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:.0744,-1.1406,.6972;1.0184,-2.1765,.6895;-1.1664,-1.6409,1.0825;.491,-.1449,1.5749;-.0195,-.5274,-.661;-1.0546,.7105,-.771;1.2816,-.0367,-1.2246;4.1086,-1.9781,-1.1996;-.5027,2.2623,1.7476;-4.3887,.8906,.4214;2.2065,.2362,-1.5927;2.3978,1.1321,-1.2762;-1.7248,1.4622,-.7689;-1.4725,2.0613,.0323;2.9162,-.4251,-1.1646;-2.6458,1.0387,-.5726;-1.0584,2.8584,1.2306;-.4605,3.5552,.9375;3.7778,-1.3567,-.5383;3.1983,-1.8829,.0305;-3.9544,.38,-.2732;-3.7341,-.4615,.146;-.3667,-1.153,-1.3121; 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 674.2438148768 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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:.0744,-1.1406,.6972;1.0184,-2.1765,.6895;-1.1664,-1.6409,1.0825;.491,-.1449,1.5749;-.0195,-.5274,-.661;-1.0546,.7105,-.771;1.2816,-.0367,-1.2246;4.1086,-1.9781,-1.1996;-.5027,2.2623,1.7476;-4.3887,.8906,.4214;2.2065,.2362,-1.5927;2.3978,1.1321,-1.2762;-1.7248,1.4622,-.7689;-1.4725,2.0613,.0323;2.9162,-.4251,-1.1646;-2.6458,1.0387,-.5726;-1.0584,2.8584,1.2306;-.4605,3.5552,.9375;3.7778,-1.3567,-.5383;3.1983,-1.8829,.0305;-3.9544,.38,-.2732;-3.7341,-.4615,.146;-.3667,-1.153,-1.3121; 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 1618 GEPOL Volume 1057.8062 GEPOL Surface-area 801.7846 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16723223 674.24381488 -1456.41104711 -2412.64333745 956.23229034 -0.16637049 -1559.39121688 777.22398465 2.00636013 46.000003579315 46.000003579315 92.000007158630 -49.260413160708 -4.187990068903 -53.448403229611 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 -681.5858 -681.5834 -681.5307 -532.2994 -531.8589 -531.3747 -531.1544 -531.1431 -531.0288 -192.1139 -35.5989 -34.2943 -34.2555 -32.7004 -32.3439 -31.2569 -31.1200 -30.9441 -30.5239 -17.8469 -17.7464 -17.5278 -17.4949 -17.3218 -16.8681 -16.6656 -16.6244 -16.0278 -15.2493 -15.1310 -14.0235 -13.7373 -13.2709 -13.0054 -12.8894 -12.8523 -12.7442 -12.6537 -12.0790 -11.9765 -11.4973 -11.4730 -11.1751 -11.0083 -10.8775 -10.6955 2.8251 3.3381 3.8191 4.2895 4.6294 5.6651 5.7874 5.8721 6.6102 7.2101 7.7630 7.9599 8.5842 9.0143 9.6786 9.7362 10.5311 11.6869 13.1939 13.4628 14.9415 20.7138 21.3223 21.8072 22.1028 22.7456 23.5216 24.0400 24.1934 24.2677 24.7333 25.7756 25.9361 26.1077 26.1358 26.4989 26.8962 27.7592 28.1229 28.4905 28.8566 29.6660 30.0398 30.3895 30.7699 31.2063 31.3184 31.8754 32.0042 32.0888 32.4675 32.5783 32.9955 33.1119 33.7692 33.9668 34.9524 34.9688 35.3739 36.0914 36.4588 36.7663 37.2242 37.5362 38.2048 39.2436 39.9459 40.3284 40.9596 44.9190 45.9882 46.0508 46.1615 46.3631 46.4673 46.8985 47.0011 47.1940 47.3901 47.4886 47.5992 47.7447 47.8599 48.1617 48.6404 48.6804 48.9613 49.1037 49.1233 49.4932 49.5875 49.8534 51.6916 52.1017 52.4081 53.0623 54.3743 56.0913 