Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.8302,-3.2346,-.2955;-1.0875,-3.3398,1.1557;2.5964,-1.6437,.1206;-2.1647,2.1668,1.3726;-2.0474,1.2246,1.1435;-.3605,-.1612,-1.7861;-.7242,-.2042,-.8682;-1.3266,2.3913,1.8156;-.9634,.4433,-2.2778;-1.8374,-3.1001,.563;-2.5991,-3.5958,.8788;2.9121,-.7802,.4455;2.6547,-.1385,-.2435;1.1256,3.4314,-.2177;1.457,2.6263,-.666;.2082,3.5277,-.5332;-1.6085,3.4115,-.9378;-1.8804,2.963,-.0968;-2.0902,4.2445,-.9567;.9036,-.2329,2.2319;1.6467,-.4179,1.6152;.8716,.7406,2.3138;.4026,-3.5329,2.035;.4928,-2.6632,2.4391;.9927,-3.4947,1.2526;-1.9644,1.6709,-3.006;-1.8888,2.3416,-2.2929;-1.4244,2.019,-3.7222;.5232,2.5155,2.2247;.8705,3.1174,2.8898;.8105,2.879,1.3486;-.3462,-2.9586,-1.8471;-.3691,-1.9896,-1.972;-.979,-3.1143,-1.124;1.9496,1.0734,-1.387;2.4046,1.1577,-2.2309;1.088,.6212,-1.5886;-1.3238,-.3941,.719;-1.6615,-1.3122,.7295;1.0735,-3.154,-.9297;-.5073,-.4,1.2783;2.3693,-3.9658,-.6132; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1296.8965225887 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 3.021e-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 0.012 sec Total time needed 0.027 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.8302,-3.2346,-.2955;-1.0875,-3.3398,1.1557;2.5964,-1.6437,.1206;-2.1647,2.1668,1.3726;-2.0474,1.2246,1.1435;-.3605,-.1612,-1.7861;-.7242,-.2042,-.8682;-1.3266,2.3913,1.8156;-.9634,.4433,-2.2778;-1.8374,-3.1001,.563;-2.5991,-3.5958,.8788;2.9121,-.7802,.4455;2.6547,-.1385,-.2435;1.1256,3.4314,-.2177;1.457,2.6263,-.666;.2082,3.5277,-.5332;-1.6085,3.4115,-.9378;-1.8804,2.963,-.0968;-2.0902,4.2445,-.9567;.9036,-.2329,2.2319;1.6467,-.4179,1.6152;.8716,.7406,2.3138;.4026,-3.5329,2.035;.4928,-2.6632,2.4391;.9927,-3.4947,1.2526;-1.9644,1.6709,-3.006;-1.8888,2.3416,-2.2929;-1.4244,2.019,-3.7222;.5232,2.5155,2.2247;.8705,3.1174,2.8898;.8105,2.879,1.3486;-.3462,-2.9586,-1.8471;-.3691,-1.9896,-1.972;-.979,-3.1143,-1.124;1.9496,1.0734,-1.387;2.4046,1.1577,-2.2309;1.088,.6212,-1.5886;-1.3238,-.3941,.719;-1.6615,-1.3122,.7295;1.0735,-3.154,-.9297;-.5073,-.4,1.2783;2.3693,-3.9658,-.6132; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2976 GEPOL Volume 1599.3899 GEPOL Surface-area 1225.5816 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05707285 1296.89652259 -2364.95359544 -4059.35232201 1694.39872658 -0.08852385 -2129.33020130 1061.27312845 2.00639227 70.000013765628 70.000013765628 140.000027531257 -70.152000937960 -6.268083721929 -76.420084659889 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 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24.0557 24.1579 24.5800 24.7013 24.8888 25.0700 25.1730 25.3813 25.5438 25.5849 25.7769 26.0772 26.5266 26.7688 26.9442 27.1871 27.2978 27.5093 27.8842 27.9916 28.0755 28.2975 28.6968 28.8894 29.2041 29.5349 29.8547 29.9808 30.1453 