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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7752,-.0129,-.5795;2.7415,-.3166,1.695;1.2887,-.0411,-1.3928;-.4907,.8906,-1.0053;-.0693,-1.3483,-.4602;1.1979,1.3635,.2795;-2.8582,-.467,.155;-2.4491,.2781,-.3138;2.5524,-1.0736,1.1344;1.8985,-.7177,.4869;-2.1873,-1.1603,.0762;.7435,2.097,1.5481;-.6538,-2.1602,-.3525;-.9078,-2.3965,-1.2498;-1.2989,1.4467,-1.2163;-1.2112,2.2095,-.6392;1.4025,2.1498,.8514; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.8227099986 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 2.867e-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 0.007 sec Total time needed 0.015 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7752,-.0129,-.5795;2.7415,-.3166,1.695;1.2887,-.0411,-1.3928;-.4907,.8906,-1.0053;-.0693,-1.3483,-.4602;1.1979,1.3635,.2795;-2.8582,-.467,.155;-2.4491,.2781,-.3138;2.5524,-1.0736,1.1344;1.8985,-.7177,.4869;-2.1873,-1.1603,.0762;.7435,2.097,1.5481;-.6538,-2.1602,-.3525;-.9078,-2.3965,-1.2498;-1.2989,1.4467,-1.2163;-1.2112,2.2095,-.6392;1.4025,2.1498,.8514; 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 1268 GEPOL Volume 693.8833 GEPOL Surface-area 584.8949 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22113949 278.82271000 -736.04384949 -1196.71615078 460.67230130 -0.13404974 -911.73043857 454.50929908 2.00596652 29.999978864018 29.999978864018 59.999957728035 -30.036199605439 -2.679552612485 -32.715752217924 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4949 -529.4308 -529.2662 -529.2062 -529.0961 -528.5268 -29.6465 -29.3513 -29.3132 -29.1680 -29.0158 -27.3250 -15.3939 -15.3676 -15.1543 -15.0608 -14.8637 -12.7217 -12.0982 -11.9924 -11.7840 -11.4817 -11.1797 -9.5087 -9.4169 -9.3892 -9.3469 -9.2854 -8.3962 -8.3807 3.4206 4.7392 5.0244 5.7955 6.0466 7.0338 8.5675 9.1030 9.7419 10.3814 10.6331 22.6348 23.2415 23.7117 23.9184 24.4060 25.2037 26.0088 26.1981 26.2722 26.5967 26.9733 27.1250 27.3322 27.8392 28.0950 28.4365 29.7777 30.1051 31.0719 31.8244 32.7020 33.1676 33.8580 34.3285 34.5870 35.5365 36.9844 38.0434 40.1564 46.7791 48.2510 48.5684 48.7683 48.9842 49.1313 49.2845 49.3671 49.4152 49.5819 49.6458 49.7723 49.8991 50.0800 50.2939 50.4113 50.4426 50.6621 51.4834 51.6310 53.1359 54.2515 54.8715 55.1518 58.3017 69.1218 69.3697 69.8684 69.9132 70.7091 71.7440 75.2254 75.4281 76.6974 77.6784 77.9184 686.3867 692.3364 693.0233 694.4884 695.1706 698.1480 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.955261 0.430532 0.414995 0.443717 0.447478 0.436986 -0.989509 0.426107 -0.973114 0.435562 0.425634 0.435294 -0.946247 0.440862 -0.943261 0.440511 -0.970286 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9553 0.5695 0.5850 0.5563 0.5525 0.5630 8.9895 0.5739 8.9731 0.5644 0.5744 0.5647 8.9462 0.5591 8.9433 0.5595 8.9703 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 -0.9553 0.4305 0.4150 0.4437 0.4475 0.4370 -0.9895 0.4261 -0.9731 0.4356 0.4256 0.4353 -0.9462 0.4409 -0.9433 0.4405 -0.9703 1.6595 0.8039 0.8050 0.8403 0.8343 0.8491 1.4715 0.8482 1.4820 0.8493 0.8486 0.7945 1.5673 0.7898 1.5710 0.7930 1.4942 1.6595 0.8039 0.8050 0.8403 0.8343 0.8491 1.4715 0.8482 1.4820 0.8493 0.8486 0.7945 1.5673 0.7898 1.5710 0.7930 1.4942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7965 0.2131 0.2172 0.1847 0.1810 0.7964 0.6115 0.6056 0.6491 0.7170 0.7179 0.1355 0.6587 0.1360 0.7981 0.7890 0.7862 0 2 0 3 0 4 0 5 0 9 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005494318 -457.182732087811 0.59049 -0.19103 0.39945 0.90145 0.00268 0.90413 -0.80787 0.06602 -0.74185 1.23586 3.14130 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7761,-.0102,-.5791;2.7404,-.3157,1.6991;1.2899,-.0426,-1.392;-.4994,.8819,-1.0047;-.0767,-1.3452,-.4688;1.2153,1.3528,.2919;-2.8703,-.4717,.142;-2.4522,.2853,-.3043;2.566,-1.0671,1.1267;1.886,-.72,.498;-2.1852,-1.1583,.0724;.7489,2.1056,1.5456;-.6501,-2.1661,-.3551;-.9075,-2.4047,-1.25;-1.2997,1.4504,-1.2159;-1.207,2.2068,-.6297;1.3995,2.1596,.8409; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.4436301004 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 2.904e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7761,-.0102,-.5791;2.7404,-.3157,1.6991;1.2899,-.0426,-1.392;-.4994,.8819,-1.0047;-.0767,-1.3452,-.4688;1.2153,1.3528,.2919;-2.8703,-.4717,.142;-2.4522,.2853,-.3043;2.566,-1.0671,1.1267;1.886,-.72,.498;-2.1852,-1.1583,.0724;.7489,2.1056,1.5456;-.6501,-2.1661,-.3551;-.9075,-2.4047,-1.25;-1.2997,1.4504,-1.2159;-1.207,2.2068,-.6297;1.3995,2.1596,.8409; 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 1266 GEPOL Volume 694.4525 GEPOL Surface-area 585.8051 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22107777 278.44363010 -735.66470787 -1195.93787175 460.27316388 -0.13391617 -911.71210991 454.49103214 2.00600682 29.999985804237 29.999985804237 59.999971608475 -30.033548477486 -2.679217886052 -32.712766363537 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4966 -529.4422 -529.2624 -529.2155 -529.1268 -528.5367 -29.6332 -29.3473 -29.3058 -29.1631 -28.9980 -27.3259 -15.3819 -15.3590 -15.1580 -15.0188 -14.8533 -12.7259 -12.0937 -11.9887 -11.7919 -11.4790 -11.1822 -9.5078 -9.4229 -9.3886 -9.3489 -9.2892 -8.3930 -8.3857 3.4115 4.7278 5.0116 5.7954 6.0431 6.9945 8.5461 9.0468 9.7682 10.3227 10.5924 22.6422 23.2290 23.7169 23.9166 24.4341 25.1947 26.0168 26.2082 26.2782 26.6126 26.9566 27.1444 27.3491 27.7944 28.0909 28.4250 29.7522 30.1128 31.0122 31.7741 32.6948 33.1440 33.8746 34.3373 34.5915 35.5298 36.9398 37.9835 40.1905 46.7462 48.2539 48.5506 48.7615 48.9788 49.1368 49.2716 49.3776 49.4265 49.5913 49.6635 49.7741 49.8898 50.0796 50.2787 50.4161 50.4462 50.6355 51.5039 51.5919 53.0896 54.1910 54.9187 55.0910 58.3300 69.0689 69.2925 69.8020 69.9058 70.7704 71.6745 74.9677 75.3455 76.7133 77.5890 77.7705 