Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.761,-.0704,-1.3629;1.4709,.4297,1.4763;.8041,-.1352,-2.3198;-.319,.878,-.8332;.2439,-1.2766,-.5455;1.9226,.5667,-.5951;-2.9073,-.5648,-.3235;-2.2843,.2005,-.3319;.7967,.0571,2.0694;.4288,-.6707,1.5444;-2.7884,-.9602,-1.1987;2.3642,1.9203,.0452;-.1256,-1.9519,.1135;-1.0647,-1.7371,.1507;-1.0071,1.4556,-.3472;-.7259,1.3968,.5738;2.5865,.9845,.05; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 290.5973417700 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 2.956e-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 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.761,-.0704,-1.3629;1.4709,.4297,1.4763;.8041,-.1352,-2.3198;-.319,.878,-.8332;.2439,-1.2766,-.5455;1.9226,.5667,-.5951;-2.9073,-.5648,-.3235;-2.2843,.2005,-.3319;.7967,.0571,2.0694;.4288,-.6707,1.5444;-2.7884,-.9602,-1.1987;2.3642,1.9203,.0452;-.1256,-1.9519,.1135;-1.0647,-1.7371,.1507;-1.0071,1.4556,-.3472;-.7259,1.3968,.5738;2.5865,.9845,.05; 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 1273 GEPOL Volume 689.1830 GEPOL Surface-area 567.1274 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22457581 290.59734177 -747.82191758 -1220.45741374 472.63549616 -0.12542108 -911.65756915 454.43299334 2.00614300 29.999999943612 29.999999943612 59.999999887225 -30.022470330116 -2.681151937881 -32.703622267998 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6894 -529.3937 -529.3750 -529.3128 -529.1815 -528.2496 -29.7105 -29.5194 -29.1744 -29.1066 -29.0270 -27.1350 -15.3546 -15.3351 -15.1765 -15.1071 -15.0218 -12.8694 -12.1368 -12.0226 -11.8747 -11.5938 -10.7859 -9.6521 -9.4817 -9.4247 -9.3287 -9.2555 -8.3161 -8.1796 3.3399 4.6443 5.5728 5.7219 6.1337 7.3084 8.6018 8.9468 9.4944 10.6939 10.8566 22.2353 22.9993 23.5231 24.0039 24.8105 24.9604 25.4070 25.9250 26.5203 26.6583 26.8913 27.1037 27.7855 27.8756 28.5818 28.9161 29.9330 30.6964 31.7025 32.2277 32.9132 33.1048 33.5493 34.0610 35.1352 36.1295 37.8541 39.0449 40.3005 46.3228 48.3993 48.6253 48.6854 48.9337 48.9914 49.2848 49.3912 49.4823 49.5799 49.6598 50.0408 50.1493 50.2650 50.3688 50.5912 50.9197 51.2863 51.4558 52.2755 53.4241 53.4766 54.9080 55.6637 56.1960 68.3370 68.5841 69.2942 69.9307 70.3276 72.1952 74.2482 74.3844 77.4469 78.2663 78.5936 686.1795 691.1477 693.2706 694.6392 695.3024 698.9939 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.978705 0.427817 0.408764 0.441108 0.436153 0.442828 -0.935179 0.441265 -0.965438 0.422330 0.445194 0.437792 -0.966438 0.418105 -0.950429 0.425391 -0.950557 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9787 0.5722 0.5912 0.5589 0.5638 0.5572 8.9352 0.5587 8.9654 0.5777 0.5548 0.5622 8.9664 0.5819 8.9504 0.5746 8.9506 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9787 0.4278 0.4088 0.4411 0.4362 0.4428 -0.9352 0.4413 -0.9654 0.4223 0.4452 0.4378 -0.9664 0.4181 -0.9504 0.4254 -0.9506 1.5937 0.8479 0.8124 0.8408 0.8453 0.8379 1.5642 0.8375 1.5139 0.8499 0.7870 0.7922 1.5349 0.8379 1.5657 0.8198 1.5594 1.5937 0.8479 0.8124 0.8408 0.8453 0.8379 1.5642 0.8375 1.5139 0.8499 0.7870 0.7922 1.5349 0.8379 1.5657 0.8198 1.5594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7998 0.2524 0.2385 0.2437 0.7089 0.1424 0.5807 0.6027 0.5894 0.6746 0.7866 0.1627 0.7251 0.1271 0.7914 0.7598 0.7747 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006069530 -457.184075886199 -0.11661 -0.32460 -0.44121 0.65279 0.07083 0.72361 -2.01560 0.30070 -1.71490 1.91290 4.86220 