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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1438,-1.5384,-.2044;.8726,-2.4745,-.4188;-1.3795,-2.1259,-.4642;-.0896,-1.0744,1.1059;.0501,-.3443,-1.081;-1.0833,.7855,-.8427;1.2994,.4046,-.8117;4.2558,-1.1898,-.3474;-.7876,3.6857,1.1183;-3.5065,-.4071,.8972;2.1913,.8819,-.5799;2.0019,1.537,.1104;-1.7857,1.4659,-.6091;-1.301,2.3098,-.2665;2.831,.1451,-.1758;-2.3416,1.0591,.155;-.5601,3.5231,.1948;-.9107,4.287,-.2797;3.6399,-.9109,.3422;3.0483,-1.6658,.4625;-3.11,.3904,1.27;-2.4425,.0586,1.8837;.0313,-.5677,-2.022; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.4693146323 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.943e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1438,-1.5384,-.2044;.8726,-2.4745,-.4188;-1.3795,-2.1259,-.4642;-.0896,-1.0744,1.1059;.0501,-.3443,-1.081;-1.0833,.7855,-.8427;1.2994,.4046,-.8117;4.2558,-1.1898,-.3474;-.7876,3.6857,1.1183;-3.5065,-.4071,.8972;2.1913,.8819,-.5799;2.0019,1.537,.1104;-1.7857,1.4659,-.6091;-1.301,2.3098,-.2665;2.831,.1451,-.1758;-2.3416,1.0591,.155;-.5601,3.5231,.1948;-.9107,4.287,-.2797;3.6399,-.9109,.3422;3.0483,-1.6658,.4625;-3.11,.3904,1.27;-2.4425,.0586,1.8837;.0313,-.5677,-2.022; 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 1634 GEPOL Volume 1068.7238 GEPOL Surface-area 811.9196 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16628408 679.46931463 -1461.63559871 -2423.24589448 961.61029577 -0.16433607 -1559.38993705 777.22365297 2.00635934 46.000062081623 46.000062081623 92.000124163247 -49.261197547775 -4.187975299799 -53.449172847574 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5356 -681.5253 -681.4849 -532.2867 -531.8721 -531.3672 -531.1745 -531.1537 -531.0214 -192.0634 -35.5583 -34.2562 -34.2121 -32.6772 -32.3513 -31.2465 -31.1212 -30.9507 -30.5147 -17.8262 -17.7341 -17.5919 -17.4797 -17.3974 -16.8338 -16.6629 -16.6144 -16.0119 -15.2019 -15.0858 -14.0672 -13.7250 -13.2412 -13.0405 -12.8743 -12.7937 -12.6770 -12.5398 -12.0542 -11.9276 -11.4553 -11.4265 -11.1649 -11.0866 -10.8945 -10.6874 2.7572 3.4004 3.7433 4.2570 4.6766 5.6375 5.8482 5.9926 6.5323 7.1358 7.7092 8.0071 8.6227 9.0835 9.5932 9.7346 10.5599 11.6290 13.2998 13.5805 15.0568 20.9432 21.3915 21.9492 22.0226 22.5420 23.1380 23.5860 24.1475 24.7741 25.0480 25.7825 25.8726 25.9328 26.3563 26.6761 26.9944 27.5933 28.3505 28.5435 29.0059 29.6618 30.4108 30.6481 31.1256 31.3771 31.3967 31.5763 31.9153 32.1749 32.5002 32.6852 33.0056 33.0711 33.4165 34.0466 34.3512 35.0499 35.5077 36.0437 36.3335 36.6377 36.7906 37.4272 37.9853 38.9237 39.7710 40.3341 40.5595 44.9290 45.9418 45.9954 46.2203 46.3175 46.6568 46.6814 46.9974 47.1885 47.3711 47.4768 47.6724 47.7245 47.8020 48.0326 48.3700 48.6697 48.8500 49.1047 49.1163 49.6324 49.8220 49.9219 51.6554 52.0796 52.7630 53.1988 