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:1.7166,-1.7155,-.5972;1.0727,-1.8186,-1.3423;2.436,-2.3304,-.7708;-1.1308,-.9935,1.6436;.8547,-2.2133,2.4246;.2789,-.9444,-3.0658;-1.0245,2.0861,1.4306;-1.2402,2.867,1.9514;-.6767,1.8865,-1.3449;-.8372,2.0913,-.4066;-.0945,1.8515,1.6671;-1.1448,1.0441,-1.4723;.5998,-1.4819,1.8518;1.0022,-1.6675,.9731;-1.9913,-.5702,1.4573;-1.8031,.3813,1.551;-.0508,-1.7296,-2.6035;-.8492,-1.4002,-2.1252;1.9699,1.1163,-.8735;1.0556,1.3657,-1.1216;1.9675,.1463,-.8473;-2.0957,-.6096,-1.2233;-3.0158,-.6908,-1.4947;-2.0951,-.6546,-.2342;1.5068,1.2276,1.88;1.766,1.2569,.9346;1.2664,.2971,2.0258; 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 616.1806587281 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 3.197e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 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:1.7166,-1.7155,-.5972;1.0727,-1.8186,-1.3423;2.436,-2.3304,-.7708;-1.1308,-.9935,1.6436;.8547,-2.2133,2.4246;.2789,-.9444,-3.0658;-1.0245,2.0861,1.4306;-1.2402,2.867,1.9514;-.6767,1.8865,-1.3449;-.8372,2.0913,-.4066;-.0945,1.8515,1.6671;-1.1448,1.0441,-1.4723;.5998,-1.4819,1.8518;1.0022,-1.6675,.9731;-1.9913,-.5702,1.4573;-1.8031,.3813,1.551;-.0508,-1.7296,-2.6035;-.8492,-1.4002,-2.1252;1.9699,1.1163,-.8735;1.0556,1.3657,-1.1216;1.9675,.1463,-.8473;-2.0957,-.6096,-1.2233;-3.0158,-.6908,-1.4947;-2.0951,-.6546,-.2342;1.5068,1.2276,1.88;1.766,1.2569,.9346;1.2664,.2971,2.0258; 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 1950 GEPOL Volume 1040.0044 GEPOL Surface-area 815.5369 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59625914 616.18065873 -1302.77691787 -2174.44212782 871.66520995 -0.06926260 -1368.82897999 682.23272085 2.00639597 45.000024233691 45.000024233691 90.000048467382 -45.094777835878 -4.023674645118 -49.118452480996 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 -530.3206 -530.2952 -530.2623 -530.2390 -530.1899 -529.9100 -529.8718 -529.8181 -529.7297 -30.5791 -30.3365 -30.2887 -30.1334 -29.8864 -29.8086 -29.7085 -29.6017 -29.3449 -16.2855 -16.1239 -16.1208 -16.0621 -15.9005 -15.7319 -15.6573 -15.6267 -15.5002 -13.4383 -13.2377 -12.6802 -12.5566 -12.3624 -11.9991 -11.8546 -11.8027 -11.2432 -10.2585 -10.1682 -10.1205 -10.1117 -10.0295 -9.8784 -9.8421 -9.7916 -9.6526 2.7170 4.0179 4.0917 4.6571 5.2957 5.6825 6.4991 6.5398 7.4896 7.8231 8.5002 8.6307 8.8846 9.2787 9.4246 9.5293 9.8264 9.9997 22.3182 22.6030 23.0133 23.1066 23.3436 23.6602 23.9711 24.3811 24.8130 25.0543 25.2624 25.5392 26.0041 26.4250 26.7077 26.8609 27.0666 27.3978 27.9003 28.0554 28.2741 28.8469 29.5292 29.7590 30.0698 30.4272 30.5964 31.0447 31.1994 31.3841 32.1927 32.6057 32.7497 33.2227 33.3207 33.6308 34.0371 34.1563 34.9941 36.1788 37.8363 38.2009 38.9328 39.2091 40.3115 46.0690 47.6251 47.8512 48.1473 48.2489 48.2910 48.3600 48.4312 48.4851 48.5385 48.6415 48.6654 48.7210 48.7532 48.7766 48.8278 48.9327 48.9723 49.0491 49.1520 49.2740 49.3138 49.6001 50.1866 50.5919 50.8199 51.9947 52.9262 53.2631 53.4980 53.5669 53.9316 54.8520 55.0040 55.8506 56.0661 67.8073 68.0399 68.9623 69.0758 69.3461 69.9909 70.0923 70.1258 70.7583 73.6213 74.1474 74.3055 74.3662 74.6775 74.8197 75.1884 75.4262 75.6851 686.6668 688.4467 691.5861 693.1641 693.8937 694.8354 695.3055 695.7599 696.4011 -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 -0.899866 0.472413 0.470341 0.457229 0.468954 0.460068 -0.901055 0.467666 -0.938629 0.449497 0.462763 0.448786 -0.898443 0.474080 -0.938363 0.452683 -0.910875 0.470278 -0.946980 0.443670 0.446836 -0.904611 0.468423 0.468097 -0.938448 0.445703 0.449781 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 8.8999 0.5276 0.5297 0.5428 0.5310 0.5399 8.9011 0.5323 8.9386 0.5505 0.5372 0.5512 8.8984 0.5259 8.9384 0.5473 