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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4897,-1.547,-.0027;-.2514,-.9464,-.3454;.2728,-2.4281,-.3101;1.2177,1.0762,-1.907;-.8235,.7513,-1.2955;1.7734,-.7119,-.865;-1.9515,.8776,1.7069;-1.3066,.2696,2.1241;-.0735,-.8911,2.5839;.7058,-.4765,2.957;-2.8142,.6173,2.032;.1819,-1.2126,1.695;-1.3444,.0698,-.8261;-1.6432,.4867,.0064;.4568,1.6535,-2.1242;.391,1.6618,-3.0798;2.3785,-.1196,-1.3565;2.9992,.2283,-.7146; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.5679382846 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 2.919e-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 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4897,-1.547,-.0027;-.2514,-.9464,-.3454;.2728,-2.4281,-.3101;1.2177,1.0762,-1.907;-.8235,.7513,-1.2955;1.7734,-.7119,-.865;-1.9515,.8776,1.7069;-1.3066,.2696,2.1241;-.0735,-.8911,2.5839;.7058,-.4765,2.957;-2.8142,.6173,2.032;.1819,-1.2126,1.695;-1.3444,.0698,-.8261;-1.6432,.4867,.0064;.4568,1.6535,-2.1242;.391,1.6618,-3.0798;2.3785,-.1196,-1.3565;2.9992,.2283,-.7146; 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 1301 GEPOL Volume 699.8577 GEPOL Surface-area 573.3379 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71738444 291.56793828 -749.28532272 -1211.81118036 462.52585764 -0.04980871 -912.65285590 454.93547146 2.00611496 29.999992801473 29.999992801473 59.999985602947 -30.081157910767 -2.681830693189 -32.762988603955 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.1997 -530.0181 -530.0093 -529.9611 -529.9501 -529.8014 -30.5193 -30.1707 -29.9782 -29.9054 -29.7507 -29.3693 -16.2824 -16.1869 -15.9101 -15.9041 -15.7063 -15.6800 -13.3711 -12.6188 -12.4145 -12.0718 -11.8232 -11.2632 -10.0659 -10.0150 -9.9800 -9.9729 -9.8465 -9.7878 3.3793 4.3121 4.7470 5.2660 5.3048 6.8120 8.2272 8.2594 9.0529 9.3767 9.8246 10.1386 22.7840 23.2352 23.4402 23.8215 24.0694 24.5388 25.1599 25.2996 25.7453 25.9555 26.4799 26.8735 27.0865 27.5127 28.1653 28.6009 29.2314 31.1476 31.4990 31.6411 31.9940 32.4005 33.1903 33.3909 33.6246 33.8325 34.9930 35.0161 38.0827 38.5695 45.7999 47.9226 48.1236 48.3933 48.5172 48.5298 48.5957 48.6485 48.6724 48.7232 48.8005 48.8114 49.1615 49.2235 49.3131 49.3683 49.5768 50.6120 52.0651 53.1948 53.8063 53.9418 54.1940 55.1279 68.2854 68.8374 69.1691 69.5514 70.4914 71.2533 74.0063 74.4748 74.8851 75.0257 75.2063 77.1280 686.1298 690.3184 693.7192 694.2961 694.4821 697.3297 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.909248 0.472863 0.466046 0.457486 0.456586 0.462515 -0.918500 0.457428 -0.916413 0.459692 0.458066 0.462650 -0.948916 0.456873 -0.918585 0.458190 -0.916505 0.459771 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9092 0.5271 0.5340 0.5425 0.5434 0.5375 8.9185 0.5426 8.9164 0.5403 0.5419 0.5373 8.9489 0.5431 8.9186 0.5418 8.9165 0.5402 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 -0.9092 0.4729 0.4660 0.4575 0.4566 0.4625 -0.9185 0.4574 -0.9164 0.4597 0.4581 0.4627 -0.9489 0.4569 -0.9186 0.4582 -0.9165 0.4598 1.6790 0.7999 0.7676 0.8174 0.8180 0.8105 1.6160 0.8175 1.6221 0.7735 0.7749 0.8104 1.5992 0.8177 1.6159 0.7748 1.6219 0.7735 1.6790 0.7999 0.7676 0.8174 0.8180 0.8105 1.6160 0.8175 1.6221 0.7735 0.7749 0.8104 1.5992 0.8177 1.6159 0.7748 1.6219 0.7735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5822 0.7654 0.1436 0.1434 0.2115 0.6634 0.1529 0.6691 0.1491 0.6653 0.6634 0.7755 0.1491 0.1530 0.7742 0.6653 0.6689 0.7754 0.7741 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005604203 -457.674228992501 0.65869 0.09678 0.75547 -0.64138 -0.09594 -0.73731 0.27850 0.04101 