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7598,-.0689,-1.3629;1.4736,.428,1.4787;.8051,-.1338,-2.3194;-.3071,.8894,-.8375;.2482,-1.2776,-.5403;1.9203,.5671,-.5954;-2.9005,-.5682,-.3201;-2.2759,.1904,-.326;.798,.0513,2.071;.4266,-.6715,1.5399;-2.7955,-.9531,-1.1958;2.3615,1.9192,.0481;-.1302,-1.951,.1159;-1.0674,-1.7251,.1478;-1.017,1.4422,-.3537;-.7291,1.3996,.5652;2.5861,.9844,.0499; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 290.8565299513 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 2.945e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7598,-.0689,-1.3629;1.4736,.428,1.4787;.8051,-.1338,-2.3194;-.3071,.8894,-.8375;.2482,-1.2776,-.5403;1.9203,.5671,-.5954;-2.9005,-.5682,-.3201;-2.2759,.1904,-.326;.798,.0513,2.071;.4266,-.6715,1.5399;-2.7955,-.9531,-1.1958;2.3615,1.9192,.0481;-.1302,-1.951,.1159;-1.0674,-1.7251,.1478;-1.017,1.4422,-.3537;-.7291,1.3996,.5652;2.5861,.9844,.0499; 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 1271 GEPOL Volume 688.3009 GEPOL Surface-area 566.1249 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22483106 290.85652995 -748.08136101 -1220.96792842 472.88656740 -0.12535675 -911.67108504 454.44625398 2.00611420 30.000007430708 30.000007430708 60.000014861416 -30.024625740565 -2.681555568260 -32.706181308825 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6281 -529.3869 -529.3795 -529.3158 -529.1826 -528.2536 -29.7393 -29.5167 -29.1802 -29.1066 -29.0211 -27.1434 -15.4019 -15.3355 -15.1619 -15.1016 -15.0109 -12.8841 -12.1517 -12.0206 -11.8769 -11.5883 -10.7869 -9.6447 -9.4794 -9.4203 -9.3260 -9.2567 -8.3192 -8.1827 3.3554 4.6735 5.5751 5.7429 6.1517 7.3280 8.7213 8.9462 9.5050 10.7039 10.8463 22.2022 22.9766 23.5191 23.9955 24.8143 24.9564 25.4332 25.9235 26.5384 26.6671 26.8924 27.1094 27.8147 27.8928 28.5993 28.9276 29.9879 30.7185 31.7014 32.2552 32.9267 33.1860 33.5735 34.1124 35.1690 36.1338 37.7725 39.0715 40.3541 46.3426 48.4128 48.6279 48.6921 48.9162 48.9846 49.2720 49.3876 49.4936 49.5798 49.6605 50.0353 50.1434 50.2693 50.3685 50.5887 50.9189 51.2492 51.5256 52.2766 53.4265 53.5080 54.9405 55.6580 56.2148 68.5105 68.6405 69.3440 69.9456 70.3184 72.2021 74.3204 74.6950 77.4271 78.2899 78.5522 686.2033 691.2620 693.3259 694.6251 695.4097 698.9824 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.978616 0.427616 0.409002 0.441530 0.435829 0.443109 -0.935554 0.442026 -0.966472 0.422277 0.444879 0.437745 -0.966533 0.418052 -0.949719 0.425678 -0.950850 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9786 0.5724 0.5910 0.5585 0.5642 0.5569 8.9356 0.5580 8.9665 0.5777 0.5551 0.5623 8.9665 0.5819 8.9497 0.5743 8.9508 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9786 0.4276 0.4090 0.4415 0.4358 0.4431 -0.9356 0.4420 -0.9665 0.4223 0.4449 0.4377 -0.9665 0.4181 -0.9497 0.4257 -0.9508 1.5939 0.8478 0.8122 0.8399 0.8457 0.8373 1.5648 0.8376 1.5121 0.8501 0.7871 0.7922 1.5357 0.8388 1.5673 0.8190 1.5592 1.5939 0.8478 0.8122 0.8399 0.8457 0.8373 1.5648 0.8376 1.5121 0.8501 0.7871 0.7922 1.5357 0.8388 1.5673 0.8190 1.5592 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7996 0.2529 0.2380 0.2438 0.7089 0.1424 0.5798 0.6037 0.5887 0.6724 0.7871 0.1650 0.7242 0.1281 0.7914 0.7580 0.7752 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006075809 -457.184173271955 -0.09753 -0.32700 -0.42453 0.70121 0.06943 0.77064 -2.01806 0.29324 -1.72482 1.93626 4.92159 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7639,-.0629,-1.3623;1.4777,.4232,1.4809;.8141,-.1277,-2.3183;-.3237,.8689,-.8461;.2462,-1.2748,-.5395;1.9207,.5684,-.5935;-2.889,-.5689,-.3119;-2.2649,.1869,-.3236;.7994,.0455,2.0717;.426,-.6743,1.5366;-2.8066,-.9455,-1.1902;2.3582,1.92,.0527;-.1331,-1.9449,.1192;-1.07,-1.7144,.1462;-1.0208,1.4379,-.3631;-.7283,1.3986,.5536;2.5867,.9864,.0529; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.1775296050 