8.9109 0.5297 8.9470 0.5563 0.5532 8.9046 0.5316 0.5319 8.9384 0.5543 0.5502 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 -0.8999 0.4724 0.4703 0.4572 0.4690 0.4601 -0.9011 0.4677 -0.9386 0.4495 0.4628 0.4488 -0.8984 0.4741 -0.9384 0.4527 -0.9109 0.4703 -0.9470 0.4437 0.4468 -0.9046 0.4684 0.4681 -0.9384 0.4457 0.4498 1.6855 0.8013 0.7641 0.8138 0.7655 0.7736 1.6773 0.7670 1.5984 0.8211 0.8119 0.8190 1.6846 0.7967 1.6098 0.8161 1.6404 0.8015 1.5852 0.8316 0.8229 1.6750 0.7656 0.8089 1.6027 0.8299 0.8184 1.6855 0.8013 0.7641 0.8138 0.7655 0.7736 1.6773 0.7670 1.5984 0.8211 0.8119 0.8190 1.6846 0.7967 1.6098 0.8161 1.6404 0.8015 1.5852 0.8316 0.8229 1.6750 0.7656 0.8089 1.6027 0.8299 0.8184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6250 0.7620 0.1452 0.1151 0.1737 0.1283 0.6863 0.7632 0.7716 0.7644 0.1240 0.6355 0.1166 0.6963 0.7104 0.1485 0.1725 0.1065 0.6462 0.1125 0.6992 0.1799 0.6611 0.1394 0.6832 0.7045 0.1523 0.7635 0.6256 0.6786 0.7053 0 1 0 2 0 13 0 20 1 16 3 12 3 14 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 26 14 15 14 23 16 17 17 21 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010874947 -686.524127610175 -0.34834 -0.13430 -0.48264 -1.52448 -0.44798 -1.97246 0.27957 0.00422 0.28379 2.05038 5.21166 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:1.7178,-1.7149,-.5981;1.0759,-1.8152,-1.3442;2.4356,-2.3314,-.7721;-1.131,-.9929,1.6373;.8568,-2.2078,2.4235;.2744,-.9571,-3.0673;-1.024,2.0866,1.4294;-1.2423,2.8655,1.9504;-.6714,1.8792,-1.3428;-.8389,2.1025,-.4086;-.0981,1.8471,1.6741;-1.1676,1.0519,-1.4636;.5998,-1.481,1.8477;1.0044,-1.6704,.9716;-1.9914,-.5675,1.4533;-1.7998,.3827,1.5509;-.0533,-1.7334,-2.5989;-.8442,-1.3992,-2.1196;1.9718,1.1142,-.8688;1.0562,1.3607,-1.113;1.971,.1422,-.8546;-2.0918,-.6115,-1.226;-3.0116,-.6861,-1.4983;-2.0922,-.6497,-.2364;1.5003,1.2299,1.8797;1.7631,1.258,.9357;1.274,.295,2.0261; 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 616.6614092388 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 3.167e-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 0.024 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:1.7178,-1.7149,-.5981;1.0759,-1.8152,-1.3442;2.4356,-2.3314,-.7721;-1.131,-.9929,1.6373;.8568,-2.2078,2.4235;.2744,-.9571,-3.0673;-1.024,2.0866,1.4294;-1.2423,2.8655,1.9504;-.6714,1.8792,-1.3428;-.8389,2.1025,-.4086;-.0981,1.8471,1.6741;-1.1676,1.0519,-1.4636;.5998,-1.481,1.8477;1.0044,-1.6704,.9716;-1.9914,-.5675,1.4533;-1.7998,.3827,1.5509;-.0533,-1.7334,-2.5989;-.8442,-1.3992,-2.1196;1.9718,1.1142,-.8688;1.0562,1.3607,-1.113;1.971,.1422,-.8546;-2.0918,-.6115,-1.226;-3.0116,-.6861,-1.4983;-2.0922,-.6497,-.2364;1.5003,1.2299,1.8797;1.7631,1.258,.9357;1.274,.295,2.0261; 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 1949 GEPOL Volume 1038.8810 GEPOL Surface-area 814.0633 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59653358 616.66140924 -1303.25794281 -2175.42819405 872.17025124 -0.06882690 -1368.85114793 682.25461435 2.00636407 45.000029280904 45.000029280904 90.000058561807 -45.097939790149 -4.024199945293 -49.122139735442 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 -530.3201 -530.2873 -530.2651 -530.2236 -530.1474 -529.9131 -529.8713 -529.8155 -529.7273 -30.5943 -30.3449 -30.3038 -30.1408 -29.8899 -29.8205 -29.7075 -29.6064 -29.3381 -16.2892 -16.1293 -16.1263 -16.0711 -15.9453 -15.7287 -15.6552 -15.6106 -15.4798 -13.4453 -13.2444 -12.6950 -12.5643 -12.3672 -11.9962 -11.8515 -11.8105 -11.2415 -10.2583 -10.1694 -10.1203 -10.1066 -10.0336 -9.8802 -9.8407 -9.7884 -9.6478 2.7356 4.0439 4.1007 4.6696 5.3187 5.7011 6.5073 6.5366 7.4866 7.8609 8.5378 8.6343 8.8870 9.3070 9.4222 9.5532 9.8444 10.0486 22.2896 22.6062 22.9973 23.0943 23.3470 23.6527 23.9795 24.3582 24.8245 