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:.7456,-1.5912,.0038;2.1088,-1.6794,-.2726;.1213,-.8032,-.9617;.1663,-2.8512,.0443;.5989,-.9769,1.3665;.9536,.0022,1.4436;-.372,-.9825,1.7468;.3864,1.6753,-2.5527;-2.5136,-.8531,-2.0495;-1.7317,-.9229,2.2747;-2.1508,-1.766,2.0651;1.3847,1.3974,1.5148;.6133,1.8781,1.1362;-2.1931,-.252,1.694;2.0677,1.4656,.8166;.7318,2.4413,-2.0829;1.5702,2.1267,-1.6973;-3.0968,-1.1403,-1.3382;-2.5892,-1.8224,-.8856;-.7189,2.5224,.1879;-.2529,2.5328,-.6838;-.9148,3.4431,.3906;2.9875,1.4104,-.7474;3.8907,1.7436,-.7802;3.0572,.4653,-.9231;-2.8643,.802,.639;-2.1337,1.4062,.4024;-2.9659,.1989,-.1241; 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 941.7326181023 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 2.042e-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 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7456,-1.5912,.0038;2.1088,-1.6794,-.2726;.1213,-.8032,-.9617;.1663,-2.8512,.0443;.5989,-.9769,1.3665;.9536,.0022,1.4436;-.372,-.9825,1.7468;.3864,1.6753,-2.5527;-2.5136,-.8531,-2.0495;-1.7317,-.9229,2.2747;-2.1508,-1.766,2.0651;1.3847,1.3974,1.5148;.6133,1.8781,1.1362;-2.1931,-.252,1.694;2.0677,1.4656,.8166;.7318,2.4413,-2.0829;1.5702,2.1267,-1.6973;-3.0968,-1.1403,-1.3382;-2.5892,-1.8224,-.8856;-.7189,2.5224,.1879;-.2529,2.5328,-.6838;-.9148,3.4431,.3906;2.9875,1.4104,-.7474;3.8907,1.7436,-.7802;3.0572,.4653,-.9231;-2.8643,.802,.639;-2.1337,1.4062,.4024;-2.9659,.1989,-.1241; 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 1998 GEPOL Volume 1280.7093 GEPOL Surface-area 963.8047 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31115887 941.73261810 -1876.04377697 -3171.49293145 1295.44915448 -0.08120804 -1862.83088341 928.51972454 2.00623728 56.000212735467 56.000212735467 112.000425470934 -59.252019016739 -5.081461348961 -64.333480365700 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 -681.5974 -681.5585 -681.5383 -531.0206 -530.8605 -530.5007 -530.4839 -530.4436 -530.3585 -530.3048 -529.9254 -192.1537 -35.6144 -34.3219 -34.2579 -31.3574 -30.8503 -30.5549 -30.5070 -30.3903 -30.1708 -29.9022 -29.6510 -17.5776 -17.1571 -16.5185 -16.2483 -16.1997 -16.1070 -16.0736 -16.0309 -15.9009 -15.8753 -15.2278 -14.9537 -13.5707 -13.3928 -12.9447 -12.8821 -12.7966 -12.6465 -12.5052 -12.3930 -12.1490 -12.0836 -11.8796 -11.6471 -11.4605 -11.2827 -10.6145 -10.3916 -10.2907 -10.2633 -10.2032 -10.1379 -9.8660 2.6760 3.2508 4.1519 4.4768 5.1618 5.7570 6.0308 6.2448 6.6568 7.1389 7.5885 7.7007 8.1896 8.6429 8.7255 9.0825 9.3438 9.7408 10.2479 10.5308 11.4802 13.0446 14.0756 15.0606 21.4510 22.3408 22.8269 22.9509 23.3681 23.4895 24.2693 24.4460 24.4979 25.0420 25.2902 25.5608 25.9136 26.0999 26.2929 26.9126 26.9510 27.3678 27.6213 28.1959 28.4426 29.0808 29.2979 29.7602 29.9333 30.0863 30.6796 31.0021 31.1615 31.3203 31.5117 32.0050 32.2878 32.5870 32.6508 32.8201 33.1791 33.4222 33.5462 33.7202 33.9834 