0.31950 1.10293 2.80342 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4797,-1.5362,-.0056;-.2707,-.9614,-.3609;.2852,-2.431,-.3027;1.2151,1.0793,-1.8917;-.8085,.7376,-1.2954;1.7801,-.7127,-.8658;-1.9395,.9075,1.7233;-1.2971,.2755,2.1147;-.0798,-.9099,2.5963;.6916,-.4614,2.9546;-2.8066,.6033,2.0104;.1852,-1.2155,1.7033;-1.3704,.0725,-.8408;-1.6336,.4742,.0159;.4735,1.6853,-2.1102;.3803,1.6423,-3.0674;2.3873,-.1349,-1.3745;2.9867,.2443,-.7251; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 290.3850200566 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 2.993e-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 0.008 sec Total time needed 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4797,-1.5362,-.0056;-.2707,-.9614,-.3609;.2852,-2.431,-.3027;1.2151,1.0793,-1.8917;-.8085,.7376,-1.2954;1.7801,-.7127,-.8658;-1.9395,.9075,1.7233;-1.2971,.2755,2.1147;-.0798,-.9099,2.5963;.6916,-.4614,2.9546;-2.8066,.6033,2.0104;.1852,-1.2155,1.7033;-1.3704,.0725,-.8408;-1.6336,.4742,.0159;.4735,1.6853,-2.1102;.3803,1.6423,-3.0674;2.3873,-.1349,-1.3745;2.9867,.2443,-.7251; 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 1307 GEPOL Volume 702.8071 GEPOL Surface-area 577.1580 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71833833 290.38502006 -748.10335839 -1209.33685772 461.23349933 -0.05180855 -912.58071695 454.86237861 2.00627873 29.999977779645 29.999977779645 59.999955559291 -30.069906453287 -2.680245624850 -32.750152078137 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2302 -530.0400 -530.0390 -529.9892 -529.9889 -529.8642 -30.4956 -30.1514 -29.9570 -29.8905 -29.7371 -29.3577 -16.2041 -16.0911 -15.8465 -15.8257 -15.6643 -15.6594 -13.3120 -12.6402 -12.4226 -12.0934 -11.8941 -11.3645 -10.0832 -9.9938 -9.9757 -9.9725 -9.8575 -9.7967 3.3223 4.2612 4.6968 5.2231 5.2709 6.7240 8.1505 8.1650 8.9718 9.3082 9.7108 10.0169 22.7669 23.1947 23.4850 23.8478 24.1134 24.5524 25.1698 25.2830 25.7731 25.9498 26.5090 26.9624 27.1058 27.5996 28.1863 28.6669 29.1607 31.0620 31.3555 31.4424 31.8459 32.2411 33.1466 33.3584 33.5859 33.8525 34.8598 35.0259 38.1525 38.8953 45.7333 47.9345 48.1312 48.2963 48.4695 48.5203 48.5605 48.6580 48.6816 48.7502 48.7952 48.8198 49.1790 49.2413 49.3034 49.3958 49.5481 50.4772 51.8608 53.2147 53.7776 53.9230 54.1958 55.2926 68.1258 68.6362 68.9192 69.2945 70.3263 70.9010 74.0599 74.3493 74.5544 74.6177 74.9254 76.6174 686.0325 690.2717 693.6761 694.2951 694.4488 697.1803 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.906926 0.471751 0.466659 0.456238 0.454157 0.462039 -0.916627 0.456123 -0.914905 0.459317 0.457873 0.462264 -0.948048 0.454574 -0.916844 0.457863 -0.914860 0.459353 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9069 0.5282 0.5333 0.5438 0.5458 0.5380 8.9166 0.5439 8.9149 0.5407 0.5421 0.5377 8.9480 0.5454 8.9168 0.5421 8.9149 0.5406 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 -0.9069 0.4718 0.4667 0.4562 0.4542 0.4620 -0.9166 0.4561 -0.9149 0.4593 0.4579 0.4623 -0.9480 0.4546 -0.9168 0.4579 -0.9149 0.4594 1.6814 0.8013 0.7671 0.8185 0.8203 0.8105 1.6189 0.8186 1.6248 0.7736 0.7749 0.8103 1.5987 0.8199 1.6186 0.7749 1.6248 0.7736 1.6814 0.8013 0.7671 0.8185 0.8203 0.8105 1.6189 0.8186 1.6248 0.7736 0.7749 0.8103 1.5987 0.8199 1.6186 0.7749 1.6248 0.7736 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5876 0.7649 0.1423 0.1421 0.2084 0.6643 0.1534 0.6705 0.1498 0.6670 0.6644 0.7761 0.1500 0.1533 0.7748 0.6670 0.6700 0.7762 0.7748 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005595267 -457.675457983230 0.67102 0.10396 0.77498 -0.74416 -0.10308 -0.84724 