25.0363 25.2599 25.5365 26.0018 26.4388 26.7036 26.8570 27.0941 27.3962 27.9296 28.0942 28.2903 28.8983 29.5526 29.7965 30.0800 30.4476 30.5866 31.0464 31.2102 31.4015 32.2179 32.6212 32.8147 33.2138 33.3679 33.6559 34.0621 34.1633 35.0106 36.1842 37.8165 38.2486 38.8514 39.2083 40.2754 46.0950 47.6361 47.8666 48.1360 48.2491 48.2873 48.3474 48.4341 48.4872 48.5357 48.6410 48.6495 48.7176 48.7460 48.7660 48.8207 48.9361 48.9702 49.0519 49.1439 49.2645 49.3096 49.5903 50.2190 50.5887 50.8057 51.9693 52.9442 53.2731 53.5012 53.5742 53.9090 54.8462 54.9396 55.8330 56.0291 67.9065 68.1601 68.9773 69.0834 69.3984 70.0398 70.1368 70.1544 70.8105 73.6769 74.1880 74.4175 74.4469 74.6624 74.8500 75.1660 75.4903 75.8473 686.6870 688.4992 691.6136 693.1379 693.9651 694.8747 695.3450 695.8015 696.4358 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 -0.899940 0.472615 0.470335 0.457251 0.468776 0.459859 -0.901404 0.467348 -0.938895 0.449631 0.463095 0.448596 -0.898223 0.474090 -0.938261 0.452698 -0.910866 0.470420 -0.947383 0.443881 0.446756 -0.904417 0.468555 0.468393 -0.938430 0.445822 0.449696 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 8.8999 0.5274 0.5297 0.5427 0.5312 0.5401 8.9014 0.5327 8.9389 0.5504 0.5369 0.5514 8.8982 0.5259 8.9383 0.5473 8.9109 0.5296 8.9474 0.5561 0.5532 8.9044 0.5314 0.5316 8.9384 0.5542 0.5503 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 -0.8999 0.4726 0.4703 0.4573 0.4688 0.4599 -0.9014 0.4673 -0.9389 0.4496 0.4631 0.4486 -0.8982 0.4741 -0.9383 0.4527 -0.9109 0.4704 -0.9474 0.4439 0.4468 -0.9044 0.4686 0.4684 -0.9384 0.4458 0.4497 1.6855 0.8012 0.7641 0.8137 0.7656 0.7736 1.6770 0.7672 1.5982 0.8206 0.8117 0.8194 1.6849 0.7967 1.6102 0.8162 1.6403 0.8018 1.5850 0.8314 0.8229 1.6760 0.7654 0.8087 1.6031 0.8298 0.8183 1.6855 0.8012 0.7641 0.8137 0.7656 0.7736 1.6770 0.7672 1.5982 0.8206 0.8117 0.8194 1.6849 0.7967 1.6102 0.8162 1.6403 0.8018 1.5850 0.8314 0.8229 1.6760 0.7654 0.8087 1.6031 0.8298 0.8183 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6247 0.7621 0.1453 0.1154 0.1739 0.1282 0.6864 0.7634 0.7719 0.7647 0.1237 0.6346 0.1172 0.6965 0.7093 0.1489 0.1732 0.1085 0.6463 0.1126 0.6987 0.1806 0.6611 0.1398 0.6826 0.7045 0.1529 0.7633 0.6245 0.6780 0.7054 0 1 0 2 0 13 0 20 1 16 3 12 3 14 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 26 14 15 14 23 16 17 17 21 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010881938 -686.524272935106 -0.35765 -0.13489 -0.49254 -1.50436 -0.44962 -1.95398 0.28369 0.00365 0.28734 2.03549 5.17379 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:1.7217,-1.7133,-.6002;1.0756,-1.8157,-1.3421;2.4367,-2.3325,-.7757;-1.1302,-.9907,1.6331;.8602,-2.2046,2.4212;.273,-.9695,-3.0715;-1.0245,2.0856,1.4324;-1.2437,2.8637,1.9537;-.6765,1.8794,-1.3416;-.8363,2.1058,-.4066;-.0956,1.8507,1.6701;-1.1714,1.0503,-1.454;.601,-1.4805,1.8437;1.007,-1.6712,.9687;-1.9909,-.5654,1.4489;-1.7986,.3844,1.5483;-.0545,-1.7387,-2.5945;-.8425,-1.3996,-2.117;1.9693,1.1146,-.8663;1.051,1.3539,-1.1084;1.9733,.1419,-.8524;-2.0892,-.6073,-1.228;-3.0088,-.6791,-1.5007;-2.0893,-.6464,-.2381;1.4967,1.2304,1.8809;1.7595,1.2563,.9367;1.2705,.2952,2.0271; 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 616.9319434952 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 3.158e-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 0.025 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:1.7217,-1.7133,-.6002;1.0756,-1.8157,-1.3421;2.4367,-2.3325,-.7757;-1.1302,-.9907,1.6331;.8602,-2.2046,2.4212;.273,-.9695,-3.0715;-1.0245,2.0856,1.4324;-1.2437,2.8637,1.9537;-.6765,1.8794,-1.3416;-.8363,2.1058,-.4066;-.0956,1.8507,1.6701;-1.1714,1.0503,-1.454;.601,-1.4805,1.8437;1.007,-1.6712,.9687;-1.9909,-.5654,1.4489;-1.7986,.3844,1.5483;-.0545,-1.7387,-2.5945;-.8425,-1.3996,-2.117;1.9693,1.1146,-.8663;1.051,1.3539,-1.1084;1.9733,.1419,-.8524;-2.0892,-.6073,-1.228;-3.0088,-.6791,-1.5007;-2.0893,-.6464,-.2381;1.4967,1.2304,1.8809;1.7595,1.2563,.9367;1.2705,.2952,2.0271; 