Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2113,.1332,1.9091;.6005,-.1683,3.0398;-1.4381,-.5544,2.0917;-.4675,1.5174,1.9448;.373,-.2996,.677;1.1263,.2596,.3818;2.5157,-.1549,-2.7849;-1.3105,-2.5279,2.7265;-.5019,-4.8532,-1.6015;1.045,3.9651,.6272;2.5587,.8941,-2.7339;1.6785,1.2669,-3.1555;2.4213,1.2556,-.2078;3.1897,.8396,.2496;2.5319,1.1115,-1.7384;2.2813,2.1598,.1716;-.5324,-4.0993,-1.0042;-1.383,-4.164,-.5015;-1.0822,-3.4637,2.6835;-.2399,-3.4599,2.2011;1.9512,3.6737,.8489;1.9253,3.5091,1.7972;-.645,4.4457,.1864;-1.39,4.2748,.8208;-.8338,5.2902,-.2358;-4.6355,2.8988,.2669;-4.2371,2.3439,-.4422;-5.1284,2.278,.8123;3.6291,-2.515,-.583;2.8619,-2.7943,-.0497;3.9681,-1.731,-.1131;4.3182,-.2384,.9351;5.2211,.0429,1.1139;3.9628,-.5903,1.7875;-2.7316,-4.0421,.5179;-3.0406,-3.1623,.2548;-2.2222,-3.8813,1.3399;-2.6138,3.7622,1.8404;-3.3494,3.4498,1.2605;-2.2123,2.9518,2.1722;3.204,-1.3051,3.1296;2.3192,-.9114,3.1228;3.0585,-2.2095,2.8315;-1.4317,-.1937,-3.9532;-2.1606,.2887,-3.547;-1.0722,-.7332,-3.2221;2.3634,-1.589,-2.7693;2.8656,-1.9315,-1.9858;1.4197,-1.6658,-2.5074;1.2579,-3.0725,.9067;.9983,-2.1359,.8366;.7248,-3.5195,.2224;-3.0982,-1.2071,-.3983;-2.3724,-1.3955,-1.007;-2.6491,-.9201,.4075;-.8752,2.2914,-1.372;-.7956,3.1228,-.8428;-.4831,1.6045,-.8208;-3.4641,1.372,-1.6593;-3.4245,.4977,-1.2351;-2.5506,1.7161,-1.5795;.4297,1.8182,-3.6793;-.1599,1.0732,-3.9347;-.0079,2.1514,-2.8621;-.2419,-1.5788,-1.8817;-.394,-2.5194,-1.6236;-.1015,-1.1028,-1.0435; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3404.8863227861 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 1.799e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.089 sec Total time needed 0.147 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2113,.1332,1.9091;.6005,-.1683,3.0398;-1.4381,-.5544,2.0917;-.4675,1.5174,1.9448;.373,-.2996,.677;1.1263,.2596,.3818;2.5157,-.1549,-2.7849;-1.3105,-2.5279,2.7265;-.5019,-4.8532,-1.6015;1.045,3.9651,.6272;2.5587,.8941,-2.7339;1.6785,1.2669,-3.1555;2.4213,1.2556,-.2078;3.1897,.8396,.2496;2.5319,1.1115,-1.7384;2.2813,2.1598,.1716;-.5324,-4.0993,-1.0042;-1.383,-4.164,-.5015;-1.0822,-3.4637,2.6835;-.2399,-3.4599,2.2011;1.9512,3.6737,.8489;1.9253,3.5091,1.7972;-.645,4.4457,.1864;-1.39,4.2748,.8208;-.8338,5.2902,-.2358;-4.6355,2.8988,.2669;-4.2371,2.3439,-.4422;-5.1284,2.278,.8123;3.6291,-2.515,-.583;2.8619,-2.7943,-.0497;3.9681,-1.731,-.1131;4.3182,-.2384,.9351;5.2211,.0429,1.1139;3.9628,-.5903,1.7875;-2.7316,-4.0421,.5179;-3.0406,-3.1623,.2548;-2.2222,-3.8813,1.3399;-2.6138,3.7622,1.8404;-3.3494,3.4498,1.2605;-2.2123,2.9518,2.1722;3.204,-1.3051,3.1296;2.3192,-.9114,3.1228;3.0585,-2.2095,2.8315;-1.4317,-.1937,-3.9532;-2.1606,.2887,-3.547;-1.0722,-.7332,-3.2221;2.3634,-1.589,-2.7693;2.8656,-1.9315,-1.9858;1.4197,-1.6658,-2.5074;1.2579,-3.0725,.9067;.9983,-2.1359,.8366;.7248,-3.5195,.2224;-3.0982,-1.2071,-.3983;-2.3724,-1.3955,-1.007;-2.6491,-.9201,.4075;-.8752,2.2914,-1.372;-.7956,3.1228,-.8428;-.4831,1.6045,-.8208;-3.4641,1.372,-1.6593;-3.4245,.4977,-1.2351;-2.5506,1.7161,-1.5795;.4297,1.8182,-3.6793;-.1599,1.0732,-3.9347;-.0079,2.1514,-2.8621;-.2419,-1.5788,-1.8817;-.394,-2.5194,-1.6236;-.1015,-1.1028,-1.0435; 