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:.2297,-.4012,1.9488;-.7343,-1.4088,2.1545;-.0869,.6796,2.8251;1.4865,-.8979,2.3703;.2092,-.0151,.5771;1.0155,.4783,.3065;2.4907,-.2243,-2.8002;-3.5324,-.1683,.9604;-2.3152,-3.9371,-.1712;2.3105,3.4101,1.7163;2.3716,.7951,-2.7651;1.372,1.0037,-3.0852;2.4163,1.3152,-.2709;3.1818,.8868,.1876;2.4262,1.0539,-1.7784;2.3648,2.251,.0624;-1.3485,-4.106,-.2121;-1.0544,-4.0675,.7033;-3.2361,-1.0365,.6058;-2.364,-1.1957,.9857;2.2119,3.7398,.8012;1.2594,3.941,.7124;-.5146,4.1027,.4986;-1.0481,3.7489,1.2584;-.8972,4.9564,.2716;-3.9234,1.5059,1.2921;-4.7988,1.6518,1.6649;-3.9785,1.7963,.3445;4.3144,-2.1691,-.6691;3.6192,-2.6454,-.1512;5.0631,-2.7711,-.7347;4.4281,.0328,.9638;3.981,-.2801,1.7563;4.4878,-.7582,.388;-4.0386,-3.5997,-.0069;-4.2772,-4.0643,.8014;-3.9291,-2.6707,.2705;-1.8879,2.967,2.4663;-1.2806,2.2501,2.6896;-2.6459,2.5064,2.0511;2.4186,2.4785,3.2868;1.5153,2.1569,3.3267;2.9126,1.7057,3.0022;-1.1528,-1.1009,-3.4442;-2.023,-.9223,-3.0367;-.6462,-1.5209,-2.7214;2.6064,-1.7411,-2.7791;3.3035,-1.9232,-2.1125;1.7822,-2.0123,-2.3387;2.228,-3.2468,.6299;2.0993,-2.6227,1.3583;1.5674,-2.9727,-.0284;-3.5411,-.6084,-2.0894;-4.2557,-1.2036,-2.3376;-3.3498,-.8118,-1.1488;-1.0963,2.0674,-1.1428;-.8408,2.866,-.6226;-.8744,1.3196,-.5672;-3.8411,2.1191,-1.3043;-3.9707,1.229,-1.6736;-2.8647,2.202,-1.2945;.0535,1.2753,-3.4502;-.4007,.3919,-3.5224;-.346,1.6733,-2.6416;.1972,-2.1545,-1.2376;-.4321,-2.8334,-.8908;.1424,-1.3989,-.6192; 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 3417.2735619608 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 1.794e-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 0.070 sec Total time needed 0.129 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:.2297,-.4012,1.9488;-.7343,-1.4088,2.1545;-.0869,.6796,2.8251;1.4865,-.8979,2.3703;.2092,-.0151,.5771;1.0155,.4783,.3065;2.4907,-.2243,-2.8002;-3.5324,-.1683,.9604;-2.3152,-3.9371,-.1712;2.3105,3.4101,1.7163;2.3716,.7951,-2.7651;1.372,1.0037,-3.0852;2.4163,1.3152,-.2709;3.1818,.8868,.1876;2.4262,1.0539,-1.7784;2.3648,2.251,.0624;-1.3485,-4.106,-.2121;-1.0544,-4.0675,.7033;-3.2361,-1.0365,.6058;-2.364,-1.1957,.9857;2.2119,3.7398,.8012;1.2594,3.941,.7124;-.5146,4.1027,.4986;-1.0481,3.7489,1.2584;-.8972,4.9564,.2716;-3.9234,1.5059,1.2921;-4.7988,1.6518,1.6649;-3.9785,1.7963,.3445;4.3144,-2.1691,-.6691;3.6192,-2.6454,-.1512;5.0631,-2.7711,-.7347;4.4281,.0328,.9638;3.981,-.2801,1.7563;4.4878,-.7582,.388;-4.0386,-3.5997,-.0069;-4.2772,-4.0643,.8014;-3.9291,-2.6707,.2705;-1.8879,2.967,2.4663;-1.2806,2.2501,2.6896;-2.6459,2.5064,2.0511;2.4186,2.4785,3.2868;1.5153,2.1569,3.3267;2.9126,1.7057,3.0022;-1.1528,-1.1009,-3.4442;-2.023,-.9223,-3.0367;-.6462,-1.5209,-2.7214;2.6064,-1.7411,-2.7791;3.3035,-1.9232,-2.1125;1.7822,-2.0123,-2.3387;2.228,-3.2468,.6299;2.0993,-2.6227,1.3583;1.5674,-2.9727,-.0284;-3.5411,-.6084,-2.0894;-4.2557,-1.2036,-2.3376;-3.3498,-.8118,-1.1488;-1.0963,2.0674,-1.1428;-.8408,2.866,-.6226;-.8744,1.3196,-.5672;-3.8411,2.1191,-1.3043;-3.9707,1.229,-1.6736;-2.8647,2.202,-1.2945;.0535,1.2753,-3.4502;-.4007,.3919,-3.5224;-.346,1.6733,-2.6416;.1972,-2.1545,-1.2376;-.4321,-2.8334,-.8908;.1424,-1.3989,-.6192; 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 4671 GEPOL Volume 2710.8248 GEPOL Surface-area 1961.1351 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1926.11511789 3417.27356196 -5343.38867985 -9479.05484375 4135.66616390 -0.14543729 -3840.04919431 1913.93407642 2.00636440 120.999842883590 120.999842883590 241.999685767179 -124.384003121624 -10.912246018603 -135.296249140227 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 4.3170 9.4165 9.4182 9.4190 8.7917 0.5093 0.5027 0.5268 0.5405 0.5479 8.9197 0.4960 8.9482 0.5256 0.4937 0.5272 8.9127 0.5420 8.9242 0.5267 8.9430 0.5396 8.8977 0.5235 0.5270 8.8955 0.5275 0.5295 8.8948 0.5243 0.5261 8.9098 0.5396 0.5331 8.9061 0.5380 0.5307 8.9286 0.5399 0.5369 8.8808 0.5355 0.5322 8.9456 0.5451 0.5430 8.9259 0.5312 0.5304 8.9081 0.5321 0.5449 8.8940 0.5318 0.5271 8.9160 0.5235 0.5396 8.9340 0.5493 0.5398 8.9477 0.5329 0.5274 8.9318 0.5287 0.5248 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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1.6215 0.7993 0.8093 1.6661 0.7863 0.7696 1.6032 0.8167 0.8132 1.6433 0.8047 0.7945 1.6415 0.7886 0.8124 1.6914 0.7659 0.7987 1.6802 0.7976 0.8028 1.6174 0.8158 0.8093 1.6203 0.8114 0.8006 1.6754 0.8047 0.7962 3.6806 0.9849 0.9932 0.9856 1.8599 0.7740 0.7812 0.8011 0.8175 0.8186 1.6588 0.7668 1.6521 0.8015 0.7699 0.8079 1.6319 0.7772 1.6603 0.7893 1.6082 0.8101 1.6990 0.7977 0.7614 1.7006 0.7618 0.8046 1.7032 0.7954 0.7612 1.6413 0.7789 0.8058 1.6420 0.7717 0.7972 1.6215 0.7993 0.8093 1.6661 0.7863 0.7696 1.6032 0.8167 0.8132 1.6433 0.8047 0.7945 1.6415 0.7886 0.8124 1.6914 0.7659 0.7987 1.6802 0.7976 0.8028 1.6174 0.8158 0.8093 1.6203 0.8114 0.8006 1.6754 0.8047 0.7962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8741 0.8426 0.8697 0.9653 0.6168 