686.3567 692.2123 693.0800 694.4730 695.0601 698.1089 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954915 0.430872 0.414934 0.443423 0.447466 0.436967 -0.988985 0.426106 -0.973358 0.435792 0.425231 0.435316 -0.946226 0.441036 -0.943386 0.440189 -0.970461 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9549 0.5691 0.5851 0.5566 0.5525 0.5630 8.9890 0.5739 8.9734 0.5642 0.5748 0.5647 8.9462 0.5590 8.9434 0.5598 8.9705 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 -0.9549 0.4309 0.4149 0.4434 0.4475 0.4370 -0.9890 0.4261 -0.9734 0.4358 0.4252 0.4353 -0.9462 0.4410 -0.9434 0.4402 -0.9705 1.6601 0.8034 0.8051 0.8406 0.8340 0.8493 1.4719 0.8477 1.4821 0.8488 0.8483 0.7945 1.5674 0.7896 1.5709 0.7936 1.4939 1.6601 0.8034 0.8051 0.8406 0.8340 0.8493 1.4719 0.8477 1.4821 0.8488 0.8483 0.7945 1.5674 0.7896 1.5709 0.7936 1.4939 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7965 0.2133 0.2169 0.1848 0.1808 0.7963 0.6117 0.6055 0.6490 0.7170 0.7178 0.1352 0.6580 0.1357 0.7981 0.7890 0.7861 0 2 0 3 0 4 0 5 0 9 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005487979 -457.182729963061 0.58519 -0.19114 0.39405 0.87243 0.00080 0.87323 -0.72946 0.06510 -0.66436 1.16584 2.96333 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7757,-.0125,-.5765;2.7428,-.3139,1.7001;1.2879,-.0468,-1.3904;-.499,.8823,-1.0003;-.0777,-1.349,-.4663;1.2047,1.3588,.2872;-2.8721,-.4697,.1472;-2.4594,.2839,-.311;2.558,-1.0682,1.1358;1.9001,-.713,.4881;-2.1912,-1.1613,.0607;.7549,2.1183,1.543;-.652,-2.1706,-.3569;-.9042,-2.4075,-1.2533;-1.2994,1.4512,-1.2115;-1.2073,2.2055,-.6218;1.4121,2.1534,.843; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.3531385166 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 2.909e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7757,-.0125,-.5765;2.7428,-.3139,1.7001;1.2879,-.0468,-1.3904;-.499,.8823,-1.0003;-.0777,-1.349,-.4663;1.2047,1.3588,.2872;-2.8721,-.4697,.1472;-2.4594,.2839,-.311;2.558,-1.0682,1.1358;1.9001,-.713,.4881;-2.1912,-1.1613,.0607;.7549,2.1183,1.543;-.652,-2.1706,-.3569;-.9042,-2.4075,-1.2533;-1.2994,1.4512,-1.2115;-1.2073,2.2055,-.6218;1.4121,2.1534,.843; 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 1268 GEPOL Volume 694.6974 GEPOL Surface-area 585.9599 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22110188 278.35313852 -735.57424040 -1195.76633309 460.19209269 -0.13426094 -911.70565635 454.48455447 2.00602121 29.999984411774 29.999984411774 59.999968823547 -30.032812418739 -2.679139015070 -32.711951433808 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4981 -529.4433 -529.2595 -529.2034 -529.1270 -528.5415 -29.6286 -29.3462 -29.3055 -29.1629 -28.9889 -27.3287 -15.3784 -15.3548 -15.1686 -15.0001 -14.8526 -12.7252 -12.0916 -11.9896 -11.7883 -11.4771 -11.1849 -9.5080 -9.4226 -9.3869 -9.3434 -9.2857 -8.3974 -8.3886 3.4101 4.7230 5.0141 5.7928 6.0400 6.9899 8.5579 9.0270 9.7788 10.3404 