30.5814 30.5923 30.8825 31.1976 31.3019 31.6513 31.8294 32.2329 32.3629 32.4673 32.9050 32.9706 33.1614 33.3458 33.5338 33.6435 33.8299 33.9390 34.0596 34.4670 34.9546 35.3285 36.8186 37.3498 37.5147 37.9008 38.4494 38.7576 39.3314 39.6653 40.8731 41.3793 46.2400 46.9118 47.6587 47.9857 48.1230 48.1719 48.2218 48.2650 48.3238 48.3406 48.3827 48.4206 48.4600 48.5150 48.5270 48.5738 48.6104 48.6302 48.6742 48.6906 48.6994 48.7453 48.7919 48.8066 48.8460 48.9342 49.0212 49.0240 49.0875 49.1077 49.1573 49.1979 49.2483 49.4789 49.5524 49.7910 50.1602 50.1970 50.5975 51.6265 52.2625 52.6117 52.7815 53.0326 53.2626 53.3607 53.5140 53.9113 54.0346 54.2864 54.5752 54.9879 55.2958 55.5031 56.0711 56.2975 67.8668 68.1201 68.6492 68.8150 69.2125 69.5309 69.6911 69.9135 69.9923 70.6203 70.7547 71.2538 71.9531 72.9494 73.7784 74.1465 74.2756 74.4078 74.6194 74.7885 75.1053 75.2067 75.3484 75.4290 75.5138 75.8705 75.9123 76.5390 686.7670 687.9077 689.4502 691.2653 692.4075 693.0550 693.9380 694.5956 695.0926 695.8387 696.1125 696.3841 697.0281 697.4497 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.898153 0.465398 0.454157 -0.934536 0.459532 -0.942542 0.466425 0.451188 0.462150 -0.898873 0.469913 -0.950257 0.452091 -0.944996 0.457482 0.450915 -0.898132 0.469674 0.469262 -0.951292 0.448967 0.456228 -0.913909 0.453300 0.462407 -0.912513 0.464516 0.459224 -0.903155 0.465954 0.465288 -0.934234 0.456488 0.453580 -0.899817 0.467801 0.475238 -0.938094 0.464492 0.467770 0.460926 0.470136 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8982 0.5346 0.5458 8.9345 0.5405 8.9425 0.5336 0.5488 0.5378 8.8989 0.5301 8.9503 0.5479 8.9450 0.5425 0.5491 8.8981 0.5303 0.5307 8.9513 0.5510 0.5438 8.9139 0.5467 0.5376 8.9125 0.5355 0.5408 8.9032 0.5340 0.5347 8.9342 0.5435 0.5464 8.8998 0.5322 0.5248 8.9381 0.5355 0.5322 0.5391 0.5299 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8982 0.4654 0.4542 -0.9345 0.4595 -0.9425 0.4664 0.4512 0.4622 -0.8989 0.4699 -0.9503 0.4521 -0.9450 0.4575 0.4509 -0.8981 0.4697 0.4693 -0.9513 0.4490 0.4562 -0.9139 0.4533 0.4624 -0.9125 0.4645 0.4592 -0.9032 0.4660 0.4653 -0.9342 0.4565 0.4536 -0.8998 0.4678 0.4752 -0.9381 0.4645 0.4678 0.4609 0.4701 1.6889 0.8076 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0.1109 0.1346 0.6869 0.1673 0.1318 0.6779 0.6952 0.1814 0.1374 0.1229 0.6228 0.7631 0.1410 0.6604 0.6822 0.1771 0.1296 0.7607 0.6714 0.6652 0.7747 0.7658 0.6257 0.6877 0.7021 0.1803 0.7642 0.6159 0.6693 0.6323 0 2 0 24 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.018947489 -1067.937939506634 -0.07960 -0.19886 -0.27846 0.92710 -0.05606 0.87103 -1.13539 -0.23664 -1.37203 1.64885 4.19104 