0.1284 0.1437 0.5474 0.2331 0.6492 0.1486 0.6600 0.1578 0.6859 0.1329 0.4847 0.5613 0.2818 0.6221 0.2037 0.6093 0.1747 0.1942 0.7704 0.1662 0.7040 0.1107 0.1376 0.6834 0.1259 0.6152 0.7589 0.1578 0.1783 0.7599 0.6161 0.1345 0.1844 0.6267 0.7588 0.1380 0.1395 0.1635 0.7621 0.6668 0.7723 0.6822 0.7229 0.6752 0.7407 0.7614 0.6869 0.6832 0.1843 0.1290 0.1252 0.6641 0.6982 0.7255 0.7018 0.1040 0.7642 0.6526 0.1073 0.6363 0.7056 0.1332 0.1454 0.7098 0.6776 0.6268 0.6527 0.6327 0.6553 0 1 0 2 0 3 0 4 4 5 4 66 5 12 6 10 6 46 7 18 7 25 8 16 8 34 9 20 9 40 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 65 18 19 18 36 18 54 20 21 21 22 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 33 28 47 29 49 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 43 62 44 52 45 64 46 47 46 48 49 50 49 51 51 64 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 -0.035274622 -1925.909950847650 -5.05311 3.18436 -1.86875 3.42742 -4.79116 -1.36374 -18.83379 20.97245 2.13866 3.15053 8.00802 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:.2277,-.4077,1.948;-.7412,-1.4128,2.1484;-.0837,.6704,2.8305;1.4836,-.909,2.3699;.2132,-.0153,.5754;1.0209,.4777,.3059;2.4841,-.2257,-2.8061;-3.5348,-.1678,.9587;-2.3138,-3.9371,-.1681;2.3075,3.4095,1.7147;2.3724,.7946,-2.7675;1.3732,1.0122,-3.0829;2.4186,1.3165,-.2737;3.1834,.8895,.1874;2.4325,1.0502,-1.78;2.3658,2.2527,.0588;-1.3464,-4.1033,-.2079;-1.0551,-4.0613,.7084;-3.2392,-1.0362,.605;-2.3639,-1.1924,.981;2.2119,3.7407,.8002;1.2597,3.9414,.7097;-.514,4.1026,.4981;-1.0468,3.7477,1.258;-.8983,4.956,.2726;-3.9244,1.5084,1.2922;-4.8012,1.6506,1.6636;-3.9796,1.7985,.3445;4.3129,-2.1689,-.6669;3.6187,-2.6465,-.1495;5.0603,-2.7721,-.7333;4.4298,.034,.9636;3.9787,-.2772,1.7553;4.4869,-.7587,.3894;-4.0382,-3.5997,-.005;-4.2786,-4.0621,.8041;-3.9285,-2.67,.2692;-1.888,2.9644,2.4676;-1.2803,2.2482,2.6922;-2.6471,2.5036,2.0541;2.4081,2.4813,3.2899;1.5106,2.1316,3.3193;2.9323,1.724,3.007;-1.1537,-1.101,-3.4435;-2.0238,-.9221,-3.0354;-.6465,-1.521,-2.7212;2.6074,-1.7416,-2.7783;3.3046,-1.9211,-2.1111;1.7838,-2.0136,-2.3372;2.2283,-3.2474,.6367;2.1,-2.6108,1.3512;1.5683,-2.9828,-.0253;-3.541,-.6079,-2.0906;-4.2577,-1.2016,-2.336;-3.3518,-.8107,-1.1492;-1.0986,2.0685,-1.143;-.8423,2.8679,-.6248;-.8703,1.3213,-.568;-3.8426,2.1199,-1.3045;-3.9718,1.2297,-1.6741;-2.8658,2.2018,-1.2942;.0533,1.2754,-3.4498;-.3985,.3909,-3.5217;-.3481,1.6742,-2.6425;.2001,-2.1559,-1.2375;-.4302,-2.8333,-.8887;.1462,-1.3947,-.6236; 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 3416.7163901810 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 0.060 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 0.112 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:.2277,-.4077,1.948;-.7412,-1.4128,2.1484;-.0837,.6704,2.8305;1.4836,-.909,2.3699;.2132,-.0153,.5754;1.0209,.4777,.3059;2.4841,-.2257,-2.8061;-3.5348,-.1678,.9587;-2.3138,-3.9371,-.1681;2.3075,3.4095,1.7147;2.3724,.7946,-2.7675;1.3732,1.0122,-3.0829;2.4186,1.3165,-.2737;3.1834,.8895,.1874;2.4325,1.0502,-1.78;2.3658,2.2527,.0588;-1.3464,-4.1033,-.2079;-1.0551,-4.0613,.7084;-3.2392,-1.0362,.605;-2.3639,-1.1924,.981;2.2119,3.7407,.8002;1.2597,3.9414,.7097;-.514,4.1026,.4981;-1.0468,3.7477,1.258;-.8983,4.956,.2726;-3.9244,1.5084,1.2922;-4.8012,1.6506,1.6636;-3.9796,1.7985,.3445;4.3129,-2.1689,-.6669;3.6187,-2.6465,-.1495;5.0603,-2.7721,-.7333;4.4298,.034,.9636;3.9787,-.2772,1.7553;4.4869,-.7587,.3894;-4.0382,-3.5997,-.005;-4.2786,-4.0621,.8041;-3.9285,-2.67,.2692;-1.888,2.9644,2.4676;-1.2803,2.2482,2.6922;-2.6471,2.5036,2.0541;2.4081,2.4813,3.2899;1.5106,2.1316,3.3193;2.9323,1.724,3.007;-1.1537,-1.101,-3.4435;-2.0238,-.9221,-3.0354;-.6465,-1.521,-2.7212;2.6074,-1.7416,-2.7783;3.3046,-1.9211,-2.1111;1.7838,-2.0136,-2.3372;2.2283,-3.2474,.6367;2.1,-2.6108,1.3512;1.5683,-2.9828,-.0253;-3.541,-.6079,-2.0906;-4.2577,-1.2016,-2.336;-3.3518,-.8107,-1.1492;-1.0986,2.0685,-1.143;-.8423,2.8679,-.6248;-.8703,1.3213,-.568;-3.8426,2.1199,-1.3045;-3.9718,1.2297,-1.6741;-2.8658,2.2018,-1.2942;.0533,1.2754,-3.4498;-.3985,.3909,-3.5217;-.3481,1.6742,-2.6425;.2001,-2.1559,-1.2375;-.4302,-2.8333,-.8887;.1462,-1.3947,-.6236; 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 4670 GEPOL Volume 2711.1371 GEPOL Surface-area 1961.5450 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11537363 3416.71639018 -5342.83176381 -9477.91792043 4135.08615662 -0.14556139 -3840.02312962 1913.90775599 2.00637837 120.999855111302 120.999855111302 241.999710222604 -124.380468867705 -10.911915396794 -135.292384264499 