34.0313 34.5867 34.9311 35.2234 35.5671 36.2656 36.7014 36.7811 37.1564 37.5134 37.6098 38.1310 39.1037 39.6964 41.0247 42.0744 45.2577 46.0720 46.3341 47.0789 47.3224 47.6206 47.7440 47.9086 47.9358 47.9839 48.0924 48.2034 48.2740 48.3145 48.3798 48.4694 48.5601 48.7142 48.7492 48.8283 48.8669 48.9733 49.0212 49.1600 49.3023 49.7523 50.5570 51.5317 52.0347 52.3142 52.6605 53.2406 53.6368 54.2218 54.5038 55.0095 56.1243 56.9682 60.4894 65.0755 65.1275 67.2036 67.3194 67.8426 68.5710 68.9512 69.4722 69.9036 70.3735 70.9597 72.5444 72.7985 73.5789 74.5177 74.9270 75.0559 75.6149 77.0485 80.4693 82.7695 88.0227 88.9480 89.0590 270.2583 686.5693 688.2021 691.1854 692.0656 693.6511 696.2521 696.7624 698.9143 890.6872 891.6136 899.4710 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 0.694846 -0.400924 -0.403099 -0.396282 -0.821311 0.521302 0.525083 0.463753 0.468451 -0.909367 0.472922 -0.929670 0.468761 0.473556 0.470307 -0.900092 0.466356 -0.871588 0.471858 -0.892952 0.473666 0.472383 -0.856212 0.484855 0.480402 -0.943295 0.460966 0.455327 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 4.3052 9.4009 9.4031 9.3963 8.8213 0.4787 0.4749 0.5362 0.5315 8.9094 0.5271 8.9297 0.5312 0.5264 0.5297 8.9001 0.5336 8.8716 0.5281 8.8930 0.5263 0.5276 8.8562 0.5151 0.5196 8.9433 0.5390 0.5447 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 0.6948 -0.4009 -0.4031 -0.3963 -0.8213 0.5213 0.5251 0.4638 0.4685 -0.9094 0.4729 -0.9297 0.4688 0.4736 0.4703 -0.9001 0.4664 -0.8716 0.4719 -0.8930 0.4737 0.4724 -0.8562 0.4849 0.4804 -0.9433 0.4610 0.4553 3.6827 0.9977 0.9995 1.0011 1.8093 0.7487 0.7439 0.7711 0.7675 1.6602 0.7621 1.6456 0.8052 0.8054 0.7993 1.6517 0.8013 1.6781 0.7655 1.7022 0.8003 0.7613 1.7419 0.7505 0.7625 1.6071 0.8094 0.8165 3.6827 0.9977 0.9995 1.0011 1.8093 0.7487 0.7439 0.7711 0.7675 1.6602 0.7621 1.6456 0.8052 0.8054 0.7993 1.6517 0.8013 1.6781 0.7655 1.7022 0.8003 0.7613 1.7419 0.7505 0.7625 1.6071 0.8094 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9381 0.9460 0.9630 0.7626 0.4930 0.4956 0.2523 0.2432 0.7682 0.7633 0.7596 0.6061 0.6561 0.6758 0.1472 0.1974 0.1219 0.6882 0.1661 0.1114 0.7574 0.1360 0.6308 0.7601 0.1240 0.7488 0.7331 0.6839 0.6795 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 22 17 18 17 27 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011550461 -934.229812592068 -6.51676 7.71891 1.20214 17.81266 -15.75047 2.06220 0.77212 -2.40597 -1.63385 2.89262 7.35247 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:.7461,-1.5906,.0053;2.1095,-1.6802,-.2707;.1228,-.8019,-.9602;.1656,-2.8503,.0449;.5992,-.9765,1.3682;.9544,.0025,1.4452;-.372,-.9819,1.7474;.3844,1.6715,-2.5529;-2.5018,-.8494,-2.0452;-1.7327,-.9237,2.2741;-2.1477,-1.7687,2.0657;1.3858,1.3976,1.5159;.6143,1.8781,1.1368;-2.1969,-.2568,1.6914;2.0684,1.4654,.8174;.7293,2.4387,-2.0849;1.568,2.1256,-1.6991;-3.0962,-1.1335,-1.3437;-2.6001,-1.8211,-.8866;-.7178,2.5219,.189;-.2554,2.5302,-.6846;-.913,3.4431,.3903;2.9871,1.41,-.7478;3.8879,1.7488,-.7833;3.0627,.4655,-.9237;-2.8641,.8031,.6399;-2.1302,1.4022,.4016;-2.9716,.2008,-.1232; 