55.9203 56.7457 60.9678 64.5813 64.6643 64.9766 66.5953 66.9857 67.6921 68.3529 70.0423 71.5295 71.9733 72.0263 72.1229 72.9839 75.9057 77.3594 78.0932 78.9367 83.5549 87.9559 88.8501 88.9671 270.3089 687.1422 688.4148 691.0704 694.2766 697.0314 697.6383 890.7439 891.5484 899.7958 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709874 -0.405360 -0.400361 -0.404324 -0.798043 0.531447 0.542733 0.495804 0.490221 0.488825 -0.847818 0.519970 -0.892908 0.515875 0.527189 0.516391 -0.854192 0.490646 -0.854044 0.493338 -0.854357 0.486907 0.502185 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2901 9.4054 9.4004 9.4043 8.7980 0.4686 0.4573 0.5042 0.5098 0.5112 8.8478 0.4800 8.8929 0.4841 0.4728 0.4836 8.8542 0.5094 8.8540 0.5067 8.8544 0.5131 0.4978 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7099 -0.4054 -0.4004 -0.4043 -0.7980 0.5314 0.5427 0.4958 0.4902 0.4888 -0.8478 0.5200 -0.8929 0.5159 0.5272 0.5164 -0.8542 0.4906 -0.8540 0.4933 -0.8544 0.4869 0.5022 3.6582 0.9965 1.0007 0.9922 1.8828 0.7411 0.7254 0.7400 0.7449 0.7476 1.7699 0.7213 1.7074 0.7594 0.7409 0.7588 1.7328 0.7444 1.7390 0.7515 1.7336 0.7527 0.7306 3.6582 0.9965 1.0007 0.9922 1.8828 0.7411 0.7254 0.7400 0.7449 0.7476 1.7699 0.7213 1.7074 0.7594 0.7409 0.7588 1.7328 0.7444 1.7390 0.7515 1.7336 0.7527 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9398 0.9642 0.9442 0.7309 0.1677 0.2124 0.7229 0.5689 0.5076 0.7403 0.7451 0.7444 0.7151 0.4947 0.5346 0.5386 0.2234 0.2462 0.2193 0.7447 0.7259 0.7411 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008427141 -782.104468674905 1.94050 -0.87201 1.06850 17.96391 -13.34589 4.61802 0.10200 -0.26492 -0.16292 4.74282 12.05530 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1402,-1.5376,-.2034;.8806,-2.4683,-.4189;-1.373,-2.1328,-.4581;-.0844,-1.0709,1.1058;.0457,-.3442,-1.0825;-1.0889,.7853,-.8458;1.2963,.4046,-.8128;4.2565,-1.1907,-.3455;-.785,3.68,1.1203;-3.5112,-.4049,.8916;2.1888,.881,-.5828;2.0004,1.5354,.1081;-1.7888,1.4668,-.6079;-1.3014,2.31,-.2688;2.8314,.1459,-.1803;-2.3402,1.0627,.1607;-.557,3.5185,.1969;-.8987,4.2867,-.2765;3.6398,-.9087,.3422;3.0489,-1.6632,.466;-3.1157,.3908,1.2682;-2.4507,.0571,1.883;.0266,-.5688,-2.0229; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.5488956976 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.941e-02 Time for diagonalization 0.007 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 0.017 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1402,-1.5376,-.2034;.8806,-2.4683,-.4189;-1.373,-2.1328,-.4581;-.0844,-1.0709,1.1058;.0457,-.3442,-1.0825;-1.0889,.7853,-.8458;1.2963,.4046,-.8128;4.2565,-1.1907,-.3455;-.785,3.68,1.1203;-3.5112,-.4049,.8916;2.1888,.881,-.5828;2.0004,1.5354,.1081;-1.7888,1.4668,-.6079;-1.3014,2.31,-.2688;2.8314,.1459,-.1803;-2.3402,1.0627,.1607;-.557,3.5185,.1969;-.8987,4.2867,-.2765;3.6398,-.9087,.3422;3.0489,-1.6632,.466;-3.1157,.3908,1.2682;-2.4507,.0571,1.883;.0266,-.5688,-2.0229; 