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 4710 GEPOL Volume 2732.0773 GEPOL Surface-area 1985.2950 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1926.11274305 3404.88632279 -5330.99906584 -9451.11441881 4120.11535297 -0.15627888 -3839.98449515 1913.87175210 2.00639593 121.000103251016 121.000103251016 242.000206502031 -124.370391399721 -10.906766743736 -135.277158143457 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 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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 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H O H H 4.3030 9.4216 9.4185 9.4113 8.7943 0.5111 0.5000 0.5371 0.5254 0.5302 8.9181 0.4988 8.9417 0.5178 0.4947 0.5196 8.9010 0.5294 8.9099 0.5516 8.9054 0.5355 8.8992 0.5239 0.5256 8.9157 0.5401 0.5415 8.9358 0.5496 0.5447 8.8961 0.5261 0.5239 8.9246 0.5526 0.5453 8.9239 0.5385 0.5447 8.8956 0.5279 0.5347 8.9146 0.5554 0.5331 8.9451 0.5345 0.5344 8.9206 0.5319 0.5367 8.8783 0.5438 0.5307 8.9047 0.5199 0.5351 8.9334 0.5504 0.5378 8.9368 0.5391 0.5291 8.9180 0.5191 0.5317 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8585 0.8361 0.9092 0.9398 0.6210 0.1017 0.1429 0.5105 0.2646 0.7307 0.7574 0.6764 0.1203 0.5185 0.5661 0.2548 0.6308 0.2004 0.6204 0.1521 0.1714 0.6218 0.1168 0.1532 0.1797 0.7133 0.1440 0.1042 0.7681 0.6154 0.7577 0.1630 0.1801 0.6545 0.7747 0.1648 0.1608 0.6940 0.6936 0.1757 0.1235 0.1208 0.7587 0.6288 0.1642 0.7237 0.6754 0.6508 0.7527 0.6987 0.7622 0.7604 0.6814 0.1508 0.1175 0.6365 0.6624 0.1401 0.6818 0.6830 0.7326 0.7208 0.1131 0.6273 0.7345 0.1328 0.1398 0.7034 0.6725 0.6646 0.6592 0.6322 0.6838 0 1 0 2 0 3 0 4 4 5 4 50 5 12 6 10 6 46 7 18 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 36 19 49 20 21 22 23 22 24 22 56 23 37 25 26 25 27 25 38 26 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 43 62 45 64 46 47 46 48 48 64 49 50 49 51 52 53 52 54 52 59 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035317282 -1925.910730845586 3.51657 -1.94842 1.56815 -2.50339 2.79261 0.28921 -20.01147 20.33661 0.32514 1.62741 4.13654 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2134,.1334,1.908;.5993,-.1675,3.0375;-1.4415,-.5517,2.0931;-.4681,1.5179,1.9427;.3697,-.3019,.6759;1.1218,.2579,.3794;2.517,-.1551,-2.7843;-1.3132,-2.5284,2.7281;-.5016,-4.8521,-1.6037;1.0463,3.9679,.625;2.559,.894,-2.7326;1.6791,1.2662,-3.1551;2.4172,1.2553,-.2067;3.186,.8401,.2506;2.5304,1.1111,-1.7372;2.278,2.1602,.1715;-.5325,-4.0983,-1.0063;-1.3817,-4.1648,-.5017;-1.0825,-3.4636,2.6823;-.2407,-3.4574,2.1991;1.9514,3.6751,.8493;1.9211,3.5073,1.7966;-.6435,4.4458,.1853;-1.3885,4.2748,.8197;-.832,5.2904,-.2367;-4.6347,2.9006,.268;-4.2361,2.3458,-.4411;-5.1236,2.2789,.8158;3.6305,-2.5138,-.5819;2.8624,-2.7933,-.0501;3.9682,-1.7293,-.112;4.3176,-.2357,.9351;5.2204,.046,1.1137;3.9622,-.5878,1.7873;-2.7313,-4.0422,.5165;-3.0403,-3.1617,.2556;-2.2211,-3.8831,1.3383;-2.6109,3.7623,1.8391;-3.3