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:-1.3489,-.7401,-1.1179;-2.0269,-1.2562,-1.5652;-1.0084,-1.3146,-.3836;1.0847,1.2848,-.7129;.2957,-1.473,1.2924;1.6026,-.3744,-2.2093;-1.7671,1.4791,.4983;-1.7571,.7168,-.113;1.4097,-.3148,1.8608;1.3,.4512,1.247;-1.7491,1.0735,1.3709;2.2643,-.6909,1.6314;-.3572,-2.1203,.9287;.1812,-2.8316,.5693;1.0023,1.7393,.1497;.0358,1.7874,.2914;.9262,.3056,-2.2447;.109,-.1415,-1.9486; 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 298.9171941203 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 3.234e-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:-1.3489,-.7401,-1.1179;-2.0269,-1.2562,-1.5652;-1.0084,-1.3146,-.3836;1.0847,1.2848,-.7129;.2957,-1.473,1.2924;1.6026,-.3744,-2.2093;-1.7671,1.4791,.4983;-1.7571,.7168,-.113;1.4097,-.3148,1.8608;1.3,.4512,1.247;-1.7491,1.0735,1.3709;2.2643,-.6909,1.6314;-.3572,-2.1203,.9287;.1812,-2.8316,.5693;1.0023,1.7393,.1497;.0358,1.7874,.2914;.9262,.3056,-2.2447;.109,-.1415,-1.9486; 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 1327 GEPOL Volume 705.2548 GEPOL Surface-area 581.4912 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71831834 298.91719412 -756.63551246 -1225.88883386 469.25332140 -0.06324969 -912.59761633 454.87929799 2.00624126 30.000007379489 30.000007379489 60.000014758978 -30.070571977068 -2.679110487069 -32.749682464137 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 -530.2930 -530.0729 -530.0723 -530.0283 -530.0020 -529.7850 -30.5163 -30.1493 -30.0841 -29.9981 -29.6371 -29.4444 -16.2421 -15.9312 -15.8390 -15.8055 -15.7501 -15.5324 -13.0601 -12.8104 -12.4027 -12.1764 -12.0709 -11.6393 -10.1497 -10.0137 -9.9626 -9.9351 -9.9077 -9.6993 2.9891 4.5818 4.7660 4.8961 5.5652 6.6933 7.9947 8.1497 8.6529 9.2775 9.6575 9.8653 21.9418 22.6322 23.2529 23.9066 24.3853 24.8722 25.1568 25.2321 25.9925 26.3215 26.5163 27.3377 27.6493 27.9039 28.3898 28.6050 29.0404 30.6898 31.0420 31.2525 31.7861 32.0399 32.6240 33.3882 33.5295 34.0136 34.3213 37.2485 37.4135 39.0131 47.1497 47.8970 48.1249 48.1826 48.3248 48.4506 48.5751 48.6378 48.6659 48.7304 48.8273 48.9271 48.9676 49.2598 49.2936 49.4709 49.5714 50.8743 51.4373 51.5791 53.5824 54.0964 54.3132 55.6882 67.7746 68.2381 68.7912 69.4610 70.0190 70.3048 73.8350 74.1038 74.2527 75.0104 75.2506 76.1110 687.5123 688.9377 692.4158 694.8008 695.2766 696.4538 -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 -0.901680 0.469294 0.471650 0.446217 0.462565 0.457139 -0.909308 0.458125 -0.918491 0.456853 0.456871 0.458150 -0.916453 0.459469 -0.943554 0.446013 -0.913053 0.460193 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 8.9017 0.5307 0.5283 0.5538 0.5374 0.5429 8.9093 0.5419 8.9185 0.5431 0.5431 0.5418 8.9165 0.5405 8.9436 0.5540 8.9131 0.5398 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 -0.9017 0.4693 0.4717 0.4462 0.4626 0.4571 -0.9093 0.4581 -0.9185 0.4569 0.4569 0.4582 -0.9165 0.4595 -0.9436 0.4460 -0.9131 0.4602 1.6855 0.7653 0.8024 0.8280 0.8135 0.7756 1.6289 0.8135 1.6217 0.8216 0.7761 0.7743 1.6275 0.7732 1.5980 0.8257 1.6240 0.8115 1.6855 0.7653 0.8024 0.8280 0.8135 0.7756 1.6289 0.8135 1.6217 0.8216 0.7761 0.7743 1.6275 0.7732 1.5980 0.8257 1.6240 0.8115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7627 0.6210 0.1290 0.1330 0.1765 0.6857 0.1431 0.1687 0.6450 0.7771 0.6830 0.7764 0.1399 0.6451 0.7749 0.1755 0.7737 0.6883 0.6763 0 1 0 2 0 7 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.006027945 -457.676347127672 0.50083 -0.13241 0.36842 -2.88514 -0.23053 -3.11568 -0.56600 -0.07040 -0.63640 3.20128 8.13700 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:-1.3493,-.7384,-1.1156;-2.0266,-1.2551,-1.5633;-1.0041,-1.3131,-.3843;1.0822,1.2819,-.7134;.293,-1.4739,1.2944;1.6007,-.3825,-2.1912;-1.7702,1.4801,.499;-1.7598,.718,-.1126;1.4105,-.3144,1.8603;1.302,.4487,1.2428;-1.7508,1.0744,1.3715;2.2673,-.6896,1.6351;-.3559,-2.1226,.9272;.1864,-2.829,.5627;1.0026,1.7382,.1483;.0365,1.7866,.2906;.9292,.3036,-2.2492;.1033,-.1327,-1.9574; 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 298.8062878888 