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 1946 GEPOL Volume 1038.3902 GEPOL Surface-area 813.4145 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59668401 616.93194350 -1303.52862750 -2175.96213351 872.43350601 -0.06892209 -1368.86602565 682.26934164 2.00634257 45.000027344412 45.000027344412 90.000054688825 -45.099539060077 -4.024488677188 -49.124027737265 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 -530.3240 -530.2921 -530.2674 -530.2214 -530.1683 -529.9145 -529.8729 -529.8059 -529.7271 -30.6043 -30.3508 -30.3130 -30.1451 -29.8941 -29.8277 -29.7069 -29.6078 -29.3351 -16.2944 -16.1335 -16.1294 -16.0777 -15.9727 -15.7266 -15.6497 -15.6036 -15.4705 -13.4520 -13.2521 -12.6922 -12.5709 -12.3737 -12.0007 -11.8534 -11.8155 -11.2440 -10.2622 -10.1714 -10.1222 -10.1058 -10.0433 -9.8812 -9.8398 -9.7835 -9.6490 2.7410 4.0519 4.1061 4.6741 5.3260 5.7001 6.5144 6.5454 7.4911 7.8756 8.5549 8.6435 8.8937 9.3067 9.4356 9.5707 9.8495 10.0625 22.2829 22.6017 22.9848 23.0868 23.3454 23.6450 23.9945 24.3549 24.8234 25.0290 25.2644 25.5347 25.9945 26.4455 26.7095 26.8528 27.0978 27.4052 27.9298 28.1104 28.2898 28.9078 29.5659 29.8267 30.0876 30.4529 30.5921 31.0446 31.2200 31.4229 32.2238 32.6115 32.8358 33.2258 33.3791 33.6615 34.0894 34.1710 35.0185 36.1877 37.8162 38.2641 38.8769 39.2174 40.2931 46.1084 47.6391 47.8685 48.1260 48.2472 48.2841 48.3423 48.4307 48.4824 48.5347 48.6414 48.6473 48.7135 48.7360 48.7610 48.8193 48.9382 48.9745 49.0536 49.1484 49.2668 49.3116 49.5926 50.2087 50.5937 50.7946 51.9658 52.9399 53.2607 53.4918 53.5799 53.9165 54.8330 54.9276 55.8323 56.0494 67.9392 68.2213 69.0058 69.1204 69.4193 70.0545 70.1504 70.1917 70.8019 73.7144 74.2139 74.4345 74.4774 74.6674 74.8985 75.1671 75.4934 75.9026 686.6965 688.5067 691.6556 693.1524 693.9822 694.9127 695.3570 695.8272 696.4556 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 -0.899979 0.472860 0.470393 0.457286 0.468821 0.460193 -0.901842 0.467317 -0.939408 0.449363 0.463323 0.448601 -0.898310 0.474137 -0.938273 0.452834 -0.911679 0.470839 -0.947050 0.443512 0.446879 -0.904339 0.468690 0.468688 -0.938433 0.445865 0.449710 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 8.9000 0.5271 0.5296 0.5427 0.5312 0.5398 8.9018 0.5327 8.9394 0.5506 0.5367 0.5514 8.8983 0.5259 8.9383 0.5472 8.9117 0.5292 8.9470 0.5565 0.5531 8.9043 0.5313 0.5313 8.9384 0.5541 0.5503 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 -0.9000 0.4729 0.4704 0.4573 0.4688 0.4602 -0.9018 0.4673 -0.9394 0.4494 0.4633 0.4486 -0.8983 0.4741 -0.9383 0.4528 -0.9117 0.4708 -0.9470 0.4435 0.4469 -0.9043 0.4687 0.4687 -0.9384 0.4459 0.4497 1.6858 0.8009 0.7640 0.8136 0.7656 0.7733 1.6765 0.7673 1.5976 0.8208 0.8115 0.8197 1.6848 0.7967 1.6104 0.8162 1.6393 0.8015 1.5855 0.8317 0.8227 1.6767 0.7653 0.8083 1.6033 0.8298 0.8183 1.6858 0.8009 0.7640 0.8136 0.7656 0.7733 1.6765 0.7673 1.5976 0.8208 0.8115 0.8197 1.6848 0.7967 1.6104 0.8162 1.6393 0.8015 1.5855 0.8317 0.8227 1.6767 0.7653 0.8083 1.6033 0.8298 0.8183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6245 0.7620 0.1453 0.1156 0.1738 0.1279 0.6865 0.7634 0.7717 0.7647 0.1235 0.6337 0.1178 0.6969 0.7081 0.1489 0.1739 0.1102 0.6463 0.1128 0.6982 0.1812 0.6607 0.1400 0.6829 0.7042 0.1534 0.7632 0.6235 0.6776 0.7053 0 1 0 2 0 13 0 20 1 16 3 12 3 14 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 26 14 15 14 23 16 17 17 21 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010892985 -686.524299738903 -0.34584 -0.13283 -0.47867 -1.51236 -0.45335 -1.96570 0.28438 0.00401 0.28839 2.04359 5.19440 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:1.7275,-1.7141,-.6037;1.08,-1.8184,-1.3441;2.4422,-2.3334,-.7802;-1.1281,-.9858,1.6263;.8658,-2.2003,2.4169;.2719,-.9886,-3.0761;-1.0238,2.0887,1.4354;-1.2445,2.8639,1.9601;-.6807,1.8767,-1.3371;-.8418,2.1071,-.4035;-.098,1.8452,1.6798;-1.1787,1.0483,-1.446;.6039,-1.4784,1.8378;1.0106,-1.6704,.9633;-1.9886,-.5602,1.442;-1.7948,.3896,1.5424;-.057,-1.7505,-2.589;-.8419,-1.405,-2.1117;1.9668,1.111,-.8602;1.0495,1.3516,-1.1055;1.9675,.1378,-.8495;-2.0847,-.598,-1.2303;-3.0038,-.6658,-1.5055;-2.0864,-.639,-.24;1.4917,1.232,1.8823;1.7535,1.2573,.9374;1.2651,.2963,2.0263; 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 617.3458522861 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 3.149e-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:1.7275,-1.7141,-.6037;1.08,-1.8184,-1.3441;2.4422,-2.3334,-.7802;-1.1281,-.9858,1.6263;.8658,-2.2003,2.4169;.2719,-.9886,-3.0761;-1.0238,2.0887,1.4354;-1.2445,2.8639,1.9601;-.6807,1.8767,-1.3371;-.8418,2.1071,-.4035;-.098,1.8452,1.6798;-1.1787,1.0483,-1.446;.6039,-1.4784,1.8378;1.0106,-1.6704,.9633;-1.9886,-.5602,1.442;-1.7948,.3896,1.5424;-.057,-1.7505,-2.589;-.8419,-1.405,-2.1117;1.9668,1.111,-.8602;1.0495,1.3516,-1.1055;1.9675,.1378,-.8495;-2.0847,-.598,-1.2303;-3.0038,-.6658,-1.5055;-2.0864,-.639,-.24;1.4917,1.232,1.8823;1.7535,1.2573,.9374;1.2651,.2963,2.0263; 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 1037.4973 GEPOL Surface-area 812.0587 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59695340 617.34585229 -1303.94280569 -2176.79334166 872.85053598 -0.06893147 -1368.86616153 682.26920813 2.00634316 45.000028947362 45.000028947362 90.000057894724 -45.099783991052 -4.024854018743 -49.124638009795 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 -530.3253 -530.2908 -530.2704 -530.2123 -530.1576 -529.9212 -529.8718 -529.7883 -529.7315 -30.6081 -30.3512 -30.3162 -30.1432 -29.8908 -29.8282 -29.6995 -29.6065 -29.3292 -16.2973 -16.1360 -16.1287 -16.0839 -15.9796 -15.7224 -15.6459 -15.5926 -15.4626 -13.4610 -13.2516 -12.6930 -12.5752 -12.3799 -12.0031 -11.8491 -11.8147 -11.2420 -10.2627 -10.1698 -10.1228 -10.1009 -10.0425 -9.8806 -9.8387 -9.7767 -9.6451 2.7496 4.0575 4.1138 4.6816 5.3320 5.7020 6.5189 6.5611 7.5051 7.8907 8.5740 8.6686 8.9029 9.3107 9.4596 9.5865 9.8623 10.0730 22.2745 22.5958 22.9632 23.0789 23.3288 23.6386 24.0167 24.3537 24.8179 25.0121 25.2628 25.5301 25.9902 26.4515 26.6941 26.8465 27.1017 27.4002 27.9275 28.1383 28.3032 28.9318 29.5824 29.8592 30.1017 30.4724 30.6258 31.0604 31.2161 31.4599 32.2117 32.6057 32.8541 33.2328 33.3954 33.6808 34.1417 34.1764 35.0329 36.2069 37.8064 38.3002 38.8871 39.2347 40.3011 46.1325 47.6479 47.8803 48.1229 48.2478 48.2845 48.3463 48.4357 48.4768 48.5387 48.6384 48.6411 48.7106 48.7309 48.7574 48.8202 48.9401 48.9748 49.0531 49.1490 49.2681 49.3087 49.5828 50.2109 50.5973 50.7950 51.9779 52.9411 53.2434 53.4826 53.5852 53.9098 54.8347 54.9197 55.8187 56.0810 67.9703 68.2536 69.0602 69.1723 69.4424 70.0707 70.1661 70.2174 70.8529 73.7250 74.2173 74.5217 74.5401 74.6697 74.9458 75.1722 75.5075 75.9497 686.7128 688.5184 691.7293 693.1739 694.0074 694.9540 695.3762 695.8682 696.5002 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 -0.900028 0.472994 0.470492 0.457342 0.468829 0.460229 -0.902306 0.467234 -0.940743 0.449035 0.463515 0.448835 -0.898239 0.474184 -0.938160 0.453009 -0.911441 0.470846 -0.947069 0.443379 0.447117 -0.904183 0.468865 0.469183 -0.938710 0.445966 0.449825 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 8.9000 0.5270 0.5295 0.5427 0.5312 0.5398 8.9023 0.5328 8.9407 0.5510 0.5365 0.5512 8.8982 0.5258 8.9382 0.5470 8.9114 0.5292 8.9471 0.5566 0.5529 8.9042 