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:.2282,-.4155,1.9464;-.7495,-1.4146,2.1399;-.0752,.66,2.8357;1.4821,-.9261,2.3681;.2203,-.0159,.5736;1.0292,.477,.3047;2.4935,-.2251,-2.8022;-3.5388,-.1666,.9559;-2.3108,-3.9344,-.1627;2.2996,3.41,1.7146;2.3721,.7945,-2.7704;1.3698,.9991,-3.0833;2.4226,1.3183,-.2776;3.1891,.8919,.1815;2.4308,1.0554,-1.7841;2.3703,2.254,.0568;-1.3429,-4.0992,-.2006;-1.0551,-4.0518,.7166;-3.2435,-1.0347,.6022;-2.3655,-1.1878,.9747;2.2112,3.7413,.7996;1.2598,3.9426,.7039;-.5139,4.1024,.4981;-1.0453,3.746,1.258;-.9006,4.9554,.2746;-3.9267,1.5121,1.2926;-4.8052,1.6501,1.6622;-3.982,1.8013,.3446;4.3109,-2.1679,-.6648;3.6184,-2.6465,-.1466;5.0571,-2.7727,-.731;4.4313,.0357,.9642;3.9758,-.2727,1.7549;4.4851,-.7594,.3924;-4.0373,-3.5992,-.0018;-4.2799,-4.0594,.8078;-3.9274,-2.6687,.269;-1.8886,2.96,2.4697;-1.2805,2.2452,2.696;-2.6481,2.4992,2.0563;2.3898,2.4811,3.2925;1.5041,2.0904,3.3026;2.9574,1.7485,3.0155;-1.1547,-1.0996,-3.4427;-2.0253,-.9228,-3.0339;-.6466,-1.5202,-2.7215;2.6075,-1.7412,-2.778;3.3041,-1.9229,-2.1107;1.7836,-2.013,-2.3368;2.2287,-3.2475,.6448;2.1,-2.5963,1.3446;1.5699,-2.9935,-.0216;-3.5413,-.6063,-2.0928;-4.2607,-1.1984,-2.3344;-3.3541,-.8084,-1.1505;-1.1012,2.0696,-1.1432;-.8443,2.8697,-.6265;-.8664,1.3232,-.5691;-3.8441,2.1217,-1.3047;-3.9738,1.2317,-1.6747;-2.8668,2.2015,-1.2939;.0532,1.2776,-3.4493;-.4031,.3959,-3.5226;-.3469,1.678,-2.6421;.203,-2.1564,-1.2384;-.4268,-2.8346,-.8889;.1536,-1.3942,-.6237; 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 3416.3893553311 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 1.800e-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 0.242 sec Total time needed 0.300 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:.2282,-.4155,1.9464;-.7495,-1.4146,2.1399;-.0752,.66,2.8357;1.4821,-.9261,2.3681;.2203,-.0159,.5736;1.0292,.477,.3047;2.4935,-.2251,-2.8022;-3.5388,-.1666,.9559;-2.3108,-3.9344,-.1627;2.2996,3.41,1.7146;2.3721,.7945,-2.7704;1.3698,.9991,-3.0833;2.4226,1.3183,-.2776;3.1891,.8919,.1815;2.4308,1.0554,-1.7841;2.3703,2.254,.0568;-1.3429,-4.0992,-.2006;-1.0551,-4.0518,.7166;-3.2435,-1.0347,.6022;-2.3655,-1.1878,.9747;2.2112,3.7413,.7996;1.2598,3.9426,.7039;-.5139,4.1024,.4981;-1.0453,3.746,1.258;-.9006,4.9554,.2746;-3.9267,1.5121,1.2926;-4.8052,1.6501,1.6622;-3.982,1.8013,.3446;4.3109,-2.1679,-.6648;3.6184,-2.6465,-.1466;5.0571,-2.7727,-.731;4.4313,.0357,.9642;3.9758,-.2727,1.7549;4.4851,-.7594,.3924;-4.0373,-3.5992,-.0018;-4.2799,-4.0594,.8078;-3.9274,-2.6687,.269;-1.8886,2.96,2.4697;-1.2805,2.2452,2.696;-2.6481,2.4992,2.0563;2.3898,2.4811,3.2925;1.5041,2.0904,3.3026;2.9574,1.7485,3.0155;-1.1547,-1.0996,-3.4427;-2.0253,-.9228,-3.0339;-.6466,-1.5202,-2.7215;2.6075,-1.7412,-2.778;3.3041,-1.9229,-2.1107;1.7836,-2.013,-2.3368;2.2287,-3.2475,.6448;2.1,-2.5963,1.3446;1.5699,-2.9935,-.0216;-3.5413,-.6063,-2.0928;-4.2607,-1.1984,-2.3344;-3.3541,-.8084,-1.1505;-1.1012,2.0696,-1.1432;-.8443,2.8697,-.6265;-.8664,1.3232,-.5691;-3.8441,2.1217,-1.3047;-3.9738,1.2317,-1.6747;-2.8668,2.2015,-1.2939;.0532,1.2776,-3.4493;-.4031,.3959,-3.5226;-.3469,1.678,-2.6421;.203,-2.1564,-1.2384;-.4268,-2.8346,-.8889;.1536,-1.3942,-.6237; 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 4663 GEPOL Volume 2711.1418 GEPOL Surface-area 1961.8186 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 1.9s -1926.11566461 3416.38935533 -5342.50501994 -9477.22894001 4134.72392007 -0.14566281 -3839.98659887 1913.87093426 2.00639789 120.999876530812 120.999876530812 241.999753061624 -124.376008299202 -10.911607210911 -135.287615510114 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:.2308,-.4193,1.9447;-.7538,-1.4121,2.1353;-.066,.6558,2.8367;1.4824,-.9381,2.3654;.2256,-.0168,.5724;1.0346,.4764,.3035;2.4872,-.2266,-2.807;-3.5419,-.1656,.954;-2.308,-3.9329,-.1587;2.2925,3.4088,1.7155;2.3732,.7939,-2.7729;1.3722,1.008,-3.0837;2.4254,1.3191,-.2803;3.1917,.894,.1803;2.4354,1.0531,-1.7862;2.3712,2.2547,.0542;-1.3399,-4.0967,-.1949;-1.0541,-4.0441,.7228;-3.2463,-1.0331,.5994;-2.367,-1.1844,.97;2.2103,3.7408,.8;1.2595,3.9434,.7001;-.5145,4.1023,.4982;-1.0445,3.7448,1.2583;-.9029,4.955,.2765;-3.9289,1.5144,1.2931;-4.8083,1.6504,1.6612;-3.9836,1.8036,.345;4.3105,-2.1676,-.6623;3.6184,-2.6468,-.1444;5.056,-2.7733,-.729;4.4327,.0374,.9644;3.975,-.2692,1.7546;4.4851,-.7589,.394;-4.036,-3.5989,.0006;-4.28,-4.0573,.8108;-3.9268,-2.6676,.2693;-1.8892,2.9568,2.471;-1.2809,2.2429,2.6987;-2.6487,2.4958,2.0575;2.3767,2.476,3.2917;1.5005,2.0633,3.2883;2.9667,1.7587,3.0216;-1.1567,-1.0995,-3.4421;-2.0269,-.922,-3.0325;-.6479,-1.5198,-2.7214;2.6077,-1.7419,-2.7763;3.3043,-1.921,-2.1083;1.7841,-2.0139,-2.3345;2.2292,-3.2472,.6509;2.0981,-2.5859,1.3415;1.5717,-3.0017,-.0199;-3.5424,-.6048,-2.0944;-4.2633,-1.196,-2.3339;-3.3559,-.8061,-1.1516;-1.1022,2.0695,-1.1432;-.8452,2.8699,-.627;-.8643,1.3236,-.5697;-3.8446,2.1234,-1.3045;-3.9751,1.2337,-1.6749;-2.867,2.2014,-1.293;.053,1.2775,-3.4491;-.4008,.3946,-3.5216;-.3487,1.6784,-2.643;.2045,-2.1565,-1.2396;-.4245,-2.8344,-.888;.1594,-1.3948,-.6238; 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 3416.5632365340 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 1.795e-02 Time for diagonalization 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.110 