60.9766 64.6556 64.7310 64.8662 66.3721 66.9554 67.6347 68.2203 69.8246 71.4569 71.9314 72.0376 72.3645 72.8540 75.7084 77.3222 78.2233 78.9604 83.2951 87.8576 88.8056 88.9804 270.3286 687.1754 688.7413 691.0608 694.2724 696.8150 697.7273 890.6713 891.0661 899.3659 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 0.717046 -0.406897 -0.399341 -0.399812 -0.796538 0.528288 0.540957 0.496468 0.484854 0.489763 -0.846564 0.522208 -0.889220 0.513724 0.526833 0.514456 -0.856270 0.489551 -0.855493 0.490587 -0.854335 0.487838 0.501898 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 4.2830 9.4069 9.3993 9.3998 8.7965 0.4717 0.4590 0.5035 0.5151 0.5102 8.8466 0.4778 8.8892 0.4863 0.4732 0.4855 8.8563 0.5104 8.8555 0.5094 8.8543 0.5122 0.4981 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 0.7170 -0.4069 -0.3993 -0.3998 -0.7965 0.5283 0.5410 0.4965 0.4849 0.4898 -0.8466 0.5222 -0.8892 0.5137 0.5268 0.5145 -0.8563 0.4896 -0.8555 0.4906 -0.8543 0.4878 0.5019 3.6424 0.9946 1.0011 1.0000 1.8835 0.7452 0.7282 0.7396 0.7569 0.7454 1.7720 0.7173 1.7144 0.7611 0.7408 0.7602 1.7281 0.7455 1.7372 0.7586 1.7309 0.7496 0.7300 3.6424 0.9946 1.0011 1.0000 1.8835 0.7452 0.7282 0.7396 0.7569 0.7454 1.7720 0.7173 1.7144 0.7611 0.7408 0.7602 1.7281 0.7455 1.7372 0.7586 1.7309 0.7496 0.7300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9243 0.9627 0.9490 0.7361 0.1682 0.2071 0.7227 0.5723 0.5160 0.7398 0.7390 0.7457 0.7155 0.4888 0.5375 0.5363 0.2232 0.2523 0.2236 0.7462 0.7194 0.7434 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 -0.008260666 -782.104516635452 -0.77837 1.70027 0.92190 11.57121 -9.15966 2.41155 -8.85972 6.58970 -2.27002 3.43780 8.73819 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:.0736,-1.1416,.6973;1.0159,-2.1788,.6891;-1.168,-1.6405,1.0832;.4919,-.1465,1.575;-.0205,-.5278,-.6604;-1.0538,.7103,-.7686;1.2802,-.0372,-1.2238;4.1071,-1.977,-1.2037;-.5027,2.2665,1.7501;-4.3885,.8903,.4176;2.2053,.2357,-1.5918;2.3959,1.1329,-1.2767;-1.723,1.4625,-.7677;-1.4725,2.0612,.0341;2.9143,-.4248,-1.1612;-2.6444,1.0389,-.5746;-1.0583,2.8609,1.2309;-.4599,3.5576,.9357;3.7786,-1.3567,-.5405;3.2033,-1.8837,.0309;-3.9523,.3783,-.2744;-3.7353,-.4629,.1467;-.3652,-1.1543,-1.3123; 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 674.2113470767 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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:.0736,-1.1416,.6973;1.0159,-2.1788,.6891;-1.168,-1.6405,1.0832;.4919,-.1465,1.575;-.0205,-.5278,-.6604;-1.0538,.7103,-.7686;1.2802,-.0372,-1.2238;4.1071,-1.977,-1.2037;-.5027,2.2665,1.7501;-4.3885,.8903,.4176;2.2053,.2357,-1.5918;2.3959,1.1329,-1.2767;-1.723,1.4625,-.7677;-1.4725,2.0612,.0341;2.9143,-.4248,-1.1612;-2.6444,1.0389,-.5746;-1.0583,2.8609,1.2309;-.4599,3.5576,.9357;3.7786,-1.3567,-.5405;3.2033,-1.8837,.0309;-3.9523,.3783,-.2744;-3.7353,-.4629,.1467;-.3652,-1.1543,-1.3123; 