0.5311 0.5308 8.9387 0.5540 0.5502 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 -0.9000 0.4730 0.4705 0.4573 0.4688 0.4602 -0.9023 0.4672 -0.9407 0.4490 0.4635 0.4488 -0.8982 0.4742 -0.9382 0.4530 -0.9114 0.4708 -0.9471 0.4434 0.4471 -0.9042 0.4689 0.4692 -0.9387 0.4460 0.4498 1.6859 0.8008 0.7640 0.8134 0.7656 0.7732 1.6760 0.7674 1.5960 0.8211 0.8113 0.8200 1.6850 0.7966 1.6108 0.8162 1.6396 0.8016 1.5859 0.8318 0.8226 1.6780 0.7652 0.8078 1.6035 0.8297 0.8182 1.6859 0.8008 0.7640 0.8134 0.7656 0.7732 1.6760 0.7674 1.5960 0.8211 0.8113 0.8200 1.6850 0.7966 1.6108 0.8162 1.6396 0.8016 1.5859 0.8318 0.8226 1.6780 0.7652 0.8078 1.6035 0.8297 0.8182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6240 0.7619 0.1454 0.1163 0.1742 0.1276 0.6867 0.7634 0.7718 0.7646 0.1234 0.6322 0.1186 0.6973 0.7058 0.1489 0.1752 0.1129 0.6462 0.1133 0.6972 0.1822 0.6607 0.1400 0.6831 0.7034 0.1541 0.7630 0.6219 0.6769 0.7047 0 1 0 2 0 13 0 20 1 16 3 12 3 14 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 26 14 15 14 23 16 17 17 21 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010907776 -686.524324313420 -0.35141 -0.13125 -0.48265 -1.51814 -0.46113 -1.97927 0.27967 0.00360 0.28327 2.05687 5.22816 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:1.7315,-1.715,-.6065;1.0822,-1.8221,-1.3453;2.4467,-2.3338,-.7834;-1.1265,-.9832,1.6214;.8684,-2.1982,2.4141;.273,-1.0001,-3.0772;-1.0252,2.0893,1.441;-1.2466,2.8642,1.966;-.6844,1.8758,-1.3333;-.8456,2.106,-.3999;-.0961,1.8503,1.679;-1.1841,1.0477,-1.4428;.6057,-1.4773,1.8338;1.0152,-1.6685,.9603;-1.9865,-.5569,1.4373;-1.7926,.3929,1.5405;-.058,-1.7595,-2.5863;-.8427,-1.4102,-2.1102;1.9632,1.1085,-.8568;1.0457,1.3475,-1.1026;1.966,.1354,-.8468;-2.0814,-.5916,-1.2322;-3.0004,-.6558,-1.5094;-2.0853,-.6329,-.2414;1.4873,1.232,1.8833;1.7516,1.2572,.9386;1.2622,.2957,2.0265; 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 617.5736629234 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 3.148e-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 0.015 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:1.7315,-1.715,-.6065;1.0822,-1.8221,-1.3453;2.4467,-2.3338,-.7834;-1.1265,-.9832,1.6214;.8684,-2.1982,2.4141;.273,-1.0001,-3.0772;-1.0252,2.0893,1.441;-1.2466,2.8642,1.966;-.6844,1.8758,-1.3333;-.8456,2.106,-.3999;-.0961,1.8503,1.679;-1.1841,1.0477,-1.4428;.6057,-1.4773,1.8338;1.0152,-1.6685,.9603;-1.9865,-.5569,1.4373;-1.7926,.3929,1.5405;-.058,-1.7595,-2.5863;-.8427,-1.4102,-2.1102;1.9632,1.1085,-.8568;1.0457,1.3475,-1.1026;1.966,.1354,-.8468;-2.0814,-.5916,-1.2322;-3.0004,-.6558,-1.5094;-2.0853,-.6329,-.2414;1.4873,1.232,1.8833;1.7516,1.2572,.9386;1.2622,.2957,2.0265; 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 1037.0284 GEPOL Surface-area 811.3408 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -686.59712409 617.57366292 -1304.17078702 -2177.26098641 873.09019939 -0.06888829 -1368.86259247 682.26546837 2.00634893 45.000027284916 45.000027284916 90.000054569832 -45.099409366995 -4.025042587650 -49.124451954645 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 -530.3261 -530.2917 -530.2738 -530.2081 -530.1611 -529.9221 -529.8714 -529.7793 -529.7309 -30.6077 -30.3502 -30.3157 -30.1403 -29.8877 -29.8260 -29.6930 -29.6041 -29.3245 -16.2980 -16.1372 -16.1272 -16.0850 -15.9743 -15.7247 -15.6429 -15.5908 -15.4601 -13.4672 -13.2516 -12.6871 -12.5784 -12.3827 -12.0012 -11.8486 -11.8134 -11.2379 -10.2631 -10.1673 -10.1213 -10.0977 -10.0420 -9.8817 -9.8363 -9.7720 -9.6424 2.7539 4.0590 4.1165 4.6844 5.3324 5.7000 6.5243 6.5685 7.5137 7.8953 8.5732 8.6789 8.9145 9.3135 9.4690 9.6047 9.8682 10.0708 22.2662 22.5937 22.9546 23.0732 23.3231 23.6276 24.0202 24.3564 24.8083 25.0016 25.2616 25.5223 25.9858 26.4466 26.6919 26.8353 