Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2034,-.5296,1.6588;1.763,-1.2435,1.1606;2.2747,.1898,1.0104;-1.9788,.4756,-1.5118;-2.0243,-.6745,.3326;1.542,.1381,-1.5733;1.9013,1.4652,-.4072;2.4229,2.2289,-.6777;-.4734,2.197,.7007;-.5772,3.091,1.0416;1.057,1.8255,-.0574;-.4167,1.6082,1.4925;-1.6962,-1.3639,.9667;-2.4421,-1.945,1.1461;-2.4168,.6352,-.6454;-1.8509,1.2988,-.2122;1.2544,-.6402,-2.0901;1.0416,-1.3053,-1.409;-1.115,.2382,-3.0054;-1.5221,-.5031,-3.4638;-.243,-.1059,-2.6942;.6793,-2.289,.0895;.7183,-3.2502,.11;-.2257,-2.0437,.3904;-.2487,.3702,2.681;.6483,.0613,2.4373;-.8371,-.2754,2.2507; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.4298829983 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.143e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2034,-.5296,1.6588;1.763,-1.2435,1.1606;2.2747,.1898,1.0104;-1.9788,.4756,-1.5118;-2.0243,-.6745,.3326;1.542,.1381,-1.5733;1.9013,1.4652,-.4072;2.4229,2.2289,-.6777;-.4734,2.197,.7007;-.5772,3.091,1.0416;1.057,1.8255,-.0574;-.4167,1.6082,1.4925;-1.6962,-1.3639,.9667;-2.4421,-1.945,1.1461;-2.4168,.6352,-.6454;-1.8509,1.2988,-.2122;1.2544,-.6402,-2.0901;1.0416,-1.3053,-1.409;-1.115,.2382,-3.0054;-1.5221,-.5031,-3.4638;-.243,-.1059,-2.6942;.6793,-2.289,.0895;.7183,-3.2502,.11;-.2257,-2.0437,.3904;-.2487,.3702,2.681;.6483,.0613,2.4373;-.8371,-.2754,2.2507; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1940 GEPOL Volume 1037.2944 GEPOL Surface-area 811.6812 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59732125 615.42988300 -1302.02720424 -2173.22277367 871.19556943 -0.06943540 -1368.85809715 682.26077591 2.00635614 45.000106047907 45.000106047907 90.000212095814 -45.099606605586 -4.025089995342 -49.124696600928 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3699 -530.2925 -530.2903 -530.2774 -529.9198 -529.8980 -529.8484 -529.7962 -529.7936 -30.5920 -30.3878 -30.2098 -30.1026 -29.9656 -29.8723 -29.6625 -29.4421 -29.4030 -16.3544 -16.3039 -16.0806 -15.9631 -15.8134 -15.6677 -15.6264 -15.6063 -15.5714 -13.5820 -13.1887 -12.7607 -12.4985 -12.3100 -12.0487 -11.8447 -11.7188 -11.2123 -10.2748 -10.2506 -10.1269 -10.0828 -9.9037 -9.8601 -9.8182 -9.7517 -9.7155 2.8042 4.0763 4.3789 4.4732 5.1298 5.7156 6.4954 6.7441 7.2685 7.8646 8.7654 8.8299 8.9063 9.0339 9.4903 9.6643 9.8732 10.1884 22.3027 22.4431 22.8891 23.2767 23.6751 23.8391 24.0599 24.4466 24.6458 24.9008 25.4004 25.5512 26.1735 26.2409 26.5830 26.7406 27.2968 27.5619 27.9008 28.1599 28.4186 28.6254 29.0311 29.7030 29.8565 30.4619 30.7819 31.3536 31.6029 31.7192 32.1706 32.3372 32.6750 32.9242 33.4966 33.8387 33.9685 34.1249 35.1234 35.6367 37.5746 38.5386 38.6186 39.4092 40.2333 46.1572 47.3059 48.1126 48.2331 48.2840 48.3243 48.3325 48.3861 48.4646 48.4691 48.5843 48.6105 48.6882 48.7638 48.7726 48.8582 48.9452 48.9804 49.0387 49.1097 49.2380 49.5144 49.5427 49.9385 50.4365 51.1196 52.1846 53.0627 53.2449 53.3696 54.2066 54.4460 54.5038 54.7569 55.1414 55.6606 67.9735 68.7430 69.0517 69.3212 69.6158 70.0748 70.3033 70.4818 70.5512 73.6495 74.0399 74.1564 74.4122 74.9045 75.3567 75.5525 75.6487 75.8600 686.3072 689.3818 691.0771 693.2612 693.8004 694.8627 695.8417 695.9868 696.5043 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.935998 0.451575 0.447340 0.453371 0.469254 0.455508 -0.897833 0.468773 -0.896065 0.470977 0.469859 0.466523 -0.902408 0.469825 -0.947779 0.451550 -0.946752 0.453228 -0.922430 0.455797 0.458898 -0.898018 0.469298 0.474222 -0.937269 0.446338 0.452217 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 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 8.9360 0.5484 0.5527 0.5466 0.5307 0.5445 8.8978 0.5312 8.8961 0.5290 0.5301 0.5335 8.9024 0.5302 8.9478 0.5485 8.9468 0.5468 8.9224 0.5442 0.5411 8.8980 0.5307 0.5258 8.9373 0.5537 0.5478 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 -0.9360 0.4516 0.4473 0.4534 0.4693 0.4555 -0.8978 0.4688 -0.8961 0.4710 0.4699 0.4665 -0.9024 0.4698 -0.9478 0.4515 -0.9468 0.4532 -0.9224 0.4558 0.4589 -0.8980 0.4693 0.4742 -0.9373 0.4463 0.4522 1.6019 0.8185 0.8188 0.8236 0.8067 0.8151 1.6813 0.7657 1.6904 0.7636 0.8013 0.8080 1.6816 0.7646 1.5959 0.8153 1.5970 0.8175 1.6145 0.7763 0.8182 1.6867 0.7652 0.7971 1.6065 0.8285 0.8154 1.6019 0.8185 0.8188 0.8236 0.8067 0.8151 1.6813 0.7657 1.6904 0.7636 0.8013 0.8080 1.6816 0.7646 1.5959 0.8153 1.5970 0.8175 1.6145 0.7763 0.8182 1.6867 0.7652 0.7971 1.6065 0.8285 0.8154 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6966 0.7150 0.1483 0.1214 0.1038 0.6636 0.1610 0.6189 0.1852 0.1297 0.6859 0.7634 0.6502 0.7618 0.1470 0.6286 0.1151 0.1765 0.7622 0.1494 0.1128 0.7011 0.6929 0.1721 0.1243 0.7775 0.6451 0.7628 0.6424 0.6818 0.7026 0 1 0 2 0 25 1 21 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010728272 -686.524691556448 -0.68787 -0.03286 -0.72073 -0.49599 0.00610 -0.48988 -0.10371 0.05274 -0.05097 0.87294 2.21885 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1996,-.5264,1.6606;1.7643,-1.2422,1.1609;2.2738,.1908,1.0102;-1.9777,.4736,-1.5117;-2.0223,-.6727,.3324;1.5391,.14,-1.5738;1.9019,1.4647,-.4052;2.4268,2.2266,-.6697;-.4729,2.197,.7008;-.5757,3.0908,1.0425;1.0581,1.8262,-.0555;-.4089,1.6085,1.4929;-1.6958,-1.3644,.9651;-2.4419,-1.9458,1.1414;-2.4138,.6348,-.6444;-1.8473,1.2992,-.2135;1.2523,-.638,-2.0911;1.0403,-1.3034,-1.4099;-1.118,.2347,-3.0092;-1.5269,-.512,-3.4565;-.2449,-.1062,-2.6967;.6788,-2.287,.0886;.7186,-3.2481,.1071;-.2263,-2.0438,.3897;-.2511,.3713,2.6788;.6463,.063,2.436;-.8379,-.2776,2.2512; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.6122427883 