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 3.238e-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:-1.3493,-.7384,-1.1156;-2.0266,-1.2551,-1.5633;-1.0041,-1.3131,-.3843;1.0822,1.2819,-.7134;.293,-1.4739,1.2944;1.6007,-.3825,-2.1912;-1.7702,1.4801,.499;-1.7598,.718,-.1126;1.4105,-.3144,1.8603;1.302,.4487,1.2428;-1.7508,1.0744,1.3715;2.2673,-.6896,1.6351;-.3559,-2.1226,.9272;.1864,-2.829,.5627;1.0026,1.7382,.1483;.0365,1.7866,.2906;.9292,.3036,-2.2492;.1033,-.1327,-1.9574; 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 1329 GEPOL Volume 705.4452 GEPOL Surface-area 581.7327 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71837182 298.80628789 -756.52465971 -1225.65498044 469.13032073 -0.06338892 -912.59214111 454.87376929 2.00625361 30.000005877631 30.000005877631 60.000011755263 -30.069521924252 -2.678952401560 -32.748474325813 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 -530.2911 -530.0784 -530.0686 -530.0302 -530.0262 -529.7936 -30.5146 -30.1449 -30.0853 -29.9909 -29.6364 -29.4486 -16.2394 -15.9247 -15.8389 -15.7962 -15.7477 -15.5313 -13.0594 -12.8091 -12.4031 -12.1861 -12.0702 -11.6417 -10.1460 -10.0166 -9.9618 -9.9389 -9.9051 -9.7065 2.9811 4.5792 4.7533 4.8952 5.5598 6.6835 7.9886 8.1455 8.6290 9.2612 9.6583 9.8615 21.9452 22.6215 23.2615 23.9123 24.3689 24.8679 25.1362 25.2363 25.9916 26.3154 26.5071 27.3314 27.6398 27.9058 28.3847 28.6093 29.0562 30.6890 31.0201 31.2282 31.7813 32.0362 32.6091 33.3727 33.5355 34.0355 34.2881 37.2586 37.4177 39.0300 47.1451 47.9044 48.1215 48.1781 48.3253 48.4437 48.5763 48.6364 48.6704 48.7308 48.8266 48.9301 48.9684 49.2599 49.3092 49.4787 49.5712 50.8483 51.4362 51.5439 53.5953 54.0919 54.3139 55.7116 67.7744 68.1958 68.6532 69.4432 69.9944 70.2852 73.8350 74.0325 74.2560 74.9670 75.2652 76.1107 687.5006 688.9294 692.3849 694.7682 695.2814 696.4431 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 -0.901644 0.469242 0.471484 0.446005 0.462599 0.457238 -0.909534 0.458120 -0.918641 0.456812 0.456765 0.458047 -0.916235 0.459557 -0.942992 0.445865 -0.912865 0.460179 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 8.9016 0.5308 0.5285 0.5540 0.5374 0.5428 8.9095 0.5419 8.9186 0.5432 0.5432 0.5420 8.9162 0.5404 8.9430 0.5541 8.9129 0.5398 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 -0.9016 0.4692 0.4715 0.4460 0.4626 0.4572 -0.9095 0.4581 -0.9186 0.4568 0.4568 0.4580 -0.9162 0.4596 -0.9430 0.4459 -0.9129 0.4602 1.6854 0.7653 0.8027 0.8282 0.8135 0.7756 1.6284 0.8135 1.6213 0.8216 0.7762 0.7744 1.6280 0.7731 1.5985 0.8259 1.6245 0.8114 1.6854 0.7653 0.8027 0.8282 0.8135 0.7756 1.6284 0.8135 1.6213 0.8216 0.7762 0.7744 1.6280 0.7731 1.5985 0.8259 1.6245 0.8114 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7627 0.6211 0.1291 0.1325 0.1766 0.6859 0.1432 0.1681 0.6455 0.7769 0.6830 0.7766 0.1395 0.6451 0.7750 0.1754 0.7736 0.6889 0.6767 0 1 0 2 0 7 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.006028270 -457.676436452094 0.49646 -0.13156 0.36490 -2.87944 -0.23055 -3.10998 -0.55351 -0.07036 -0.62387 3.19286 8.11560 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:-1.3519,-.733,-1.1128;-2.0287,-1.2492,-1.5616;-1.0059,-1.3061,-.3814;1.078,1.2781,-.7188;.298,-1.4796,1.2907;1.6003,-.3923,-2.1527;-1.7772,1.4832,.5003;-1.7657,.7204,-.1106;1.4121,-.3139,1.8621;1.3031,.448,1.2434;-1.7552,1.0781,1.3731;2.2734,-.6834,1.6419;-.3493,-2.1268,.9208;.1947,-2.8258,.5436;1.0035,1.733,.1439;.038,1.7849,.2865;.9308,.2948,-2.2586;.0987,-.13,-1.9649; 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 298.6180924924 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 3.242e-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 0.016 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.3519,-.733,-1.1128;-2.0287,-1.2492,-1.5616;-1.0059,-1.3061,-.3814;1.078,1.2781,-.7188;.298,-1.4796,1.2907;1.6003,-.3923,-2.1527;-1.7772,1.4832,.5003;-1.7657,.7204,-.1106;1.4121,-.3139,1.8621;1.3031,.448,1.2434;-1.7552,1.0781,1.3731;2.2734,-.6834,1.6419;-.3493,-2.1268,.9208;.1947,-2.8258,.5436;1.0035,1.733,.1439;.038,1.7849,.2865;.9308,.2948,-2.2586;.0987,-.13,-1.9649; 