27.1026 27.3954 27.9218 28.1523 28.3052 28.9419 29.5937 29.8886 30.1065 30.4818 30.6490 31.0625 31.2165 31.4862 32.2007 32.6003 32.8534 33.2329 33.4112 33.6828 34.1659 34.1797 35.0363 36.2173 37.8050 38.3164 38.8897 39.2430 40.2932 46.1442 47.6523 47.8871 48.1243 48.2510 48.2852 48.3504 48.4388 48.4780 48.5441 48.6343 48.6434 48.7088 48.7300 48.7583 48.8204 48.9408 48.9771 49.0505 49.1515 49.2639 49.3105 49.5762 50.2198 50.5915 50.7934 51.9755 52.9459 53.2374 53.4760 53.5854 53.8992 54.8259 54.9179 55.8125 56.0870 67.9695 68.2468 69.0760 69.2043 69.4533 70.0802 70.1710 70.2436 70.8784 73.7341 74.2394 74.5414 74.5647 74.6727 74.9558 75.1935 75.5124 75.9493 686.7178 688.5184 691.7702 693.1810 694.0099 694.9860 695.3802 695.8907 696.5212 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 -0.900037 0.473013 0.470553 0.457379 0.468860 0.460336 -0.902710 0.467193 -0.941465 0.448700 0.463756 0.449102 -0.898242 0.474234 -0.938309 0.453237 -0.911344 0.470838 -0.947187 0.443262 0.447302 -0.904093 0.468985 0.469524 -0.938949 0.446162 0.449899 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 8.9000 0.5270 0.5294 0.5426 0.5311 0.5397 8.9027 0.5328 8.9415 0.5513 0.5362 0.5509 8.8982 0.5258 8.9383 0.5468 8.9113 0.5292 8.9472 0.5567 0.5527 8.9041 0.5310 0.5305 8.9389 0.5538 0.5501 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 -0.9000 0.4730 0.4706 0.4574 0.4689 0.4603 -0.9027 0.4672 -0.9415 0.4487 0.4638 0.4491 -0.8982 0.4742 -0.9383 0.4532 -0.9113 0.4708 -0.9472 0.4433 0.4473 -0.9041 0.4690 0.4695 -0.9389 0.4462 0.4499 1.6861 0.8007 0.7639 0.8133 0.7655 0.7731 1.6756 0.7674 1.5952 0.8213 0.8111 0.8200 1.6851 0.7966 1.6109 0.8161 1.6398 0.8016 1.5859 0.8319 0.8225 1.6790 0.7651 0.8074 1.6035 0.8295 0.8182 1.6861 0.8007 0.7639 0.8133 0.7655 0.7731 1.6756 0.7674 1.5952 0.8213 0.8111 0.8200 1.6851 0.7966 1.6109 0.8161 1.6398 0.8016 1.5859 0.8319 0.8225 1.6790 0.7651 0.8074 1.6035 0.8295 0.8182 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6237 0.7619 0.1454 0.1167 0.1745 0.1274 0.6868 0.7634 0.7717 0.7646 0.1231 0.6312 0.1195 0.6979 0.7041 0.1490 0.1759 0.1148 0.6460 0.1138 0.6963 0.1829 0.6608 0.1400 0.6831 0.7029 0.1545 0.7628 0.6207 0.6763 0.7042 0 1 0 2 0 13 0 20 1 16 3 12 3 14 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 26 14 15 14 23 16 17 17 21 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010915406 -686.524337169955 -0.34405 -0.13039 -0.47444 -1.51375 -0.46639 -1.98015 0.27231 0.00293 0.27524 2.05471 5.22266 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:1.7315,-1.715,-.6065;1.0822,-1.8221,-1.3453;2.4467,-2.3338,-.7834;-1.1265,-.9832,1.6214;.8684,-2.1982,2.4141;.273,-1.0001,-3.0772;-1.0252,2.0893,1.441;-1.2466,2.8642,1.966;-.6844,1.8758,-1.3333;-.8456,2.106,-.3999;-.0961,1.8503,1.679;-1.1841,1.0477,-1.4428;.6057,-1.4773,1.8338;1.0152,-1.6685,.9603;-1.9865,-.5569,1.4373;-1.7926,.3929,1.5405;-.058,-1.7595,-2.5863;-.8427,-1.4102,-2.1102;1.9632,1.1085,-.8568;1.0457,1.3475,-1.1026;1.966,.1354,-.8468;-2.0814,-.5916,-1.2322;-3.0004,-.6558,-1.5094;-2.0853,-.6329,-.2414;1.4873,1.232,1.8833;1.7516,1.2572,.9386;1.2622,.2957,2.0265; 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 617.5736629234 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 3.148e-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 0.058 sec Total time needed 0.068 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:1.7315,-1.715,-.6065;1.0822,-1.8221,-1.3453;2.4467,-2.3338,-.7834;-1.1265,-.9832,1.6214;.8684,-2.1982,2.4141;.273,-1.0001,-3.0772;-1.0252,2.0893,1.441;-1.2466,2.8642,1.966;-.6844,1.8758,-1.3333;-.8456,2.106,-.3999;-.0961,1.8503,1.679;-1.1841,1.0477,-1.4428;.6057,-1.4773,1.8338;1.0152,-1.6685,.9603;-1.9865,-.5569,1.4373;-1.7926,.3929,1.5405;-.058,-1.7595,-2.5863;-.8427,-1.4102,-2.1102;1.9632,1.1085,-.8568;1.0457,1.3475,-1.1026;1.966,.1354,-.8468;-2.0814,-.5916,-1.2322;-3.0004,-.6558,-1.5094;-2.0853,-.6329,-.2414;1.4873,1.232,1.8833;1.7516,1.2572,.9386;1.2622,.2957,2.0265; 