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.135e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1996,-.5264,1.6606;1.7643,-1.2422,1.1609;2.2738,.1908,1.0102;-1.9777,.4736,-1.5117;-2.0223,-.6727,.3324;1.5391,.14,-1.5738;1.9019,1.4647,-.4052;2.4268,2.2266,-.6697;-.4729,2.197,.7008;-.5757,3.0908,1.0425;1.0581,1.8262,-.0555;-.4089,1.6085,1.4929;-1.6958,-1.3644,.9651;-2.4419,-1.9458,1.1414;-2.4138,.6348,-.6444;-1.8473,1.2992,-.2135;1.2523,-.638,-2.0911;1.0403,-1.3034,-1.4099;-1.118,.2347,-3.0092;-1.5269,-.512,-3.4565;-.2449,-.1062,-2.6967;.6788,-2.287,.0886;.7186,-3.2481,.1071;-.2263,-2.0438,.3897;-.2511,.3713,2.6788;.6463,.063,2.436;-.8379,-.2776,2.2512; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1941 GEPOL Volume 1036.9483 GEPOL Surface-area 811.2647 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59743891 615.61224279 -1302.20968170 -2173.58470025 871.37501855 -0.06935638 -1368.86540817 682.26796925 2.00634570 45.000105018195 45.000105018195 90.000210036389 -45.100405092573 -4.025260295011 -49.125665387584 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3666 -530.2894 -530.2853 -530.2842 -529.9198 -529.8981 -529.8518 -529.7983 -529.7952 -30.5947 -30.3896 -30.2133 -30.1041 -29.9686 -29.8748 -29.6643 -29.4443 -29.4032 -16.3588 -16.3060 -16.0820 -15.9632 -15.8131 -15.6672 -15.6292 -15.6055 -15.5721 -13.5854 -13.1899 -12.7592 -12.4987 -12.3173 -12.0535 -11.8484 -11.7178 -11.2139 -10.2748 -10.2498 -10.1269 -10.0845 -9.9045 -9.8589 -9.8196 -9.7520 -9.7163 2.8082 4.0805 4.3847 4.4740 5.1344 5.7228 6.4983 6.7493 7.2717 7.8681 8.7711 8.8362 8.9119 9.0367 9.4984 9.6726 9.8772 10.1886 22.2964 22.4336 22.8850 23.2768 23.6669 23.8363 24.0567 24.4469 24.6437 24.8965 25.3973 25.5505 26.1752 26.2461 26.5952 26.7370 27.3032 27.5628 27.9058 28.1648 28.4260 28.6250 29.0314 29.7063 29.8721 30.4700 30.7892 31.3572 31.6065 31.7369 32.1696 32.3437 32.6719 32.9270 33.5126 33.8472 33.9761 34.1229 35.1371 35.6454 37.5613 38.5542 38.6113 39.4084 40.2244 46.1652 47.3097 48.1119 48.2342 48.2832 48.3213 48.3315 48.3843 48.4620 48.4719 48.5840 48.6097 48.6866 48.7609 48.7677 48.8588 48.9427 48.9795 49.0376 49.1049 49.2402 49.5057 49.5396 49.9396 50.4287 51.1192 52.1708 53.0720 53.2454 53.3649 54.2013 54.4359 54.4960 54.7563 55.1513 55.6469 67.9750 68.7472 69.0631 69.3562 69.6289 70.0895 70.3224 70.5078 70.5574 73.6949 74.0426 74.1914 74.3836 74.9285 75.3608 75.5859 75.6350 75.8737 686.3103 689.3894 691.0882 693.2708 693.8063 694.8756 695.8541 695.9921 696.5195 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.935935 0.451587 0.447472 0.453280 0.469328 0.455556 -0.897884 0.468756 -0.896240 0.470900 0.469924 0.466614 -0.902637 0.469733 -0.947717 0.451728 -0.946710 0.453226 -0.922424 0.455780 0.458906 -0.898119 0.469205 0.474199 -0.937363 0.446640 0.452194 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 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 8.9359 0.5484 0.5525 0.5467 0.5307 0.5444 8.8979 0.5312 8.8962 0.5291 0.5301 0.5334 8.9026 0.5303 8.9477 0.5483 8.9467 0.5468 8.9224 0.5442 0.5411 8.8981 0.5308 0.5258 8.9374 0.5534 0.5478 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 -0.9359 0.4516 0.4475 0.4533 0.4693 0.4556 -0.8979 0.4688 -0.8962 0.4709 0.4699 0.4666 -0.9026 0.4697 -0.9477 0.4517 -0.9467 0.4532 -0.9224 0.4558 0.4589 -0.8981 0.4692 0.4742 -0.9374 0.4466 0.4522 1.6022 0.8184 0.8188 0.8237 0.8066 0.8150 1.6813 0.7657 1.6903 0.7637 0.8013 0.8079 1.6812 0.7647 1.5961 0.8153 1.5971 0.8175 1.6146 0.7763 0.8182 1.6864 0.7653 0.7972 1.6067 0.8282 0.8155 1.6022 0.8184 0.8188 0.8237 0.8066 0.8150 1.6813 0.7657 1.6903 0.7637 0.8013 0.8079 1.6812 0.7647 1.5961 0.8153 1.5971 0.8175 1.6146 0.7763 0.8182 1.6864 0.7653 0.7972 1.6067 0.8282 0.8155 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6968 0.7145 0.1487 0.1211 0.1043 0.6636 0.1610 0.6183 0.1857 0.1295 0.6861 0.7634 0.6499 0.7619 0.1472 0.6278 0.1153 0.1771 0.7623 0.1496 0.1127 0.7008 0.6928 0.1721 0.1244 0.7776 0.6451 0.7629 0.6423 0.6811 0.7027 0 1 0 2 0 25 1 21 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010734755 -686.524745104792 -0.66967 -0.03145 -0.70112 -0.50477 0.00709 -0.49768 -0.09255 0.05363 -0.03893 0.86068 2.18767 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1963,-.5201,1.6642;1.7616,-1.2362,1.1651;2.2673,.1962,1.0123;-1.9753,.4712,-1.5112;-2.0171,-.67,.3295;1.5335,.1452,-1.576;1.9062,1.4628,-.3987;2.4384,2.2216,-.6505;-.4657,2.1975,.7021;-.5684,3.0903,1.0469;1.063,1.8265,-.0497;-.4139,1.6044,1.4931;-1.6942,-1.3651,.9613;-2.4403,-1.948,1.1309;-2.4052,.6345,-.6409;-1.836,1.2994,-.2143;1.2464,-.6319,-2.094;1.0366,-1.2977,-1.4124;-1.1272,.2228,-3.016;-1.5397,-.5338,-3.4433;-.2523,-.1123,-2.7017;.6789,-2.2823,.0848;.7185,-3.2432,.0991;-.2265,-2.0417,.3858;-.2515,.3749,2.6743;.6448,.0634,2.4305;-.84,-.2745,2.2494; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.0268642065 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.111e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1963,-.5201,1.6642;1.7616,-1.2362,1.1651;2.2673,.1962,1.0123;-1.9753,.4712,-1.5112;-2.0171,-.67,.3295;1.5335,.1452,-1.576;1.9062,1.4628,-.3987;2.4384,2.2216,-.6505;-.4657,2.1975,.7021;-.5684,3.0903,1.0469;1.063,1.8265,-.0497;-.4139,1.6044,1.4931;-1.6942,-1.3651,.9613;-2.4403,-1.948,1.1309;-2.4052,.6345,-.6409;-1.836,1.2994,-.2143;1.2464,-.6319,-2.094;1.0366,-1.2977,-1.4124;-1.1272,.2228,-3.016;-1.5397,-.5338,-3.4433;-.2523,-.1123,-2.7017;.6789,-2.2823,.0848;.7185,-3.2432,.0991;-.2265,-2.0417,.3858;-.2515,.3749,2.6743;.6448,.0634,2.4305;-.84,-.2745,2.2494; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1941 