0.26041 0.04521 0.30563 1.18820 3.02017 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4778,-1.5273,-.0042;-.2841,-.9815,-.3661;.3084,-2.434,-.2896;1.2232,1.0888,-1.872;-.8059,.7343,-1.2953;1.784,-.7165,-.8818;-1.9153,.9362,1.7326;-1.2771,.2929,2.1148;-.0916,-.9342,2.6138;.6712,-.4404,2.9417;-2.7846,.5805,1.9706;.1746,-1.2246,1.7149;-1.3973,.0805,-.8577;-1.6377,.4683,.014;.4934,1.7139,-2.0823;.361,1.6116,-3.0367;2.3976,-.1535,-1.4014;2.9609,.2636,-.7365; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.3501509249 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 3.134e-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 0.010 sec Total time needed 0.014 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4778,-1.5273,-.0042;-.2841,-.9815,-.3661;.3084,-2.434,-.2896;1.2232,1.0888,-1.872;-.8059,.7343,-1.2953;1.784,-.7165,-.8818;-1.9153,.9362,1.7326;-1.2771,.2929,2.1148;-.0916,-.9342,2.6138;.6712,-.4404,2.9417;-2.7846,.5805,1.9706;.1746,-1.2246,1.7149;-1.3973,.0805,-.8577;-1.6377,.4683,.014;.4934,1.7139,-2.0823;.361,1.6116,-3.0367;2.3976,-.1535,-1.4014;2.9609,.2636,-.7365; 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 1314 GEPOL Volume 706.7096 GEPOL Surface-area 581.6235 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71853749 289.35015092 -747.06868841 -1207.14427447 460.07558606 -0.05404173 -912.52009137 454.80155388 2.00641375 29.999976252742 29.999976252742 59.999952505483 -30.059869905162 -2.678673910825 -32.738543815987 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2842 -530.0734 -530.0730 -530.0294 -530.0241 -529.8630 -30.4848 -30.1413 -29.9570 -29.8726 -29.7249 -29.3551 -16.1457 -15.9584 -15.7563 -15.7203 -15.6397 -15.6247 -13.2607 -12.6696 -12.4520 -12.1190 -11.9953 -11.4722 -10.1152 -9.9860 -9.9758 -9.9630 -9.8628 -9.7904 3.2641 4.2061 4.6470 5.1790 5.2348 6.6495 8.0407 8.0952 8.8759 9.2239 9.6254 9.8371 22.6751 23.1056 23.4956 23.8834 24.0736 24.5582 25.1732 25.3354 25.7954 25.9654 26.5514 27.0441 27.1586 27.7308 28.2121 28.7896 29.1286 30.9552 31.2081 31.2667 31.7617 32.0369 33.0563 33.3188 33.5198 33.8890 34.7238 35.1217 38.3445 39.2834 45.6702 47.9285 48.0980 48.2162 48.4005 48.5000 48.5058 48.6634 48.7338 48.7894 48.7962 48.8284 49.2066 49.2716 49.3146 49.4382 49.5564 50.3138 51.4847 53.2533 53.7181 53.8666 54.2056 55.3832 67.9791 68.4114 68.5414 68.9324 70.0749 70.5297 73.9495 74.1388 74.3056 74.3348 74.7548 75.8634 685.9474 690.2090 693.5280 694.2482 694.4260 696.9454 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.903442 0.470213 0.467841 0.454678 0.451356 0.461421 -0.914174 0.454384 -0.912967 0.458793 0.457268 0.461608 -0.947188 0.452041 -0.914821 0.457023 -0.912858 0.458823 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9034 0.5298 0.5322 0.5453 0.5486 0.5386 8.9142 0.5456 8.9130 0.5412 0.5427 0.5384 8.9472 0.5480 8.9148 0.5430 8.9129 0.5412 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 -0.9034 0.4702 0.4678 0.4547 0.4514 0.4614 -0.9142 0.4544 -0.9130 0.4588 0.4573 0.4616 -0.9472 0.4520 -0.9148 0.4570 -0.9129 0.4588 1.6858 0.8036 0.7660 0.8199 0.8228 0.8107 1.6221 0.8203 1.6280 0.7737 0.7751 0.8104 1.5975 0.8222 1.6212 0.7753 1.6282 0.7737 1.6858 0.8036 0.7660 0.8199 0.8228 0.8107 1.6221 0.8203 1.6280 0.7737 0.7751 0.8104 1.5975 0.8222 1.6212 0.7753 1.6282 0.7737 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5969 0.7640 0.1407 0.1401 0.2019 0.6659 0.1538 0.6737 0.1493 0.6692 0.6667 0.7771 0.1497 0.1532 0.7756 0.6696 0.6727 0.7774 0.7756 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005591320 -457.675896517468 0.63650 0.11791 0.75441 -0.82250 -0.11915 -0.94165 0.22999 0.05306 0.28305 1.23934 3.15015 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.482,-1.5282,0;-.2767,-.9878,-.3687;.3179,-2.4355,-.2835;1.2245,1.0943,-1.8658;-.8169,.7283,-1.3009;1.7858,-.7188,-.8903;-1.908,.9378,1.7242;-1.2727,.2979,2.1142;-.0965,-.936,2.6193;.6654,-.4411,2.9414;-2.7728,.5929,1.9692;.1692,-1.2296,1.7217;-1.4066,.0764,-.8637;-1.6429,.4645,.007;.4887,1.7113,-2.0729;.3646,1.6217,-3.0231;2.3973,-.1526,-1.4077;2.9564,.2631,-.7417; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.4140236115 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 3.179e-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 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.482,-1.5282,0;-.2767,-.9878,-.3687;.3179,-2.4355,-.2835;1.2245,1.0943,-1.8658;-.8169,.7283,-1.3009;1.7858,-.7188,-.8903;-1.908,.9378,1.7242;-1.2727,.2979,2.1142;-.0965,-.936,2.6193;.6654,-.4411,2.9414;-2.7728,.5929,1.9692;.1692,-1.2296,1.7217;-1.4066,.0764,-.8637;-1.6429,.4645,.007;.4887,1.7113,-2.0729;.3646,1.6217,-3.0231;2.3973,-.1526,-1.4077;2.9564,.2631,-.7417; 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 1313 GEPOL Volume 706.1898 GEPOL Surface-area 581.2267 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71864350 289.41402361 -747.13266711 -1207.23651972 460.10385261 -0.05395075 -912.55657425 454.83793076 2.00633349 29.999976652929 29.999976652929 59.999953305858 -30.065324128457 -2.678964953610 -32.744289082066 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2941 -530.0676 -530.0671 -529.9935 -529.9814 -529.8314 -30.5019 -30.1683 -29.9916 -29.8854 -29.7541 -29.3769 -16.1587 -15.9680 -15.7713 -15.7528 -15.6553 -15.6468 -13.2610 -12.6785 -12.4714 -12.1159 -12.0041 -11.4772 -10.1286 -9.9912 -9.9806 -9.9626 -9.8618 -9.7833 3.2778 4.2376 4.6816 5.1959 5.2778 6.6921 8.0682 8.0975 8.8866 9.2203 9.6659 9.8009 22.6701 23.1150 23.4919 23.9160 24.0750 24.5616 25.1945 25.3716 25.8013 26.0039 26.5560 27.0809 27.1938 27.7811 28.2104 28.8369 29.1406 30.9397 31.2202 31.3121 31.8030 32.0321 33.0929 33.3375 33.5166 33.9137 34.7182 35.1720 38.3853 39.3360 45.6882 47.9291 48.0790 48.2008 48.3862 48.4828 48.4948 48.6517 48.7172 48.7749 48.7800 48.8155 49.2023 49.2662 49.3021 49.4313 49.5526 50.3040 51.4682 53.2992 53.7300 53.8611 54.2169 55.3900 68.0267 68.5613 68.6368 68.9751 70.0617 70.6416 73.9930 74.1591 74.3952 74.4898 74.8503 75.6796 685.9856 690.2265 693.5036 694.2368 694.4459 696.9053 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.902259 0.469514 0.468182 0.454548 0.451073 0.461237 -0.913894 0.454199 -0.912456 0.458785 0.457132 0.461489 -0.947897 0.451724 -0.914759 0.456807 -0.912284 0.458857 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9023 0.5305 0.5318 0.5455 0.5489 0.5388 8.9139 0.5458 8.9125 0.5412 0.5429 0.5385 8.9479 0.5483 8.9148 0.5432 8.9123 0.5411 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 -0.9023 0.4695 0.4682 0.4545 0.4511 0.4612 -0.9139 0.4542 -0.9125 0.4588 0.4571 0.4615 -0.9479 0.4517 -0.9148 0.4568 -0.9123 0.4589 1.6871 0.8049 0.7657 0.8202 0.8232 0.8108 1.6224 0.8206 1.6288 0.7736 0.7750 0.8105 1.5962 0.8226 1.6211 0.7753 1.6290 0.7736 1.6871 0.8049 0.7657 0.8202 0.8232 0.8108 1.6224 0.8206 1.6288 0.7736 0.7750 0.8105 1.5962 0.8226 1.6211 0.7753 1.6290 0.7736 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6008 0.7639 0.1398 0.1391 0.1993 0.6665 0.1537 0.6749 0.1486 0.6703 0.6673 0.7772 0.1493 0.1530 0.7757 0.6708 0.6737 0.7775 0.7756 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005588626 -457.676120436211 0.65586 0.12591 0.78177 -0.80523 -0.12622 -0.93145 0.23422 0.05763 0.29184 