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 1037.0284 GEPOL Surface-area 811.3408 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59713619 617.57366292 -1304.17079911 -2177.26184174 873.09104263 -0.06888992 -1368.86354753 682.26641134 2.00634756 45.000027286605 45.000027286605 90.000054573210 -45.099434857275 -4.025043816926 -49.124478674201 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 -530.3269 -530.2926 -530.2756 -530.2097 -530.1662 -529.9221 -529.8719 -529.7812 -529.7296 -30.6087 -30.3509 -30.3169 -30.1410 -29.8884 -29.8268 -29.6934 -29.6047 -29.3246 -16.2985 -16.1378 -16.1279 -16.0859 -15.9762 -15.7250 -15.6431 -15.5910 -15.4602 -13.4677 -13.2528 -12.6874 -12.5787 -12.3830 -12.0011 -11.8492 -11.8141 -11.2384 -10.2636 -10.1680 -10.1218 -10.0980 -10.0438 -9.8818 -9.8366 -9.7718 -9.6422 2.7535 4.0585 4.1162 4.6840 5.3320 5.6996 6.5240 6.5681 7.5136 7.8947 8.5726 8.6786 8.9142 9.3132 9.4687 9.6044 9.8677 10.0698 22.2657 22.5934 22.9542 23.0728 23.3228 23.6271 24.0198 24.3560 24.8075 25.0010 25.2613 25.5218 25.9856 26.4462 26.6914 26.8348 27.1018 27.3951 27.9211 28.1518 28.3049 28.9415 29.5935 29.8880 30.1062 30.4815 30.6486 31.0622 31.2160 31.4858 32.1998 32.5997 32.8525 33.2323 33.4109 33.6825 34.1652 34.1791 35.0358 36.2166 37.8047 38.3160 38.8893 39.2428 40.2930 46.1437 47.6512 47.8866 48.1236 48.2507 48.2845 48.3499 48.4383 48.4778 48.5438 48.6338 48.6429 48.7081 48.7288 48.7576 48.8199 48.9405 48.9768 49.0503 49.1512 49.2634 49.3103 49.5763 50.2198 50.5907 50.7929 51.9752 52.9455 53.2369 53.4758 53.5845 53.8986 54.8257 54.9176 55.8124 56.0867 67.9687 68.2457 69.0755 69.2041 69.4529 70.0799 70.1704 70.2433 70.8784 73.7337 74.2392 74.5410 74.5640 74.6725 74.9551 75.1932 75.5119 75.9478 686.7171 688.5160 691.7694 693.1802 694.0083 694.9851 695.3782 695.8901 696.5208 -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 -0.900044 0.473025 0.470564 0.457383 0.468866 0.460378 -0.902749 0.467200 -0.941534 0.448699 0.463775 0.449137 -0.898261 0.474244 -0.938306 0.453252 -0.911403 0.470849 -0.947175 0.443242 0.447315 -0.904123 0.469012 0.469546 -0.938972 0.446166 0.449915 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 8.9000 0.5270 0.5294 0.5426 0.5311 0.5396 8.9027 0.5328 8.9415 0.5513 0.5362 0.5509 8.8983 0.5258 8.9383 0.5467 8.9114 0.5292 8.9472 0.5568 0.5527 8.9041 0.5310 0.5305 8.9390 0.5538 0.5501 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 -0.9000 0.4730 0.4706 0.4574 0.4689 0.4604 -0.9027 0.4672 -0.9415 0.4487 0.4638 0.4491 -0.8983 0.4742 -0.9383 0.4533 -0.9114 0.4708 -0.9472 0.4432 0.4473 -0.9041 0.4690 0.4695 -0.9390 0.4462 0.4499 1.6861 0.8007 0.7639 0.8133 0.7655 0.7730 1.6756 0.7674 1.5952 0.8213 0.8111 0.8200 1.6851 0.7966 1.6109 0.8161 1.6398 0.8015 1.5859 0.8319 0.8225 1.6790 0.7650 0.8074 1.6035 0.8295 0.8182 1.6861 0.8007 0.7639 0.8133 0.7655 0.7730 1.6756 0.7674 1.5952 0.8213 0.8111 0.8200 1.6851 0.7966 1.6109 0.8161 1.6398 0.8015 1.5859 0.8319 0.8225 1.6790 0.7650 0.8074 1.6035 0.8295 0.8182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6237 0.7618 0.1455 0.1167 0.1745 0.1273 0.6868 0.7634 0.7716 0.7646 0.1230 0.6311 0.1195 0.6979 0.7040 0.1490 0.1759 0.1149 0.6460 0.1138 0.6962 0.1830 0.6607 0.1400 0.6831 0.7029 0.1545 0.7628 0.6206 0.6763 0.7042 0 1 0 2 0 13 0 20 1 16 3 12 3 14 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 26 14 15 14 23 16 17 17 21 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010915406 -686.524349266051 -0.34405 -0.13036 -0.47441 -1.51375 -0.46665 -1.98040 0.27231 0.00299 0.27530 2.05496 5.22329