GEPOL Volume 1036.3501 GEPOL Surface-area 810.4956 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59765577 616.02686421 -1302.62451997 -2174.39015956 871.76563959 -0.06935443 -1368.87169707 682.27404131 2.00633706 45.000106706786 45.000106706786 90.000213413572 -45.101278887354 -4.025617317739 -49.126896205093 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3641 -530.2818 -530.2766 -530.2733 -529.9213 -529.9026 -529.8519 -529.8051 -529.7972 -30.5983 -30.3891 -30.2156 -30.1067 -29.9677 -29.8791 -29.6674 -29.4456 -29.4029 -16.3632 -16.3073 -16.0851 -15.9683 -15.8080 -15.6670 -15.6286 -15.6068 -15.5723 -13.5894 -13.1900 -12.7580 -12.5035 -12.3257 -12.0544 -11.8560 -11.7173 -11.2174 -10.2721 -10.2456 -10.1242 -10.0814 -9.9043 -9.8579 -9.8223 -9.7543 -9.7188 2.8147 4.0901 4.3941 4.4742 5.1431 5.7384 6.4989 6.7577 7.2832 7.8834 8.7889 8.8501 8.9276 9.0524 9.5137 9.6868 9.8916 10.1989 22.2851 22.4305 22.8693 23.2695 23.6659 23.8381 24.0565 24.4458 24.6422 24.8830 25.3848 25.5507 26.1789 26.2507 26.6108 26.7309 27.3109 27.5603 27.9234 28.1774 28.4372 28.6159 29.0278 29.7059 29.9057 30.4900 30.8019 31.3824 31.6020 31.7768 32.1768 32.3578 32.6672 32.9333 33.5534 33.8816 33.9912 34.1392 35.1616 35.6774 37.5551 38.5994 38.6043 39.4126 40.2300 46.1776 47.3184 48.1097 48.2362 48.2837 48.3217 48.3331 48.3776 48.4604 48.4727 48.5886 48.6102 48.6852 48.7598 48.7716 48.8591 48.9405 48.9784 49.0409 49.1012 49.2361 49.5085 49.5383 49.9285 50.4257 51.1242 52.1506 53.0882 53.2388 53.3526 54.1831 54.4269 54.5015 54.7539 55.1708 55.6181 68.0164 68.7797 69.1060 69.4219 69.6504 70.1110 70.3314 70.5599 70.5641 73.7050 74.0789 74.2388 74.4976 74.9802 75.3610 75.5794 75.6728 75.9117 686.3199 689.4111 691.1223 693.3166 693.8398 694.9157 695.9049 696.0117 696.5527 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.935962 0.451387 0.447706 0.453265 0.469667 0.455435 -0.897772 0.468747 -0.896987 0.470800 0.470185 0.466999 -0.903386 0.469535 -0.947467 0.452059 -0.946474 0.453249 -0.922498 0.455701 0.459055 -0.898299 0.468988 0.474167 -0.937267 0.446911 0.452257 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 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 8.9360 0.5486 0.5523 0.5467 0.5303 0.5446 8.8978 0.5313 8.8970 0.5292 0.5298 0.5330 8.9034 0.5305 8.9475 0.5479 8.9465 0.5468 8.9225 0.5443 0.5409 8.8983 0.5310 0.5258 8.9373 0.5531 0.5477 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 -0.9360 0.4514 0.4477 0.4533 0.4697 0.4554 -0.8978 0.4687 -0.8970 0.4708 0.4702 0.4670 -0.9034 0.4695 -0.9475 0.4521 -0.9465 0.4532 -0.9225 0.4557 0.4591 -0.8983 0.4690 0.4742 -0.9373 0.4469 0.4523 1.6028 0.8185 0.8190 0.8237 0.8062 0.8151 1.6821 0.7657 1.6896 0.7638 0.8011 0.8075 1.6802 0.7649 1.5966 0.8150 1.5974 0.8175 1.6146 0.7763 0.8180 1.6860 0.7654 0.7973 1.6073 0.8282 0.8153 1.6028 0.8185 0.8190 0.8237 0.8062 0.8151 1.6821 0.7657 1.6896 0.7638 0.8011 0.8075 1.6802 0.7649 1.5966 0.8150 1.5974 0.8175 1.6146 0.7763 0.8180 1.6860 0.7654 0.7973 1.6073 0.8282 0.8153 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6975 0.7127 0.1503 0.1206 0.1064 0.6634 0.1612 0.6166 0.1869 0.1290 0.6867 0.7634 0.6489 0.7620 0.1480 0.6256 0.1158 0.1789 0.7624 0.1503 0.1125 0.7000 0.6924 0.1722 0.1249 0.7776 0.6449 0.7631 0.6417 0.6794 0.7028 0 1 0 2 0 25 1 21 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010752792 -686.524792756604 -0.67739 -0.02864 -0.70603 -0.52050 0.01135 -0.50915 -0.07570 0.05406 -0.02164 0.87074 2.21323 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1875,-.5093,1.6707;1.7594,-1.2286,1.171;2.2575,.2048,1.015;-1.9707,.4691,-1.5106;-2.0103,-.6659,.3245;1.526,.154,-1.5814;1.9111,1.4592,-.3875;2.4621,2.2137,-.6126;-.4561,2.1989,.7046;-.5573,3.0906,1.0531;1.0699,1.829,-.039;-.4093,1.6014,1.4948;-1.6923,-1.3669,.9542;-2.4384,-1.9532,1.112;-2.3909,.6347,-.636;-1.8176,1.3001,-.2152;1.2354,-.6213,-2.0996;1.0297,-1.2878,-1.4171;-1.146,.1987,-3.0268;-1.562,-.577,-3.4182;-.2646,-.1207,-2.7126;.6806,-2.2747,.0772;.7184,-3.2358,.0833;-.2257,-2.036,.378;-.256,.3807,2.6673;.6414,.0678,2.4258;-.8434,-.2714,2.2449; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.6455222734 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.079e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.028 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1875,-.5093,1.6707;1.7594,-1.2286,1.171;2.2575,.2048,1.015;-1.9707,.4691,-1.5106;-2.0103,-.6659,.3245;1.526,.154,-1.5814;1.9111,1.4592,-.3875;2.4621,2.2137,-.6126;-.4561,2.1989,.7046;-.5573,3.0906,1.0531;1.0699,1.829,-.039;-.4093,1.6014,1.4948;-1.6923,-1.3669,.9542;-2.4384,-1.9532,1.112;-2.3909,.6347,-.636;-1.8176,1.3001,-.2152;1.2354,-.6213,-2.0996;1.0297,-1.2878,-1.4171;-1.146,.1987,-3.0268;-1.562,-.577,-3.4182;-.2646,-.1207,-2.7126;.6806,-2.2747,.0772;.7184,-3.2358,.0833;-.2257,-2.036,.378;-.256,.3807,2.6673;.6414,.0678,2.4258;-.8434,-.2714,2.2449; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1935 GEPOL Volume 1035.6309 GEPOL Surface-area 809.4570 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59801593 616.64552227 -1303.24353821 -2175.61895714 872.37541894 -0.06928692 -1368.87008289 682.27206696 2.00634050 45.000111278830 45.000111278830 90.000222557661 -45.100981493552 -4.026074023999 -49.127055517551 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3575 -530.2797 -530.2766 -530.2652 -529.9286 -529.9087 -529.8524 -529.8123 -529.8015 -30.6000 -30.3838 -30.2132 -30.1050 -29.9590 -29.8793 -29.6679 -29.4417 -29.3973 -16.3660 -16.3062 -16.0835 -15.9674 -15.7947 -15.6647 -15.6316 -15.6083 -15.5706 -13.5942 -13.1915 -12.7528 -12.5057 -12.3391 -12.0586 -11.8636 -11.7109 -11.2179 -10.2668 -10.2382 -10.1200 -10.0783 -9.9041 -9.8581 -9.8245 -9.7531 -9.7186 2.8209 4.0950 4.4039 4.4677 5.1470 5.7549 6.4936 6.7672 7.2996 7.8948 8.8027 8.8708 8.9507 9.0753 9.5320 9.7111 9.9064 10.2168 22.2667 22.4162 22.8467 23.2623 23.6454 23.8413 24.0496 24.4478 24.6318 24.8599 25.3681 25.5418 26.1544 26.2547 26.6240 26.7128 27.3044 27.5481 27.9379 28.1938 28.4535 28.5873 29.0235 29.7083 29.9673 30.5192 30.8244 31.4192 31.5947 31.8325 32.1758 32.3779 32.6502 32.9325 33.6051 33.9328 34.0171 34.1454 35.2076 35.7096 37.5373 38.5842 38.6668 39.4197 40.2060 46.1974 47.3313 48.1089 48.2456 48.2864 48.3226 48.3381 48.3734 48.4606 48.4784 48.5936 48.6169 48.6838 48.7525 48.7811 48.8629 48.9384 48.9762 49.0460 49.0930 49.2391 49.5003 49.5352 49.9185 50.4177 51.1357 52.1274 53.1049 53.2312 53.3383 54.1533 54.3913 54.4935 54.7488 55.2073 55.5725 68.0446 68.7829 69.1590 69.4708 69.6555 70.1214 70.3781 70.5338 70.6122 73.7528 74.1187 74.3035 74.5778 75.0684 75.3675 75.5545 75.7296 75.9813 686.3260 689.4367 691.1569 693.3962 693.8670 694.9666 695.9640 696.0434 696.6131 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.936197 0.451133 0.448092 0.453250 0.470130 0.455341 -0.897873 0.468898 -0.897899 0.470616 0.470684 0.467542 -0.904388 0.469252 -0.947400 0.452617 -0.946202 0.453315 -0.922540 0.455613 0.459322 -0.898673 0.468748 0.474078 -0.937339 0.447590 0.452290 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 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 8.9362 0.5489 0.5519 0.5467 0.5299 0.5447 8.8979 0.5311 8.8979 0.5294 0.5293 0.5325 8.9044 0.5307 8.9474 0.5474 8.9462 0.5467 8.9225 0.5444 0.5407 8.8987 0.5313 0.5259 8.9373 0.5524 0.5477 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 -0.9362 0.4511 0.4481 0.4533 0.4701 0.4553 -0.8979 0.4689 -0.8979 0.4706 0.4707 0.4675 -0.9044 0.4693 -0.9474 0.4526 -0.9462 0.4533 -0.9225 0.4556 0.4593 -0.8987 0.4687 0.4741 -0.9373 0.4476 0.4523 1.6034 0.8185 0.8193 0.8238 0.8055 0.8151 1.6829 0.7656 1.6888 0.7639 0.8006 0.8069 1.6789 0.7652 1.5969 0.8147 1.5978 0.8175 1.6149 0.7764 0.8177 1.6854 0.7657 0.7975 1.6080 0.8277 0.8152 1.6034 0.8185 0.8193 0.8238 0.8055 0.8151 1.6829 0.7656 1.6888 0.7639 0.8006 0.8069 1.6789 0.7652 1.5969 0.8147 1.5978 0.8175 1.6149 0.7764 0.8177 1.6854 0.7657 0.7975 1.6080 0.8277 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6985 0.7096 0.1526 0.1198 0.1100 0.6628 0.1617 0.6141 0.1887 0.1280 0.6878 0.7632 0.6471 0.7621 0.1492 0.6222 0.1166 0.1816 0.7626 0.1514 0.1123 0.6987 0.6915 0.1722 0.1258 0.7777 0.6446 0.7634 0.6408 0.6767 0.7029 0 1 0 2 0 25 1 21 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010778849 -686.524850419019 -0.65017 -0.02358 -0.67376 -0.53763 0.01713 -0.52050 -0.04402 0.05508 0.01106 0.85146 2.16425 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.187,-.5102,1.6702;1.7594,-1.23,1.1705;2.2578,.2045,1.0148;-1.9713,.4688,-1.5101;-2.0119,-.6661,.3241;1.5261,.1551,-1.5825;1.9116,1.4597,-.3863;2.4628,2.2146,-.6116;-.4564,2.1997,.7049;-.5578,3.0917,1.052;1.0701,1.8297,-.0382;-.4064,1.6036,1.4955;-1.6924,-1.3666,.9535;-2.4382,-1.953,1.1126;-2.3923,.6365,-.6366;-1.8178,1.3007,-.2152;1.2363,-.621,-2.1001;1.0312,-1.2878,-1.4177;-1.1476,.1952,-3.0237;-1.5606,-.5764,-3.4222;-.2669,-.1254,-2.7098;.6811,-2.2748,.0756;.7186,-3.2361,.0819;-.225,-2.0349,.3771;-.2569,.3801,2.6683;.6413,.068,2.4281;-.8437,-.2715,2.2446; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.5912659546 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.084e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.023 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.187,-.5102,1.6702;1.7594,-1.23,1.1705;2.2578,.2045,1.0148;-1.9713,.4688,-1.5101;-2.0119,-.6661,.3241;1.5261,.1551,-1.5825;1.9116,1.4597,-.3863;2.4628,2.2146,-.6116;-.4564,2.1997,.7049;-.5578,3.0917,1.052;1.0701,1.8297,-.0382;-.4064,1.6036,1.4955;-1.6924,-1.3666,.9535;-2.4382,-1.953,1.1126;-2.3923,.6365,-.6366;-1.8178,1.3007,-.2152;1.2363,-.621,-2.1001;1.0312,-1.2878,-1.4177;-1.1476,.1952,-3.0237;-1.5606,-.5764,-3.4222;-.2669,-.1254,-2.7098;.6811,-2.2748,.0756;.7186,-3.2361,.0819;-.225,-2.0349,.3771;-.2569,.3801,2.6683;.6413,.068,2.4281;-.8437,-.2715,2.2446; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1935 GEPOL Volume 1035.6669 GEPOL Surface-area 809.5308 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59799661 616.59126595 -1303.18926257 -2175.51459377 872.32533120 -0.06925314 -1368.86872280 682.27072619 2.00634245 45.000111951434 45.000111951434 90.000223902868 -45.100933816184 -4.026046038991 -49.126979855175 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3563 -530.2720 -530.2711 -530.2618 -529.9349 -529.9063 -529.8485 -529.8125 -529.8030 -30.5975 -30.3809 -30.2099 -30.1114 -29.9582 -29.8769 -29.6659 -29.4429 -29.3991 -16.3643 -16.3028 -16.0797 -15.9654 -15.8043 -15.6705 -15.6328 -15.6109 -15.5707 -13.5908 -13.1926 -12.7517 -12.5050 -12.3357 -12.0571 -11.8606 -11.7102 -11.2155 -10.2650 -10.2365 -10.1176 -10.0764 -9.9039 -9.8623 -9.8243 -9.7503 -9.7217 2.8205 4.0933 4.4034 4.4754 5.1459 5.7521 