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 941.7227897638 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 2.045e-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:.7461,-1.5906,.0053;2.1095,-1.6802,-.2707;.1228,-.8019,-.9602;.1656,-2.8503,.0449;.5992,-.9765,1.3682;.9544,.0025,1.4452;-.372,-.9819,1.7474;.3844,1.6715,-2.5529;-2.5018,-.8494,-2.0452;-1.7327,-.9237,2.2741;-2.1477,-1.7687,2.0657;1.3858,1.3976,1.5159;.6143,1.8781,1.1368;-2.1969,-.2568,1.6914;2.0684,1.4654,.8174;.7293,2.4387,-2.0849;1.568,2.1256,-1.6991;-3.0962,-1.1335,-1.3437;-2.6001,-1.8211,-.8866;-.7178,2.5219,.189;-.2554,2.5302,-.6846;-.913,3.4431,.3903;2.9871,1.41,-.7478;3.8879,1.7488,-.7833;3.0627,.4655,-.9237;-2.8641,.8031,.6399;-2.1302,1.4022,.4016;-2.9716,.2008,-.1232; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1996 GEPOL Volume 1281.0163 GEPOL Surface-area 963.8843 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31114200 941.72278976 -1876.03393176 -3171.47213944 1295.43820767 -0.08123875 -1862.83480705 928.52366505 2.00623299 56.000206299195 56.000206299195 112.000412598390 -59.252446276629 -5.081452018909 -64.333898295538 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 -681.5938 -681.5572 -681.5415 -531.0243 -530.8602 -530.5017 -530.4843 -530.4452 -530.3583 -530.3049 -529.9260 -192.1550 -35.6127 -34.3189 -34.2583 -31.3592 -30.8512 -30.5602 -30.5095 -30.3961 -30.1726 -29.9037 -29.6532 -17.5764 -17.1590 -16.5164 -16.2467 -16.2001 -16.1112 -16.0774 -16.0309 -15.9005 -15.8772 -15.2270 -14.9520 -13.5724 -13.3928 -12.9452 -12.8817 -12.7969 -12.6477 -12.5063 -12.3954 -12.1496 -12.0840 -11.8794 -11.6501 -11.4601 -11.2844 -10.6144 -10.3935 -10.2933 -10.2646 -10.2041 -10.1376 -9.8666 2.6754 3.2518 4.1519 4.4755 5.1660 5.7588 6.0352 6.2470 6.6664 7.1351 7.5876 7.7004 8.1836 8.6295 8.7176 9.0848 9.3440 9.7375 10.2461 10.5258 11.4787 13.0385 14.0598 15.0520 21.4485 22.3427 22.8248 22.9508 23.3664 23.4927 24.2717 24.4473 24.4967 25.0438 25.2901 25.5630 25.9175 26.1043 26.2920 26.9225 26.9520 27.3731 27.6190 28.1976 28.4469 29.0863 29.2964 29.7537 29.9337 30.0783 30.6793 31.0030 31.1656 31.3165 31.5057 32.0084 32.2902 32.5898 32.6416 32.8167 33.1821 33.4211 33.5465 33.7152 33.9689 34.0329 34.5953 34.9274 35.2206 35.5711 36.2710 36.7068 36.7776 37.1576 37.5146 37.6158 38.1213 39.0962 39.6754 41.0231 42.0680 45.2530 46.0717 46.3290 47.0778 47.3206 47.6153 47.7432 47.9065 47.9329 47.9807 48.0934 48.2018 48.2738 48.3113 48.3784 48.4664 48.5585 48.7120 48.7478 48.8264 48.8649 48.9724 49.0156 49.1544 49.3024 49.7489 50.5545 51.5368 52.0305 52.3119 52.6624 53.2414 53.6333 54.2219 54.5040 55.0102 56.1031 56.9695 60.4877 65.0859 65.1301 67.1950 67.3121 67.8329 68.5884 68.9464 69.4694 69.9062 