466,3.4492,1.26;-2.209,2.9534,2.1732;3.2034,-1.3047,3.129;2.3176,-.9131,3.1213;3.061,-2.2104,2.8339;-1.4334,-.1951,-3.9533;-2.1604,.2876,-3.5444;-1.0717,-.735,-3.2238;2.3667,-1.589,-2.769;2.869,-1.9308,-1.9851;1.4231,-1.6668,-2.5072;1.2569,-3.0734,.9048;.9969,-2.137,.835;.7244,-3.5203,.2199;-3.0989,-1.2061,-.3956;-2.3755,-1.3964,-1.0063;-2.6468,-.9202,.4088;-.8746,2.2896,-1.3701;-.7947,3.1217,-.8422;-.4837,1.6031,-.8175;-3.4632,1.3716,-1.6568;-3.424,.4973,-1.2326;-2.5494,1.715,-1.5785;.4292,1.8159,-3.6787;-.1605,1.0708,-3.9334;-.0078,2.1494,-2.8615;-.2398,-1.579,-1.8833;-.3939,-2.519,-1.6257;-.1037,-1.1021,-1.0454; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3405.2745126164 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 1.799e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.126 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2134,.1334,1.908;.5993,-.1675,3.0375;-1.4415,-.5517,2.0931;-.4681,1.5179,1.9427;.3697,-.3019,.6759;1.1218,.2579,.3794;2.517,-.1551,-2.7843;-1.3132,-2.5284,2.7281;-.5016,-4.8521,-1.6037;1.0463,3.9679,.625;2.559,.894,-2.7326;1.6791,1.2662,-3.1551;2.4172,1.2553,-.2067;3.186,.8401,.2506;2.5304,1.1111,-1.7372;2.278,2.1602,.1715;-.5325,-4.0983,-1.0063;-1.3817,-4.1648,-.5017;-1.0825,-3.4636,2.6823;-.2407,-3.4574,2.1991;1.9514,3.6751,.8493;1.9211,3.5073,1.7966;-.6435,4.4458,.1853;-1.3885,4.2748,.8197;-.832,5.2904,-.2367;-4.6347,2.9006,.268;-4.2361,2.3458,-.4411;-5.1236,2.2789,.8158;3.6305,-2.5138,-.5819;2.8624,-2.7933,-.0501;3.9682,-1.7293,-.112;4.3176,-.2357,.9351;5.2204,.046,1.1137;3.9622,-.5878,1.7873;-2.7313,-4.0422,.5165;-3.0403,-3.1617,.2556;-2.2211,-3.8831,1.3383;-2.6109,3.7623,1.8391;-3.3466,3.4492,1.26;-2.209,2.9534,2.1732;3.2034,-1.3047,3.129;2.3176,-.9131,3.1213;3.061,-2.2104,2.8339;-1.4334,-.1951,-3.9533;-2.1604,.2876,-3.5444;-1.0717,-.735,-3.2238;2.3667,-1.589,-2.769;2.869,-1.9308,-1.9851;1.4231,-1.6668,-2.5072;1.2569,-3.0734,.9048;.9969,-2.137,.835;.7244,-3.5203,.2199;-3.0989,-1.2061,-.3956;-2.3755,-1.3964,-1.0063;-2.6468,-.9202,.4088;-.8746,2.2896,-1.3701;-.7947,3.1217,-.8422;-.4837,1.6031,-.8175;-3.4632,1.3716,-1.6568;-3.424,.4973,-1.2326;-2.5494,1.715,-1.5785;.4292,1.8159,-3.6787;-.1605,1.0708,-3.9334;-.0078,2.1494,-2.8615;-.2398,-1.579,-1.8833;-.3939,-2.519,-1.6257;-.1037,-1.1021,-1.0454; 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 4710 GEPOL Volume 2731.6357 GEPOL Surface-area 1984.6735 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11281338 3405.27451262 -5331.38732600 -9451.88102291 4120.49369692 -0.15626518 -3839.99156695 1913.87875357 2.00639229 121.000100697977 121.000100697977 242.000201395955 -124.371255772163 -10.906865302741 -135.278121074904 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 