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 1325 GEPOL Volume 705.9010 GEPOL Surface-area 582.1399 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71832299 298.61809249 -756.33641549 -1225.25236111 468.91594563 -0.06362752 -912.58478879 454.86646580 2.00626966 30.000013342109 30.000013342109 60.000026684218 -30.068287667928 -2.678705201388 -32.746992869316 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 -530.2920 -530.0823 -530.0623 -530.0550 -530.0245 -529.8064 -30.5143 -30.1409 -30.0870 -29.9803 -29.6376 -29.4569 -16.2391 -15.9120 -15.8338 -15.7821 -15.7406 -15.5271 -13.0567 -12.8068 -12.4060 -12.2016 -12.0714 -11.6490 -10.1482 -10.0169 -9.9613 -9.9410 -9.9056 -9.7147 2.9681 4.5813 4.7326 4.8925 5.5514 6.6637 7.9819 8.1415 8.6024 9.2330 9.6534 9.8551 21.9569 22.6025 23.2762 23.9198 24.3546 24.8732 25.0983 25.2464 25.9927 26.3189 26.5001 27.3147 27.6358 27.9197 28.3837 28.6103 29.0688 30.6814 31.0041 31.2023 31.7501 32.0299 32.5956 33.3456 33.5339 34.0692 34.2440 37.2753 37.4099 39.0560 47.1411 47.9005 48.1122 48.1748 48.3231 48.4317 48.5713 48.6254 48.6896 48.7306 48.8307 48.9358 48.9678 49.2497 49.3444 49.4920 49.5684 50.8270 51.4265 51.4577 53.6158 54.1034 54.3098 55.7413 67.7894 68.1468 68.5158 69.3756 69.9742 70.2335 73.8263 73.9684 74.2537 74.8941 75.2711 76.0930 687.4927 688.9111 692.3587 694.7464 695.2616 696.4210 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 -0.901549 0.469324 0.471398 0.445508 0.462468 0.457080 -0.909968 0.458094 -0.918728 0.456854 0.456509 0.457894 -0.915879 0.459650 -0.941828 0.445633 -0.912443 0.459981 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 8.9015 0.5307 0.5286 0.5545 0.5375 0.5429 8.9100 0.5419 8.9187 0.5431 0.5435 0.5421 8.9159 0.5403 8.9418 0.5544 8.9124 0.5400 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 -0.9015 0.4693 0.4714 0.4455 0.4625 0.4571 -0.9100 0.4581 -0.9187 0.4569 0.4565 0.4579 -0.9159 0.4597 -0.9418 0.4456 -0.9124 0.4600 1.6857 0.7652 0.8030 0.8286 0.8137 0.7757 1.6274 0.8135 1.6210 0.8214 0.7764 0.7746 1.6284 0.7731 1.5996 0.8260 1.6253 0.8116 1.6857 0.7652 0.8030 0.8286 0.8137 0.7757 1.6274 0.8135 1.6210 0.8214 0.7764 0.7746 1.6284 0.7731 1.5996 0.8260 1.6253 0.8116 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7626 0.6214 0.1293 0.1322 0.1764 0.6865 0.1432 0.1674 0.6465 0.7770 0.6829 0.7768 0.1384 0.6456 0.7752 0.1749 0.7736 0.6901 0.6773 0 1 0 2 0 7 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.006028484 -457.676465348567 0.49356 -0.13069 0.36286 -2.85602 -0.22932 -3.08534 -0.51799 -0.07060 -0.58859 3.16187 8.03683 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:-1.3538,-.7311,-1.1116;-2.0303,-1.2471,-1.561;-1.0048,-1.3065,-.3833;1.0784,1.278,-.7186;.2996,-1.4813,1.2891;1.5995,-.3942,-2.1526;-1.7792,1.4861,.4994;-1.7674,.7212,-.1089;1.4121,-.3135,1.863;1.3032,.4474,1.2431;-1.7587,1.0842,1.3737;2.2739,-.6824,1.6443;-.3463,-2.1292,.9177;.1991,-2.8259,.5388;1.0031,1.733,.144;.0377,1.7849,.2861;.9308,.2917,-2.2557;.0998,-.1348,-1.9625; 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 298.5968600209 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 3.247e-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:-1.3538,-.7311,-1.1116;-2.0303,-1.2471,-1.561;-1.0048,-1.3065,-.3833;1.0784,1.278,-.7186;.2996,-1.4813,1.2891;1.5995,-.3942,-2.1526;-1.7792,1.4861,.4994;-1.7674,.7212,-.1089;1.4121,-.3135,1.863;1.3032,.4474,1.2431;-1.7587,1.0842,1.3737;2.2739,-.6824,1.6443;-.3463,-2.1292,.9177;.1991,-2.8259,.5388;1.0031,1.733,.144;.0377,1.7849,.2861;.9308,.2917,-2.2557;.0998,-.1348,-1.9625; 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 1324 GEPOL Volume 705.8421 GEPOL Surface-area 582.1065 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71835891 298.59686002 -756.31521894 -1225.20862841 468.89340947 -0.06365009 -912.58798913 454.86963021 2.00626274 30.000012130990 30.000012130990 60.000024261979 -30.068607017566 -2.678717057523 -32.747324075089 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 -530.2992 -530.0879 -530.0534 -530.0452 -530.0174 -529.8137 -30.5166 -30.1417 -30.0891 -29.9858 -29.6409 -29.4605 -16.2418 -15.9135 -15.8357 -15.7844 -15.7416 -15.5308 -13.0565 -12.8070 -12.4062 -12.2004 -12.0728 -11.6510 -10.1504 -10.0196 -9.9588 -9.9429 -9.9055 -9.7170 2.9700 4.5830 4.7384 4.8934 5.5525 6.6662 7.9836 8.1414 8.6048 9.2342 9.6520 9.8472 21.9636 22.6073 23.2761 23.9211 24.3562 24.8742 25.0999 25.2501 26.0020 26.3240 26.5085 27.3113 27.6363 27.9231 28.3843 28.6094 29.0695 30.6797 30.9991 31.2049 31.7475 32.0286 32.5986 33.3487 33.5305 34.0669 34.2427 37.2668 37.4088 39.0543 47.1439 47.8954 48.1114 48.1734 48.3232 48.4284 48.5688 48.6245 48.6867 48.7304 48.8300 48.9329 48.9667 49.2486 49.3389 49.4928 49.5669 50.8335 51.4270 51.4585 53.6121 54.1073 54.3096 55.7349 67.8102 68.1591 68.5584 69.3720 69.9739 70.2382 73.8257 73.9964 74.2354 74.8983 75.2553 76.0663 687.4923 688.9112 692.3685 694.7506 695.2470 696.4136 -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 -0.901498 0.469365 0.471448 0.445599 0.462442 0.456869 -0.910024 0.458109 -0.918701 0.456834 0.456434 0.457825 -0.915852 0.459675 -0.941876 0.445624 -0.912252 0.459980 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 8.9015 0.5306 0.5286 0.5544 0.5376 0.5431 8.9100 0.5419 8.9187 0.5432 0.5436 0.5422 8.9159 0.5403 8.9419 0.5544 8.9123 0.5400 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 -0.9015 0.4694 0.4714 0.4456 0.4624 0.4569 -0.9100 0.4581 -0.9187 0.4568 0.4564 0.4578 -0.9159 0.4597 -0.9419 0.4456 -0.9123 0.4600 1.6858 0.7652 0.8029 0.8285 0.8137 0.7758 1.6272 0.8135 1.6210 0.8214 0.7765 0.7746 1.6285 0.7730 1.5995 0.8260 1.6254 0.8116 1.6858 0.7652 0.8029 0.8285 0.8137 0.7758 1.6272 0.8135 1.6210 0.8214 0.7765 0.7746 1.6285 0.7730 1.5995 0.8260 1.6254 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7626 0.6214 0.1293 0.1323 0.1763 0.6864 0.1431 0.1672 0.6466 0.7772 0.6828 0.7769 0.1383 0.6457 0.7753 0.1748 0.7736 0.6902 0.6773 0 1 0 2 0 7 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.006026550 -457.676524148702 0.49655 -0.13098 0.36558 -2.85528 -0.22965 -3.08493 -0.52060 -0.07167 -0.59227 3.16247 8.03836 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:-1.3596,-.7238,-1.1075;-2.0359,-1.2388,-1.5581;-1.0061,-1.3037,-.3848;1.0752,1.2756,-.7201;.3107,-1.4896,1.279;1.5967,-.4094,-2.1288;-1.7884,1.4978,.4989;-1.7742,.7303,-.1064;1.413,-.3125,1.8656;1.3022,.4472,1.2446;-1.7689,1.1004,1.3751;2.277,-.6766,1.6503;-.3321,-2.1386,.9042;.2162,-2.8277,.5167;1.0008,1.7318,.1418;.036,1.7859,.2851;.9344,.2759,-2.251;.0999,-.1439,-1.9596; 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 298.4249975973 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 3.263e-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 0.007 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:-1.3596,-.7238,-1.1075;-2.0359,-1.2388,-1.5581;-1.0061,-1.3037,-.3848;1.0752,1.2756,-.7201;.3107,-1.4896,1.279;1.5967,-.4094,-2.1288;-1.7884,1.4978,.4989;-1.7742,.7303,-.1064;1.413,-.3125,1.8656;1.3022,.4472,1.2446;-1.7689,1.1004,1.3751;2.277,-.6766,1.6503;-.3321,-2.1386,.9042;.2162,-2.8277,.5167;1.0008,1.7318,.1418;.036,1.7859,.2851;.9344,.2759,-2.251;.0999,-.1439,-1.9596; 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 1322 GEPOL Volume 706.0693 GEPOL Surface-area 582.3912 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71824953 298.42499760 -756.14324713 -1224.84909870 468.70585157 -0.06377895 -912.59166376 454.87341423 2.00625413 30.000016577739 30.000016577739 60.000033155478 -30.069262000321 -2.678624859618 -32.747886859939 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 -530.3031 -530.0858 -530.0562 -530.0250 -530.0190 -529.8143 -30.5170 -30.1438 -30.0902 -29.9922 -29.6465 -29.4666 -16.2409 -15.9130 -15.8331 -15.7860 -15.7475 -15.5357 -13.0561 -12.8001 -12.4098 -12.1984 -12.0765 -11.6558 -10.1535 -10.0191 -9.9585 -9.9432 -9.9091 -9.7204 2.9675 4.5871 4.7431 4.9026 5.5542 6.6650 7.9788 8.1351 8.6014 9.2251 9.6391 9.8224 21.9843 22.6164 23.2876 23.9311 24.3564 24.8880 25.0862 25.2631 26.0182 26.3382 26.5212 