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 1634 GEPOL Volume 1069.0014 GEPOL Surface-area 812.2271 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16631320 679.54889570 -1461.71520889 -2423.40873597 961.69352708 -0.16424410 -1559.39771399 777.23140080 2.00634935 46.000068166484 46.000068166484 92.000136332967 -49.262086601409 -4.188050467049 -53.450137068458 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5385 -681.5240 -681.4841 -532.2925 -531.8710 -531.3663 -531.1732 -531.1547 -531.0190 -192.0610 -35.5604 -34.2565 -34.2137 -32.6817 -32.3545 -31.2472 -31.1253 -30.9544 -30.5151 -17.8239 -17.7415 -17.5942 -17.4863 -17.3991 -16.8351 -16.6693 -16.6210 -16.0139 -15.2034 -15.0871 -14.0681 -13.7262 -13.2427 -13.0408 -12.8748 -12.7949 -12.6755 -12.5383 -12.0540 -11.9270 -11.4550 -11.4262 -11.1646 -11.0886 -10.8961 -10.6876 2.7586 3.4021 3.7447 4.2587 4.6794 5.6410 5.8516 5.9950 6.5362 7.1400 7.7091 8.0045 8.6191 9.0855 9.5973 9.7379 10.5633 11.6305 13.3026 13.5806 15.0632 20.9440 21.3828 21.9477 22.0286 22.5409 23.1367 23.5890 24.1494 24.7766 25.0503 25.7824 25.8750 25.9376 26.3526 26.6842 26.9897 27.5892 28.3463 28.5423 29.0104 29.6568 30.4149 30.6516 31.1281 31.3750 31.3974 31.5783 31.9137 32.1802 32.5004 32.6926 33.0082 33.0685 33.4248 34.0363 34.3551 35.0486 35.5031 36.0564 36.3176 36.6355 36.7758 37.4164 37.9789 38.9356 39.7852 40.3200 40.5580 44.9283 45.9409 45.9947 46.2191 46.3236 46.6588 46.6852 46.9958 47.1861 47.3734 47.4754 47.6758 47.7217 47.7969 48.0340 48.3704 48.6723 48.8518 49.1163 49.1287 49.6398 49.8177 49.9160 51.6593 52.0644 52.7667 53.2109 55.9296 56.7336 60.9773 64.5906 64.6748 64.9900 66.6009 66.9919 67.7016 68.3462 70.0454 71.5435 71.9866 72.0327 72.1327 72.9905 75.8945 77.3700 78.1316 78.9265 83.5598 87.9588 88.8558 88.9773 270.3164 687.1414 688.4136 691.0805 694.2684 697.0247 697.6374 890.7482 891.5501 899.7987 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709417 -0.405345 -0.400089 -0.404305 -0.797997 0.531347 0.542850 0.495808 0.490254 0.488840 -0.847788 0.519962 -0.892828 0.515965 0.527282 0.516421 -0.854293 0.490667 -0.854136 0.493243 -0.854370 0.487010 0.502088 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2906 9.4053 9.4001 9.4043 8.7980 0.4687 0.4572 0.5042 0.5097 0.5112 8.8478 0.4800 8.8928 0.4840 0.4727 0.4836 8.8543 0.5093 8.8541 0.5068 8.8544 0.5130 0.4979 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7094 -0.4053 -0.4001 -0.4043 -0.7980 0.5313 0.5428 0.4958 0.4903 0.4888 -0.8478 0.5200 -0.8928 0.5160 0.5273 0.5164 -0.8543 0.4907 -0.8541 0.4932 -0.8544 0.4870 0.5021 3.6588 0.9964 1.0011 0.9922 1.8829 0.7413 0.7253 0.7400 0.7449 0.7475 1.7700 0.7213 1.7075 0.7594 0.7409 0.7587 1.7327 0.7444 