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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2211,.1332,1.905;.5928,-.1677,3.0317;-1.4529,-.5451,2.0947;-.4711,1.5189,1.9368;.3587,-.3084,.6729;1.1078,.2537,.3745;2.5248,-.1562,-2.7798;-1.3194,-2.5288,2.7293;-.5006,-4.8501,-1.6107;1.046,3.9742,.622;2.5603,.8938,-2.7285;1.6791,1.2594,-3.1525;2.4031,1.2551,-.2036;3.1732,.8423,.2532;2.5261,1.111,-1.7333;2.2661,2.1613,.1722;-.5316,-4.097,-1.0125;-1.3836,-4.1603,-.5124;-1.0832,-3.4624,2.6792;-.2432,-3.4527,2.1924;1.9502,3.6802,.8483;1.9137,3.5057,1.7939;-.6385,4.4467,.1798;-1.3822,4.276,.8162;-.8263,5.2916,-.2417;-4.6276,2.9062,.2729;-4.2305,2.349,-.4348;-5.1101,2.2853,.827;3.635,-2.5086,-.5776;2.8655,-2.789,-.0485;3.9699,-1.7229,-.1081;4.3143,-.2255,.9361;5.2168,.058,1.1132;3.9608,-.5806,1.7873;-2.7281,-4.0453,.514;-3.0406,-3.1657,.2543;-2.2193,-3.8843,1.3361;-2.598,3.7637,1.8373;-3.3364,3.4536,1.2607;-2.1958,2.9557,2.1725;3.2011,-1.3044,3.1284;2.3137,-.916,3.1168;3.0654,-2.2119,2.8369;-1.438,-.2005,-3.953;-2.1629,.2822,-3.5409;-1.0738,-.7407,-3.2252;2.3785,-1.5887,-2.7679;2.8798,-1.9303,-1.9831;1.4348,-1.6685,-2.5075;1.2522,-3.0755,.8989;.9912,-2.1394,.8281;.7219,-3.5233,.2126;-3.1012,-1.2058,-.388;-2.3811,-1.3984,-1.0013;-2.6452,-.9214,.4148;-.8732,2.283,-1.3644;-.7913,3.1172,-.8401;-.4849,1.5977,-.8085;-3.4599,1.3689,-1.6488;-3.4223,.4959,-1.2218;-2.5465,1.7129,-1.5706;.4273,1.8079,-3.6768;-.1636,1.064,-3.9318;-.0082,2.1412,-2.8592;-.2328,-1.5802,-1.8903;-.3893,-2.5196,-1.6342;-.1051,-1.1013,-1.0529; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3406.6139346565 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 1.801e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.109 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2211,.1332,1.905;.5928,-.1677,3.0317;-1.4529,-.5451,2.0947;-.4711,1.5189,1.9368;.3587,-.3084,.6729;1.1078,.2537,.3745;2.5248,-.1562,-2.7798;-1.3194,-2.5288,2.7293;-.5006,-4.8501,-1.6107;1.046,3.9742,.622;2.5603,.8938,-2.7285;1.6791,1.2594,-3.1525;2.4031,1.2551,-.2036;3.1732,.8423,.2532;2.5261,1.111,-1.7333;2.2661,2.1613,.1722;-.5316,-4.097,-1.0125;-1.3836,-4.1603,-.5124;-1.0832,-3.4624,2.6792;-.2432,-3.4527,2.1924;1.9502,3.6802,.8483;1.9137,3.5057,1.7939;-.6385,4.4467,.1798;-1.3822,4.276,.8162;-.8263,5.2916,-.2417;-4.6276,2.9062,.2729;-4.2305,2.349,-.4348;-5.1101,2.2853,.827;3.635,-2.5086,-.5776;2.8655,-2.789,-.0485;3.9699,-1.7229,-.1081;4.3143,-.2255,.9361;5.2168,.058,1.1132;3.9608,-.5806,1.7873;-2.7281,-4.0453,.514;-3.0406,-3.1657,.2543;-2.2193,-3.8843,1.3361;-2.598,3.7637,1.8373;-3.3364,3.4536,1.2607;-2.1958,2.9557,2.1725;3.2011,-1.3044,3.1284;2.3137,-.916,3.1168;3.0654,-2.2119,2.8369;-1.438,-.2005,-3.953;-2.1629,.2822,-3.5409;-1.0738,-.7407,-3.2252;2.3785,-1.5887,-2.7679;2.8798,-1.9303,-1.9831;1.4348,-1.6685,-2.5075;1.2522,-3.0755,.8989;.9912,-2.1394,.8281;.7219,-3.5233,.2126;-3.1012,-1.2058,-.388;-2.3811,-1.3984,-1.0013;-2.6452,-.9214,.4148;-.8732,2.283,-1.3644;-.7913,3.1172,-.8401;-.4849,1.5977,-.8085;-3.4599,1.3689,-1.6488;-3.4223,.4959,-1.2218;-2.5465,1.7129,-1.5706;.4273,1.8079,-3.6768;-.1636,1.064,-3.9318;-.0082,2.1412,-2.8592;-.2328,-1.5802,-1.8903;-.3893,-2.5196,-1.6342;-.1051,-1.1013,-1.0529; 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 4715 GEPOL Volume 2730.7237 GEPOL Surface-area 1983.1080 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11304717 3406.61393466 -5332.72698183 -9454.53546152 4121.80847969 -0.15627726 -3840.00154197 1913.88849480 2.00638729 121.000092389522 121.000092389522 242.000184779043 -124.372752218652 -10.907166606691 -135.279918825344 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 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0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8617 0.8352 0.9075 0.9387 0.6209 0.1019 0.1421 0.5096 0.2655 0.7314 0.7573 0.6754 0.1215 0.5196 0.5661 0.2539 0.6311 0.2006 0.6205 0.1519 0.1718 0.6217 0.1175 0.1531 0.1796 0.7121 0.1444 0.1053 0.7683 0.6139 0.7576 0.1629 0.1810 0.6548 0.7746 0.1651 0.1607 0.6944 0.6934 0.1762 0.1229 0.1208 0.7586 0.6295 0.1634 0.7239 0.6752 0.6503 0.7517 0.6992 0.7623 0.7606 0.6809 0.1510 0.1186 0.6357 0.6628 0.1398 0.6818 0.6826 0.7340 0.7192 0.1138 0.6273 0.7336 0.1333 0.1391 0.7029 0.6719 0.6646 0.6599 0.6325 0.6839 0 1 0 2 0 3 0 4 4 5 4 50 5 12 6 10 6 46 7 18 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 36 19 49 20 21 22 23 22 24 22 56 23 37 25 26 25 27 25 38 26 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 43 62 45 64 46 47 46 48 48 64 49 50 49 51 52 53 52 54 52 59 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035359286 -1925.910846237798 3.59726 -2.02179 1.57547 -2.53309 2.79807 0.26498 -19.96989 20.31016 0.34027 1.63343 4.15185 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2261,.1326,1.9041;.5868,-.1701,3.0302;-1.4601,-.5418,2.0938;-.472,1.5192,1.9343;.3525,-.3112,.6719;1.1013,.2516,.3738;2.5277,-.1569,-2.779;-1.3228,-2.5297,2.7291;-.5009,-4.8496,-1.6169;1.0461,3.979,.6194;2.5614,.8937,-2.7263;1.6813,1.2581,-3.1526;2.395,1.2556,-.202;3.166,.8444,.2548;2.5225,1.1103,-1.7311;2.2591,2.1627,.1719;-.5325,-4.0961,-1.0192;-1.3803,-4.1643,-.5125;-1.0841,-3.4623,2.6752;-.2443,-3.4493,2.1881;1.9492,3.6826,.8486;1.9078,3.5047,1.7936;-.6347,4.4477,.1753;-1.3767,4.2777,.8145;-.8229,5.2925,-.2462;-4.6223,2.9104,.2776;-4.2267,2.3518,-.4298;-5.1013,2.2898,.8354;3.6384,-2.5057,-.5734;2.8674,-2.7864,-.0468;3.9706,-1.7184,-.1045;4.3112,-.2189,.9374;5.2131,.0671,1.1137;3.9595,-.5761,1.7883;-2.7277,-4.0469,.5101;-3.0415,-3.1668,.2538;-2.2176,-3.8875,1.332;-2.5891,3.7669,1.837;-3.3281,3.4567,1.2612;-2.1859,2.9594,2.1722;3.1992,-1.3035,3.1284;2.3106,-.9185,3.1145;3.068,-2.2119,2.8374;-1.4428,-.2042,-3.9529;-2.1657,.2786,-3.5371;-1.0755,-.7452,-3.2269;2.3873,-1.5887,-2.7662;2.8875,-1.9284,-1.9796;1.4432,-1.6705,-2.508;1.2484,-3.0764,.8948;.9867,-2.1404,.8244;.7197,-3.5239,.2069;-3.1028,-1.2058,-.383;-2.3845,-1.401,-.9976;-2.6445,-.9238,.4195;-.8729,2.2797,-1.3622;-.7895,3.115,-.8401;-.486,1.5948,-.8049;-3.4588,1.3677,-1.6424;-3.4222,.4949,-1.2147;-2.5446,1.7102,-1.566;.4255,1.8016,-3.6762;-.1651,1.0572,-3.9303;-.0088,2.1347,-2.8581;-.2268,-1.5803,-1.897;-.3888,-2.5188,-1.6403;-.1052,-1.1004,-1.0591; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3407.2008060061 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 1.801e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.132 