70.3754 70.9733 72.5662 72.8054 73.5680 74.4985 74.9253 75.0361 75.6266 77.0506 80.4612 82.7631 88.0150 88.9466 89.0521 270.2524 686.5678 688.1973 691.1829 692.0588 693.6396 696.2506 696.7614 698.9128 890.6834 891.6013 899.4599 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 0.694946 -0.401126 -0.402978 -0.396410 -0.821293 0.521331 0.525086 0.463751 0.468398 -0.909357 0.472873 -0.929660 0.468798 0.473557 0.470313 -0.900042 0.466245 -0.871611 0.471827 -0.892800 0.473627 0.472441 -0.856112 0.484750 0.480375 -0.943280 0.460967 0.455383 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 4.3051 9.4011 9.4030 9.3964 8.8213 0.4787 0.4749 0.5362 0.5316 8.9094 0.5271 8.9297 0.5312 0.5264 0.5297 8.9000 0.5338 8.8716 0.5282 8.8928 0.5264 0.5276 8.8561 0.5152 0.5196 8.9433 0.5390 0.5446 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 0.6949 -0.4011 -0.4030 -0.3964 -0.8213 0.5213 0.5251 0.4638 0.4684 -0.9094 0.4729 -0.9297 0.4688 0.4736 0.4703 -0.9000 0.4662 -0.8716 0.4718 -0.8928 0.4736 0.4724 -0.8561 0.4848 0.4804 -0.9433 0.4610 0.4554 3.6826 0.9974 0.9997 1.0010 1.8093 0.7487 0.7439 0.7712 0.7677 1.6602 0.7621 1.6457 0.8052 0.8054 0.7993 1.6517 0.8014 1.6781 0.7653 1.7024 0.8003 0.7612 1.7419 0.7506 0.7624 1.6071 0.8094 0.8164 3.6826 0.9974 0.9997 1.0010 1.8093 0.7487 0.7439 0.7712 0.7677 1.6602 0.7621 1.6457 0.8052 0.8054 0.7993 1.6517 0.8014 1.6781 0.7653 1.7024 0.8003 0.7612 1.7419 0.7506 0.7624 1.6071 0.8094 0.8164 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9381 0.9461 0.9629 0.7626 0.4929 0.4957 0.2523 0.2431 0.7682 0.7631 0.7597 0.6061 0.6560 0.6759 0.1473 0.1974 0.1218 0.6885 0.1659 0.1112 0.7577 0.1358 0.6310 0.7600 0.1240 0.7489 0.7333 0.6839 0.6796 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 22 17 18 17 27 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011549551 -934.229837211773 -6.52128 7.72230 1.20101 17.79988 -15.74811 2.05178 0.76368 -2.39311 -1.62943 2.88223 7.32605 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:.7471,-1.5905,.007;2.1108,-1.6807,-.2681;.1248,-.8015,-.9587;.166,-2.8501,.0461;.5998,-.9766,1.37;.9549,.0026,1.447;-.3714,-.9824,1.7487;.3817,1.6675,-2.5538;-2.4996,-.8449,-2.0447;-1.7331,-.926,2.274;-2.1492,-1.7691,2.0602;1.3864,1.3977,1.5164;.615,1.8779,1.1367;-2.1939,-.255,1.6933;2.0691,1.4652,.818;.7268,2.4353,-2.0869;1.5657,2.1226,-1.7013;-3.0973,-1.1304,-1.3468;-2.6033,-1.8186,-.8886;-.7179,2.52,.1895;-.2553,2.5288,-.684;-.9122,3.4412,.3913;2.9875,1.4107,-.7483;3.8872,1.7522,-.7851;3.0659,.4665,-.9244;-2.8659,.8009,.6402;-2.1356,1.4058,.405;-2.9679,.2011,-.1253; 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 941.6525244974 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 2.046e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.047 