27.2969 27.6331 27.9364 28.3799 28.6066 29.0745 30.6610 30.9873 31.2083 31.7199 32.0213 32.5958 33.3442 33.5144 34.0882 34.2266 37.2632 37.3989 39.0643 47.1386 47.8882 48.1034 48.1764 48.3202 48.4196 48.5639 48.6236 48.6877 48.7286 48.8291 48.9322 48.9649 49.2387 49.3467 49.4978 49.5704 50.8425 51.4004 51.4535 53.6187 54.1143 54.3113 55.7400 67.8328 68.1662 68.5948 69.3313 69.9773 70.2251 73.8148 74.0225 74.1867 74.8903 75.2195 75.9820 687.4896 688.8973 692.3623 694.7356 695.2069 696.3852 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 -0.901135 0.469474 0.471351 0.445640 0.462066 0.456685 -0.910303 0.458066 -0.918580 0.456679 0.456416 0.457788 -0.915496 0.459716 -0.941386 0.445315 -0.911967 0.459669 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 8.9011 0.5305 0.5286 0.5544 0.5379 0.5433 8.9103 0.5419 8.9186 0.5433 0.5436 0.5422 8.9155 0.5403 8.9414 0.5547 8.9120 0.5403 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 -0.9011 0.4695 0.4714 0.4456 0.4621 0.4567 -0.9103 0.4581 -0.9186 0.4567 0.4564 0.4578 -0.9155 0.4597 -0.9414 0.4453 -0.9120 0.4597 1.6864 0.7651 0.8030 0.8285 0.8140 0.7759 1.6265 0.8134 1.6210 0.8215 0.7764 0.7746 1.6287 0.7730 1.5998 0.8262 1.6257 0.8120 1.6864 0.7651 0.8030 0.8285 0.8140 0.7759 1.6265 0.8134 1.6210 0.8215 0.7764 0.7746 1.6287 0.7730 1.5998 0.8262 1.6257 0.8120 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7625 0.6222 0.1291 0.1325 0.1756 0.6866 0.1429 0.1666 0.6476 0.7774 0.6831 0.7770 0.1376 0.6464 0.7754 0.1742 0.7736 0.6910 0.6776 0 1 0 2 0 7 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.006021665 -457.676521880379 0.49312 -0.13069 0.36243 -2.83952 -0.23059 -3.07010 -0.50859 -0.07237 -0.58096 3.14554 7.99532 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:-1.3789,-.7033,-1.0937;-2.0547,-1.2156,-1.5482;-1.005,-1.3004,-.3948;1.0681,1.2657,-.7236;.3321,-1.5115,1.2556;1.5921,-.4543,-2.0545;-1.8083,1.5292,.4961;-1.7941,.7469,-.0905;1.4091,-.3108,1.8696;1.2957,.4452,1.2454;-1.7915,1.1547,1.3829;2.2841,-.6583,1.6717;-.2925,-2.1677,.8629;.2744,-2.8251,.4448;.9946,1.7287,.1345;.0311,1.7935,.2769;.9434,.2302,-2.2395;.0972,-.1666,-1.9509; 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 297.9944170338 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 3.315e-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 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:-1.3789,-.7033,-1.0937;-2.0547,-1.2156,-1.5482;-1.005,-1.3004,-.3948;1.0681,1.2657,-.7236;.3321,-1.5115,1.2556;1.5921,-.4543,-2.0545;-1.8083,1.5292,.4961;-1.7941,.7469,-.0905;1.4091,-.3108,1.8696;1.2957,.4452,1.2454;-1.7915,1.1547,1.3829;2.2841,-.6583,1.6717;-.2925,-2.1677,.8629;.2744,-2.8251,.4448;.9946,1.7287,.1345;.0311,1.7935,.2769;.9434,.2302,-2.2395;.0972,-.1666,-1.9509; 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 1321 GEPOL Volume 706.8936 GEPOL Surface-area 583.2189 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71809401 297.99441703 -755.71251104 -1223.96050473 468.24799369 -0.06425204 -912.58002243 454.86192843 2.00627919 30.000023961736 30.000023961736 60.000047923473 -30.067594748024 -2.678155227262 -32.745749975285 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 -530.3152 -530.0950 -530.0373 -530.0331 -530.0146 -529.8324 -30.5115 -30.1387 -30.0878 -29.9867 -29.6492 -29.4776 -16.2307 -15.8997 -15.8158 -15.7733 -15.7503 -15.5563 -13.0485 -12.7825 -12.4133 -12.2007 -12.0741 -11.6685 -10.1584 -10.0228 -9.9530 -9.9484 -9.9108 -9.7311 2.9464 4.5766 4.7151 4.9324 5.5370 6.6470 7.9534 8.1238 8.5650 9.2002 9.6010 9.7530 22.0452 22.6222 23.3022 23.9620 24.3356 24.8983 25.0722 25.2890 26.0364 26.3561 26.5100 27.2352 27.5984 27.9610 28.3601 28.6099 29.0996 30.6168 30.9357 31.1946 31.6383 31.9994 32.5813 33.3064 33.4950 34.1066 34.1714 37.2449 37.3882 39.0778 47.1196 47.8658 48.0857 48.1845 48.3232 48.4039 48.5514 48.6222 48.7057 48.7292 48.8346 48.9274 48.9651 49.2207 49.3784 49.5038 49.5854 50.8609 51.3022 51.4499 53.6361 54.1359 54.3193 55.7394 67.9000 68.0949 68.5075 69.2115 69.9180 70.1689 73.7711 74.0130 74.0472 74.8248 75.1048 