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 1618 GEPOL Volume 1058.0417 GEPOL Surface-area 802.2786 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16715322 674.21134708 -1456.37850030 -2412.58781007 956.20930977 -0.16634611 -1559.39078973 777.22363651 2.00636048 46.000006965446 46.000006965446 92.000013930892 -49.260537289882 -4.187994179581 -53.448531469462 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 -681.5822 -681.5784 -681.5261 -532.2887 -531.8554 -531.3838 -531.1562 -531.1383 -531.0311 -192.1123 -35.5958 -34.2910 -34.2525 -32.6933 -32.3450 -31.2638 -31.1171 -30.9424 -30.5245 -17.8404 -17.7430 -17.5294 -17.4940 -17.3233 -16.8754 -16.6572 -16.6283 -16.0266 -15.2464 -15.1280 -14.0226 -13.7378 -13.2695 -13.0051 -12.8878 -12.8497 -12.7418 -12.6512 -12.0763 -11.9738 -11.4970 -11.4705 -11.1785 -11.0059 -10.8765 -10.6957 2.8255 3.3373 3.8173 4.2871 4.6271 5.6629 5.7880 5.8698 6.6132 7.2080 7.7602 7.9609 8.5806 9.0220 9.6885 9.7369 10.5317 11.6887 13.1985 13.4579 14.9425 20.7132 21.3277 21.8092 22.1084 22.7438 23.5196 24.0343 24.1902 24.2691 24.7297 25.7778 25.9394 26.1036 26.1365 26.4970 26.8928 27.7542 28.1203 28.4877 28.8538 29.6666 30.0397 30.3918 30.7758 31.2055 31.3177 31.8645 32.0010 32.0845 32.4695 32.5799 33.0005 33.1114 33.7707 33.9680 34.9512 34.9739 35.3754 36.0997 36.4651 36.7701 37.2189 37.5243 38.2005 39.2220 39.9437 40.3286 40.9352 44.9210 45.9936 46.0544 46.1601 46.3657 46.4692 46.8976 47.0051 47.1897 47.3941 47.4846 47.6013 47.7464 47.8605 48.1562 48.6381 48.6750 48.9593 49.1043 49.1222 49.4962 49.5924 49.8563 51.6918 52.1057 52.4082 53.0666 54.3803 56.0930 60.9825 64.6576 64.7290 64.8592 66.3761 66.9595 67.6207 68.2200 69.8313 71.4582 71.9412 72.0339 72.3620 72.8678 75.7193 77.3520 78.2242 78.9762 83.2980 87.8543 88.8038 88.9825 270.3289 687.1748 688.7334 691.0519 694.2831 696.8368 697.7344 890.6770 891.0683 899.3700 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 0.716894 -0.406787 -0.399657 -0.399835 -0.796466 0.528373 0.540885 0.496525 0.484859 0.489716 -0.846617 0.522252 -0.889246 0.513714 0.526883 0.514486 -0.856240 0.489601 -0.855413 0.490678 -0.854400 0.487847 0.501949 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 4.2831 9.4068 9.3997 9.3998 8.7965 0.4716 0.4591 0.5035 0.5151 0.5103 8.8466 0.4777 8.8892 0.4863 0.4731 0.4855 8.8562 0.5104 8.8554 0.5093 8.8544 0.5122 0.4981 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 0.7169 -0.4068 -0.3997 -0.3998 -0.7965 0.5284 0.5409 0.4965 0.4849 0.4897 -0.8466 0.5223 -0.8892 0.5137 0.5269 0.5145 -0.8562 0.4896 -0.8554 0.4907 -0.8544 0.4878 0.5019 3.6427 0.9946 1.0007 0.9999 1.8836 0.7451 0.7283 0.7396 0.7568 0.7454 1.7719 0.7172 1.7144 0.7612 0.7406 0.7602 1.7281 0.7455 1.7373 0.7584 1.7308 0.7496 0.7300 3.6427 