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.8308,-3.233,-.2974;-1.0898,-3.3445,1.1531;2.5945,-1.6426,.1163;-2.1657,2.1687,1.3744;-2.0475,1.2259,1.1481;-.3575,-.1606,-1.7836;-.7215,-.2029,-.8658;-1.3271,2.3935,1.8167;-.9613,.4423,-2.2761;-1.8399,-3.1,.5626;-2.6033,-3.5915,.8808;2.9119,-.7811,.4455;2.6563,-.1383,-.2438;1.1251,3.4329,-.2192;1.4587,2.6277,-.6658;.2078,3.5241,-.5365;-1.6087,3.41,-.9386;-1.8809,2.9606,-.0982;-2.0923,4.242,-.9574;.9067,-.2301,2.2343;1.6475,-.4202,1.6164;.875,.7439,2.3097;.3994,-3.5377,2.0315;.4892,-2.6708,2.4425;.9912,-3.4924,1.2509;-1.9647,1.6666,-3.0052;-1.8924,2.338,-2.2925;-1.4254,2.0174,-3.7208;.5227,2.5164,2.2249;.8677,3.1207,2.8889;.809,2.88,1.3488;-.3462,-2.9579,-1.8493;-.3678,-1.9885,-1.9688;-.9798,-3.1155,-1.1273;1.9538,1.0751,-1.3864;2.4082,1.157,-2.2309;1.0928,.6222,-1.5874;-1.3237,-.3923,.7204;-1.6598,-1.3109,.7306;1.0737,-3.1539,-.9309;-.5084,-.3987,1.2812;2.3703,-3.9635,-.6158; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1296.6729569238 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 3.024e-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 0.012 sec Total time needed 0.027 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.8308,-3.233,-.2974;-1.0898,-3.3445,1.1531;2.5945,-1.6426,.1163;-2.1657,2.1687,1.3744;-2.0475,1.2259,1.1481;-.3575,-.1606,-1.7836;-.7215,-.2029,-.8658;-1.3271,2.3935,1.8167;-.9613,.4423,-2.2761;-1.8399,-3.1,.5626;-2.6033,-3.5915,.8808;2.9119,-.7811,.4455;2.6563,-.1383,-.2438;1.1251,3.4329,-.2192;1.4587,2.6277,-.6658;.2078,3.5241,-.5365;-1.6087,3.41,-.9386;-1.8809,2.9606,-.0982;-2.0923,4.242,-.9574;.9067,-.2301,2.2343;1.6475,-.4202,1.6164;.875,.7439,2.3097;.3994,-3.5377,2.0315;.4892,-2.6708,2.4425;.9912,-3.4924,1.2509;-1.9647,1.6666,-3.0052;-1.8924,2.338,-2.2925;-1.4254,2.0174,-3.7208;.5227,2.5164,2.2249;.8677,3.1207,2.8889;.809,2.88,1.3488;-.3462,-2.9579,-1.8493;-.3678,-1.9885,-1.9688;-.9798,-3.1155,-1.1273;1.9538,1.0751,-1.3864;2.4082,1.157,-2.2309;1.0928,.6222,-1.5874;-1.3237,-.3923,.7204;-1.6598,-1.3109,.7306;1.0737,-3.1539,-.9309;-.5084,-.3987,1.2812;2.3703,-3.9635,-.6158; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2979 GEPOL Volume 1599.6414 GEPOL Surface-area 1226.2909 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05695799 1296.67295692 -2364.72991491 -4058.89506917 1694.16515426 -0.08873017 -2129.32930193 1061.27234394 2.00639291 70.000010608541 70.000010608541 140.000021217082 -70.151923657378 -6.267978748384 -76.419902405763 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 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69.9844 70.6341 70.7626 71.2534 71.9779 72.9478 73.7828 74.1423 74.2766 74.3996 74.6138 74.7812 75.0932 75.1792 75.3427 75.3976 75.4920 75.8564 75.8852 76.5361 686.7685 687.9047 689.4491 691.2618 692.4035 693.0536 693.9362 694.6032 695.0853 695.8305 696.1142 696.3814 697.0324 697.4444 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.898157 0.465408 0.454164 -0.934427 