1.7389 0.7517 1.7335 0.7525 0.7307 3.6588 0.9964 1.0011 0.9922 1.8829 0.7413 0.7253 0.7400 0.7449 0.7475 1.7700 0.7213 1.7075 0.7594 0.7409 0.7587 1.7327 0.7444 1.7389 0.7517 1.7335 0.7525 0.7307 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9395 0.9647 0.9444 0.7311 0.1677 0.2124 0.7230 0.5692 0.5076 0.7403 0.7451 0.7444 0.7150 0.4946 0.5347 0.5385 0.2233 0.2462 0.2192 0.7447 0.7258 0.7412 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008427280 -782.104493841498 1.89974 -0.83584 1.06390 17.95769 -13.33862 4.61907 0.08810 -0.25529 -0.16719 4.74296 12.05565 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1314,-1.536,-.2007;.8986,-2.456,-.4178;-1.3575,-2.1472,-.4475;-.0743,-1.0638,1.1064;.0378,-.3443,-1.0854;-1.0987,.7838,-.8499;1.2925,.4037,-.8199;4.2567,-1.1898,-.345;-.7759,3.6717,1.1266;-3.5241,-.3973,.8863;2.185,.8779,-.5888;1.9945,1.5348,.0988;-1.7924,1.4702,-.6079;-1.2977,2.3047,-.2595;2.8272,.1461,-.1799;-2.352,1.0657,.1542;-.5485,3.5102,.2033;-.8799,4.2827,-.2697;3.6408,-.9052,.3424;3.051,-1.6594,.4707;-3.1257,.3958,1.2643;-2.4638,.0586,1.8802;.0174,-.5719,-2.0247; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.6448835553 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.944e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1314,-1.536,-.2007;.8986,-2.456,-.4178;-1.3575,-2.1472,-.4475;-.0743,-1.0638,1.1064;.0378,-.3443,-1.0854;-1.0987,.7838,-.8499;1.2925,.4037,-.8199;4.2567,-1.1898,-.345;-.7759,3.6717,1.1266;-3.5241,-.3973,.8863;2.185,.8779,-.5888;1.9945,1.5348,.0988;-1.7924,1.4702,-.6079;-1.2977,2.3047,-.2595;2.8272,.1461,-.1799;-2.352,1.0657,.1542;-.5485,3.5102,.2033;-.8799,4.2827,-.2697;3.6408,-.9052,.3424;3.051,-1.6594,.4707;-3.1257,.3958,1.2643;-2.4638,.0586,1.8802;.0174,-.5719,-2.0247; 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 1631 GEPOL Volume 1069.3877 GEPOL Surface-area 812.6776 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16633495 679.64488356 -1461.81121850 -2423.60016125 961.78894275 -0.16402607 -1559.40149307 777.23515813 2.00634451 46.000076222438 46.000076222438 92.000152444876 -49.262750751762 -4.188109030139 -53.450859781901 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5376 -681.5231 -681.4841 -532.2960 -531.8679 -531.3626 -531.1694 -531.1508 -531.0148 -192.0568 -35.5622 -34.2575 -34.2143 -32.6892 -32.3557 -31.2470 -31.1269 -30.9555 -30.5129 -17.8178 -17.7528 -17.5975 -17.4939 -17.4000 -16.8368 -16.6780 -16.6245 -16.0157 -15.2043 -15.0889 -14.0668 -13.7248 -13.2429 -13.0350 -12.8807 -12.7961 -12.6758 -12.5374 -12.0522 -11.9268 -11.4542 -11.4250 -11.1636 -11.0885 -10.8949 -10.6864 2.7587 3.4047 3.7453 4.2615 4.6853 5.6478 5.8578 5.9992 6.5418 7.1451 7.7077 7.9958 8.6082 9.0881 9.5965 9.7515 10.5610 11.6327 13.3059 13.5773 15.0700 20.9523 21.3630 21.9309 22.0326 22.5333 23.1472 23.5864 24.1529 