0.9946 1.0007 0.9999 1.8836 0.7451 0.7283 0.7396 0.7568 0.7454 1.7719 0.7172 1.7144 0.7612 0.7406 0.7602 1.7281 0.7455 1.7373 0.7584 1.7308 0.7496 0.7300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9249 0.9623 0.9492 0.7361 0.1683 0.2072 0.7226 0.5722 0.5160 0.7398 0.7391 0.7457 0.7154 0.4887 0.5375 0.5365 0.2232 0.2522 0.2234 0.7461 0.7197 0.7434 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 -0.008258836 -782.104485823444 -0.77192 1.69472 0.92281 11.58280 -9.16564 2.41715 -8.86078 6.59061 -2.27016 3.44207 8.74904 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:.0724,-1.1435,.6982;1.0142,-2.1804,.689;-1.1696,-1.6432,1.085;.4907,-.1484,1.5757;-.0232,-.5291,-.6589;-1.0538,.7089,-.7667;1.277,-.0371,-1.2211;4.1107,-1.9739,-1.2053;-.502,2.2736,1.7515;-4.388,.8867,.4142;2.2014,.2362,-1.5908;2.3953,1.1317,-1.2706;-1.7208,1.4629,-.766;-1.4665,2.0643,.0323;2.9093,-.43,-1.1667;-2.642,1.0411,-.5695;-1.0583,2.8659,1.2306;-.4606,3.5644,.9358;3.7779,-1.355,-.5431;3.2058,-1.8846,.0283;-3.9502,.3762,-.2774;-3.7351,-.4659,.1424;-.3632,-1.1575,-1.3119; 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 674.1655887949 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 0.006 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 0.021 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:.0724,-1.1435,.6982;1.0142,-2.1804,.689;-1.1696,-1.6432,1.085;.4907,-.1484,1.5757;-.0232,-.5291,-.6589;-1.0538,.7089,-.7667;1.277,-.0371,-1.2211;4.1107,-1.9739,-1.2053;-.502,2.2736,1.7515;-4.388,.8867,.4142;2.2014,.2362,-1.5908;2.3953,1.1317,-1.2706;-1.7208,1.4629,-.766;-1.4665,2.0643,.0323;2.9093,-.43,-1.1667;-2.642,1.0411,-.5695;-1.0583,2.8659,1.2306;-.4606,3.5644,.9358;3.7779,-1.355,-.5431;3.2058,-1.8846,.0283;-3.9502,.3762,-.2774;-3.7351,-.4659,.1424;-.3632,-1.1575,-1.3119; 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 1621 GEPOL Volume 1058.1187 GEPOL Surface-area 802.6975 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16711744 674.16558879 -1456.33270623 -2412.50569754 956.17299131 -0.16642344 -1559.39154146 777.22442402 2.00635942 46.000010872223 46.000010872223 92.000021744445 -49.260629135073 -4.188007563480 -53.448636698553 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 -681.5874 -681.5806 -681.5183 -532.2954 -531.8579 -531.3757 -531.1473 -531.1410 -531.0340 -192.1108 -35.5945 -34.2901 -34.2504 -32.6900 -32.3482 -31.2665 -31.1149 -30.9413 -30.5262 -17.8389 -17.7409 -17.5342 -17.4932 -17.3272 -16.8786 -16.6511 -16.6289 -16.0263 -15.2448 -15.1267 -14.0237 -13.7384 -13.2689 -13.0029 -12.8836 -12.8479 -12.7404 -12.6495 -12.0750 -11.9735 -11.4971 -11.4701 -11.1795 -11.0063 -10.8767 -10.6973 2.8256 3.3377 3.8145 4.2860 4.6253 5.6613 5.7908 5.8684 6.6140 7.2046 7.7608 7.9593 8.5769 9.0276 9.6912 9.7394 10.5331 11.6910 13.2055 13.4498 14.9424 20.7156 21.3161 21.8169 