1.25058 3.17871 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.489,-1.5327,.0039;-.2696,-.9982,-.3612;.3284,-2.439,-.2777;1.224,1.0974,-1.8598;-.8229,.7284,-1.3004;1.7885,-.7218,-.9027;-1.8959,.9478,1.7188;-1.2661,.3049,2.111;-.1026,-.9389,2.6258;.6573,-.4427,2.9424;-2.7612,.5971,1.9489;.1621,-1.2368,1.7304;-1.4159,.0776,-.8712;-1.6475,.4635,-.0008;.4904,1.7194,-2.0587;.3511,1.6201,-3.0052;2.3981,-.1514,-1.4161;2.9512,.2639,-.7485; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.2386153283 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 3.252e-02 Time for diagonalization 0.005 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 0.017 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.489,-1.5327,.0039;-.2696,-.9982,-.3612;.3284,-2.439,-.2777;1.224,1.0974,-1.8598;-.8229,.7284,-1.3004;1.7885,-.7218,-.9027;-1.8959,.9478,1.7188;-1.2661,.3049,2.111;-.1026,-.9389,2.6258;.6573,-.4427,2.9424;-2.7612,.5971,1.9489;.1621,-1.2368,1.7304;-1.4159,.0776,-.8712;-1.6475,.4635,-.0008;.4904,1.7194,-2.0587;.3511,1.6201,-3.0052;2.3981,-.1514,-1.4161;2.9512,.2639,-.7485; 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 1314 GEPOL Volume 706.7506 GEPOL Surface-area 582.0969 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71856742 289.23861533 -746.95718274 -1206.83681629 459.87963355 -0.05445380 -912.58815272 454.86958530 2.00626329 29.999977848498 29.999977848498 59.999955696997 -30.069096020470 -2.678890735333 -32.747986755803 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3098 -530.0676 -530.0671 -530.0018 -529.9905 -529.8045 -30.5252 -30.1917 -30.0219 -29.9040 -29.7739 -29.4012 -16.1874 -15.9655 -15.7655 -15.7517 -15.6778 -15.6545 -13.2517 -12.6936 -12.4866 -12.1275 -12.0253 -11.5095 -10.1533 -9.9970 -9.9893 -9.9662 -9.8659 -9.7793 3.2773 4.2465 4.6887 5.2150 5.2972 6.7038 8.0656 8.0922 8.8841 9.2012 9.6870 9.7306 22.6526 23.1088 23.5181 23.9406 24.0676 24.5557 25.2247 25.4318 25.8019 26.0314 26.5720 27.1151 27.2155 27.8102 28.2216 28.8647 29.1764 30.9041 31.2282 31.3090 31.8032 32.0055 33.0596 33.3721 33.5351 33.9514 34.6420 35.2223 38.4497 39.4664 45.6808 47.9162 48.0518 48.1780 48.3563 48.4571 48.4792 48.6569 48.7226 48.7490 48.7678 48.8111 49.1915 49.2613 49.2986 49.4313 49.5570 50.2711 51.3727 53.3577 53.7679 53.8288 54.2185 55.4228 68.0288 68.5783 68.6539 68.9726 70.0162 70.6610 74.0307 74.1716 74.4117 74.5310 74.9049 75.3786 685.9907 690.2166 693.4592 694.1962 694.4498 696.8129 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.900374 0.468462 0.468777 0.454478 0.449973 0.461156 -0.913966 0.454007 -0.911688 0.458970 0.457162 0.461351 -0.948287 0.450828 -0.915216 0.456742 -0.911460 0.459086 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9004 0.5315 0.5312 0.5455 0.5500 0.5388 8.9140 0.5460 8.9117 0.5410 0.5428 0.5386 8.9483 0.5492 8.9152 0.5433 8.9115 0.5409 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 -0.9004 0.4685 0.4688 0.4545 0.4500 0.4612 -0.9140 0.4540 -0.9117 0.4590 0.4572 0.4614 -0.9483 0.4508 -0.9152 0.4567 -0.9115 0.4591 1.6892 0.8067 0.7651 0.8203 0.8243 0.8108 1.6223 0.8208 1.6299 0.7734 0.7748 0.8104 1.5946 0.8235 1.6204 0.7752 1.6303 0.7733 1.6892 0.8067 0.7651 0.8203 0.8243 0.8108 1.6223 0.8208 1.6299 0.7734 0.7748 0.8104 1.5946 0.8235 1.6204 0.7752 1.6303 0.7733 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6072 0.7636 0.1384 0.1374 0.1947 0.6667 0.1537 0.6770 0.1478 0.6719 0.6681 0.7772 0.1486 0.1527 0.7755 0.6725 0.6755 0.7776 0.7754 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005585017 -457.676221863862 0.64023 0.14111 0.78134 -0.83814 -0.13972 -0.97787 0.22581 