0.459474 -0.942584 0.466412 0.451138 0.462160 -0.898980 0.469769 -0.950291 0.451964 -0.945001 0.457400 0.450843 -0.898041 0.469608 0.469267 -0.951615 0.448770 0.456080 -0.913523 0.453351 0.462464 -0.912381 0.464483 0.459246 -0.902992 0.466077 0.465281 -0.934056 0.456445 0.453454 -0.899673 0.467852 0.475219 -0.937806 0.464428 0.467804 0.460749 0.470216 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8982 0.5346 0.5458 8.9344 0.5405 8.9426 0.5336 0.5489 0.5378 8.8990 0.5302 8.9503 0.5480 8.9450 0.5426 0.5492 8.8980 0.5304 0.5307 8.9516 0.5512 0.5439 8.9135 0.5466 0.5375 8.9124 0.5355 0.5408 8.9030 0.5339 0.5347 8.9341 0.5436 0.5465 8.8997 0.5321 0.5248 8.9378 0.5356 0.5322 0.5393 0.5298 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8982 0.4654 0.4542 -0.9344 0.4595 -0.9426 0.4664 0.4511 0.4622 -0.8990 0.4698 -0.9503 0.4520 -0.9450 0.4574 0.4508 -0.8980 0.4696 0.4693 -0.9516 0.4488 0.4561 -0.9135 0.4534 0.4625 -0.9124 0.4645 0.4592 -0.9030 0.4661 0.4653 -0.9341 0.4564 0.4535 -0.8997 0.4679 0.4752 -0.9378 0.4644 0.4678 0.4607 0.4702 1.6889 0.8075 0.8158 1.6156 0.8102 1.6479 0.8065 0.8172 0.8152 1.6833 0.7652 1.5894 0.8199 1.6000 0.8148 0.8191 1.6902 0.8058 0.7645 1.5953 0.8293 0.8141 1.6315 0.7908 0.8093 1.6332 0.8079 0.7732 1.6761 0.7678 0.8108 1.6153 0.8147 0.8142 1.6908 0.7658 0.7984 1.6490 0.8088 0.8083 0.8153 0.7637 1.6889 0.8075 0.8158 1.6156 0.8102 1.6479 0.8065 0.8172 0.8152 1.6833 0.7652 1.5894 0.8199 1.6000 0.8148 0.8191 1.6902 0.8058 0.7645 1.5953 0.8293 0.8141 1.6315 0.7908 0.8093 1.6332 0.8079 0.7732 1.6761 0.7678 0.8108 1.6153 0.8147 0.8142 1.6908 0.7658 0.7984 1.6490 0.8088 0.8083 0.8153 0.7637 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1238 0.1376 0.6253 0.7619 0.6406 0.1634 0.6910 0.6900 0.7007 0.1795 0.1218 0.6346 0.6489 0.1276 0.1760 0.1664 0.1165 0.1647 0.7623 0.1104 0.1346 0.6870 0.1673 0.1318 0.6781 0.6952 0.1812 0.1373 0.1230 0.6230 0.7631 0.1409 0.6607 0.6822 0.1768 0.1298 0.7612 0.6716 0.6654 0.7747 0.7658 0.6260 0.6876 0.7027 0.1802 0.7642 0.6163 0.6694 0.6329 0 2 0 24 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.018941102 -1067.937907186898 -0.08632 -0.19889 -0.28521 0.92148 -0.05579 0.86569 -1.13323 -0.23716 -1.37039 1.64582 4.18335 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.8313,-3.2304,-.2987;-1.0958,-3.3425,1.1552;2.5954,-1.6432,.1159;-2.1678,2.1705,1.3782;-2.0483,1.2282,1.1506;-.3533,-.1604,-1.78;-.7176,-.202,-.8623;-1.3283,2.3947,1.8191;-.958,.4411,-2.273;-1.844,-3.0997,.5617;-2.6085,-3.5889,.8809;2.9142,-.7818,.4451;2.6576,-.1408,-.2457;1.1248,3.4342,-.2213;1.4577,2.6293,-.669;.2071,3.5238,-.5379;-1.6099,3.406,-.939;-1.8818,2.9605,-.0965;-2.0932,4.2382,-.9598;.9116,-.2271,2.2353;1.6511,-.413,1.6149;.8758,.7465,2.3139;.3943,-3.5451,2.0286;.4863,-2.6785,2.4397;.9852,-3.5,1.2474;-1.967,1.66,-3.0037;-1.8936,2.3325,-2.2923;-1.4282,2.0107,-3.7199;.5213,2.5182,2.2246;.866,3.1242,2.8874;.8079,2.8807,1.3486;-.3457,-2.9569,-1.8517;-.3681,-1.9873,-1.9697;-.9802,-3.1151,-1.1309;1.9603,1.0765,-1.3855;2.4136,1.1569,-2.2308;1.099,.6246,-1.5861;-1.3235,-.3904,.7234;-1.6584,-1.3094,.7339;1.0755,-3.1494,-.9331;-.5073,-.3979,1.2821;2.3712,-3.9595,-.6193; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1296.3222225784 