22.1054 22.7440 23.5221 24.0366 24.1834 24.2729 24.7281 25.7812 25.9431 26.0972 26.1392 26.5040 26.9019 27.7576 28.1280 28.4763 28.8469 29.6617 30.0396 30.3903 30.7847 31.2076 31.3139 31.8690 32.0007 32.0887 32.4711 32.5773 33.0000 33.1091 33.7709 33.9689 34.9480 34.9733 35.3721 36.0933 36.4671 36.7711 37.2153 37.5081 38.1926 39.2072 39.9370 40.3243 40.9149 44.9243 45.9934 46.0579 46.1574 46.3645 46.4685 46.8955 47.0090 47.1871 47.3930 47.4802 47.5977 47.7463 47.8589 48.1498 48.6480 48.6861 48.9643 49.1048 49.1319 49.4949 49.5996 49.8536 51.6954 52.1063 52.4149 53.0641 54.3832 56.0891 60.9890 64.6627 64.7462 64.8651 66.3777 66.9643 67.6053 68.1886 69.8370 71.4553 71.9534 72.0296 72.3630 72.8861 75.7488 77.3761 78.2153 78.9767 83.2980 87.8511 88.8002 88.9844 270.3304 687.1733 688.7394 691.0568 694.2945 696.8460 697.7399 890.6776 891.0669 899.3692 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 0.716755 -0.406439 -0.400242 -0.399851 -0.796368 0.528562 0.540911 0.496520 0.484884 0.489649 -0.846850 0.522359 -0.889303 0.513735 0.526874 0.514526 -0.856257 0.489638 -0.855190 0.490710 -0.854418 0.487765 0.502032 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 4.2832 9.4064 9.4002 9.3999 8.7964 0.4714 0.4591 0.5035 0.5151 0.5104 8.8468 0.4776 8.8893 0.4863 0.4731 0.4855 8.8563 0.5104 8.8552 0.5093 8.8544 0.5122 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 0.7168 -0.4064 -0.4002 -0.3999 -0.7964 0.5286 0.5409 0.4965 0.4849 0.4896 -0.8468 0.5224 -0.8893 0.5137 0.5269 0.5145 -0.8563 0.4896 -0.8552 0.4907 -0.8544 0.4878 0.5020 3.6430 0.9950 0.9998 0.9998 1.8838 0.7449 0.7282 0.7396 0.7567 0.7454 1.7715 0.7172 1.7142 0.7612 0.7406 0.7602 1.7282 0.7455 1.7376 0.7582 1.7307 0.7497 0.7299 3.6430 0.9950 0.9998 0.9998 1.8838 0.7449 0.7282 0.7396 0.7567 0.7454 1.7715 0.7172 1.7142 0.7612 0.7406 0.7602 1.7282 0.7455 1.7376 0.7582 1.7307 0.7497 0.7299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9257 0.9615 0.9494 0.7362 0.1683 0.2073 0.7226 0.5719 0.5158 0.7398 0.7393 0.7458 0.7153 0.4886 0.5376 0.5367 0.2231 0.2523 0.2232 0.7461 0.7200 0.7435 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 -0.008256665 -782.104489458662 -0.75237 1.69307 0.94070 11.59699 -9.18083 2.41616 -8.86636 6.59736 -2.26900 3.44545 8.75764 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:.0724,-1.1435,.6982;1.0142,-2.1804,.689;-1.1696,-1.6432,1.085;.4907,-.1484,1.5757;-.0232,-.5291,-.6589;-1.0538,.7089,-.7667;1.277,-.0371,-1.2211;4.1107,-1.9739,-1.2053;-.502,2.2736,1.7515;-4.388,.8867,.4142;2.2014,.2362,-1.5908;2.3953,1.1317,-1.2706;-1.7208,1.4629,-.766;-1.4665,2.0643,.0323;2.9093,-.43,-1.1667;-2.642,1.0411,-.5695;-1.0583,2.8659,1.2306;-.4606,3.5644,.9358;3.7779,-1.355,-.5431;3.2058,-1.8846,.0283;-3.9502,.3762,-.2774;-3.7351,-.4659,.1424;-.3632,-1.1575,-1.3119; 