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:.2308,-.4193,1.9447;-.7538,-1.4121,2.1353;-.066,.6558,2.8367;1.4824,-.9381,2.3654;.2256,-.0168,.5724;1.0346,.4764,.3035;2.4872,-.2266,-2.807;-3.5419,-.1656,.954;-2.308,-3.9329,-.1587;2.2925,3.4088,1.7155;2.3732,.7939,-2.7729;1.3722,1.008,-3.0837;2.4254,1.3191,-.2803;3.1917,.894,.1803;2.4354,1.0531,-1.7862;2.3712,2.2547,.0542;-1.3399,-4.0967,-.1949;-1.0541,-4.0441,.7228;-3.2463,-1.0331,.5994;-2.367,-1.1844,.97;2.2103,3.7408,.8;1.2595,3.9434,.7001;-.5145,4.1023,.4982;-1.0445,3.7448,1.2583;-.9029,4.955,.2765;-3.9289,1.5144,1.2931;-4.8083,1.6504,1.6612;-3.9836,1.8036,.345;4.3105,-2.1676,-.6623;3.6184,-2.6468,-.1444;5.056,-2.7733,-.729;4.4327,.0374,.9644;3.975,-.2692,1.7546;4.4851,-.7589,.394;-4.036,-3.5989,.0006;-4.28,-4.0573,.8108;-3.9268,-2.6676,.2693;-1.8892,2.9568,2.471;-1.2809,2.2429,2.6987;-2.6487,2.4958,2.0575;2.3767,2.476,3.2917;1.5005,2.0633,3.2883;2.9667,1.7587,3.0216;-1.1567,-1.0995,-3.4421;-2.0269,-.922,-3.0325;-.6479,-1.5198,-2.7214;2.6077,-1.7419,-2.7763;3.3043,-1.921,-2.1083;1.7841,-2.0139,-2.3345;2.2292,-3.2472,.6509;2.0981,-2.5859,1.3415;1.5717,-3.0017,-.0199;-3.5424,-.6048,-2.0944;-4.2633,-1.196,-2.3339;-3.3559,-.8061,-1.1516;-1.1022,2.0695,-1.1432;-.8452,2.8699,-.627;-.8643,1.3236,-.5697;-3.8446,2.1234,-1.3045;-3.9751,1.2337,-1.6749;-2.867,2.2014,-1.293;.053,1.2775,-3.4491;-.4008,.3946,-3.5216;-.3487,1.6784,-2.643;.2045,-2.1565,-1.2396;-.4245,-2.8344,-.888;.1594,-1.3948,-.6238; 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 4660 GEPOL Volume 2710.3728 GEPOL Surface-area 1961.7097 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1926.11593707 3416.56323653 -5342.67917360 -9477.55205670 4134.87288310 -0.14565661 -3839.98586779 1913.86993072 2.00639856 120.999884243747 120.999884243747 241.999768487495 -124.375671348630 -10.911638481286 -135.287309829916 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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43 45 43 62 44 52 45 64 46 47 46 48 49 50 49 51 51 64 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 -0.035266750 -1925.910301913774 -4.99033 3.18043 -1.80990 3.63702 -4.95326 -1.31624 -18.85151 20.93485 2.08334 3.05754 7.77164 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:.2349,-.4194,1.9418;-.7541,-1.4064,2.1338;-.0569,.6576,2.8326;1.4843,-.9437,2.3624;.2308,-.0187,.5705;1.0383,.4766,.3015;2.4832,-.2282,-2.8101;-3.5447,-.1643,.9523;-2.3046,-3.9321,-.1539;2.288,3.4042,1.7159;2.3743,.793,-2.775;1.3743,1.0135,-3.0851;2.4281,1.32,-.2827;3.1935,.8957,.18;2.4388,1.0516,-1.7883;2.3712,2.2551,.0527;-1.3364,-4.0947,-.1886;-1.0512,-4.0368,.729;-3.2479,-1.0308,.5959;-2.3685,-1.181,.9654;2.2081,3.7399,.8015;1.2573,3.9428,.701;-.5166,4.102,.4988;-1.0456,3.7437,1.2587;-.9059,4.9545,.2782;-3.9316,1.5157,1.2936;-4.8113,1.6517,1.6609;-3.9852,1.8058,.3457;4.3114,-2.167,-.66;3.6196,-2.6453,-.1408;5.0565,-2.7733,-.7267;4.4345,.0399,.9642;3.9769,-.2657,1.7544;4.4876,-.7566,.3943;-4.0338,-3.5985,.003;-4.2786,-4.0555,.8137;-3.9261,-2.6665,.2703;-1.8904,2.954,2.4722;-1.2817,2.2409,2.7006;-2.6497,2.4925,2.059;2.3712,2.4632,3.2869;1.4998,2.0534,3.2785;2.9574,1.7494,3.0223;-1.1588,-1.0991,-3.4416;-2.0288,-.9207,-3.0321;-.6499,-1.5193,-2.721;2.6076,-1.7428,-2.7741;3.3041,-1.92,-2.1054;1.7839,-2.0146,-2.332;2.2305,-3.2471,.6544;2.0932,-2.5831,1.3423;1.5741,-3.0077,-.0195;-3.5444,-.6026,-2.096;-4.2658,-1.1935,-2.3353;-3.3579,-.8035,-1.153;-1.102,2.0685,-1.1429;-.8456,2.8687,-.6261;-.8638,1.3227,-.5701;-3.8444,2.1257,-1.3038;-3.9763,1.2366,-1.6749;-2.8667,2.2019,-1.2917;.053,1.2773,-3.4493;-.3998,.3939,-3.521;-.3488,1.6781,-2.6433;.2053,-2.1567,-1.2418;-.4226,-2.8332,-.8863;.1637,-1.3956,-.6261; 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 3417.2358971551 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 1.787e-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 0.058 sec Total time needed 0.117 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:.2349,-.4194,1.9418;-.7541,-1.4064,2.1338;-.0569,.6576,2.8326;1.4843,-.9437,2.3624;.2308,-.0187,.5705;1.0383,.4766,.3015;2.4832,-.2282,-2.8101;-3.5447,-.1643,.9523;-2.3046,-3.9321,-.1539;2.288,3.4042,1.7159;2.3743,.793,-2.775;1.3743,1.0135,-3.0851;2.4281,1.32,-.2827;3.1935,.8957,.18;2.4388,1.0516,-1.7883;2.3712,2.2551,.0527;-1.3364,-4.0947,-.1886;-1.0512,-4.0368,.729;-3.2479,-1.0308,.5959;-2.3685,-1.181,.9654;2.2081,3.7399,.8015;1.2573,3.9428,.701;-.5166,4.102,.4988;-1.0456,3.7437,1.2587;-.9059,4.9545,.2782;-3.9316,1.5157,1.2936;-4.8113,1.6517,1.6609;-3.9852,1.8058,.3457;4.3114,-2.167,-.66;3.6196,-2.6453,-.1408;5.0565,-2.7733,-.7267;4.4345,.0399,.9642;3.9769,-.2657,1.7544;4.4876,-.7566,.3943;-4.0338,-3.5985,.003;-4.2786,-4.0555,.8137;-3.9261,-2.6665,.2703;-1.8904,2.954,2.4722;-1.2817,2.2409,2.7006;-2.6497,2.4925,2.059;2.3712,2.4632,3.2869;1.4998,2.0534,3.2785;2.9574,1.7494,3.0223;-1.1588,-1.0991,-3.4416;-2.0288,-.9207,-3.0321;-.6499,-1.5193,-2.721;2.6076,-1.7428,-2.7741;3.3041,-1.92,-2.1054;1.7839,-2.0146,-2.332;2.2305,-3.2471,.6544;2.0932,-2.5831,1.3423;1.5741,-3.0077,-.0195;-3.5444,-.6026,-2.096;-4.2658,-1.1935,-2.3353;-3.3579,-.8035,-1.153;-1.102,2.0685,-1.1429;-.8456,2.8687,-.6261;-.8638,1.3227,-.5701;-3.8444,2.1257,-1.3038;-3.9763,1.2366,-1.6749;-2.8667,2.2019,-1.2917;.053,1.2773,-3.4493;-.3998,.3939,-3.521;-.3488,1.6781,-2.6433;.2053,-2.1567,-1.2418;-.4226,-2.8332,-.8863;.1637,-1.3956,-.6261; 