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 3.031e-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 0.012 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.8313,-3.2304,-.2987;-1.0958,-3.3425,1.1552;2.5954,-1.6432,.1159;-2.1678,2.1705,1.3782;-2.0483,1.2282,1.1506;-.3533,-.1604,-1.78;-.7176,-.202,-.8623;-1.3283,2.3947,1.8191;-.958,.4411,-2.273;-1.844,-3.0997,.5617;-2.6085,-3.5889,.8809;2.9142,-.7818,.4451;2.6576,-.1408,-.2457;1.1248,3.4342,-.2213;1.4577,2.6293,-.669;.2071,3.5238,-.5379;-1.6099,3.406,-.939;-1.8818,2.9605,-.0965;-2.0932,4.2382,-.9598;.9116,-.2271,2.2353;1.6511,-.413,1.6149;.8758,.7465,2.3139;.3943,-3.5451,2.0286;.4863,-2.6785,2.4397;.9852,-3.5,1.2474;-1.967,1.66,-3.0037;-1.8936,2.3325,-2.2923;-1.4282,2.0107,-3.7199;.5213,2.5182,2.2246;.866,3.1242,2.8874;.8079,2.8807,1.3486;-.3457,-2.9569,-1.8517;-.3681,-1.9873,-1.9697;-.9802,-3.1151,-1.1309;1.9603,1.0765,-1.3855;2.4136,1.1569,-2.2308;1.099,.6246,-1.5861;-1.3235,-.3904,.7234;-1.6584,-1.3094,.7339;1.0755,-3.1494,-.9331;-.5073,-.3979,1.2821;2.3712,-3.9595,-.6193; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2979 GEPOL Volume 1599.9887 GEPOL Surface-area 1226.9830 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05686375 1296.32222258 -2364.37908633 -4058.18178683 1693.80270051 -0.08906029 -2129.32889429 1061.27203054 2.00639311 70.000012531548 70.000012531548 140.000025063096 -70.151713940312 -6.267804838741 -76.419518779053 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 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8980 0.5346 0.5459 8.9344 0.5406 8.9425 0.5337 0.5489 0.5379 8.8992 0.5303 8.9504 0.5481 8.9450 0.5427 0.5492 8.8980 0.5304 0.5307 8.9520 0.5513 0.5440 8.9133 0.5465 0.5375 8.9123 0.5355 0.5408 8.9027 0.5339 0.5348 8.9339 0.5435 0.5467 8.8995 0.5321 0.5248 8.9375 0.5356 0.5322 0.5393 0.5298 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8980 0.4654 0.4541 -0.9344 0.4594 -0.9425 0.4663 0.4511 0.4621 -0.8992 0.4697 -0.9504 0.4519 -0.9450 0.4573 0.4508 -0.8980 0.4696 0.4693 -0.9520 0.4487 0.4560 -0.9133 0.4535 0.4625 -0.9123 0.4645 0.4592 -0.9027 0.4661 0.4652 -0.9339 0.4565 0.4533 -0.8995 0.4679 0.4752 -0.9375 0.4644 0.4678 0.4607 0.4702 1.6892 0.8075 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0.1099 0.1345 0.6869 0.1674 0.1319 0.6783 0.6953 0.1809 0.1371 0.1230 0.6232 0.7631 0.1408 0.6607 0.6824 0.1764 0.1297 0.7614 0.6719 