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:.7471,-1.5905,.007;2.1108,-1.6807,-.2681;.1248,-.8015,-.9587;.166,-2.8501,.0461;.5998,-.9766,1.37;.9549,.0026,1.447;-.3714,-.9824,1.7487;.3817,1.6675,-2.5538;-2.4996,-.8449,-2.0447;-1.7331,-.926,2.274;-2.1492,-1.7691,2.0602;1.3864,1.3977,1.5164;.615,1.8779,1.1367;-2.1939,-.255,1.6933;2.0691,1.4652,.818;.7268,2.4353,-2.0869;1.5657,2.1226,-1.7013;-3.0973,-1.1304,-1.3468;-2.6033,-1.8186,-.8886;-.7179,2.52,.1895;-.2553,2.5288,-.684;-.9122,3.4412,.3913;2.9875,1.4107,-.7483;3.8872,1.7522,-.7851;3.0659,.4665,-.9244;-2.8659,.8009,.6402;-2.1356,1.4058,.405;-2.9679,.2011,-.1253; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1996 GEPOL Volume 1281.0770 GEPOL Surface-area 964.1369 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31109292 941.65252450 -1875.96361742 -3171.32737867 1295.36376125 -0.08132018 -1862.83404222 928.52294930 2.00623371 56.000209221295 56.000209221295 112.000418442590 -59.252405914532 -5.081412514340 -64.333818428872 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 -681.5917 -681.5569 -681.5418 -531.0254 -530.8563 -530.4980 -530.4851 -530.4462 -530.3594 -530.3057 -529.9265 -192.1557 -35.6117 -34.3175 -34.2581 -31.3598 -30.8493 -30.5615 -30.5103 -30.3966 -30.1734 -29.9047 -29.6543 -17.5756 -17.1602 -16.5135 -16.2468 -16.2015 -16.1110 -16.0776 -16.0302 -15.8994 -15.8754 -15.2263 -14.9511 -13.5716 -13.3934 -12.9455 -12.8808 -12.7961 -12.6493 -12.5061 -12.3964 -12.1502 -12.0843 -11.8792 -11.6503 -11.4597 -11.2853 -10.6130 -10.3933 -10.2929 -10.2648 -10.2044 -10.1390 -9.8674 2.6742 3.2513 4.1511 4.4737 5.1687 5.7594 6.0362 6.2470 6.6711 7.1320 7.5883 7.6995 8.1804 8.6260 8.7152 9.0818 9.3445 9.7318 10.2442 10.5223 11.4776 13.0364 14.0532 15.0485 21.4514 22.3428 22.8223 22.9500 23.3651 23.4879 24.2686 24.4510 24.4994 25.0477 25.2901 25.5640 25.9168 26.1060 26.2940 26.9236 26.9668 27.3696 27.6183 28.1984 28.4468 29.0859 29.2948 29.7509 29.9343 30.0823 30.6795 31.0038 31.1576 31.3200 31.5043 32.0102 32.2870 32.5883 32.6500 32.8169 33.1786 33.4186 33.5473 33.7163 33.9652 34.0336 34.5942 34.9276 35.2247 35.5690 36.2738 36.7073 36.7783 37.1539 37.5086 37.6141 38.1237 39.1004 39.6630 41.0238 42.0636 45.2538 46.0703 46.3264 47.0762 47.3156 47.6182 47.7395 47.9048 47.9313 47.9811 48.0948 48.2011 48.2712 48.3106 48.3781 48.4653 48.5578 48.7127 48.7463 48.8242 48.8622 48.9716 49.0181 49.1565 49.2991 49.7458 50.5567 51.5372 52.0303 52.3096 52.6633 53.2417 53.6359 54.2255 54.4987 55.0125 56.0956 56.9705 60.4857 65.0922 65.1299 67.1910 67.3089 67.8271 68.5702 68.9424 69.4668 69.9028 70.3724 70.9607 72.5684 72.8046 73.5695 74.5188 74.9246 75.0356 75.6175 77.0421 80.4527 82.7605 88.0100 88.9443 89.0499 270.2495 686.5660 688.1957 691.1869 692.0549 693.6392 696.2446 696.7580 698.9059 890.6822 891.5952 899.4542 -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 0.694980 -0.401216 -0.402924 -0.396484 -0.821262 0.521345 0.525089 0.463748 0.468400 -0.909349 0.472906 -0.929633 0.468809 0.473525 0.470304 -0.900001 0.466203 -0.871501 0.471778 -0.892753 0.473603 0.472446 -0.856072 0.484683 0.480362 -0.943274 0.460892 0.455397 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 4.3050 9.4012 9.4029 9.3965 8.8213 0.4787 0.4749 0.5363 0.5316 8.9093 0.5271 8.9296 0.5312 0.5265 0.5297 8.9000 0.5338 8.8715 0.5282 8.8928 0.5264 0.5276 8.8561 0.5153 0.5196 8.9433 0.5391 0.5446 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 0.6950 -0.4012 -0.4029 -0.3965 -0.8213 0.5213 0.5251 0.4637 0.4684 -0.9093 0.4729 -0.9296 0.4688 0.4735 0.4703 -0.9000 0.4662 -0.8715 0.4718 -0.8928 0.4736 0.4724 -0.8561 0.4847 0.4804 -0.9433 0.4609 0.4554 3.6825 0.9973 0.9997 1.0009 1.8094 0.7486 0.7439 0.7712 0.7677 1.6603 0.7621 1.6457 0.8052 0.8054 0.7993 1.6517 0.8014 1.6782 0.7654 1.7025 0.8003 0.7612 1.7419 0.7507 0.7624 1.6071 0.8094 0.8164 3.6825 0.9973 0.9997 1.0009 1.8094 0.7486 0.7439 0.7712 0.7677 1.6603 0.7621 1.6457 0.8052 0.8054 0.7993 1.6517 0.8014 1.6782 0.7654 1.7025 0.8003 0.7612 1.7419 0.7507 0.7624 1.6071 0.8094 0.8164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9381 0.9461 0.9628 0.7625 0.4929 0.4958 0.2523 0.2431 0.7682 0.7631 0.7596 0.6063 0.6559 0.6759 0.1474 0.1973 0.1217 0.6886 0.1658 0.1111 0.7578 0.1360 0.6311 0.7600 0.1239 0.7489 0.7335 0.6841 0.6794 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 22 17 18 17 27 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011547053 -934.229822093495 -6.52666 7.73235 1.20570 17.80981 -15.74291 2.06691 0.74971 -2.37932 -1.62960 2.89507 7.35868 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:.7479,-1.5907,.0078;2.1116,-1.6805,-.267;.1255,-.802,-.9581;.1672,-2.8504,.0472;.6003,-.9765,1.3706;.9553,.0028,1.4474;-.371,-.9824,1.7489;.3804,1.6655,-2.5547;-2.502,-.8422,-2.047;-1.7333,-.9261,2.2731;-2.149,-1.7703,2.0623;1.3869,1.3977,1.5168;.6153,1.8777,1.1374;-2.1957,-.2568,1.6917;2.0694,1.4656,.8182;.7256,2.4334,-2.0878;1.5645,2.1207,-1.7024;-3.0976,-1.128,-1.3467;-2.602,-1.8159,-.8902;-.7172,2.5193,.1898;-.2545,2.5287,-.6835;-.9128,3.4404,.3914;2.9882,1.4122,-.7486;3.8882,1.753,-.7847;3.0659,.4679,-.9248;-2.8661,.8023,.6404;-2.1328,1.4029,.4039;-2.9719,.2021,-.1244; 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 941.6198561776 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 2.047e-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 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7479,-1.5907,.0078;2.1116,-1.6805,-.267;.1255,-.802,-.9581;.1672,-2.8504,.0472;.6003,-.9765,1.3706;.9553,.0028,1.4474;-.371,-.9824,1.7489;.3804,1.6655,-2.5547;-2.502,-.8422,-2.047;-1.7333,-.9261,2.2731;-2.149,-1.7703,2.0623;1.3869,1.3977,1.5168;.6153,1.8777,1.1374;-2.1957,-.2568,1.6917;2.0694,1.4656,.8182;.7256,2.4334,-2.0878;1.5645,2.1207,-1.7024;-3.0976,-1.128,-1.3467;-2.602,-1.8159,-.8902;-.7172,2.5193,.1898;-.2545,2.5287,-.6835;-.9128,3.4404,.3914;2.9882,1.4122,-.7486;3.8882,1.753,-.7847;3.0659,.4679,-.9248;-2.8661,.8023,.6404;-2.1328,1.4029,.4039;-2.9719,.2021,-.1244; 