0.06608 0.29189 1.28527 3.26689 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4909,-1.5375,.0058;-.2646,-1.0046,-.3635;.3325,-2.4441,-.2754;1.2245,1.0987,-1.8578;-.8256,.7282,-1.3004;1.7898,-.723,-.9063;-1.8901,.9522,1.7183;-1.2641,.3058,2.1107;-.105,-.9418,2.6297;.6528,-.4396,2.9441;-2.758,.6009,1.9387;.1592,-1.2408,1.735;-1.4221,.0792,-.8741;-1.645,.4657,-.0017;.4909,1.7215,-2.0534;.3446,1.6222,-2.9983;2.3988,-.1525,-1.4199;2.9489,.2684,-.7524; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.0329671549 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 3.300e-02 Time for diagonalization 0.003 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 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4909,-1.5375,.0058;-.2646,-1.0046,-.3635;.3325,-2.4441,-.2754;1.2245,1.0987,-1.8578;-.8256,.7282,-1.3004;1.7898,-.723,-.9063;-1.8901,.9522,1.7183;-1.2641,.3058,2.1107;-.105,-.9418,2.6297;.6528,-.4396,2.9441;-2.758,.6009,1.9387;.1592,-1.2408,1.735;-1.4221,.0792,-.8741;-1.645,.4657,-.0017;.4909,1.7215,-2.0534;.3446,1.6222,-2.9983;2.3988,-.1525,-1.4199;2.9489,.2684,-.7524; 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 1313 GEPOL Volume 707.1989 GEPOL Surface-area 582.6975 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71850269 289.03296715 -746.75146984 -1206.42249574 459.67102589 -0.05477832 -912.59639041 454.87788772 2.00624479 29.999978841952 29.999978841952 59.999957683905 -30.069487858400 -2.678686686021 -32.748174544421 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3468 -530.0852 -530.0824 -530.0098 -529.9922 -529.7981 -30.5328 -30.1955 -30.0342 -29.9048 -29.7770 -29.4069 -16.2001 -15.9607 -15.7621 -15.7565 -15.6890 -15.6481 -13.2439 -12.6914 -12.4948 -12.1298 -12.0309 -11.5259 -10.1716 -10.0014 -9.9948 -9.9674 -9.8673 -9.7778 3.2677 4.2404 4.6846 5.2069 5.2934 6.6999 8.0537 8.0782 8.8748 9.1854 9.6746 9.6888 22.6600 23.1060 23.5337 23.9520 24.0780 24.5433 25.2350 25.4595 25.7996 26.0383 26.5756 27.1075 27.1986 27.8146 28.2157 28.8554 29.1821 30.8753 31.2182 31.3003 31.7838 31.9684 33.0298 33.3756 33.5335 33.9624 34.5765 35.2339 38.4747 39.5293 45.6620 47.9065 48.0439 48.1749 48.3491 48.4479 48.4726 48.6682 48.7212 48.7351 48.7608 48.8125 49.1839 49.2656 49.2989 49.4352 49.5598 50.2538 51.3375 53.3755 53.7779 53.8272 54.2165 55.4433 67.9855 68.5577 68.6366 68.9163 69.9504 70.6745 74.0190 74.1379 74.3962 74.5322 74.8953 75.1697 685.9697 690.2003 693.4064 694.1643 694.4355 696.7487 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.900116 0.468051 0.469338 0.454492 0.449445 0.461199 -0.913976 0.453996 -0.911559 0.459247 0.457256 0.461445 -0.948583 0.450244 -0.915357 0.456785 -0.911298 0.459389 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9001 0.5319 0.5307 0.5455 0.5506 0.5388 8.9140 0.5460 8.9116 0.5408 0.5427 0.5386 8.9486 0.5498 8.9154 0.5432 8.9113 0.5406 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 -0.9001 0.4681 0.4693 0.4545 0.4494 0.4612 -0.9140 0.4540 -0.9116 0.4592 0.4573 0.4614 -0.9486 0.4502 -0.9154 0.4568 -0.9113 0.4594 1.6893 0.8074 0.7646 0.8203 0.8247 0.8106 1.6223 0.8209 1.6302 0.7731 0.7747 0.8103 1.5937 0.8240 1.6202 0.7752 1.6306 0.7730 1.6893 0.8074 0.7646 0.8203 0.8247 0.8106 1.6223 0.8209 1.6302 0.7731 0.7747 0.8103 1.5937 0.8240 1.6202 0.7752 1.6306 0.7730 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6101 0.7632 0.1374 0.1364 0.1925 0.6668 0.1536 0.6779 0.1475 0.6726 0.6682 0.7771 0.1486 0.1526 0.7753 0.6733 0.6763 0.7775 0.7751 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005580040 -457.676248083382 0.63935 0.14860 0.78795 -0.83580 -0.14575 -0.98155 0.21624 0.06982 0.28607 1.29079 3.28093 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4938,-1.5453,.0052;-.264,-1.0124,-.3576;.3338,-2.4518,-.2764;1.2224,1.1,-1.8579;-.8236,.7317,-1.2972;1.7918,-.7221,-.9063;-1.8891,.9529,1.7147;-1.2624,.3088,2.1089;-.1069,-.9407,2.6293;.6502,-.4445,2.9531;-2.7582,.6079,1.9371;.1609,-1.2413,1.7367;-1.4222,.0801,-.8768;-1.6482,.4654,-.0052;.4904,1.7246,-2.0538;.3377,1.6252,-2.9987;2.3977,-.149,-1.4196;2.9546,.2688,-.7562; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 288.8813121693 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 3.335e-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 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4938,-1.5453,.0052;-.264,-1.0124,-.3576;.3338,-2.4518,-.2764;1.2224,1.1,-1.8579;-.8236,.7317,-1.2972;1.7918,-.7221,-.9063;-1.8891,.9529,1.7147;-1.2624,.3088,2.1089;-.1069,-.9407,2.6293;.6502,-.4445,2.9531;-2.7582,.6079,1.9371;.1609,-1.2413,1.7367;-1.4222,.0801,-.8768;-1.6482,.4654,-.0052;.4904,1.7246,-2.0538;.3377,1.6252,-2.9987;2.3977,-.149,-1.4196;2.9546,.2688,-.7562; 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 1313 GEPOL Volume 707.5223 GEPOL Surface-area 583.2054 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71843479 288.88131217 -746.59974696 -1206.13473232 459.53498536 -0.05474077 -912.59499631 454.87656151 2.00624757 29.999978437748 29.999978437748 59.999956875496 -30.069518425525 -2.678566518469 -32.748084943995 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3474 -530.0859 -530.0844 -530.0043 -529.9881 -529.7872 -30.5279 -30.1959 -30.0327 -29.9031 -29.7751 -29.4026 -16.2074 -15.9752 -15.7771 -15.7646 -15.7012 -15.6373 -13.2340 -12.6825 -12.4868 -12.1258 -12.0120 -11.5196 -10.1757 -10.0035 -9.9977 -9.9661 -9.8641 -9.7716 3.2662 4.2403 4.6813 5.2058 5.2900 6.6954 8.0530 8.0767 8.8794 9.1796 9.6398 9.6948 22.6922 23.1189 23.5523 23.9538 24.0991 24.5406 25.2412 25.4775 25.8059 26.0389 26.5711 27.0962 27.1711 27.8030 28.2050 28.8251 29.1785 30.8651 31.2248 31.3004 31.7540 31.9643 33.0085 33.3824 33.5358 33.9654 34.5250 35.2191 38.4602 39.5331 45.6493 47.8994 48.0514 48.1877 48.3587 48.4547 48.4793 48.6802 48.7162 48.7260 48.7561 48.8122 49.1797 49.2603 49.2997 49.4378 49.5646 50.2732 51.3684 53.3935 53.8020 53.8432 54.2068 55.4533 67.9680 68.5586 68.6343 68.9245 69.9058 70.6984 74.0168 74.1336 74.4317 74.5387 74.8851 75.0407 685.9623 690.1905 693.3813 694.1431 694.4255 696.7093 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.899316 0.467548 0.469448 0.454693 0.448950 0.461226 -0.914286 0.454225 -0.911441 0.459444 0.457315 0.461439 -0.948994 0.449999 -0.915461 0.456848 -0.911207 0.459570 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8993 0.5325 0.5306 0.5453 0.5511 0.5388 8.9143 0.5458 8.9114 0.5406 0.5427 0.5386 8.9490 0.5500 8.9155 0.5432 8.9112 0.5404 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 -0.8993 0.4675 0.4694 0.4547 0.4489 0.4612 -0.9143 0.4542 -0.9114 0.4594 0.4573 0.4614 -0.9490 0.4500 -0.9155 0.4568 -0.9112 0.4596 1.6900 0.8080 0.7646 0.8202 0.8251 0.8106 1.6218 0.8207 1.6301 0.7730 0.7747 0.8102 1.5928 0.8241 1.6199 0.7752 1.6305 0.7729 1.6900 0.8080 0.7646 0.8202 0.8251 0.8106 1.6218 0.8207 1.6301 0.7730 0.7747 0.8102 1.5928 0.8241 1.6199 0.7752 1.6305 0.7729 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6125 0.7632 0.1369 0.1358 0.1907 0.6665 0.1535 0.6783 0.1477 0.6731 0.6681 0.7769 0.1483 0.1524 0.7750 0.6738 0.6768 0.7774 0.7749 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005571734 -457.676256592777 0.63894 0.15549 0.79442 -0.84016 -0.15054 -0.99070 0.23496 0.07344 