75.7692 687.4522 688.8557 692.3376 694.6905 695.0893 696.3131 -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 -0.899964 0.469669 0.470884 0.445451 0.461448 0.456422 -0.910812 0.457927 -0.918395 0.456364 0.456146 0.457643 -0.914705 0.459789 -0.940348 0.444945 -0.911587 0.459122 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 8.9000 0.5303 0.5291 0.5545 0.5386 0.5436 8.9108 0.5421 8.9184 0.5436 0.5439 0.5424 8.9147 0.5402 8.9403 0.5551 8.9116 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 -0.9000 0.4697 0.4709 0.4455 0.4614 0.4564 -0.9108 0.4579 -0.9184 0.4564 0.4561 0.4576 -0.9147 0.4598 -0.9403 0.4449 -0.9116 0.4591 1.6883 0.7648 0.8033 0.8285 0.8145 0.7761 1.6250 0.8134 1.6208 0.8217 0.7766 0.7747 1.6295 0.7730 1.6003 0.8266 1.6260 0.8126 1.6883 0.7648 0.8033 0.8285 0.8145 0.7761 1.6250 0.8134 1.6208 0.8217 0.7766 0.7747 1.6295 0.7730 1.6003 0.8266 1.6260 0.8126 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7624 0.6241 0.1288 0.1328 0.1742 0.6873 0.1423 0.1649 0.6499 0.7775 0.6833 0.7774 0.1362 0.6480 0.7756 0.1729 0.7735 0.6927 0.6783 0 1 0 2 0 7 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.006014009 -457.676581678738 0.49481 -0.13212 0.36269 -2.77852 -0.22950 -3.00802 -0.45359 -0.07384 -0.52743 3.07537 7.81696 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:-1.3893,-.6946,-1.0846;-2.067,-1.2038,-1.5402;-1.0124,-1.2978,-.3941;1.0639,1.258,-.7211;.3497,-1.5246,1.2366;1.5887,-.4875,-2.0109;-1.8173,1.5492,.4913;-1.8022,.7575,-.0825;1.4069,-.3129,1.8693;1.2907,.4445,1.2478;-1.8121,1.1901,1.3849;2.2901,-.6465,1.682;-.2655,-2.1838,.8356;.3108,-2.8208,.3977;.9896,1.7284,.1327;.0265,1.7996,.2734;.9521,.2012,-2.2272;.0934,-.1759,-1.9457; 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 297.8480917711 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 3.327e-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 0.023 sec Total time needed 0.029 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:-1.3893,-.6946,-1.0846;-2.067,-1.2038,-1.5402;-1.0124,-1.2978,-.3941;1.0639,1.258,-.7211;.3497,-1.5246,1.2366;1.5887,-.4875,-2.0109;-1.8173,1.5492,.4913;-1.8022,.7575,-.0825;1.4069,-.3129,1.8693;1.2907,.4445,1.2478;-1.8121,1.1901,1.3849;2.2901,-.6465,1.682;-.2655,-2.1838,.8356;.3108,-2.8208,.3977;.9896,1.7284,.1327;.0265,1.7996,.2734;.9521,.2012,-2.2272;.0934,-.1759,-1.9457; 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 1319 GEPOL Volume 707.2925 GEPOL Surface-area 583.5957 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71804938 297.84809177 -755.56614115 -1223.66777291 468.10163175 -0.06431543 -912.57629471 454.85824532 2.00628724 30.000028291273 30.000028291273 60.000056582547 -30.066884282349 -2.677949341297 -32.744833623645 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 -530.3230 -530.0944 -530.0501 -530.0434 -530.0194 -529.8294 -30.5113 -30.1376 -30.0839 -29.9805 -29.6512 -29.4774 -16.2300 -15.8947 -15.8111 -15.7666 -15.7583 -15.5663 -13.0494 -12.7724 -12.4106 -12.2004 -12.0701 -11.6714 -10.1664 -10.0201 -9.9548 -9.9493 -9.9127 -9.7323 2.9338 4.5556 4.6976 4.9656 5.5188 6.6378 7.9360 8.1285 8.5383 9.1917 9.5832 9.7416 22.0772 22.6248 23.2989 23.9811 24.3112 24.9044 25.0812 25.3004 26.0278 26.3545 26.4720 27.2118 27.5690 27.9713 28.3458 28.6178 29.1097 30.5918 30.9109 31.1885 31.6089 31.9879 32.5797 33.2895 33.4782 34.0709 34.1897 37.2325 37.3825 39.0709 47.0990 47.8538 48.0830 48.1895 48.3256 48.4015 48.5424 48.6246 48.7087 48.7281 48.8326 48.9252 48.9684 49.2098 49.3934 49.5029 49.5916 50.8790 51.2880 51.4590 53.6515 54.1423 54.3282 55.7371 67.8997 68.0690 68.4015 69.1718 69.8977 70.1556 73.7356 73.9484 74.0401 74.8074 75.0846 75.7164 687.4345 688.8346 692.3038 694.6613 695.0469 696.2858 -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 -0.899589 0.469787 0.470804 0.445183 0.461268 0.456426 -0.911303 0.458107 -0.918301 0.456215 0.456310 0.457716 -0.914652 0.459718 -0.939994 0.444906 -0.911533 0.458932 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 8.8996 0.5302 0.5292 0.5548 0.5387 0.5436 8.9113 0.5419 8.9183 