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 674.1655887949 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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:.0724,-1.1435,.6982;1.0142,-2.1804,.689;-1.1696,-1.6432,1.085;.4907,-.1484,1.5757;-.0232,-.5291,-.6589;-1.0538,.7089,-.7667;1.277,-.0371,-1.2211;4.1107,-1.9739,-1.2053;-.502,2.2736,1.7515;-4.388,.8867,.4142;2.2014,.2362,-1.5908;2.3953,1.1317,-1.2706;-1.7208,1.4629,-.766;-1.4665,2.0643,.0323;2.9093,-.43,-1.1667;-2.642,1.0411,-.5695;-1.0583,2.8659,1.2306;-.4606,3.5644,.9358;3.7779,-1.355,-.5431;3.2058,-1.8846,.0283;-3.9502,.3762,-.2774;-3.7351,-.4659,.1424;-.3632,-1.1575,-1.3119; 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 1621 GEPOL Volume 1058.1187 GEPOL Surface-area 802.6975 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16716763 674.16558879 -1456.33275643 -2412.50588050 956.17312407 -0.16642800 -1559.39212177 777.22495414 2.00635879 46.000010872964 46.000010872964 92.000021745928 -49.260582539102 -4.188005083786 -53.448587622888 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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36.7712 37.2151 37.5079 38.1925 39.2073 39.9374 40.3244 40.9151 44.9244 45.9934 46.0587 46.1580 46.3653 46.4688 46.8955 47.0089 47.1865 47.3915 47.4798 47.5967 47.7448 47.8576 48.1497 48.6463 48.6858 48.9641 49.1048 49.1318 49.4952 49.6008 49.8535 51.6951 52.1061 52.4142 53.0638 54.3830 56.0893 60.9892 64.6616 64.7458 64.8635 66.3778 66.9642 67.6054 68.1883 69.8373 71.4558 71.9530 72.0279 72.3621 72.8865 75.7490 77.3772 78.2162 78.9771 83.2982 87.8510 88.7997 88.9849 270.3306 687.1710 688.7373 691.0515 694.2942 696.8460 697.7447 890.6784 891.0646 899.3686 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 0.716720 -0.406314 -0.400419 -0.399830 -0.796399 0.528647 0.540926 0.496559 0.484910 0.489649 -0.846906 0.522345 -0.889264 0.513714 0.526871 0.514446 -0.856281 0.489651 -0.855139 0.490718 -0.854413 0.487763 0.502045 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 4.2833 9.4063 9.4004 9.3998 8.7964 0.4714 0.4591 0.5034 0.5151 0.5104 8.8469 0.4777 8.8893 0.4863 0.4731 0.4856 8.8563 0.5103 8.8551 0.5093 8.8544 0.5122 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 0.7167 -0.4063 -0.4004 -0.3998 -0.7964 0.5286 0.5409 0.4966 0.4849 0.4896 -0.8469 0.5223 -0.8893 0.5137 0.5269 0.5144 -0.8563 0.4897 -0.8551 0.4907 -0.8544 0.4878 0.5020 3.6431 0.9952 0.9996 0.9998 1.8837 0.7448 0.7281 0.7396 0.7566 0.7454 1.7714 0.7172 1.7142 0.7613 0.7406 0.7602 1.7282 0.7455 1.7377 0.7582 1.7307 0.7497 0.7299 3.6431 0.9952 0.9996 0.9998 1.8837 0.7448 0.7281 0.7396 0.7566 0.7454 1.7714 0.7172 1.7142 0.7613 0.7406 0.7602 1.7282 0.7455 1.7377 0.7582 1.7307 0.7497 0.7299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9260 0.9613 0.9495 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