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 4664 GEPOL Volume 2709.4189 GEPOL Surface-area 1961.0547 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s -1926.11611233 3417.23589716 -5343.35200948 -9478.86095918 4135.50894969 -0.14557265 -3840.01899611 1913.90288378 2.00638132 120.999882666691 120.999882666691 241.999765333381 -124.379895568296 -10.912045759001 -135.291941327297 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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43 45 43 62 44 52 45 64 46 47 46 48 49 50 49 51 51 64 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 -0.035279375 -1925.910361766849 -5.03599 3.20879 -1.82720 3.64513 -4.94899 -1.30386 -18.82237 20.90856 2.08619 3.06446 7.78925 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:.2392,-.4185,1.9376;-.7554,-1.3986,2.132;-.0455,.6614,2.827;1.4858,-.9493,2.359;.2375,-.0205,.5668;1.0437,.4767,.2979;2.4864,-.2295,-2.809;-3.5483,-.1625,.9501;-2.3005,-3.931,-.147;2.2823,3.3984,1.7168;2.3747,.7917,-2.7775;1.374,1.0079,-3.087;2.4321,1.3217,-.2858;3.1973,.8976,.1776;2.4397,1.0532,-1.7917;2.3729,2.2559,.0514;-1.332,-4.0922,-.1798;-1.0477,-4.0269,.7376;-3.2502,-1.0278,.592;-2.3697,-1.176,.9591;2.2051,3.7389,.8038;1.2545,3.9416,.7023;-.5192,4.1014,.4999;-1.0472,3.7422,1.2596;-.9095,4.9538,.2804;-3.935,1.5174,1.2944;-4.815,1.6533,1.6607;-3.9872,1.8085,.3468;4.3119,-2.1664,-.6572;3.6207,-2.6438,-.1365;5.0567,-2.7732,-.7242;4.437,.0427,.9639;3.9787,-.2609,1.7545;4.4901,-.7548,.3955;-4.0312,-3.5981,.0064;-4.277,-4.0527,.8181;-3.9249,-2.6651,.271;-1.8921,2.9507,2.4743;-1.2827,2.2385,2.7029;-2.6513,2.4889,2.0614;2.3506,2.4517,3.2855;1.4925,2.0127,3.2539;2.9683,1.7585,3.0313;-1.1612,-1.0977,-3.4412;-2.0313,-.9193,-3.0318;-.6523,-1.5186,-2.7208;2.6071,-1.7438,-2.7719;3.3033,-1.9209,-2.103;1.7831,-2.0153,-2.3297;2.2323,-3.2473,.6591;2.0886,-2.5793,1.3421;1.5772,-3.0157,-.0184;-3.5471,-.5996,-2.0981;-4.2692,-1.1897,-2.3372;-3.3612,-.8002,-1.1547;-1.1018,2.0676,-1.1425;-.8462,2.8676,-.6251;-.8624,1.3217,-.5706;-3.8441,2.1289,-1.3025;-3.978,1.2406,-1.6748;-2.8663,2.2029,-1.2901;.0531,1.2781,-3.4496;-.4019,.3959,-3.5214;-.3472,1.6789,-2.643;.2063,-2.1574,-1.2454;-.4202,-2.8329,-.8856;.1683,-1.3964,-.6296; 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 3417.9555630868 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 1.778e-02 Time for diagonalization 0.054 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 0.147 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:.2392,-.4185,1.9376;-.7554,-1.3986,2.132;-.0455,.6614,2.827;1.4858,-.9493,2.359;.2375,-.0205,.5668;1.0437,.4767,.2979;2.4864,-.2295,-2.809;-3.5483,-.1625,.9501;-2.3005,-3.931,-.147;2.2823,3.3984,1.7168;2.3747,.7917,-2.7775;1.374,1.0079,-3.087;2.4321,1.3217,-.2858;3.1973,.8976,.1776;2.4397,1.0532,-1.7917;2.3729,2.2559,.0514;-1.332,-4.0922,-.1798;-1.0477,-4.0269,.7376;-3.2502,-1.0278,.592;-2.3697,-1.176,.9591;2.2051,3.7389,.8038;1.2545,3.9416,.7023;-.5192,4.1014,.4999;-1.0472,3.7422,1.2596;-.9095,4.9538,.2804;-3.935,1.5174,1.2944;-4.815,1.6533,1.6607;-3.9872,1.8085,.3468;4.3119,-2.1664,-.6572;3.6207,-2.6438,-.1365;5.0567,-2.7732,-.7242;4.437,.0427,.9639;3.9787,-.2609,1.7545;4.4901,-.7548,.3955;-4.0312,-3.5981,.0064;-4.277,-4.0527,.8181;-3.9249,-2.6651,.271;-1.8921,2.9507,2.4743;-1.2827,2.2385,2.7029;-2.6513,2.4889,2.0614;2.3506,2.4517,3.2855;1.4925,2.0127,3.2539;2.9683,1.7585,3.0313;-1.1612,-1.0977,-3.4412;-2.0313,-.9193,-3.0318;-.6523,-1.5186,-2.7208;2.6071,-1.7438,-2.7719;3.3033,-1.9209,-2.103;1.7831,-2.0153,-2.3297;2.2323,-3.2473,.6591;2.0886,-2.5793,1.3421;1.5772,-3.0157,-.0184;-3.5471,-.5996,-2.0981;-4.2692,-1.1897,-2.3372;-3.3612,-.8002,-1.1547;-1.1018,2.0676,-1.1425;-.8462,2.8676,-.6251;-.8624,1.3217,-.5706;-3.8441,2.1289,-1.3025;-3.978,1.2406,-1.6748;-2.8663,2.2029,-1.2901;.0531,1.2781,-3.4496;-.4019,.3959,-3.5214;-.3472,1.6789,-2.643;.2063,-2.1574,-1.2454;-.4202,-2.8329,-.8856;.1683,-1.3964,-.6296; 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 4666 GEPOL Volume 2708.0422 GEPOL Surface-area 1960.2866 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1926.11651816 3417.95556309 -5344.07208125 -9480.26868404 4136.19660279 -0.14555281 -3840.01866769 1913.90214953 2.00638192 120.999867391376 120.999867391376 241.999734782753 -124.379852688759 -10.912223291415 -135.292075980174 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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64 46 47 46 48 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 -0.035294291 -1925.910434443362 -5.05393 3.23802 -1.81592 3.62532 -4.94018 -1.31486 -18.79599 20.87239 2.07640 3.05579 7.76720 