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 1997 GEPOL Volume 1281.0846 GEPOL Surface-area 964.1770 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31109262 941.61985618 -1875.93094880 -3171.26789909 1295.33695028 -0.08131652 -1862.83310221 928.52200958 2.00623473 56.000206958354 56.000206958354 112.000413916708 -59.252322540902 -5.081400875870 -64.333723416772 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 -681.5938 -681.5577 -681.5414 -531.0247 -530.8572 -530.5003 -530.4794 -530.4486 -530.3598 -530.3048 -529.9218 -192.1557 -35.6123 -34.3184 -34.2584 -31.3590 -30.8481 -30.5602 -30.5100 -30.3941 -30.1729 -29.9048 -29.6519 -17.5754 -17.1607 -16.5131 -16.2481 -16.1995 -16.1104 -16.0766 -16.0294 -15.8993 -15.8736 -15.2268 -14.9517 -13.5711 -13.3922 -12.9455 -12.8805 -12.7965 -12.6468 -12.5060 -12.3949 -12.1504 -12.0844 -11.8793 -11.6514 -11.4600 -11.2849 -10.6130 -10.3922 -10.2926 -10.2646 -10.2037 -10.1398 -9.8649 2.6741 3.2515 4.1517 4.4711 5.1673 5.7585 6.0362 6.2457 6.6664 7.1317 7.5877 7.7001 8.1789 8.6246 8.7168 9.0841 9.3449 9.7358 10.2460 10.5221 11.4775 13.0378 14.0543 15.0498 21.4539 22.3443 22.8234 22.9524 23.3654 23.4903 24.2682 24.4455 24.4980 25.0495 25.2907 25.5627 25.9196 26.1074 26.2954 26.9215 26.9565 27.3708 27.6162 28.1997 28.4486 29.0844 29.2938 29.7501 29.9312 30.0856 30.6824 31.0057 31.1611 31.3192 31.5048 32.0094 32.2870 32.5872 32.6459 32.8164 33.1805 33.4210 33.5473 33.7171 33.9652 34.0320 34.5937 34.9254 35.2215 35.5613 36.2704 36.7065 36.7749 37.1542 37.5094 37.6091 38.1165 39.0948 39.6630 41.0235 42.0633 45.2545 46.0695 46.3259 47.0740 47.3171 47.6194 47.7429 47.9058 47.9334 47.9821 48.0955 48.2026 48.2731 48.3109 48.3783 48.4657 48.5580 48.7133 48.7467 48.8274 48.8640 48.9714 49.0169 49.1542 49.3023 49.7466 50.5592 51.5391 52.0302 52.3079 52.6653 53.2439 53.6351 54.2281 54.4997 55.0132 56.0941 56.9704 60.4854 65.0842 65.1262 67.1931 67.3105 67.8271 68.5794 68.9468 69.4673 69.9044 70.3709 70.9790 72.5643 72.7988 73.5693 74.5110 74.9286 75.0270 75.6151 77.0415 80.4549 82.7609 88.0122 88.9437 89.0511 270.2504 686.5649 688.1955 691.1849 692.0548 693.6389 696.2474 696.7606 698.9078 890.6827 891.5950 899.4556 -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 0.694900 -0.401185 -0.402918 -0.396487 -0.821251 0.521366 0.525103 0.463746 0.468427 -0.909353 0.472870 -0.929606 0.468835 0.473541 0.470273 -0.899943 0.466159 -0.871454 0.471808 -0.892722 0.473597 0.472469 -0.856054 0.484685 0.480307 -0.943321 0.460893 0.455315 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 4.3051 9.4012 9.4029 9.3965 8.8213 0.4786 0.4749 0.5363 0.5316 8.9094 0.5271 8.9296 0.5312 0.5265 0.5297 8.8999 0.5338 8.8715 0.5282 8.8927 0.5264 0.5275 8.8561 0.5153 0.5197 8.9433 0.5391 0.5447 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 0.6949 -0.4012 -0.4029 -0.3965 -0.8213 0.5214 0.5251 0.4637 0.4684 -0.9094 0.4729 -0.9296 0.4688 0.4735 0.4703 -0.8999 0.4662 -0.8715 0.4718 -0.8927 0.4736 0.4725 -0.8561 0.4847 0.4803 -0.9433 0.4609 0.4553 3.6826 0.9973 0.9997 1.0009 1.8094 0.7486 0.7439 0.7712 0.7676 1.6602 0.7622 1.6458 0.8051 0.8054 0.7993 1.6517 0.8015 1.6783 0.7653 1.7025 0.8004 0.7612 1.7418 0.7507 0.7624 1.6070 0.8094 0.8165 3.6826 0.9973 0.9997 1.0009 1.8094 0.7486 0.7439 0.7712 0.7676 1.6602 0.7622 1.6458 0.8051 0.8054 0.7993 1.6517 0.8015 1.6783 0.7653 1.7025 0.8004 0.7612 1.7418 0.7507 0.7624 1.6070 0.8094 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9382 0.9462 0.9628 0.7625 0.4929 0.4959 0.2523 0.2430 0.7682 0.7631 0.7596 0.6063 0.6559 0.6760 0.1474 0.1973 0.1217 0.6887 0.1658 0.1110 0.7577 0.1361 0.6312 0.7600 0.1239 0.7489 0.7336 0.6841 0.6794 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 22 17 18 17 27 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011545437 -934.229828888826 -6.53677 7.73754 1.20076 17.80719 -15.74644 2.06074 0.74059 -2.37357 -1.63299 2.89052 7.34713 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:.7479,-1.5907,.0078;2.1116,-1.6805,-.267;.1255,-.802,-.9581;.1672,-2.8504,.0472;.6003,-.9765,1.3706;.9553,.0028,1.4474;-.371,-.9824,1.7489;.3804,1.6655,-2.5547;-2.502,-.8422,-2.047;-1.7333,-.9261,2.2731;-2.149,-1.7703,2.0623;1.3869,1.3977,1.5168;.6153,1.8777,1.1374;-2.1957,-.2568,1.6917;2.0694,1.4656,.8182;.7256,2.4334,-2.0878;1.5645,2.1207,-1.7024;-3.0976,-1.128,-1.3467;-2.602,-1.8159,-.8902;-.7172,2.5193,.1898;-.2545,2.5287,-.6835;-.9128,3.4404,.3914;2.9882,1.4122,-.7486;3.8882,1.753,-.7847;3.0659,.4679,-.9248;-2.8661,.8023,.6404;-2.1328,1.4029,.4039;-2.9719,.2021,-.1244; 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 941.6198561776 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 2.047e-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:.7479,-1.5907,.0078;2.1116,-1.6805,-.267;.1255,-.802,-.9581;.1672,-2.8504,.0472;.6003,-.9765,1.3706;.9553,.0028,1.4474;-.371,-.9824,1.7489;.3804,1.6655,-2.5547;-2.502,-.8422,-2.047;-1.7333,-.9261,2.2731;-2.149,-1.7703,2.0623;1.3869,1.3977,1.5168;.6153,1.8777,1.1374;-2.1957,-.2568,1.6917;2.0694,1.4656,.8182;.7256,2.4334,-2.0878;1.5645,2.1207,-1.7024;-3.0976,-1.128,-1.3467;-2.602,-1.8159,-.8902;-.7172,2.5193,.1898;-.2545,2.5287,-.6835;-.9128,3.4404,.3914;2.9882,1.4122,-.7486;3.8882,1.753,-.7847;3.0659,.4679,-.9248;-2.8661,.8023,.6404;-2.1328,1.4029,.4039;-2.9719,.2021,-.1244; 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 1997 GEPOL Volume 1281.0846 GEPOL Surface-area 964.1770 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31112129 941.61985618 -1875.93097747 -3171.26814294 1295.33716547 -0.08131568 -1862.83351958 928.52239829 2.00623434 56.000206955462 56.000206955462 112.000413910924 -59.252274502869 -5.081399301556 -64.333673804424 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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