6.4972 6.7673 7.3003 7.8909 8.8028 8.8700 8.9477 9.0749 9.5278 9.7071 9.9070 10.2169 22.2674 22.4195 22.8517 23.2679 23.6459 23.8433 24.0482 24.4512 24.6326 24.8613 25.3720 25.5473 26.1520 26.2553 26.6176 26.7072 27.3034 27.5530 27.9327 28.1932 28.4490 28.5848 29.0248 29.7104 29.9660 30.5203 30.8237 31.4204 31.6033 31.8256 32.1736 32.3824 32.6503 32.9379 33.5992 33.9285 34.0143 34.1407 35.2073 35.6998 37.5413 38.5850 38.6538 39.4229 40.2023 46.1962 47.3292 48.1106 48.2480 48.2881 48.3240 48.3403 48.3747 48.4592 48.4789 48.5942 48.6175 48.6845 48.7509 48.7819 48.8617 48.9397 48.9726 49.0446 49.0911 49.2429 49.4976 49.5321 49.9221 50.4173 51.1367 52.1468 53.0979 53.2316 53.3419 54.1578 54.3924 54.4909 54.7435 55.2062 55.5758 68.0339 68.7981 69.1609 69.4576 69.6716 70.1266 70.3957 70.5289 70.6028 73.7568 74.1161 74.2878 74.5420 75.0553 75.3858 75.5666 75.7257 75.9607 686.3282 689.4338 691.1522 693.3983 693.8598 694.9648 695.9560 696.0371 696.6076 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.936316 0.451098 0.448086 0.453350 0.470102 0.455308 -0.897785 0.468898 -0.897762 0.470634 0.470651 0.467531 -0.904217 0.469250 -0.947640 0.452585 -0.946202 0.453353 -0.922529 0.455523 0.459438 -0.898606 0.468739 0.474073 -0.937409 0.447594 0.452255 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 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 8.9363 0.5489 0.5519 0.5466 0.5299 0.5447 8.8978 0.5311 8.8978 0.5294 0.5293 0.5325 8.9042 0.5308 8.9476 0.5474 8.9462 0.5466 8.9225 0.5445 0.5406 8.8986 0.5313 0.5259 8.9374 0.5524 0.5477 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 -0.9363 0.4511 0.4481 0.4534 0.4701 0.4553 -0.8978 0.4689 -0.8978 0.4706 0.4707 0.4675 -0.9042 0.4692 -0.9476 0.4526 -0.9462 0.4534 -0.9225 0.4555 0.4594 -0.8986 0.4687 0.4741 -0.9374 0.4476 0.4523 1.6032 0.8185 0.8194 0.8238 0.8056 0.8151 1.6831 0.7657 1.6890 0.7639 0.8006 0.8069 1.6792 0.7652 1.5966 0.8148 1.5978 0.8175 1.6148 0.7764 0.8176 1.6856 0.7657 0.7975 1.6079 0.8277 0.8153 1.6032 0.8185 0.8194 0.8238 0.8056 0.8151 1.6831 0.7657 1.6890 0.7639 0.8006 0.8069 1.6792 0.7652 1.5966 0.8148 1.5978 0.8175 1.6148 0.7764 0.8176 1.6856 0.7657 0.7975 1.6079 0.8277 0.8153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6985 0.7095 0.1525 0.1198 0.1102 0.6627 0.1618 0.6143 0.1886 0.1279 0.6880 0.7632 0.6471 0.7620 0.1492 0.6225 0.1166 0.1814 0.7626 0.1514 0.1123 0.6988 0.6914 0.1722 0.1259 0.7777 0.6444 0.7633 0.6408 0.6768 0.7029 0 1 0 2 0 25 1 21 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010775661 -686.524849723732 -0.64365 -0.02327 -0.66692 -0.53403 0.01735 -0.51669 -0.04784 0.05379 0.00595 0.84367 2.14444 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1782,-.5049,1.6729;1.7582,-1.2298,1.1736;2.25,.21,1.0153;-1.9697,.4686,-1.51;-2.0099,-.663,.3185;1.5213,.1667,-1.591;1.9184,1.4589,-.3725;2.4869,2.2115,-.5724;-.4482,2.2056,.7078;-.5495,3.0974,1.0549;1.0782,1.8353,-.0252;-.3981,1.6084,1.4978;-1.6906,-1.3668,.9455;-2.436,-1.9566,1.096;-2.3839,.6447,-.6357;-1.803,1.3065,-.218;1.2301,-.6101,-2.1067;1.0297,-1.2788,-1.4241;-1.1704,.1595,-3.0252;-1.5776,-.6233,-3.401;-.2832,-.144,-2.7125;.6844,-2.2683,.0624;.7201,-3.23,.0607;-.2224,-2.0268,.3665;-.2636,.3825,2.6664;.6376,.0707,2.4316;-.8489,-.2701,2.2432; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.7883039653 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.083e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1782,-.5049,1.6729;1.7582,-1.2298,1.1736;2.25,.21,1.0153;-1.9697,.4686,-1.51;-2.0099,-.663,.3185;1.5213,.1667,-1.591;1.9184,1.4589,-.3725;2.4869,2.2115,-.5724;-.4482,2.2056,.7078;-.5495,3.0974,1.0549;1.0782,1.8353,-.0252;-.3981,1.6084,1.4978;-1.6906,-1.3668,.9455;-2.436,-1.9566,1.096;-2.3839,.6447,-.6357;-1.803,1.3065,-.218;1.2301,-.6101,-2.1067;1.0297,-1.2788,-1.4241;-1.1704,.1595,-3.0252;-1.5776,-.6233,-3.401;-.2832,-.144,-2.7125;.6844,-2.2683,.0624;.7201,-3.23,.0607;-.2224,-2.0268,.3665;-.2636,.3825,2.6664;.6376,.0707,2.4316;-.8489,-.2701,2.2432; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1932 GEPOL Volume 1035.6863 GEPOL Surface-area 809.4070 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59818937 616.78830397 -1303.38649334 -2175.92468532 872.53819198 -0.06928027 -1368.86015096 682.26196159 2.00635566 45.000118846953 45.000118846953 90.000237693905 -45.099885907827 -4.026197838994 -49.126083746821 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3559 -530.2956 -530.2823 -530.2677 -529.9088 -529.9065 -529.8442 -529.8087 -529.8054 -30.5950 -30.3768 -30.2022 -30.1122 -29.9516 -29.8685 -29.6578 -29.4380 -29.3919 -16.3647 -16.2991 -16.0717 -15.9634 -15.8040 -15.6823 -15.6405 -15.6142 -15.5703 -13.5889 -13.1888 -12.7517 -12.4972 -12.3334 -12.0582 -11.8560 -11.7027 -11.2093 -10.2627 -10.2340 -10.1174 -10.0786 -9.9030 -9.8604 -9.8214 -9.7402 -9.7203 2.8202 4.0853 4.4040 4.4924 5.1389 5.7527 6.5007 6.7685 7.3079 7.8820 8.7999 8.8817 8.9534 9.0900 9.5202 9.7045 9.9111 10.2234 22.2556 22.4138 22.8555 23.2800 23.6287 23.8556 24.0345 24.4660 24.6256 24.8510 25.3716 25.5609 26.1121 26.2629 26.5990 26.6787 27.2898 27.5507 27.9257 28.2136 28.4410 28.5475 29.0247 29.7072 30.0056 30.5405 30.8348 31.4425 31.6098 31.8378 32.1519 32.3954 32.6282 32.9407 33.6088 33.9404 34.0217 34.1347 35.2512 35.6959 37.5332 38.5523 38.6703 39.4259 40.1636 46.2017 47.3327 48.1148 48.2618 48.2932 48.3266 48.3445 48.3770 48.4608 48.4812 48.5985 48.6285 48.6855 48.7459 48.7885 48.8623 48.9395 48.9635 49.0497 