0.30840 1.30679 3.32160 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4938,-1.5453,.0052;-.264,-1.0124,-.3576;.3338,-2.4518,-.2764;1.2224,1.1,-1.8579;-.8236,.7317,-1.2972;1.7918,-.7221,-.9063;-1.8891,.9529,1.7147;-1.2624,.3088,2.1089;-.1069,-.9407,2.6293;.6502,-.4445,2.9531;-2.7582,.6079,1.9371;.1609,-1.2413,1.7367;-1.4222,.0801,-.8768;-1.6482,.4654,-.0052;.4904,1.7246,-2.0538;.3377,1.6252,-2.9987;2.3977,-.149,-1.4196;2.9546,.2688,-.7562; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 288.8813121693 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 3.335e-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 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.4938,-1.5453,.0052;-.264,-1.0124,-.3576;.3338,-2.4518,-.2764;1.2224,1.1,-1.8579;-.8236,.7317,-1.2972;1.7918,-.7221,-.9063;-1.8891,.9529,1.7147;-1.2624,.3088,2.1089;-.1069,-.9407,2.6293;.6502,-.4445,2.9531;-2.7582,.6079,1.9371;.1609,-1.2413,1.7367;-1.4222,.0801,-.8768;-1.6482,.4654,-.0052;.4904,1.7246,-2.0538;.3377,1.6252,-2.9987;2.3977,-.149,-1.4196;2.9546,.2688,-.7562; 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 1313 GEPOL Volume 707.5223 GEPOL Surface-area 583.2054 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71842503 288.88131217 -746.59973720 -1206.13426608 459.53452888 -0.05474120 -912.59405347 454.87562844 2.00624961 29.999978438225 29.999978438225 59.999956876450 -30.069496492629 -2.678565782752 -32.748062275381 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3493 -530.0820 -530.0796 -529.9988 -529.9924 -529.7882 -30.5278 -30.1949 -30.0328 -29.9019 -29.7744 -29.4022 -16.2076 -15.9743 -15.7756 -15.7656 -15.7004 -15.6367 -13.2339 -12.6815 -12.4866 -12.1252 -12.0112 -11.5189 -10.1765 -10.0021 -9.9967 -9.9656 -9.8638 -9.7714 3.2663 4.2405 4.6814 5.2063 5.2906 6.6955 8.0536 8.0772 8.8798 9.1801 9.6401 9.6952 22.6923 23.1193 23.5527 23.9538 24.0992 24.5409 25.2417 25.4780 25.8068 26.0391 26.5716 27.0964 27.1713 27.8034 28.2051 28.8256 29.1787 30.8657 31.2248 31.3013 31.7545 31.9651 33.0085 33.3821 33.5368 33.9658 34.5253 35.2195 38.4606 39.5333 45.6497 47.8997 48.0516 48.1884 48.3588 48.4555 48.4792 48.6808 48.7168 48.7267 48.7565 48.8127 49.1803 49.2611 49.3002 49.4384 49.5649 50.2738 51.3688 53.3940 53.8019 53.8434 54.2075 55.4537 67.9688 68.5596 68.6343 68.9253 69.9052 70.6989 74.0176 74.1344 74.4326 74.5384 74.8858 75.0405 685.9633 690.1927 693.3819 694.1439 694.4276 696.7090 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.899325 0.467526 0.469475 0.454709 0.448924 0.461203 -0.914226 0.454178 -0.911380 0.459451 0.457304 0.461409 -0.949014 0.449983 -0.915523 0.456870 -0.911136 0.459572 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8993 0.5325 0.5305 0.5453 0.5511 0.5388 8.9142 0.5458 8.9114 0.5405 0.5427 0.5386 8.9490 0.5500 8.9155 0.5431 8.9111 0.5404 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 -0.8993 0.4675 0.4695 0.4547 0.4489 0.4612 -0.9142 0.4542 -0.9114 0.4595 0.4573 0.4614 -0.9490 0.4500 -0.9155 0.4569 -0.9111 0.4596 1.6900 0.8080 0.7645 0.8202 0.8251 0.8106 1.6218 0.8208 1.6302 0.7730 0.7747 0.8102 1.5927 0.8242 1.6199 0.7752 1.6306 0.7729 1.6900 0.8080 0.7645 0.8202 0.8251 0.8106 1.6218 0.8208 1.6302 0.7730 0.7747 0.8102 1.5927 0.8242 1.6199 0.7752 1.6306 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6126 0.7631 0.1368 0.1358 0.1906 0.6665 0.1535 0.6784 0.1477 0.6731 0.6682 0.7770 0.1483 0.1524 0.7750 0.6739 0.6768 0.7774 0.7749 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005571734 -457.676246832462 0.63894 0.15572 0.79466 -0.84016 -0.15057 -0.99073 0.23496 0.07376 0.30872 1.30703 3.32221