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2261,.1326,1.9041;.5868,-.1701,3.0302;-1.4601,-.5418,2.0938;-.472,1.5192,1.9343;.3525,-.3112,.6719;1.1013,.2516,.3738;2.5277,-.1569,-2.779;-1.3228,-2.5297,2.7291;-.5009,-4.8496,-1.6169;1.0461,3.979,.6194;2.5614,.8937,-2.7263;1.6813,1.2581,-3.1526;2.395,1.2556,-.202;3.166,.8444,.2548;2.5225,1.1103,-1.7311;2.2591,2.1627,.1719;-.5325,-4.0961,-1.0192;-1.3803,-4.1643,-.5125;-1.0841,-3.4623,2.6752;-.2443,-3.4493,2.1881;1.9492,3.6826,.8486;1.9078,3.5047,1.7936;-.6347,4.4477,.1753;-1.3767,4.2777,.8145;-.8229,5.2925,-.2462;-4.6223,2.9104,.2776;-4.2267,2.3518,-.4298;-5.1013,2.2898,.8354;3.6384,-2.5057,-.5734;2.8674,-2.7864,-.0468;3.9706,-1.7184,-.1045;4.3112,-.2189,.9374;5.2131,.0671,1.1137;3.9595,-.5761,1.7883;-2.7277,-4.0469,.5101;-3.0415,-3.1668,.2538;-2.2176,-3.8875,1.332;-2.5891,3.7669,1.837;-3.3281,3.4567,1.2612;-2.1859,2.9594,2.1722;3.1992,-1.3035,3.1284;2.3106,-.9185,3.1145;3.068,-2.2119,2.8374;-1.4428,-.2042,-3.9529;-2.1657,.2786,-3.5371;-1.0755,-.7452,-3.2269;2.3873,-1.5887,-2.7662;2.8875,-1.9284,-1.9796;1.4432,-1.6705,-2.508;1.2484,-3.0764,.8948;.9867,-2.1404,.8244;.7197,-3.5239,.2069;-3.1028,-1.2058,-.383;-2.3845,-1.401,-.9976;-2.6445,-.9238,.4195;-.8729,2.2797,-1.3622;-.7895,3.115,-.8401;-.486,1.5948,-.8049;-3.4588,1.3677,-1.6424;-3.4222,.4949,-1.2147;-2.5446,1.7102,-1.566;.4255,1.8016,-3.6762;-.1651,1.0572,-3.9303;-.0088,2.1347,-2.8581;-.2268,-1.5803,-1.897;-.3888,-2.5188,-1.6403;-.1052,-1.1004,-1.0591; 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 4713 GEPOL Volume 2730.2810 GEPOL Surface-area 1982.3808 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1926.11318346 3407.20080601 -5333.31398947 -9455.69863270 4122.38464323 -0.15633185 -3840.00232500 1913.88914153 2.00638702 121.000085378003 121.000085378003 242.000170756006 -124.372748584361 -10.907276298111 -135.280024882472 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 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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2278,.1316,1.9045;.5833,-.173,3.0319;-1.4618,-.5429,2.0917;-.4725,1.5184,1.9359;.3518,-.3099,.6722;1.1019,.2527,.3759;2.5313,-.1574,-2.7773;-1.3229,-2.5308,2.7258;-.5015,-4.8509,-1.6193;1.0453,3.9805,.6189;2.5617,.8935,-2.726;1.6803,1.2543,-3.1521;2.3938,1.2573,-.2022;3.1645,.8463,.2552;2.5223,1.1112,-1.731;2.2574,2.1644,.1717;-.5332,-4.0972,-1.0219;-1.3824,-4.1637,-.5174;-1.084,-3.4633,2.6726;-.2444,-3.4491,2.1852;1.9479,3.6827,.8497;1.9058,3.5057,1.795;-.6325,4.4488,.1723;-1.3748,4.2799,.8117;-.8203,5.2932,-.2502;-4.6185,2.9125,.2822;-4.2239,2.3538,-.426;-5.0981,2.2923,.8398;3.6396,-2.5045,-.5703;2.8679,-2.7851,-.0448;3.9708,-1.7167,-.1014;4.3088,-.2167,.9384;5.2099,.0712,1.1156;3.9565,-.5722,1.7898;-2.7277,-4.0498,.5082;-3.0426,-3.1699,.2525;-2.2168,-3.8902,1.3297;-2.584,3.7713,1.8383;-3.3231,3.459,1.2632;-2.1803,2.9634,2.1728;3.1983,-1.3032,3.1284;2.3095,-.9194,3.1158;3.067,-2.2111,2.8356;-1.4467,-.2065,-3.9525;-2.1687,.2768,-3.5354;-1.0777,-.7474,-3.2267;2.3914,-1.5888,-2.765;2.8909,-1.9287,-1.9778;1.4469,-1.6713,-2.5081;1.2465,-3.0751,.8941;.9845,-2.1392,.8232;.7186,-3.5228,.2057;-3.1033,-1.2082,-.3811;-2.3853,-1.4028,-.9962;-2.6449,-.9264,.4215;-.8735,2.2798,-1.3639;-.7896,3.1152,-.8421;-.4866,1.5947,-.8068;-3.46,1.3673,-1.638;-3.4226,.4938,-1.2117;-2.5446,1.7083,-1.5642;.4242,1.7982,-3.6769;-.1672,1.0544,-3.9312;-.0103,2.1319,-2.8589;-.2238,-1.5808,-1.9017;-.3862,-2.5193,-1.6445;-.1036,-1.1015,-1.063; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3407.0698963136 