0.5438 0.5437 0.5423 8.9147 0.5403 8.9400 0.5551 8.9115 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 -0.8996 0.4698 0.4708 0.4452 0.4613 0.4564 -0.9113 0.4581 -0.9183 0.4562 0.4563 0.4577 -0.9147 0.4597 -0.9400 0.4449 -0.9115 0.4589 1.6889 0.7647 0.8034 0.8287 0.8146 0.7762 1.6242 0.8131 1.6208 0.8219 0.7764 0.7747 1.6292 0.7731 1.6004 0.8267 1.6260 0.8128 1.6889 0.7647 0.8034 0.8287 0.8146 0.7762 1.6242 0.8131 1.6208 0.8219 0.7764 0.7747 1.6292 0.7731 1.6004 0.8267 1.6260 0.8128 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7624 0.6252 0.1285 0.1327 0.1733 0.6877 0.1420 0.1643 0.6506 0.7773 0.6832 0.7774 0.1358 0.6487 0.7756 0.1723 0.7736 0.6931 0.6785 0 1 0 2 0 7 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.006012588 -457.676617029646 0.47198 -0.13385 0.33813 -2.73195 -0.22775 -2.95970 -0.42152 -0.07358 -0.49510 3.01981 7.67576 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:-1.3872,-.7005,-1.0862;-2.0654,-1.211,-1.5395;-1.0134,-1.2994,-.3916;1.0648,1.2587,-.7163;.3491,-1.5193,1.2369;1.5905,-.4811,-2.0275;-1.8106,1.5446,.4902;-1.7965,.758,-.0892;1.4072,-.3151,1.8657;1.2915,.4458,1.2486;-1.8096,1.179,1.3803;2.2884,-.6507,1.6746;-.2711,-2.1757,.8407;.2994,-2.8201,.4112;.9894,1.7309,.1366;.0257,1.7998,.277;.9506,.2083,-2.2243;.0939,-.1717,-1.9422; 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 298.1315434018 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 3.291e-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:-1.3872,-.7005,-1.0862;-2.0654,-1.211,-1.5395;-1.0134,-1.2994,-.3916;1.0648,1.2587,-.7163;.3491,-1.5193,1.2369;1.5905,-.4811,-2.0275;-1.8106,1.5446,.4902;-1.7965,.758,-.0892;1.4072,-.3151,1.8657;1.2915,.4458,1.2486;-1.8096,1.179,1.3803;2.2884,-.6507,1.6746;-.2711,-2.1757,.8407;.2994,-2.8201,.4112;.9894,1.7309,.1366;.0257,1.7998,.277;.9506,.2083,-2.2243;.0939,-.1717,-1.9422; 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 1318 GEPOL Volume 706.5782 GEPOL Surface-area 582.7594 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71814881 298.13154340 -755.84969222 -1224.24114773 468.39145551 -0.06404075 -912.59712537 454.87897656 2.00624160 30.000027045410 30.000027045410 60.000054090819 -30.069573623085 -2.678312629992 -32.747886253077 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 -530.3167 -530.0887 -530.0508 -530.0413 -530.0223 -529.8196 -30.5217 -30.1482 -30.0917 -29.9934 -29.6597 -29.4747 -16.2404 -15.9116 -15.8279 -15.7841 -15.7693 -15.5635 -13.0592 -12.7779 -12.4088 -12.1984 -12.0726 -11.6678 -10.1663 -10.0215 -9.9583 -9.9508 -9.9155 -9.7277 2.9472 4.5672 4.7101 4.9696 5.5313 6.6501 7.9551 8.1485 8.5615 9.2099 9.6036 9.7882 22.0536 22.6318 23.2891 23.9810 24.3172 24.9039 25.0931 25.2909 26.0246 26.3531 26.4680 27.2372 27.5762 27.9618 28.3587 28.6186 29.1048 30.6176 30.9200 31.2093 31.6480 32.0121 32.5884 33.3081 33.4919 34.1049 34.1962 37.2567 37.3881 39.0698 47.1130 47.8647 48.0866 48.1794 48.3226 48.4032 48.5425 48.6277 48.6945 48.7200 48.8236 48.9262 48.9668 49.2133 49.3791 49.4991 49.5838 50.8854 51.3331 51.4614 53.6391 54.1332 54.3264 55.7452 67.9084 68.1348 68.4584 69.2391 69.9607 70.1979 73.7891 73.9879 74.1228 74.8616 75.1545 75.8635 687.4671 688.8620 692.3240 694.6933 695.1091 696.3195 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 -0.900175 0.469695 0.471124 0.445220 0.461658 0.456462 -0.911008 0.458175 -0.918235 0.456331 0.456550 0.457845 -0.915202 0.459578 -0.940554 0.445150 -0.911819 0.459206 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 8.9002 0.5303 0.5289 0.5548 0.5383 0.5435 8.9110 0.5418 8.9182 0.5437 0.5435 0.5422 8.9152 0.5404 8.9406 0.5549 8.9118 0.5408 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 -0.9002 0.4697 0.4711 0.4452 0.4617 0.4565 -0.9110 0.4582 -0.9182 0.4563 0.4565 0.4578 -0.9152 0.4596 -0.9406 0.4451 -0.9118 0.4592 1.6880 0.7648 0.8031 0.8287 0.8143 0.7761 1.6250 0.8131 1.6211 0.8218 0.7762 0.7746 1.6285 0.7731 1.6000 0.8265 1.6255 0.8126 1.6880 0.7648 0.8031 0.8287 0.8143 0.7761 1.6250 0.8131 1.6211 0.8218 0.7762 0.7746 1.6285 0.7731 1.6000 0.8265 1.6255 0.8126 