0.6655 0.7747 0.7658 0.6264 0.6874 0.7032 0.1800 0.7642 0.6167 0.6696 0.6335 0 2 0 24 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.018929720 -1067.937927039055 -0.09245 -0.19868 -0.29113 0.93005 -0.05512 0.87493 -1.14103 -0.23814 -1.37917 1.65903 4.21691 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.8313,-3.2304,-.2987;-1.0958,-3.3425,1.1552;2.5954,-1.6432,.1159;-2.1678,2.1705,1.3782;-2.0483,1.2282,1.1506;-.3533,-.1604,-1.78;-.7176,-.202,-.8623;-1.3283,2.3947,1.8191;-.958,.4411,-2.273;-1.844,-3.0997,.5617;-2.6085,-3.5889,.8809;2.9142,-.7818,.4451;2.6576,-.1408,-.2457;1.1248,3.4342,-.2213;1.4577,2.6293,-.669;.2071,3.5238,-.5379;-1.6099,3.406,-.939;-1.8818,2.9605,-.0965;-2.0932,4.2382,-.9598;.9116,-.2271,2.2353;1.6511,-.413,1.6149;.8758,.7465,2.3139;.3943,-3.5451,2.0286;.4863,-2.6785,2.4397;.9852,-3.5,1.2474;-1.967,1.66,-3.0037;-1.8936,2.3325,-2.2923;-1.4282,2.0107,-3.7199;.5213,2.5182,2.2246;.866,3.1242,2.8874;.8079,2.8807,1.3486;-.3457,-2.9569,-1.8517;-.3681,-1.9873,-1.9697;-.9802,-3.1151,-1.1309;1.9603,1.0765,-1.3855;2.4136,1.1569,-2.2308;1.099,.6246,-1.5861;-1.3235,-.3904,.7234;-1.6584,-1.3094,.7339;1.0755,-3.1494,-.9331;-.5073,-.3979,1.2821;2.3712,-3.9595,-.6193; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1296.3222225784 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 3.031e-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 0.012 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.8313,-3.2304,-.2987;-1.0958,-3.3425,1.1552;2.5954,-1.6432,.1159;-2.1678,2.1705,1.3782;-2.0483,1.2282,1.1506;-.3533,-.1604,-1.78;-.7176,-.202,-.8623;-1.3283,2.3947,1.8191;-.958,.4411,-2.273;-1.844,-3.0997,.5617;-2.6085,-3.5889,.8809;2.9142,-.7818,.4451;2.6576,-.1408,-.2457;1.1248,3.4342,-.2213;1.4577,2.6293,-.669;.2071,3.5238,-.5379;-1.6099,3.406,-.939;-1.8818,2.9605,-.0965;-2.0932,4.2382,-.9598;.9116,-.2271,2.2353;1.6511,-.413,1.6149;.8758,.7465,2.3139;.3943,-3.5451,2.0286;.4863,-2.6785,2.4397;.9852,-3.5,1.2474;-1.967,1.66,-3.0037;-1.8936,2.3325,-2.2923;-1.4282,2.0107,-3.7199;.5213,2.5182,2.2246;.866,3.1242,2.8874;.8079,2.8807,1.3486;-.3457,-2.9569,-1.8517;-.3681,-1.9873,-1.9697;-.9802,-3.1151,-1.1309;1.9603,1.0765,-1.3855;2.4136,1.1569,-2.2308;1.099,.6246,-1.5861;-1.3235,-.3904,.7234;-1.6584,-1.3094,.7339;1.0755,-3.1494,-.9331;-.5073,-.3979,1.2821;2.3712,-3.9595,-.6193; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2979 GEPOL Volume 1599.9887 GEPOL Surface-area 1226.9830 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05691916 1296.32222258 -2364.37914174 -4058.18345043 1693.80430869 -0.08902297 -2129.33106790 1061.27414873 2.00639116 70.000012535602 70.000012535602 140.000025071203 -70.151701711421 -6.267798557158 -76.419500268579 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 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