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:.2396,-.4126,1.9307;-.7541,-1.3917,2.1293;-.0483,.6718,2.8141;1.485,-.9403,2.3585;.2409,-.0216,.5591;1.0456,.4785,.2919;2.4878,-.2316,-2.8072;-3.5501,-.1605,.9489;-2.2967,-3.929,-.1395;2.2752,3.3932,1.7221;2.375,.7896,-2.7784;1.3743,1.0036,-3.0884;2.4354,1.3228,-.2873;3.2008,.8985,.1756;2.44,1.0535,-1.7935;2.3745,2.2562,.0513;-1.3285,-4.0913,-.1715;-1.0428,-4.0213,.7449;-3.2509,-1.0248,.589;-2.3695,-1.1722,.9545;2.202,3.7359,.8096;1.2519,3.9398,.7042;-.5227,4.0997,.5027;-1.051,3.7412,1.2625;-.9124,4.952,.282;-3.938,1.5168,1.2954;-4.8175,1.6549,1.6622;-3.9892,1.809,.3481;4.3135,-2.1662,-.6548;3.6217,-2.6439,-.135;5.0589,-2.7721,-.7223;4.439,.0442,.9644;3.9822,-.2576,1.7565;4.4915,-.7539,.3971;-4.0285,-3.5984,.0093;-4.2737,-4.0515,.8221;-3.9229,-2.6649,.2723;-1.8959,2.9504,2.4771;-1.2856,2.238,2.7031;-2.6544,2.4889,2.0626;2.3438,2.4405,3.2849;1.4929,1.9861,3.2361;2.979,1.7586,3.0373;-1.1639,-1.0962,-3.4419;-2.0337,-.9166,-3.0327;-.6556,-1.5183,-2.7217;2.6066,-1.7456,-2.7695;3.303,-1.9222,-2.1007;1.7824,-2.017,-2.3274;2.2346,-3.2484,.6594;2.0911,-2.5839,1.3452;1.5802,-3.0149,-.0171;-3.5509,-.5961,-2.0996;-4.2718,-1.1865,-2.3413;-3.3651,-.7975,-1.1564;-1.1002,2.0664,-1.1418;-.8457,2.8658,-.623;-.8621,1.3193,-.5708;-3.8432,2.1325,-1.3003;-3.9792,1.2451,-1.6739;-2.8653,2.2049,-1.2882;.0536,1.2777,-3.4503;-.4025,.396,-3.5222;-.3459,1.6781,-2.6431;.205,-2.1588,-1.2514;-.4186,-2.836,-.8903;.1685,-1.4004,-.6324; 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 3418.7169714901 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 1.771e-02 Time for diagonalization 0.056 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 0.108 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:.2396,-.4126,1.9307;-.7541,-1.3917,2.1293;-.0483,.6718,2.8141;1.485,-.9403,2.3585;.2409,-.0216,.5591;1.0456,.4785,.2919;2.4878,-.2316,-2.8072;-3.5501,-.1605,.9489;-2.2967,-3.929,-.1395;2.2752,3.3932,1.7221;2.375,.7896,-2.7784;1.3743,1.0036,-3.0884;2.4354,1.3228,-.2873;3.2008,.8985,.1756;2.44,1.0535,-1.7935;2.3745,2.2562,.0513;-1.3285,-4.0913,-.1715;-1.0428,-4.0213,.7449;-3.2509,-1.0248,.589;-2.3695,-1.1722,.9545;2.202,3.7359,.8096;1.2519,3.9398,.7042;-.5227,4.0997,.5027;-1.051,3.7412,1.2625;-.9124,4.952,.282;-3.938,1.5168,1.2954;-4.8175,1.6549,1.6622;-3.9892,1.809,.3481;4.3135,-2.1662,-.6548;3.6217,-2.6439,-.135;5.0589,-2.7721,-.7223;4.439,.0442,.9644;3.9822,-.2576,1.7565;4.4915,-.7539,.3971;-4.0285,-3.5984,.0093;-4.2737,-4.0515,.8221;-3.9229,-2.6649,.2723;-1.8959,2.9504,2.4771;-1.2856,2.238,2.7031;-2.6544,2.4889,2.0626;2.3438,2.4405,3.2849;1.4929,1.9861,3.2361;2.979,1.7586,3.0373;-1.1639,-1.0962,-3.4419;-2.0337,-.9166,-3.0327;-.6556,-1.5183,-2.7217;2.6066,-1.7456,-2.7695;3.303,-1.9222,-2.1007;1.7824,-2.017,-2.3274;2.2346,-3.2484,.6594;2.0911,-2.5839,1.3452;1.5802,-3.0149,-.0171;-3.5509,-.5961,-2.0996;-4.2718,-1.1865,-2.3413;-3.3651,-.7975,-1.1564;-1.1002,2.0664,-1.1418;-.8457,2.8658,-.623;-.8621,1.3193,-.5708;-3.8432,2.1325,-1.3003;-3.9792,1.2451,-1.6739;-2.8653,2.2049,-1.2882;.0536,1.2777,-3.4503;-.4025,.396,-3.5222;-.3459,1.6781,-2.6431;.205,-2.1588,-1.2514;-.4186,-2.836,-.8903;.1685,-1.4004,-.6324; 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 4667 GEPOL Volume 2707.1917 GEPOL Surface-area 1959.4313 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11674535 3418.71697149 -5344.83371684 -9481.78998198 4136.95626514 -0.14547422 -3840.02230207 1913.90555672 2.00638025 120.999840545692 120.999840545692 241.999681091385 -124.380380295006 -10.912412050209 -135.292792345215 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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44 43 45 43 62 44 52 45 64 46 47 46 48 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 -0.035307465 -1925.910467830060 -5.03216 3.23797 -1.79419 3.54652 -4.88841 -1.34189 -18.74490 20.81874 2.07384 3.05297 7.76003 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:.2399,-.4054,1.9165;-.7575,-1.3784,2.1191;-.0492,.6876,2.7913;1.4812,-.9339,2.3554;.2491,-.0241,.5435;1.0533,.4788,.2795;2.4889,-.2363,-2.8055;-3.5545,-.1569,.9459;-2.2881,-3.9286,-.1245;2.2654,3.3808,1.729;2.376,.7853,-2.7812;1.3752,.9979,-3.0905;2.4427,1.3261,-.2913;3.2073,.9018,.1731;2.443,1.0535,-1.798;2.3767,2.2577,.051;-1.3198,-4.0898,-.1543;-1.0327,-4.0062,.7607;-3.2535,-1.0191,.5821;-2.3693,-1.1637,.942;2.195,3.732,.8195;1.2452,3.9355,.712;-.5298,4.0968,.5075;-1.0592,3.7387,1.2669;-.9191,4.9489,.2853;-3.9443,1.5167,1.2974;-4.8238,1.6571,1.6635;-3.9925,1.8128,.3512;4.3162,-2.1656,-.6497;3.6251,-2.6432,-.1287;5.0624,-2.7702,-.718;4.4439,.0484,.9644;3.9885,-.2487,1.7592;4.4946,-.7522,.4005;-4.0216,-3.5993,.0163;-4.2673,-4.0476,.8316;-3.9193,-2.6639,.2737;-1.9031,2.949,2.4825;-1.2915,2.2362,2.7045;-2.6617,2.4881,2.0675;2.3326,2.4168,3.282;1.4963,1.9366,3.2041;2.9967,1.7563,3.048;-1.1695,-1.0936,-3.4431;-2.039,-.9121,-3.0342;-.6622,-1.5183,-2.7234;2.6058,-1.7493,-2.7644;3.3024,-1.9246,-2.0957;1.7812,-2.0206,-2.3225;2.2398,-3.2491,.6653;2.0925,-2.5829,1.3488;1.5861,-3.0219,-.0138;-3.5583,-.5891,-2.1038;-4.2785,-1.1789,-2.3482;-3.3732,-.7911,-1.1605;-1.0982,2.0642,-1.1406;-.8457,2.8628,-.6197;-.8588,1.3156,-.5719;-3.8422,2.1396,-1.2961;-3.9824,1.2542,-1.6725;-2.8642,2.2078,-1.2835;.0542,1.2768,-3.4513;-.4049,.3966,-3.5234;-.3434,1.6773,-2.6433;.2028,-2.1622,-1.2625;-.4156,-2.8389,-.8917;.1727,-1.4032,-.6436; 