49.0848 49.2563 49.4866 49.5300 49.9297 50.4087 51.1457 52.1734 53.0902 53.2292 53.3351 54.1439 54.3616 54.4696 54.7265 55.2310 55.5339 68.0108 68.8137 69.1926 69.4305 69.6870 70.1231 70.4212 70.5119 70.5962 73.7653 74.1367 74.2740 74.5084 75.0727 75.4048 75.6010 75.7176 75.9429 686.3173 689.4548 691.1298 693.4536 693.8394 694.9752 695.9596 696.0399 696.6259 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.937299 0.450858 0.448375 0.453775 0.469996 0.455001 -0.897891 0.469016 -0.897735 0.470801 0.471034 0.467724 -0.904312 0.469233 -0.948196 0.452612 -0.945880 0.453726 -0.922409 0.455620 0.459518 -0.898936 0.468780 0.474043 -0.937636 0.447981 0.452199 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 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 8.9373 0.5491 0.5516 0.5462 0.5300 0.5450 8.8979 0.5310 8.8977 0.5292 0.5290 0.5323 8.9043 0.5308 8.9482 0.5474 8.9459 0.5463 8.9224 0.5444 0.5405 8.8989 0.5312 0.5260 8.9376 0.5520 0.5478 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 -0.9373 0.4509 0.4484 0.4538 0.4700 0.4550 -0.8979 0.4690 -0.8977 0.4708 0.4710 0.4677 -0.9043 0.4692 -0.9482 0.4526 -0.9459 0.4537 -0.9224 0.4556 0.4595 -0.8989 0.4688 0.4740 -0.9376 0.4480 0.4522 1.6024 0.8186 0.8198 0.8235 0.8056 0.8152 1.6837 0.7656 1.6893 0.7638 0.8001 0.8068 1.6791 0.7652 1.5960 0.8149 1.5981 0.8173 1.6151 0.7763 0.8174 1.6853 0.7656 0.7975 1.6078 0.8273 0.8153 1.6024 0.8186 0.8198 0.8235 0.8056 0.8152 1.6837 0.7656 1.6893 0.7638 0.8001 0.8068 1.6791 0.7652 1.5960 0.8149 1.5981 0.8173 1.6151 0.7763 0.8174 1.6853 0.7656 0.7975 1.6078 0.8273 0.8153 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6993 0.7063 0.1534 0.1191 0.1137 0.6617 0.1623 0.6138 0.1891 0.1262 0.6898 0.7631 0.6457 0.7619 0.1501 0.6217 0.1170 0.1819 0.7626 0.1521 0.1118 0.6984 0.6898 0.1722 0.1271 0.7777 0.6443 0.7632 0.6399 0.6755 0.7034 0 1 0 2 0 25 1 21 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010783128 -686.524890181080 -0.60356 -0.02274 -0.62630 -0.54090 0.01939 -0.52151 -0.02137 0.04901 0.02763 0.81547 2.07275 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1795,-.5072,1.6719;1.7585,-1.2308,1.172;2.2513,.2082,1.0155;-1.9714,.4685,-1.5106;-2.0106,-.6618,.3202;1.5229,.1656,-1.5895;1.919,1.4602,-.3725;2.4832,2.213,-.5774;-.4489,2.2056,.7079;-.5508,3.0977,1.0544;1.078,1.8353,-.0264;-.4003,1.6089,1.4979;-1.6904,-1.3662,.9456;-2.4358,-1.9556,1.0972;-2.3863,.646,-.6366;-1.8049,1.3073,-.2192;1.2315,-.6108,-2.1055;1.0313,-1.2797,-1.4232;-1.1689,.1612,-3.025;-1.5758,-.6259,-3.397;-.2795,-.138,-2.7138;.6836,-2.2692,.0628;.7192,-3.2309,.0609;-.2232,-2.028,.3656;-.2624,.3811,2.6684;.6377,.0692,2.4316;-.8486,-.2699,2.2438; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.6554865061 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.086e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1795,-.5072,1.6719;1.7585,-1.2308,1.172;2.2513,.2082,1.0155;-1.9714,.4685,-1.5106;-2.0106,-.6618,.3202;1.5229,.1656,-1.5895;1.919,1.4602,-.3725;2.4832,2.213,-.5774;-.4489,2.2056,.7079;-.5508,3.0977,1.0544;1.078,1.8353,-.0264;-.4003,1.6089,1.4979;-1.6904,-1.3662,.9456;-2.4358,-1.9556,1.0972;-2.3863,.646,-.6366;-1.8049,1.3073,-.2192;1.2315,-.6108,-2.1055;1.0313,-1.2797,-1.4232;-1.1689,.1612,-3.025;-1.5758,-.6259,-3.397;-.2795,-.138,-2.7138;.6836,-2.2692,.0628;.7192,-3.2309,.0609;-.2232,-2.028,.3656;-.2624,.3811,2.6684;.6377,.0692,2.4316;-.8486,-.2699,2.2438; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1932 GEPOL Volume 1035.8858 GEPOL Surface-area 809.6341 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59816058 616.65548651 -1303.25364708 -2175.65081841 872.39717133 -0.06933175 -1368.85927132 682.26111075 2.00635688 45.000119625274 45.000119625274 90.000239250547 -45.099782761599 -4.026094967252 -49.125877728852 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3637 -530.2884 -530.2791 -530.2701 -529.9080 -529.9055 -529.8443 -529.8112 -529.8027 -30.5973 -30.3809 -30.2058 -30.1047 -29.9555 -29.8706 -29.6595 -29.4371 -29.3922 -16.3680 -16.3009 -16.0753 -15.9676 -15.7969 -15.6785 -15.6403 -15.6146 -15.5722 -13.5891 -13.1857 -12.7541 -12.4964 -12.3333 -12.0567 -11.8548 -11.7065 -11.2110 -10.2657 -10.2348 -10.1192 -10.0798 -9.9033 -9.8588 -9.8208 -9.7417 -9.7176 2.8193 4.0869 4.4031 4.4839 5.1408 5.7526 6.4967 6.7668 7.3060 7.8830 8.7961 8.8807 8.9497 9.0861 9.5163 9.6959 9.9084 10.2179 22.2581 22.4169 22.8569 23.2787 23.6352 23.8545 24.0358 24.4631 24.6254 24.8569 25.3775 25.5555 26.1177 26.2626 26.6042 26.6886 27.2953 27.5484 27.9239 28.2085 28.4394 28.5485 29.0263 29.7069 29.9912 30.5336 30.8316 31.4391 31.6012 31.8305 32.1550 32.3852 32.6251 32.9304 33.5947 33.9305 34.0165 34.1372 35.2480 35.6985 37.5344 38.5589 38.6684 39.4263 40.1786 46.2004 47.3324 48.1133 48.2582 48.2917 48.3241 48.3425 48.3769 48.4614 48.4777 48.5973 48.6277 48.6844 48.7487 48.7880 48.8623 48.9389 48.9644 49.0485 49.0849 49.2526 49.4893 49.5315 49.9287 50.4110 51.1432 52.1627 53.0896 53.2336 53.3375 54.1510 54.3730 54.4769 54.7315 55.2283 55.5426 68.0134 68.7914 69.1769 69.4427 69.6610 70.1062 70.4189 70.5074 70.5918 73.7524 74.1416 74.2747 74.5137 75.0547 75.4186 75.6010 75.6864 75.9266 686.3172 689.4490 691.1263 693.4411 693.8382 694.9673 695.9484 696.0289 696.6148 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.937291 0.450876 0.448365 0.453723 0.469950 0.454991 -0.897784 0.468863 -0.897670 0.470872 0.470955 0.467684 -0.904174 0.469250 -0.948237 0.452557 -0.945900 0.453712 -0.922379 