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7625 0.6244 0.1284 0.1327 0.1736 0.6876 0.1420 0.1652 0.6495 0.7772 0.6833 0.7772 0.1366 0.6482 0.7754 0.1727 0.7737 0.6922 0.6781 0 1 0 2 0 7 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.006018827 -457.676636508898 0.46776 -0.13405 0.33371 -2.74414 -0.22796 -2.97211 -0.43545 -0.07124 -0.50669 3.03340 7.71028 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:-1.3872,-.7005,-1.0862;-2.0654,-1.211,-1.5395;-1.0134,-1.2994,-.3916;1.0648,1.2587,-.7163;.3491,-1.5193,1.2369;1.5905,-.4811,-2.0275;-1.8106,1.5446,.4902;-1.7965,.758,-.0892;1.4072,-.3151,1.8657;1.2915,.4458,1.2486;-1.8096,1.179,1.3803;2.2884,-.6507,1.6746;-.2711,-2.1757,.8407;.2994,-2.8201,.4112;.9894,1.7309,.1366;.0257,1.7998,.277;.9506,.2083,-2.2243;.0939,-.1717,-1.9422; 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 298.1315434018 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 3.291e-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 0.024 sec Total time needed 0.029 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:-1.3872,-.7005,-1.0862;-2.0654,-1.211,-1.5395;-1.0134,-1.2994,-.3916;1.0648,1.2587,-.7163;.3491,-1.5193,1.2369;1.5905,-.4811,-2.0275;-1.8106,1.5446,.4902;-1.7965,.758,-.0892;1.4072,-.3151,1.8657;1.2915,.4458,1.2486;-1.8096,1.179,1.3803;2.2884,-.6507,1.6746;-.2711,-2.1757,.8407;.2994,-2.8201,.4112;.9894,1.7309,.1366;.0257,1.7998,.277;.9506,.2083,-2.2243;.0939,-.1717,-1.9422; 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 1318 GEPOL Volume 706.5782 GEPOL Surface-area 582.7594 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71808118 298.13154340 -755.84962458 -1224.23732121 468.38769664 -0.06404271 -912.59265983 454.87457865 2.00625118 30.000027041014 30.000027041014 60.000054082029 -30.069450241509 -2.678308368975 -32.747758610484 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 -530.3131 -530.0771 -530.0410 -530.0336 -530.0185 -529.8231 -30.5189 -30.1456 -30.0898 -29.9897 -29.6561 -29.4744 -16.2384 -15.9088 -15.8251 -15.7820 -15.7672 -15.5643 -13.0566 -12.7770 -12.4060 -12.1971 -12.0704 -11.6656 -10.1641 -10.0178 -9.9557 -9.9480 -9.9132 -9.7277 2.9484 4.5683 4.7113 4.9715 5.5327 6.6511 7.9567 8.1499 8.5630 9.2104 9.6045 9.7900 22.0545 22.6325 23.2903 23.9820 24.3184 24.9061 25.0943 25.2914 26.0264 26.3548 26.4696 27.2390 27.5775 27.9635 28.3592 28.6199 29.1065 30.6187 30.9219 31.2111 31.6507 32.0137 32.5904 33.3106 33.4937 34.1069 34.1983 37.2584 37.3897 39.0707 47.1151 47.8660 48.0893 48.1824 48.3235 48.4053 48.5442 48.6289 48.6968 48.7223 48.8260 48.9262 48.9683 49.2155 49.3809 49.5004 49.5848 50.8876 51.3348 51.4629 53.6411 54.1348 54.3270 55.7472 67.9106 68.1370 68.4610 69.2396 69.9628 70.1988 73.7915 73.9894 74.1250 74.8620 75.1555 75.8658 687.4727 688.8663 692.3318 694.6987 695.1131 696.3218 -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 -0.900165 0.469650 0.471115 0.445208 0.461607 0.456459 -0.910876 0.458141 -0.918209 0.456334 0.456500 0.457831 -0.915085 0.459541 -0.940639 0.445168 -0.911732 0.459150 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 8.9002 0.5303 0.5289 0.5548 0.5384 0.5435 8.9109 0.5419 8.9182 0.5437 0.5435 0.5422 8.9151 0.5405 8.9406 0.5548 8.9117 0.5408 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 -0.9002 0.4697 0.4711 0.4452 0.4616 0.4565 -0.9109 0.4581 -0.9182 0.4563 0.4565 0.4578 -0.9151 0.4595 -0.9406 0.4452 -0.9117 0.4592 1.6880 0.7649 0.8031 0.8287 0.8144 0.7762 1.6252 0.8132 1.6211 0.8218 0.7763 0.7746 1.6286 0.7732 1.5999 0.8265 1.6256 0.8127 1.6880 0.7649 0.8031 0.8287 0.8144 0.7762 1.6252 0.8132 1.6211 0.8218 0.7763 0.7746 1.6286 0.7732 1.5999 0.8265 1.6256 0.8127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7625 0.6244 0.1284 0.1327 0.1737 0.6875 0.1420 0.1652 0.6495 0.7773 0.6834 0.7772 0.1367 0.6482 0.7754 0.1727 0.7738 0.6921 0.6782 0 1 0 2 0 7 0 17 2 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 14 12 13 14 15 16 17 -0.006018827 -457.676568870844 0.46776 -0.13382 0.33394 -2.74414 -0.22829 -2.97244 -0.43545 -0.07127 -0.50672 3.03376 7.71119