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 3419.9816444666 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 1.760e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.636 sec Total time needed 0.694 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:.2399,-.4054,1.9165;-.7575,-1.3784,2.1191;-.0492,.6876,2.7913;1.4812,-.9339,2.3554;.2491,-.0241,.5435;1.0533,.4788,.2795;2.4889,-.2363,-2.8055;-3.5545,-.1569,.9459;-2.2881,-3.9286,-.1245;2.2654,3.3808,1.729;2.376,.7853,-2.7812;1.3752,.9979,-3.0905;2.4427,1.3261,-.2913;3.2073,.9018,.1731;2.443,1.0535,-1.798;2.3767,2.2577,.051;-1.3198,-4.0898,-.1543;-1.0327,-4.0062,.7607;-3.2535,-1.0191,.5821;-2.3693,-1.1637,.942;2.195,3.732,.8195;1.2452,3.9355,.712;-.5298,4.0968,.5075;-1.0592,3.7387,1.2669;-.9191,4.9489,.2853;-3.9443,1.5167,1.2974;-4.8238,1.6571,1.6635;-3.9925,1.8128,.3512;4.3162,-2.1656,-.6497;3.6251,-2.6432,-.1287;5.0624,-2.7702,-.718;4.4439,.0484,.9644;3.9885,-.2487,1.7592;4.4946,-.7522,.4005;-4.0216,-3.5993,.0163;-4.2673,-4.0476,.8316;-3.9193,-2.6639,.2737;-1.9031,2.949,2.4825;-1.2915,2.2362,2.7045;-2.6617,2.4881,2.0675;2.3326,2.4168,3.282;1.4963,1.9366,3.2041;2.9967,1.7563,3.048;-1.1695,-1.0936,-3.4431;-2.039,-.9121,-3.0342;-.6622,-1.5183,-2.7234;2.6058,-1.7493,-2.7644;3.3024,-1.9246,-2.0957;1.7812,-2.0206,-2.3225;2.2398,-3.2491,.6653;2.0925,-2.5829,1.3488;1.5861,-3.0219,-.0138;-3.5583,-.5891,-2.1038;-4.2785,-1.1789,-2.3482;-3.3732,-.7911,-1.1605;-1.0982,2.0642,-1.1406;-.8457,2.8628,-.6197;-.8588,1.3156,-.5719;-3.8422,2.1396,-1.2961;-3.9824,1.2542,-1.6725;-2.8642,2.2078,-1.2835;.0542,1.2768,-3.4513;-.4049,.3966,-3.5234;-.3434,1.6773,-2.6433;.2028,-2.1622,-1.2625;-.4156,-2.8389,-.8917;.1727,-1.4032,-.6436; 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 4667 GEPOL Volume 2705.9242 GEPOL Surface-area 1957.3505 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -1926.11716217 3419.98164447 -5346.09880663 -9484.29435029 4138.19554366 -0.14551867 -3840.02018928 1913.90302711 2.00638179 120.999821146907 120.999821146907 241.999642293814 -124.380156893759 -10.912658927935 -135.292815821694 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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45 64 46 47 46 48 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 -0.035331934 -1925.910494923723 -4.98660 3.23062 -1.75598 3.44939 -4.82101 -1.37162 -18.62867 20.70790 2.07923 3.04762 7.74643 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:.2369,-.4035,1.9132;-.7602,-1.3773,2.1154;-.0543,.6911,2.7865;1.4776,-.9307,2.3545;.2477,-.0233,.5395;1.0535,.4778,.2763;2.4887,-.2373,-2.805;-3.5546,-.1566,.9454;-2.2868,-3.9292,-.1229;2.2676,3.3797,1.7301;2.3759,.7844,-2.7807;1.3753,.9972,-3.0901;2.443,1.3263,-.2908;3.2075,.9021,.1737;2.4431,1.0529,-1.7977;2.3763,2.2577,.0519;-1.3185,-4.0905,-.1532;-1.0307,-4.0069,.7614;-3.2534,-1.0187,.5814;-2.3692,-1.1633,.9412;2.194,3.7314,.8211;1.2439,3.934,.716;-.5311,4.0962,.5087;-1.0616,3.7386,1.2679;-.9197,4.9483,.2853;-3.9449,1.516,1.2976;-4.8244,1.6563,1.664;-3.9932,1.8123,.3515;4.3169,-2.1655,-.6491;3.626,-2.6437,-.1285;5.0636,-2.7694,-.7175;4.4446,.0488,.9643;3.9901,-.2481,1.7597;4.4949,-.752,.4007;-4.02,-3.6,.0172;-4.2656,-4.048,.8328;-3.9181,-2.6644,.2742;-1.9052,2.9507,2.4832;-1.2936,2.2372,2.7035;-2.6639,2.4902,2.0682;2.3427,2.4148,3.2809;1.5035,1.9443,3.2127;2.9958,1.7484,3.044;-1.1701,-1.0934,-3.444;-2.0396,-.9117,-3.0352;-.6632,-1.5189,-2.7243;2.6061,-1.7501,-2.7639;3.3026,-1.9253,-2.0952;1.7814,-2.0216,-2.3222;2.2406,-3.2487,.6656;2.0945,-2.5837,1.3504;1.5864,-3.0203,-.0126;-3.5594,-.588,-2.1045;-4.2794,-1.1779,-2.3495;-3.3742,-.7904,-1.1614;-1.0978,2.0639,-1.1403;-.8456,2.8624,-.6191;-.8576,1.315,-.572;-3.842,2.1404,-1.2952;-3.9826,1.2553,-1.6721;-2.864,2.2082,-1.2828;.0543,1.276,-3.4514;-.4051,.3959,-3.5236;-.3434,1.6767,-2.6434;.2017,-2.1628,-1.2642;-.4156,-2.8402,-.8929;.1709,-1.4033,-.6459; 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 3420.0552833540 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 1.763e-02 Time for diagonalization 0.053 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.047 sec Total time needed 0.101 