10.5549 22.6555 23.2228 23.7309 23.9250 24.4261 25.2014 26.0125 26.2070 26.2719 26.6146 26.9705 27.1334 27.3395 27.8137 28.0930 28.4310 29.7428 30.1031 31.0248 31.7575 32.6699 33.1529 33.8604 34.3120 34.5879 35.5380 36.9333 38.0328 40.1640 46.7318 48.2600 48.5517 48.7701 48.9806 49.1330 49.2852 49.3768 49.4142 49.5894 49.6772 49.7784 49.9058 50.0764 50.2827 50.4164 50.4360 50.6408 51.4767 51.5997 53.0733 54.2325 54.8977 55.0803 58.3120 69.0921 69.3057 69.7932 69.9111 70.7022 71.7213 74.8852 75.4045 76.7290 77.6046 77.7241 686.3495 692.2630 693.0479 694.4618 695.0746 698.1155 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954906 0.430566 0.415073 0.443591 0.446948 0.437211 -0.988614 0.426121 -0.973551 0.435318 0.424798 0.435428 -0.945922 0.441148 -0.943206 0.440342 -0.970345 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9549 0.5694 0.5849 0.5564 0.5531 0.5628 8.9886 0.5739 8.9736 0.5647 0.5752 0.5646 8.9459 0.5589 8.9432 0.5597 8.9703 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 -0.9549 0.4306 0.4151 0.4436 0.4469 0.4372 -0.9886 0.4261 -0.9736 0.4353 0.4248 0.4354 -0.9459 0.4411 -0.9432 0.4403 -0.9703 1.6602 0.8038 0.8049 0.8403 0.8346 0.8492 1.4723 0.8475 1.4814 0.8493 0.8485 0.7944 1.5678 0.7895 1.5712 0.7933 1.4940 1.6602 0.8038 0.8049 0.8403 0.8346 0.8492 1.4723 0.8475 1.4814 0.8493 0.8485 0.7944 1.5678 0.7895 1.5712 0.7933 1.4940 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7964 0.2128 0.2173 0.1843 0.1820 0.7963 0.6119 0.6060 0.6493 0.7171 0.7180 0.1349 0.6577 0.1357 0.7980 0.7889 0.7862 0 2 0 3 0 4 0 5 0 9 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005482977 -457.182779560062 0.58323 -0.19561 0.38762 0.89959 0.00419 0.90378 -0.78090 0.06392 -0.71697 1.21701 3.09339 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7745,-.0159,-.5743;2.7411,-.313,1.7024;1.2853,-.0512,-1.389;-.4937,.8884,-.9958;-.0759,-1.3543,-.461;1.2057,1.3608,.2842;-2.8771,-.4728,.141;-2.4611,.2814,-.3128;2.5655,-1.0644,1.1309;1.8946,-.7145,.4936;-2.1946,-1.1624,.0588;.7606,2.1248,1.5399;-.6578,-2.171,-.3592;-.9008,-2.4064,-1.2589;-1.2989,1.4505,-1.2056;-1.2102,2.2053,-.6163;1.4167,2.1554,.8389; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.3061685822 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 2.890e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7745,-.0159,-.5743;2.7411,-.313,1.7024;1.2853,-.0512,-1.389;-.4937,.8884,-.9958;-.0759,-1.3543,-.461;1.2057,1.3608,.2842;-2.8771,-.4728,.141;-2.4611,.2814,-.3128;2.5655,-1.0644,1.1309;1.8946,-.7145,.4936;-2.1946,-1.1624,.0588;.7606,2.1248,1.5399;-.6578,-2.171,-.3592;-.9008,-2.4064,-1.2589;-1.2989,1.4505,-1.2056;-1.2102,2.2053,-.6163;1.4167,2.1554,.8389; 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 1265 GEPOL Volume 694.6250 GEPOL Surface-area 585.7842 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22113154 278.30616858 -735.52730012 -1195.66938230 460.14208218 -0.13415161 -911.70566623 454.48453469 2.00602132 29.999981398108 29.999981398108 59.999962796216 -30.032988752661 -2.679178392777 -32.712167145438 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4958 -529.4431 -529.2645 -529.1985 -529.1075 -528.5419 -29.6304 -29.3482 -29.3039 -29.1609 -28.9883 -27.3283 -15.3816 -15.3516 -15.1710 -14.9968 -14.8513 -12.7252 -12.0965 -11.9920 -11.7840 -11.4754 -11.1838 -9.5067 -9.4215 -9.3913 -9.3407 -9.2793 -8.4005 -8.3838 3.4112 4.7230 5.0149 5.7973 6.0404 6.9992 8.5475 9.0386 9.7616 10.3486 10.5827 22.6591 23.2250 23.7320 23.9188 24.4278 25.1952 26.0113 26.2079 26.2621 26.6184 26.9673 27.1388 27.3396 27.8040 28.0963 28.4280 29.7658 30.1117 31.0344 31.7535 32.6578 33.1563 33.8596 34.2926 34.6036 35.5431 36.9554 38.0049 40.1588 46.7398 48.2526 48.5616 48.7689 48.9817 49.1345 49.2840 49.3728 49.4071 49.5906 49.6817 49.7718 49.8987 50.0699 50.2792 50.4194 50.4457 50.6447 51.4809 51.6097 53.1072 54.2459 54.8845 55.0941 58.3278 69.0890 69.3207 69.8163 69.9242 70.7031 71.7065 74.9357 75.3860 76.6953 77.6530 77.7270 686.3536 692.3052 693.0386 694.4431 695.1091 698.1031 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.955118 0.430479 0.415028 0.443559 0.447031 0.437251 -0.988696 0.425959 -0.973758 0.435478 0.424785 0.435533 -0.945843 0.441189 -0.943068 0.440379 -0.970189 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9551 0.5695 0.5850 0.5564 0.5530 0.5627 8.9887 0.5740 8.9738 0.5645 0.5752 0.5645 8.9458 0.5588 8.9431 0.5596 8.9702 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 -0.9551 0.4305 0.4150 0.4436 0.4470 0.4373 -0.9887 0.4260 -0.9738 0.4355 0.4248 0.4355 -0.9458 0.4412 -0.9431 0.4404 -0.9702 1.6599 0.8039 0.8049 0.8404 0.8346 0.8491 1.4723 0.8477 1.4812 0.8491 0.8486 0.7944 1.5680 0.7895 1.5713 0.7932 1.4942 1.6599 0.8039 0.8049 0.8404 0.8346 0.8491 1.4723 0.8477 1.4812 0.8491 0.8486 0.7944 1.5680 0.7895 1.5713 0.7932 1.4942 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7964 0.2129 0.2172 0.1837 0.1821 0.7964 0.6119 0.6061 0.6496 0.7172 0.7180 0.1350 0.6574 0.1358 0.7979 0.7889 0.7862 0 2 0 3 0 4 0 5 0 9 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005480869 -457.182794757186 0.58147 -0.19592 0.38556 0.90390 0.00539 0.90929 -0.75874 0.06390 -0.69484 1.20758 3.06943 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7745,-.0159,-.5743;2.7411,-.313,1.7024;1.2853,-.0512,-1.389;-.4937,.8884,-.9958;-.0759,-1.3543,-.461;1.2057,1.3608,.2842;-2.8771,-.4728,.141;-2.4611,.2814,-.3128;2.5655,-1.0644,1.1309;1.8946,-.7145,.4936;-2.1946,-1.1624,.0588;.7606,2.1248,1.5399;-.6578,-2.171,-.3592;-.9008,-2.4064,-1.2589;-1.2989,1.4505,-1.2056;-1.2102,2.2053,-.6163;1.4167,2.1554,.8389; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.3061685822 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 2.890e-02 Time for diagonalization 0.004 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 0.016 