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 2.922e-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 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7639,-.0629,-1.3623;1.4777,.4232,1.4809;.8141,-.1277,-2.3183;-.3237,.8689,-.8461;.2462,-1.2748,-.5395;1.9207,.5684,-.5935;-2.889,-.5689,-.3119;-2.2649,.1869,-.3236;.7994,.0455,2.0717;.426,-.6743,1.5366;-2.8066,-.9455,-1.1902;2.3582,1.92,.0527;-.1331,-1.9449,.1192;-1.07,-1.7144,.1462;-1.0208,1.4379,-.3631;-.7283,1.3986,.5536;2.5867,.9864,.0529; 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 1267 GEPOL Volume 687.5691 GEPOL Surface-area 565.1955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22513452 291.17752961 -748.40266413 -1221.60396820 473.20130407 -0.12546379 -911.68446556 454.45933104 2.00608592 30.000019624023 30.000019624023 60.000039248047 -30.026408485424 -2.681971763503 -32.708380248927 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6135 -529.3835 -529.3713 -529.3083 -529.1909 -528.2605 -29.7698 -29.5101 -29.1868 -29.1034 -29.0174 -27.1536 -15.4445 -15.3309 -15.1533 -15.1054 -14.9960 -12.8988 -12.1489 -12.0205 -11.8843 -11.5966 -10.7899 -9.6457 -9.4715 -9.4220 -9.3189 -9.2584 -8.3237 -8.1901 3.3695 4.6951 5.5773 5.7608 6.1753 7.3450 8.7967 8.9600 9.5180 10.7480 10.8452 22.1716 22.9596 23.5070 24.0139 24.8057 24.9447 25.4398 25.9414 26.5595 26.6882 26.9075 27.1410 27.8285 27.9083 28.6007 28.9534 30.0306 30.7280 31.7104 32.2646 32.9290 33.3103 33.6260 34.1099 35.1969 36.1392 37.7735 39.1176 40.3503 46.3704 48.4209 48.6205 48.6950 48.9044 48.9829 49.2578 49.3782 49.5089 49.5835 49.6621 50.0528 50.1320 50.2873 50.3731 50.5770 50.9224 51.2747 51.5094 52.2658 53.4319 53.5491 54.9634 55.6140 56.2441 68.5634 68.7799 69.3802 69.9576 70.3240 72.2321 74.3005 74.9596 77.3648 78.4444 78.5857 686.2211 691.3599 693.3844 694.6583 695.4837 699.0282 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.978322 0.427282 0.409310 0.442042 0.435874 0.442953 -0.935727 0.442825 -0.967661 0.422372 0.445025 0.437484 -0.966197 0.418320 -0.949982 0.425667 -0.951264 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9783 0.5727 0.5907 0.5580 0.5641 0.5570 8.9357 0.5572 8.9677 0.5776 0.5550 0.5625 8.9662 0.5817 8.9500 0.5743 8.9513 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9783 0.4273 0.4093 0.4420 0.4359 0.4430 -0.9357 0.4428 -0.9677 0.4224 0.4450 0.4375 -0.9662 0.4183 -0.9500 0.4257 -0.9513 1.5944 0.8480 0.8120 0.8394 0.8455 0.8372 1.5658 0.8374 1.5103 0.8503 0.7869 0.7924 1.5375 0.8393 1.5670 0.8188 1.5587 1.5944 0.8480 0.8120 0.8394 0.8455 0.8372 1.5658 0.8374 1.5103 0.8503 0.7869 0.7924 1.5375 0.8393 1.5670 0.8188 1.5587 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7994 0.2542 0.2363 0.2450 0.7089 0.1427 0.5777 0.6053 0.5875 0.6701 0.7871 0.1669 0.7229 0.1296 0.7916 0.7559 0.7756 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006085452 -457.184235932478 -0.12349 -0.33220 -0.45569 0.69329 0.06278 0.75607 -2.03324 0.28583 -1.74741 1.95774 4.97618 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7668,-.0616,-1.3628;1.4789,.4193,1.4807;.8199,-.1258,-2.3188;-.3191,.8704,-.8504;.2444,-1.274,-.5388;1.9197,.5699,-.5932;-2.8806,-.5764,-.3031;-2.2622,.1858,-.3229;.8008,.0419,2.0712;.427,-.6775,1.5357;-2.8189,-.944,-1.1891;2.3566,1.9202,.0569;-.1358,-1.9402,.1221;-1.0727,-1.708,.1449;-1.0238,1.4338,-.3694;-.7304,1.402,.5475;2.5858,.9866,.0549; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.3485452463 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 