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:.2369,-.4035,1.9132;-.7602,-1.3773,2.1154;-.0543,.6911,2.7865;1.4776,-.9307,2.3545;.2477,-.0233,.5395;1.0535,.4778,.2763;2.4887,-.2373,-2.805;-3.5546,-.1566,.9454;-2.2868,-3.9292,-.1229;2.2676,3.3797,1.7301;2.3759,.7844,-2.7807;1.3753,.9972,-3.0901;2.443,1.3263,-.2908;3.2075,.9021,.1737;2.4431,1.0529,-1.7977;2.3763,2.2577,.0519;-1.3185,-4.0905,-.1532;-1.0307,-4.0069,.7614;-3.2534,-1.0187,.5814;-2.3692,-1.1633,.9412;2.194,3.7314,.8211;1.2439,3.934,.716;-.5311,4.0962,.5087;-1.0616,3.7386,1.2679;-.9197,4.9483,.2853;-3.9449,1.516,1.2976;-4.8244,1.6563,1.664;-3.9932,1.8123,.3515;4.3169,-2.1655,-.6491;3.626,-2.6437,-.1285;5.0636,-2.7694,-.7175;4.4446,.0488,.9643;3.9901,-.2481,1.7597;4.4949,-.752,.4007;-4.02,-3.6,.0172;-4.2656,-4.048,.8328;-3.9181,-2.6644,.2742;-1.9052,2.9507,2.4832;-1.2936,2.2372,2.7035;-2.6639,2.4902,2.0682;2.3427,2.4148,3.2809;1.5035,1.9443,3.2127;2.9958,1.7484,3.044;-1.1701,-1.0934,-3.444;-2.0396,-.9117,-3.0352;-.6632,-1.5189,-2.7243;2.6061,-1.7501,-2.7639;3.3026,-1.9253,-2.0952;1.7814,-2.0216,-2.3222;2.2406,-3.2487,.6656;2.0945,-2.5837,1.3504;1.5864,-3.0203,-.0126;-3.5594,-.588,-2.1045;-4.2794,-1.1779,-2.3495;-3.3742,-.7904,-1.1614;-1.0978,2.0639,-1.1403;-.8456,2.8624,-.6191;-.8576,1.315,-.572;-3.842,2.1404,-1.2952;-3.9826,1.2553,-1.6721;-2.864,2.2082,-1.2828;.0543,1.276,-3.4514;-.4051,.3959,-3.5236;-.3434,1.6767,-2.6434;.2017,-2.1628,-1.2642;-.4156,-2.8402,-.8929;.1709,-1.4033,-.6459; 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 4665 GEPOL Volume 2705.8667 GEPOL Surface-area 1957.5953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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45 64 46 47 46 48 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 -0.035330755 -1925.910514786694 -4.95711 3.20759 -1.74953 3.42504 -4.80475 -1.37970 -18.59030 20.68422 2.09391 3.05760 7.77179 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:.2369,-.4035,1.9132;-.7602,-1.3773,2.1154;-.0543,.6911,2.7865;1.4776,-.9307,2.3545;.2477,-.0233,.5395;1.0535,.4778,.2763;2.4887,-.2373,-2.805;-3.5546,-.1566,.9454;-2.2868,-3.9292,-.1229;2.2676,3.3797,1.7301;2.3759,.7844,-2.7807;1.3753,.9972,-3.0901;2.443,1.3263,-.2908;3.2075,.9021,.1737;2.4431,1.0529,-1.7977;2.3763,2.2577,.0519;-1.3185,-4.0905,-.1532;-1.0307,-4.0069,.7614;-3.2534,-1.0187,.5814;-2.3692,-1.1633,.9412;2.194,3.7314,.8211;1.2439,3.934,.716;-.5311,4.0962,.5087;-1.0616,3.7386,1.2679;-.9197,4.9483,.2853;-3.9449,1.516,1.2976;-4.8244,1.6563,1.664;-3.9932,1.8123,.3515;4.3169,-2.1655,-.6491;3.626,-2.6437,-.1285;5.0636,-2.7694,-.7175;4.4446,.0488,.9643;3.9901,-.2481,1.7597;4.4949,-.752,.4007;-4.02,-3.6,.0172;-4.2656,-4.048,.8328;-3.9181,-2.6644,.2742;-1.9052,2.9507,2.4832;-1.2936,2.2372,2.7035;-2.6639,2.4902,2.0682;2.3427,2.4148,3.2809;1.5035,1.9443,3.2127;2.9958,1.7484,3.044;-1.1701,-1.0934,-3.444;-2.0396,-.9117,-3.0352;-.6632,-1.5189,-2.7243;2.6061,-1.7501,-2.7639;3.3026,-1.9253,-2.0952;1.7814,-2.0216,-2.3222;2.2406,-3.2487,.6656;2.0945,-2.5837,1.3504;1.5864,-3.0203,-.0126;-3.5594,-.588,-2.1045;-4.2794,-1.1779,-2.3495;-3.3742,-.7904,-1.1614;-1.0978,2.0639,-1.1403;-.8456,2.8624,-.6191;-.8576,1.315,-.572;-3.842,2.1404,-1.2952;-3.9826,1.2553,-1.6721;-2.864,2.2082,-1.2828;.0543,1.276,-3.4514;-.4051,.3959,-3.5236;-.3434,1.6767,-2.6434;.2017,-2.1628,-1.2642;-.4156,-2.8402,-.8929;.1709,-1.4033,-.6459; 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 3420.0552833540 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 1.763e-02 Time for diagonalization 0.053 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.128 sec Total time needed 0.183 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:.2369,-.4035,1.9132;-.7602,-1.3773,2.1154;-.0543,.6911,2.7865;1.4776,-.9307,2.3545;.2477,-.0233,.5395;1.0535,.4778,.2763;2.4887,-.2373,-2.805;-3.5546,-.1566,.9454;-2.2868,-3.9292,-.1229;2.2676,3.3797,1.7301;2.3759,.7844,-2.7807;1.3753,.9972,-3.0901;2.443,1.3263,-.2908;3.2075,.9021,.1737;2.4431,1.0529,-1.7977;2.3763,2.2577,.0519;-1.3185,-4.0905,-.1532;-1.0307,-4.0069,.7614;-3.2534,-1.0187,.5814;-2.3692,-1.1633,.9412;2.194,3.7314,.8211;1.2439,3.934,.716;-.5311,4.0962,.5087;-1.0616,3.7386,1.2679;-.9197,4.9483,.2853;-3.9449,1.516,1.2976;-4.8244,1.6563,1.664;-3.9932,1.8123,.3515;4.3169,-2.1655,-.6491;3.626,-2.6437,-.1285;5.0636,-2.7694,-.7175;4.4446,.0488,.9643;3.9901,-.2481,1.7597;4.4949,-.752,.4007;-4.02,-3.6,.0172;-4.2656,-4.048,.8328;-3.9181,-2.6644,.2742;-1.9052,2.9507,2.4832;-1.2936,2.2372,2.7035;-2.6639,2.4902,2.0682;2.3427,2.4148,3.2809;1.5035,1.9443,3.2127;2.9958,1.7484,3.044;-1.1701,-1.0934,-3.444;-2.0396,-.9117,-3.0352;-.6632,-1.5189,-2.7243;2.6061,-1.7501,-2.7639;3.3026,-1.9253,-2.0952;1.7814,-2.0216,-2.3222;2.2406,-3.2487,.6656;2.0945,-2.5837,1.3504;1.5864,-3.0203,-.0126;-3.5594,-.588,-2.1045;-4.2794,-1.1779,-2.3495;-3.3742,-.7904,-1.1614;-1.0978,2.0639,-1.1403;-.8456,2.8624,-.6191;-.8576,1.315,-.572;-3.842,2.1404,-1.2952;-3.9826,1.2553,-1.6721;-2.864,2.2082,-1.2828;.0543,1.276,-3.4514;-.4051,.3959,-3.5236;-.3434,1.6767,-2.6434;.2017,-2.1628,-1.2642;-.4156,-2.8402,-.8929;.1709,-1.4033,-.6459; 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 4665 GEPOL Volume 2705.8667 GEPOL Surface-area 1957.5953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s -1926.11707175 3420.05528335 -5346.17235511 -9484.45309666 4138.28074155 -0.14543197 -3840.02720115 1913.91012940 2.00637801 120.999816653466 120.999816653466 241.999633306931 -124.381323348904 -10.912727756154 -135.294051105057 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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