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7745,-.0159,-.5743;2.7411,-.313,1.7024;1.2853,-.0512,-1.389;-.4937,.8884,-.9958;-.0759,-1.3543,-.461;1.2057,1.3608,.2842;-2.8771,-.4728,.141;-2.4611,.2814,-.3128;2.5655,-1.0644,1.1309;1.8946,-.7145,.4936;-2.1946,-1.1624,.0588;.7606,2.1248,1.5399;-.6578,-2.171,-.3592;-.9008,-2.4064,-1.2589;-1.2989,1.4505,-1.2056;-1.2102,2.2053,-.6163;1.4167,2.1554,.8389; 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 1265 GEPOL Volume 694.6250 GEPOL Surface-area 585.7842 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22113178 278.30616858 -735.52730036 -1195.66924653 460.14194617 -0.13415166 -911.70563009 454.48449832 2.00602140 29.999981402373 29.999981402373 59.999962804746 -30.032988289283 -2.679178244560 -32.712166533844 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4937 -529.4400 -529.2642 -529.2018 -529.1101 -528.5415 -29.6298 -29.3472 -29.3044 -29.1615 -28.9883 -27.3280 -15.3812 -15.3508 -15.1711 -14.9972 -14.8515 -12.7250 -12.0967 -11.9912 -11.7844 -11.4755 -11.1836 -9.5062 -9.4212 -9.3912 -9.3415 -9.2798 -8.3996 -8.3841 3.4113 4.7229 5.0150 5.7973 6.0405 6.9996 8.5477 9.0385 9.7615 10.3492 10.5832 22.6591 23.2254 23.7319 23.9190 24.4277 25.1953 26.0112 26.2078 26.2621 26.6181 26.9670 27.1387 27.3392 27.8036 28.0967 28.4281 29.7660 30.1119 31.0345 31.7539 32.6581 33.1565 33.8601 34.2932 34.6032 35.5431 36.9556 38.0050 40.1590 46.7401 48.2526 48.5614 48.7691 48.9820 49.1347 49.2844 49.3736 49.4071 49.5900 49.6812 49.7720 49.8989 50.0704 50.2794 50.4189 50.4453 50.6449 51.4812 51.6100 53.1075 54.2456 54.8848 55.0940 58.3280 69.0887 69.3205 69.8169 69.9240 70.7034 71.7067 74.9353 75.3857 76.6953 77.6536 77.7277 686.3541 692.3046 693.0368 694.4451 695.1085 698.1037 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.955120 0.430488 0.415020 0.443550 0.447048 0.437224 -0.988736 0.425968 -0.973804 0.435503 0.424805 0.435552 -0.945800 0.441151 -0.943039 0.440367 -0.970179 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9551 0.5695 0.5850 0.5565 0.5530 0.5628 8.9887 0.5740 8.9738 0.5645 0.5752 0.5644 8.9458 0.5588 8.9430 0.5596 8.9702 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 -0.9551 0.4305 0.4150 0.4435 0.4470 0.4372 -0.9887 0.4260 -0.9738 0.4355 0.4248 0.4356 -0.9458 0.4412 -0.9430 0.4404 -0.9702 1.6599 0.8039 0.8049 0.8404 0.8345 0.8491 1.4722 0.8477 1.4812 0.8491 0.8486 0.7944 1.5681 0.7895 1.5714 0.7932 1.4942 1.6599 0.8039 0.8049 0.8404 0.8345 0.8491 1.4722 0.8477 1.4812 0.8491 0.8486 0.7944 1.5681 0.7895 1.5714 0.7932 1.4942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7965 0.2129 0.2172 0.1837 0.1821 0.7964 0.6120 0.6061 0.6497 0.7172 0.7180 0.1350 0.6573 0.1358 0.7979 0.7889 0.7863 0 2 0 3 0 4 0 5 0 9 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005480869 -457.182794996385 0.58147 -0.19585 0.38563 0.90390 0.00550 0.90939 -0.75874 0.06398 -0.69476 1.20764 3.06958