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 1.801e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.125 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2278,.1316,1.9045;.5833,-.173,3.0319;-1.4618,-.5429,2.0917;-.4725,1.5184,1.9359;.3518,-.3099,.6722;1.1019,.2527,.3759;2.5313,-.1574,-2.7773;-1.3229,-2.5308,2.7258;-.5015,-4.8509,-1.6193;1.0453,3.9805,.6189;2.5617,.8935,-2.726;1.6803,1.2543,-3.1521;2.3938,1.2573,-.2022;3.1645,.8463,.2552;2.5223,1.1112,-1.731;2.2574,2.1644,.1717;-.5332,-4.0972,-1.0219;-1.3824,-4.1637,-.5174;-1.084,-3.4633,2.6726;-.2444,-3.4491,2.1852;1.9479,3.6827,.8497;1.9058,3.5057,1.795;-.6325,4.4488,.1723;-1.3748,4.2799,.8117;-.8203,5.2932,-.2502;-4.6185,2.9125,.2822;-4.2239,2.3538,-.426;-5.0981,2.2923,.8398;3.6396,-2.5045,-.5703;2.8679,-2.7851,-.0448;3.9708,-1.7167,-.1014;4.3088,-.2167,.9384;5.2099,.0712,1.1156;3.9565,-.5722,1.7898;-2.7277,-4.0498,.5082;-3.0426,-3.1699,.2525;-2.2168,-3.8902,1.3297;-2.584,3.7713,1.8383;-3.3231,3.459,1.2632;-2.1803,2.9634,2.1728;3.1983,-1.3032,3.1284;2.3095,-.9194,3.1158;3.067,-2.2111,2.8356;-1.4467,-.2065,-3.9525;-2.1687,.2768,-3.5354;-1.0777,-.7474,-3.2267;2.3914,-1.5888,-2.765;2.8909,-1.9287,-1.9778;1.4469,-1.6713,-2.5081;1.2465,-3.0751,.8941;.9845,-2.1392,.8232;.7186,-3.5228,.2057;-3.1033,-1.2082,-.3811;-2.3853,-1.4028,-.9962;-2.6449,-.9264,.4215;-.8735,2.2798,-1.3639;-.7896,3.1152,-.8421;-.4866,1.5947,-.8068;-3.46,1.3673,-1.638;-3.4226,.4938,-1.2117;-2.5446,1.7083,-1.5642;.4242,1.7982,-3.6769;-.1672,1.0544,-3.9312;-.0103,2.1319,-2.8589;-.2238,-1.5808,-1.9017;-.3862,-2.5193,-1.6445;-.1036,-1.1015,-1.063; 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 4710 GEPOL Volume 2730.4700 GEPOL Surface-area 1982.6333 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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46 47 46 48 48 64 49 50 49 51 52 53 52 54 52 59 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035371511 -1925.910903036845 3.66289 -2.07434 1.58855 -2.52614 2.77944 0.25330 -19.95820 20.30859 0.35039 1.64633 4.18465 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2278,.1316,1.9045;.5833,-.173,3.0319;-1.4618,-.5429,2.0917;-.4725,1.5184,1.9359;.3518,-.3099,.6722;1.1019,.2527,.3759;2.5313,-.1574,-2.7773;-1.3229,-2.5308,2.7258;-.5015,-4.8509,-1.6193;1.0453,3.9805,.6189;2.5617,.8935,-2.726;1.6803,1.2543,-3.1521;2.3938,1.2573,-.2022;3.1645,.8463,.2552;2.5223,1.1112,-1.731;2.2574,2.1644,.1717;-.5332,-4.0972,-1.0219;-1.3824,-4.1637,-.5174;-1.084,-3.4633,2.6726;-.2444,-3.4491,2.1852;1.9479,3.6827,.8497;1.9058,3.5057,1.795;-.6325,4.4488,.1723;-1.3748,4.2799,.8117;-.8203,5.2932,-.2502;-4.6185,2.9125,.2822;-4.2239,2.3538,-.426;-5.0981,