24.7938 25.0395 25.7813 25.8801 25.9439 26.3420 26.7028 26.9878 27.5817 28.3453 28.5433 29.0200 29.6461 30.4219 30.6722 31.1316 31.3626 31.4016 31.5866 31.9125 32.1830 32.4858 32.7143 33.0105 33.0695 33.4578 34.0093 34.3624 35.0538 35.4871 36.0319 36.3147 36.6280 36.7524 37.4076 37.9617 38.9573 39.7996 40.3149 40.5637 44.9248 45.9393 45.9848 46.2123 46.3321 46.6678 46.6888 46.9978 47.1852 47.3808 47.4795 47.6740 47.7204 47.7971 48.0374 48.3733 48.6740 48.8474 49.1308 49.1445 49.6536 49.8134 49.9106 51.6602 52.0439 52.7836 53.2051 55.9405 56.6977 60.9876 64.5981 64.6838 65.0063 66.6103 66.9930 67.7177 68.3409 70.0465 71.5562 71.9948 72.0557 72.1426 73.0090 75.8597 77.3722 78.1536 78.9022 83.5633 87.9594 88.8534 88.9957 270.3255 687.1412 688.4091 691.0787 694.2711 697.0232 697.6233 890.7490 891.5504 899.7983 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.708906 -0.405480 -0.399666 -0.404302 -0.797966 0.531266 0.542708 0.495754 0.490310 0.488876 -0.847343 0.519869 -0.892667 0.516049 0.527435 0.516427 -0.854353 0.490736 -0.854313 0.493053 -0.854358 0.487094 0.501965 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2911 9.4055 9.3997 9.4043 8.7980 0.4687 0.4573 0.5042 0.5097 0.5111 8.8473 0.4801 8.8927 0.4840 0.4726 0.4836 8.8544 0.5093 8.8543 0.5069 8.8544 0.5129 0.4980 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7089 -0.4055 -0.3997 -0.4043 -0.7980 0.5313 0.5427 0.4958 0.4903 0.4889 -0.8473 0.5199 -0.8927 0.5160 0.5274 0.5164 -0.8544 0.4907 -0.8543 0.4931 -0.8544 0.4871 0.5020 3.6595 0.9963 1.0016 0.9921 1.8830 0.7416 0.7258 0.7401 0.7448 0.7473 1.7706 0.7215 1.7078 0.7591 0.7407 0.7588 1.7324 0.7444 1.7387 0.7521 1.7335 0.7523 0.7308 3.6595 0.9963 1.0016 0.9921 1.8830 0.7416 0.7258 0.7401 0.7448 0.7473 1.7706 0.7215 1.7078 0.7591 0.7407 0.7588 1.7324 0.7444 1.7387 0.7521 1.7335 0.7523 0.7308 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9385 0.9657 0.9448 0.7312 0.1676 0.2124 0.7231 0.5694 0.5080 0.7404 0.7450 0.7446 0.7150 0.4945 0.5346 0.5387 0.2230 0.2462 0.2191 0.7446 0.7254 0.7414 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008427444 -782.104495115520 1.78634 -0.76409 1.02225 17.94025 -13.32778 4.61247 0.05847 -0.23395 -0.17548 4.72765 12.01672 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1314,-1.536,-.2007;.8986,-2.456,-.4178;-1.3575,-2.1472,-.4475;-.0743,-1.0638,1.1064;.0378,-.3443,-1.0854;-1.0987,.7838,-.8499;1.2925,.4037,-.8199;4.2567,-1.1898,-.345;-.7759,3.6717,1.1266;-3.5241,-.3973,.8863;2.185,.8779,-.5888;1.9945,1.5348,.0988;-1.7924,1.4702,-.6079;-1.2977,2.3047,-.2595;2.8272,.1461,-.1799;-2.352,1.0657,.1542;-.5485,3.5102,.2033;-.8799,4.2827,-.2697;3.6408,-.9052,.3424;3.051,-1.6594,.4707;-3.1257,.3958,1.2643;-2.4638,.0586,1.8802;.0174,-.5719,-2.0247; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.6448835553 