0.455791 0.459458 -0.898798 0.468768 0.474017 -0.937666 0.447890 0.452178 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 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 8.9373 0.5491 0.5516 0.5463 0.5300 0.5450 8.8978 0.5311 8.8977 0.5291 0.5290 0.5323 8.9042 0.5307 8.9482 0.5474 8.9459 0.5463 8.9224 0.5442 0.5405 8.8988 0.5312 0.5260 8.9377 0.5521 0.5478 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 -0.9373 0.4509 0.4484 0.4537 0.4700 0.4550 -0.8978 0.4689 -0.8977 0.4709 0.4710 0.4677 -0.9042 0.4693 -0.9482 0.4526 -0.9459 0.4537 -0.9224 0.4558 0.4595 -0.8988 0.4688 0.4740 -0.9377 0.4479 0.4522 1.6023 0.8186 0.8198 0.8235 0.8057 0.8152 1.6836 0.7657 1.6893 0.7637 0.8002 0.8068 1.6793 0.7652 1.5958 0.8149 1.5980 0.8173 1.6153 0.7762 0.8175 1.6855 0.7657 0.7976 1.6076 0.8275 0.8153 1.6023 0.8186 0.8198 0.8235 0.8057 0.8152 1.6836 0.7657 1.6893 0.7637 0.8002 0.8068 1.6793 0.7652 1.5958 0.8149 1.5980 0.8173 1.6153 0.7762 0.8175 1.6855 0.7657 0.7976 1.6076 0.8275 0.8153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6992 0.7066 0.1531 0.1192 0.1133 0.6617 0.1623 0.6142 0.1888 0.1261 0.6899 0.7632 0.6460 0.7618 0.1499 0.6222 0.1168 0.1815 0.7626 0.1520 0.1117 0.6986 0.6899 0.1721 0.1271 0.7775 0.6445 0.7632 0.6401 0.6759 0.7034 0 1 0 2 0 25 1 21 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010778741 -686.524923082997 -0.60949 -0.02377 -0.63326 -0.53967 0.01857 -0.52110 -0.02657 0.04793 0.02136 0.82038 2.08524 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1796,-.5077,1.6707;1.759,-1.2314,1.171;2.2498,.2069,1.0141;-1.9756,.4694,-1.5122;-2.008,-.6599,.3201;1.5232,.1666,-1.5914;1.9182,1.462,-.3746;2.4885,2.2132,-.5674;-.449,2.2071,.7077;-.5512,3.099,1.0549;1.0794,1.8391,-.0266;-.4026,1.6097,1.4971;-1.6894,-1.3646,.9451;-2.4348,-1.9548,1.0933;-2.3886,.6483,-.6368;-1.8058,1.309,-.2213;1.2334,-.6107,-2.1059;1.0358,-1.2789,-1.4222;-1.169,.1572,-3.0246;-1.5786,-.6338,-3.3904;-.2812,-.142,-2.7102;.6826,-2.2691,.0613;.7171,-3.2305,.0561;-.2233,-2.0287,.3643;-.2612,.3808,2.6696;.6375,.0679,2.432;-.8477,-.2701,2.2452; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.5694203248 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.087e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.035 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1796,-.5077,1.6707;1.759,-1.2314,1.171;2.2498,.2069,1.0141;-1.9756,.4694,-1.5122;-2.008,-.6599,.3201;1.5232,.1666,-1.5914;1.9182,1.462,-.3746;2.4885,2.2132,-.5674;-.449,2.2071,.7077;-.5512,3.099,1.0549;1.0794,1.8391,-.0266;-.4026,1.6097,1.4971;-1.6894,-1.3646,.9451;-2.4348,-1.9548,1.0933;-2.3886,.6483,-.6368;-1.8058,1.309,-.2213;1.2334,-.6107,-2.1059;1.0358,-1.2789,-1.4222;-1.169,.1572,-3.0246;-1.5786,-.6338,-3.3904;-.2812,-.142,-2.7102;.6826,-2.2691,.0613;.7171,-3.2305,.0561;-.2233,-2.0287,.3643;-.2612,.3808,2.6696;.6375,.0679,2.432;-.8477,-.2701,2.2452; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1931 GEPOL Volume 1036.0378 GEPOL Surface-area 809.8138 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59811012 616.56942032 -1303.16753045 -2175.47493515 872.30740470 -0.06946201 -1368.86307513 682.26496501 2.00635112 45.000117842838 45.000117842838 90.000235685676 -45.100225223391 -4.026023825170 -49.126249048561 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3603 -530.2821 -530.2782 -530.2687 -529.9241 -529.9039 -529.8437 -529.8072 -529.8062 -30.5978 -30.3839 -30.2071 -30.1043 -29.9570 -29.8750 -29.6618 -29.4393 -29.3937 -16.3642 -16.3030 -16.0779 -15.9675 -15.7928 -15.6777 -15.6395 -15.6135 -15.5729 -13.5893 -13.1835 -12.7521 -12.4987 -12.3339 -12.0621 -11.8570 -11.7079 -11.2150 -10.2642 -10.2368 -10.1203 -10.0809 -9.9042 -9.8596 -9.8204 -9.7429 -9.7199 2.8193 4.0885 4.4025 4.4719 5.1422 5.7533 6.4902 6.7656 7.3045 7.8832 8.7952 8.8782 8.9514 9.0869 9.5172 9.6939 9.9129 10.2128 22.2537 22.4188 22.8568 23.2753 23.6360 23.8564 24.0358 24.4621 24.6231 24.8619 25.3835 25.5505 26.1224 26.2698 26.6132 26.6877 27.2999 27.5500 27.9271 28.2135 28.4395 28.5449 29.0276 29.7015 29.9947 30.5304 30.8278 31.4376 31.5904 31.8416 32.1493 32.3704 32.6157 32.9267 33.5973 33.9145 34.0087 34.1401 35.2422 35.7084 37.5313 38.5580 38.6705 39.4267 40.1881 46.2011 47.3307 48.1146 48.2534 48.2873 48.3245 48.3408 48.3749 48.4628 48.4773 48.5957 48.6269 48.6864 48.7527 48.7856 48.8642 48.9365 48.9643 49.0467 49.0844 49.2524 49.4871 49.5307 49.9274 50.4106 51.1403 52.1534 53.0952 53.2398 53.3361 54.1528 54.3817 54.4872 54.7435 55.2291 55.5396 68.0114 68.7758 69.1686 69.4475 69.6469 70.0977 70.4156 70.5040 70.5809 73.7313 74.1381 74.2925 74.5279 75.0426 75.3997 75.5800 75.6987 75.9464 686.3184 689.4464 691.1252 693.4370 693.8338 694.9673 695.9496 696.0252 696.6048 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.937120 0.450935 0.448165 0.453601 0.469746 0.454999 -0.897675 0.468785 -0.897406 0.470892 0.470827 0.467463 -0.904061 0.469293 -0.948055 0.452468 -0.945880 0.453730 -0.922278 0.455815 0.459437 -0.898804 0.468789 0.474031 -0.937576 0.447741 0.452134 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 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 8.9371 0.5491 0.5518 0.5464 0.5303 0.5450 8.8977 0.5312 8.8974 0.5291 0.5292 0.5325 8.9041 0.5307 8.9481 0.5475 8.9459 0.5463 8.9223 0.5442 0.5406 8.8988 0.5312 0.5260 8.9376 0.5523 0.5479 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 -0.9371 0.4509 0.4482 0.4536 0.4697 0.4550 -0.8977 0.4688 -0.8974 0.4709 0.4708 0.4675 -0.9041 