2.2923,.8398;3.6396,-2.5045,-.5703;2.8679,-2.7851,-.0448;3.9708,-1.7167,-.1014;4.3088,-.2167,.9384;5.2099,.0712,1.1156;3.9565,-.5722,1.7898;-2.7277,-4.0498,.5082;-3.0426,-3.1699,.2525;-2.2168,-3.8902,1.3297;-2.584,3.7713,1.8383;-3.3231,3.459,1.2632;-2.1803,2.9634,2.1728;3.1983,-1.3032,3.1284;2.3095,-.9194,3.1158;3.067,-2.2111,2.8356;-1.4467,-.2065,-3.9525;-2.1687,.2768,-3.5354;-1.0777,-.7474,-3.2267;2.3914,-1.5888,-2.765;2.8909,-1.9287,-1.9778;1.4469,-1.6713,-2.5081;1.2465,-3.0751,.8941;.9845,-2.1392,.8232;.7186,-3.5228,.2057;-3.1033,-1.2082,-.3811;-2.3853,-1.4028,-.9962;-2.6449,-.9264,.4215;-.8735,2.2798,-1.3639;-.7896,3.1152,-.8421;-.4866,1.5947,-.8068;-3.46,1.3673,-1.638;-3.4226,.4938,-1.2117;-2.5446,1.7083,-1.5642;.4242,1.7982,-3.6769;-.1672,1.0544,-3.9312;-.0103,2.1319,-2.8589;-.2238,-1.5808,-1.9017;-.3862,-2.5193,-1.6445;-.1036,-1.1015,-1.063; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3407.0698963136 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 1.801e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.092 sec Total time needed 0.151 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.2278,.1316,1.9045;.5833,-.173,3.0319;-1.4618,-.5429,2.0917;-.4725,1.5184,1.9359;.3518,-.3099,.6722;1.1019,.2527,.3759;2.5313,-.1574,-2.7773;-1.3229,-2.5308,2.7258;-.5015,-4.8509,-1.6193;1.0453,3.9805,.6189;2.5617,.8935,-2.726;1.6803,1.2543,-3.1521;2.3938,1.2573,-.2022;3.1645,.8463,.2552;2.5223,1.1112,-1.731;2.2574,2.1644,.1717;-.5332,-4.0972,-1.0219;-1.3824,-4.1637,-.5174;-1.084,-3.4633,2.6726;-.2444,-3.4491,2.1852;1.9479,3.6827,.8497;1.9058,3.5057,1.795;-.6325,4.4488,.1723;-1.3748,4.2799,.8117;-.8203,5.2932,-.2502;-4.6185,2.9125,.2822;-4.2239,2.3538,-.426;-5.0981,2.2923,.8398;3.6396,-2.5045,-.5703;2.8679,-2.7851,-.0448;3.9708,-1.7167,-.1014;4.3088,-.2167,.9384;5.2099,.0712,1.1156;3.9565,-.5722,1.7898;-2.7277,-4.0498,.5082;-3.0426,-3.1699,.2525;-2.2168,-3.8902,1.3297;-2.584,3.7713,1.8383;-3.3231,3.459,1.2632;-2.1803,2.9634,2.1728;3.1983,-1.3032,3.1284;2.3095,-.9194,3.1158;3.067,-2.2111,2.8356;-1.4467,-.2065,-3.9525;-2.1687,.2768,-3.5354;-1.0777,-.7474,-3.2267;2.3914,-1.5888,-2.765;2.8909,-1.9287,-1.9778;1.4469,-1.6713,-2.5081;1.2465,-3.0751,.8941;.9845,-2.1392,.8232;.7186,-3.5228,.2057;-3.1033,-1.2082,-.3811;-2.3853,-1.4028,-.9962;-2.6449,-.9264,.4215;-.8735,2.2798,-1.3639;-.7896,3.1152,-.8421;-.4866,1.5947,-.8068;-3.46,1.3673,-1.638;-3.4226,.4938,-1.2117;-2.5446,1.7083,-1.5642;.4242,1.7982,-3.6769;-.1672,1.0544,-3.9312;-.0103,2.1319,-2.8589;-.2238,-1.5808,-1.9017;-.3862,-2.5193,-1.6445;-.1036,-1.1015,-1.063; 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 4710 GEPOL Volume 2730.4700 GEPOL Surface-area 1982.6333 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1926.11323670 3407.06989631 -5333.18313301 -9455.43054129 4122.24740828 -0.15650635 -3839.99764304 1913.88440634 2.00638953 121.000083307576 121.000083307576 242.000166615153 -124.372014016907 -10.907266442388 -135.279280459295 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 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