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.944e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.025 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1314,-1.536,-.2007;.8986,-2.456,-.4178;-1.3575,-2.1472,-.4475;-.0743,-1.0638,1.1064;.0378,-.3443,-1.0854;-1.0987,.7838,-.8499;1.2925,.4037,-.8199;4.2567,-1.1898,-.345;-.7759,3.6717,1.1266;-3.5241,-.3973,.8863;2.185,.8779,-.5888;1.9945,1.5348,.0988;-1.7924,1.4702,-.6079;-1.2977,2.3047,-.2595;2.8272,.1461,-.1799;-2.352,1.0657,.1542;-.5485,3.5102,.2033;-.8799,4.2827,-.2697;3.6408,-.9052,.3424;3.051,-1.6594,.4707;-3.1257,.3958,1.2643;-2.4638,.0586,1.8802;.0174,-.5719,-2.0247; 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 1631 GEPOL Volume 1069.3877 GEPOL Surface-area 812.6776 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16634893 679.64488356 -1461.81123249 -2423.60098462 961.78975213 -0.16402743 -1559.40241771 777.23606878 2.00634335 46.000076221198 46.000076221198 92.000152442396 -49.262776752857 -4.188110255079 -53.450887007937 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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36.6279 36.7522 37.4075 37.9617 38.9571 39.7997 40.3148 40.5637 44.9244 45.9385 45.9841 46.2118 46.3318 46.6674 46.6884 46.9975 47.1849 47.3803 47.4792 47.6736 47.7199 47.7966 48.0369 48.3732 48.6736 48.8472 49.1306 49.1443 49.6532 49.8132 49.9102 51.6599 52.0439 52.7834 53.2049 55.9403 56.6977 60.9875 64.5978 64.6835 65.0058 66.6100 66.9928 67.7172 68.3402 70.0461 71.5560 71.9943 72.0554 72.1424 73.0089 75.8591 77.3720 78.1533 78.9016 83.5633 87.9591 88.8532 88.9951 270.3245 687.1397 688.4073 691.0771 694.2715 697.0209 697.6224 890.7491 891.5501 899.7983 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.708870 -0.405492 -0.399649 -0.404293 -0.797918 0.531271 0.542719 0.495756 0.490323 0.488887 -0.847410 0.519894 -0.892684 0.516050 0.527449 0.516438 -0.854389 0.490755 -0.854322 0.493062 -0.854375 0.487101 0.501956 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2911 9.4055 9.3996 9.4043 8.7979 0.4687 0.4573 0.5042 0.5097 0.5111 8.8474 0.4801 8.8927 0.4839 0.4726 0.4836 8.8544 0.5092 8.8543 0.5069 8.8544 0.5129 0.4980 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7089 -0.4055 -0.3996 -0.4043 -0.7979 0.5313 0.5427 0.4958 0.4903 0.4889 -0.8474 0.5199 -0.8927 0.5161 0.5274 0.5164 -0.8544 0.4908 -0.8543 0.4931 -0.8544 0.4871 0.5020 3.6595 0.9963 1.0017 0.9921 1.8831 0.7416 0.7258 0.7401 0.7448 0.7473 1.7705 0.7215 1.7078 0.7591 0.7407 0.7588 1.7324 0.7443 1.7387 0.7521 1.7334 0.7522 0.7308 3.6595 0.9963 1.0017 0.9921 1.8831 0.7416 0.7258 0.7401 0.7448 0.7473 1.7705 0.7215 1.7078 0.7591 0.7407 0.7588 1.7324 0.7443 1.7387 0.7521 1.7334 0.7522 0.7308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9385 0.9657 0.9448 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