8119 1.6424 0.8044 1.7014 0.7596 0.7999 1.6525 0.7718 0.7986 1.6910 0.7629 0.8044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9417 0.9684 0.9608 0.7474 0.5021 0.5172 0.2357 0.2164 0.6859 0.1253 0.7646 0.7496 0.5873 0.1046 0.7565 0.6321 0.2015 0.1541 0.6890 0.1227 0.6725 0.1731 0.1297 0.7582 0.6227 0.7602 0.6930 0.1608 0.7612 0.6404 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011790973 -934.232545401194 -8.21835 6.66727 -1.55108 21.73309 -19.16263 2.57047 -4.74174 4.49523 -0.24650 3.01229 7.65664 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:.7439,-1.826,.5975;-.0861,-1.4248,-.4468;.1719,-2.8906,1.2763;2.0021,-2.1528,.1134;.9139,-.6965,1.5837;.0384,-.4649,2.0921;1.2849,.1724,1.1766;-1.0185,2.464,.2813;-2.2486,-.6804,-1.5229;1.7865,1.4214,.5143;2.412,1.9162,1.0553;-1.2415,-.1463,2.7486;-1.7173,-.9801,2.8361;1.0181,2.0357,.323;-1.7314,.3655,2.0573;-.2641,2.9175,-.1428;-.3235,2.6289,-1.074;-2.5466,.2287,-1.6288;-1.7922,.6826,-2.0584;-2.3472,1.3185,.816;-3.1893,1.7375,1.0227;-2.4749,.8717,-.0592;2.0908,.5644,-2.1794;2.0031,-.3911,-2.1059;2.1551,.8691,-1.257;-.3766,1.609,-2.6186;-.3802,2.0512,-3.4731;.5066,1.1797,-2.5368; 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 947.4042646211 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 2.112e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7439,-1.826,.5975;-.0861,-1.4248,-.4468;.1719,-2.8906,1.2763;2.0021,-2.1528,.1134;.9139,-.6965,1.5837;.0384,-.4649,2.0921;1.2849,.1724,1.1766;-1.0185,2.464,.2813;-2.2486,-.6804,-1.5229;1.7865,1.4214,.5143;2.412,1.9162,1.0553;-1.2415,-.1463,2.7486;-1.7173,-.9801,2.8361;1.0181,2.0357,.323;-1.7314,.3655,2.0573;-.2641,2.9175,-.1428;-.3235,2.6289,-1.074;-2.5466,.2287,-1.6288;-1.7922,.6826,-2.0584;-2.3472,1.3185,.816;-3.1893,1.7375,1.0227;-2.4749,.8717,-.0592;2.0908,.5644,-2.1794;2.0031,-.3911,-2.1059;2.1551,.8691,-1.257;-.3766,1.609,-2.6186;-.3802,2.0512,-3.4731;.5066,1.1797,-2.5368; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1269.6293 GEPOL Surface-area 935.9038 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31863633 947.40426462 -1881.72290095 -3182.90334044 1301.18043948 -0.07105537 -1862.83691217 928.51827584 2.00624690 56.000075988590 56.000075988590 112.000151977180 -59.253367174211 -5.085406125462 -64.338773299673 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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68.8711 69.2256 69.6300 69.7941 69.9213 70.1682 73.1220 73.9081 74.3557 74.5740 74.5997 75.1591 75.6713 76.6867 79.9414 82.5083 88.0261 88.8959 88.9677 270.2311 686.6530 689.5939 692.4667 693.0206 694.4759 696.0801 696.4761 698.4517 890.6119 891.3930 899.4131 -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 0.695579 -0.401304 -0.394230 -0.396189 -0.817490 0.526596 0.529886 0.459604 0.459981 -0.899998 0.482768 -0.902454 0.476123 0.482805 0.483292 -0.933303 0.457419 -0.909054 0.466879 -0.895254 0.474428 0.475328 -0.900873 0.467282 0.466990 -0.895897 0.471309 0.469777 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 4.3044 9.4013 9.3942 9.3962 8.8175 0.4734 0.4701 0.5404 0.5400 8.9000 0.5172 8.9025 0.5239 0.5172 0.5167 8.9333 0.5426 8.9091 0.5331 8.8953 0.5256 0.5247 8.9009 0.5327 0.5330 8.8959 0.5287 0.5302 5.0000 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