0.4693 -0.9481 0.4525 -0.9459 0.4537 -0.9223 0.4558 0.4594 -0.8988 0.4688 0.4740 -0.9376 0.4477 0.4521 1.6024 0.8185 0.8199 0.8236 0.8061 0.8152 1.6836 0.7658 1.6895 0.7637 0.8003 0.8071 1.6793 0.7651 1.5960 0.8149 1.5981 0.8173 1.6155 0.7762 0.8176 1.6854 0.7656 0.7976 1.6076 0.8276 0.8153 1.6024 0.8185 0.8199 0.8236 0.8061 0.8152 1.6836 0.7658 1.6895 0.7637 0.8003 0.8071 1.6793 0.7651 1.5960 0.8149 1.5981 0.8173 1.6155 0.7762 0.8176 1.6854 0.7656 0.7976 1.6076 0.8276 0.8153 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6995 0.7070 0.1528 0.1189 0.1132 0.6618 0.1623 0.6146 0.1887 0.1258 0.6901 0.7634 0.6465 0.7618 0.1496 0.6231 0.1165 0.1809 0.7626 0.1519 0.1116 0.6989 0.6899 0.1720 0.1271 0.7775 0.6446 0.7632 0.6403 0.6764 0.7036 0 1 0 2 0 25 1 21 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010775684 -686.524927946557 -0.60919 -0.02347 -0.63266 -0.54588 0.01845 -0.52742 -0.01577 0.04779 0.03202 0.82429 2.09519 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1796,-.5077,1.6707;1.759,-1.2314,1.171;2.2498,.2069,1.0141;-1.9756,.4694,-1.5122;-2.008,-.6599,.3201;1.5232,.1666,-1.5914;1.9182,1.462,-.3746;2.4885,2.2132,-.5674;-.449,2.2071,.7077;-.5512,3.099,1.0549;1.0794,1.8391,-.0266;-.4026,1.6097,1.4971;-1.6894,-1.3646,.9451;-2.4348,-1.9548,1.0933;-2.3886,.6483,-.6368;-1.8058,1.309,-.2213;1.2334,-.6107,-2.1059;1.0358,-1.2789,-1.4222;-1.169,.1572,-3.0246;-1.5786,-.6338,-3.3904;-.2812,-.142,-2.7102;.6826,-2.2691,.0613;.7171,-3.2305,.0561;-.2233,-2.0287,.3643;-.2612,.3808,2.6696;.6375,.0679,2.432;-.8477,-.2701,2.2452; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.5694203248 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.087e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1796,-.5077,1.6707;1.759,-1.2314,1.171;2.2498,.2069,1.0141;-1.9756,.4694,-1.5122;-2.008,-.6599,.3201;1.5232,.1666,-1.5914;1.9182,1.462,-.3746;2.4885,2.2132,-.5674;-.449,2.2071,.7077;-.5512,3.099,1.0549;1.0794,1.8391,-.0266;-.4026,1.6097,1.4971;-1.6894,-1.3646,.9451;-2.4348,-1.9548,1.0933;-2.3886,.6483,-.6368;-1.8058,1.309,-.2213;1.2334,-.6107,-2.1059;1.0358,-1.2789,-1.4222;-1.169,.1572,-3.0246;-1.5786,-.6338,-3.3904;-.2812,-.142,-2.7102;.6826,-2.2691,.0613;.7171,-3.2305,.0561;-.2233,-2.0287,.3643;-.2612,.3808,2.6696;.6375,.0679,2.432;-.8477,-.2701,2.2452; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1931 GEPOL Volume 1036.0378 GEPOL Surface-area 809.8138 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59810399 616.56942032 -1303.16752432 -2175.47425437 872.30673005 -0.06946060 -1368.86257671 682.26447272 2.00635183 45.000117842595 45.000117842595 90.000235685190 -45.100211326902 -4.026022957654 -49.126234284556 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3613 -530.2815 -530.2737 -530.2667 -529.9279 -529.9020 -529.8403 -529.8074 -529.8069 -30.5972 -30.3830 -30.2064 -30.1049 -29.9564 -29.8740 -29.6613 -29.4391 -29.3937 -16.3639 -16.3017 -16.0769 -15.9671 -15.7939 -15.6779 -15.6390 -15.6131 -15.5717 -13.5887 -13.1837 -12.7518 -12.4985 -12.3333 -12.0620 -11.8568 -11.7077 -11.2147 -10.2642 -10.2356 -10.1198 -10.0801 -9.9036 -9.8608 -9.8206 -9.7419 -9.7202 2.8197 4.0889 4.4029 4.4710 5.1426 5.7538 6.4896 6.7658 7.3051 7.8837 8.7956 8.8786 8.9519 9.0874 9.5175 9.6942 9.9133 10.2128 22.2536 22.4192 22.8572 23.2757 23.6363 23.8566 24.0360 24.4621 24.6236 24.8625 25.3839 25.5504 26.1229 26.2700 26.6139 26.6879 27.3003 27.5503 27.9275 28.2132 28.4399 28.5447 29.0282 29.7022 29.9949 30.5311 30.8285 31.4383 31.5900 31.8422 32.1497 32.3705 32.6157 32.9267 33.5976 33.9147 34.0087 34.1405 35.2422 35.7090 37.5321 38.5586 38.6706 39.4272 40.1885 46.2016 47.3307 48.1148 48.2542 48.2877 48.3248 48.3420 48.3749 48.4625 48.4773 48.5960 48.6272 48.6868 48.7528 48.7863 48.8643 48.9375 48.9641 49.0465 49.0843 49.2528 49.4878 49.5301 49.9279 50.4108 51.1408 52.1531 53.0952 53.2402 53.3365 54.1530 54.3822 54.4879 54.7438 55.2290 55.5404 68.0121 68.7756 69.1689 69.4482 69.6470 70.0977 70.4158 70.5040 70.5812 73.7318 74.1390 74.2937 74.5284 75.0429 75.3993 75.5798 75.6987 75.9468 686.3198 689.4450 691.1269 693.4389 693.8341 694.9690 695.9491 696.0258 696.6050 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.937086 0.450903 0.448151 0.453611 0.469740 0.454999 -0.897666 0.468788 -0.897413 0.470894 0.470821 0.467457 -0.904033 0.469279 -0.948064 0.452477 -0.945872 0.453727 -0.922294 0.455769 0.459481 -0.898740 0.468757 0.474021 -0.937545 0.447733 0.452106 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 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 8.9371 0.5491 0.5518 0.5464 0.5303 0.5450 8.8977 0.5312 8.8974 0.5291 0.5292 0.5325 8.9040 0.5307 8.9481 0.5475 8.9459 0.5463 8.9223 0.5442 0.5405 8.8987 0.5312 0.5260 8.9375 0.5523 0.5479 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 -0.9371 0.4509 0.4482 0.4536 0.4697 0.4550 -0.8977 0.4688 -0.8974 0.4709 0.4708 0.4675 -0.9040 0.4693 -0.9481 0.4525 -0.9459 0.4537 -0.9223 0.4558 0.4595 -0.8987 0.4688 0.4740 -0.9375 0.4477 0.4521 1.6024 0.8185 0.8200 0.8235 0.8061 0.8152 1.6836 0.7658 1.6895 0.7637 0.8003 0.8071 1.6793 0.7651 1.5960 0.8149 1.5981 0.8173 1.6154 0.7763 0.8176 1.6855 0.7657 0.7976 1.6076 0.8276 0.8153 1.6024 0.8185 0.8200 0.8235 0.8061 0.8152 1.6836 0.7658 1.6895 0.7637 0.8003 0.8071 1.6793 0.7651 1.5960 0.8149 1.5981 0.8173 1.6154 0.7763 0.8176 1.6855 0.7657 0.7976 1.6076 0.8276 0.8153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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