2.915e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7668,-.0616,-1.3628;1.4789,.4193,1.4807;.8199,-.1258,-2.3188;-.3191,.8704,-.8504;.2444,-1.274,-.5388;1.9197,.5699,-.5932;-2.8806,-.5764,-.3031;-2.2622,.1858,-.3229;.8008,.0419,2.0712;.427,-.6775,1.5357;-2.8189,-.944,-1.1891;2.3566,1.9202,.0569;-.1358,-1.9402,.1221;-1.0727,-1.708,.1449;-1.0238,1.4338,-.3694;-.7304,1.402,.5475;2.5858,.9866,.0549; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1266 GEPOL Volume 687.1859 GEPOL Surface-area 564.4835 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22537066 291.34854525 -748.57391590 -1221.97519601 473.40128011 -0.12557115 -911.68091503 454.45554437 2.00609482 30.000025308804 30.000025308804 60.000050617607 -30.025892670325 -2.682126588926 -32.708019259251 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6379 -529.3836 -529.3496 -529.3003 -529.1927 -528.2674 -29.7607 -29.5020 -29.1790 -29.0968 -29.0138 -27.1576 -15.4345 -15.3261 -15.1473 -15.0989 -14.9904 -12.9039 -12.1485 -12.0164 -11.8892 -11.5926 -10.7905 -9.6450 -9.4658 -9.4146 -9.3124 -9.2561 -8.3267 -8.1941 3.3780 4.6970 5.5738 5.7614 6.1841 7.3551 8.8074 8.9844 9.5207 10.7401 10.8548 22.1629 22.9538 23.5026 24.0083 24.7842 24.9436 25.4346 25.9159 26.5723 26.6909 26.9000 27.1369 27.8491 27.9377 28.6085 28.9718 30.0644 30.7292 31.7330 32.2791 32.9258 33.3275 33.6485 34.0964 35.1830 36.1391 37.7255 39.1197 40.3525 46.3725 48.4345 48.6261 48.7012 48.9007 48.9871 49.2712 49.3809 49.5173 49.5874 49.6614 50.0620 50.1193 50.2931 50.3760 50.5818 50.9200 51.2622 51.5282 52.2708 53.4373 53.5586 54.9923 55.6158 56.2445 68.6286 68.7774 69.3668 69.9601 70.3167 72.2270 74.3498 74.9503 77.3349 78.4660 78.5782 686.2187 691.3827 693.4112 694.6752 695.5213 699.0389 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.978277 0.426980 0.409466 0.442296 0.435683 0.443048 -0.935964 0.443381 -0.968388 0.422334 0.445314 0.437321 -0.966557 0.418594 -0.949647 0.425771 -0.951355 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9783 0.5730 0.5905 0.5577 0.5643 0.5570 8.9360 0.5566 8.9684 0.5777 0.5547 0.5627 8.9666 0.5814 8.9496 0.5742 8.9514 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9783 0.4270 0.4095 0.4423 0.4357 0.4430 -0.9360 0.4434 -0.9684 0.4223 0.4453 0.4373 -0.9666 0.4186 -0.9496 0.4258 -0.9514 1.5944 0.8484 0.8119 0.8388 0.8458 0.8369 1.5668 0.8367 1.5092 0.8506 0.7866 0.7925 1.5379 0.8398 1.5677 0.8184 1.5586 1.5944 0.8484 0.8119 0.8388 0.8458 0.8369 1.5668 0.8367 1.5092 0.8506 0.7866 0.7925 1.5379 0.8398 1.5677 0.8184 1.5586 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7993 0.2547 0.2355 0.2454 0.7090 0.1430 0.5767 0.6064 0.5869 0.6682 0.7870 0.1680 0.7223 0.1306 0.7917 0.7540 0.7759 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006087542 -457.184286951289 -0.13805 -0.33730 -0.47535 0.71493 0.06076 0.77569 -2.04848 0.28186 -1.76662 1.98710 5.05082 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7705,-.0592,-1.3641;1.4796,.4145,1.48;.8278,-.1223,-2.3201;-.3141,.8713,-.8574;.2465,-1.2735,-.5356;1.9187,.5708,-.5921;-2.8884,-.5735,-.2993;-2.2594,.1837,-.3172;.8056,.0333,2.0714;.4287,-.6822,1.5327;-2.8244,-.9487,-1.1819;2.353,1.9209,.062;-.1373,-1.9367,.1245;-1.0734,-1.6994,.145;-1.0273,1.4296,-.3789;-.734,1.406,.5387;2.5843,.9876,.0578; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.2928945844 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 2.907e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7705,-.0592,-1.3641;1.4796,.4145,1.48;.8278,-.1223,-2.3201;-.3141,.8713,-.8574;.2465,-1.2735,-.5356;1.9187,.5708,-.5921;-2.8884,-.5735,-.2993;-2.2594,.1837,-.3172;.8056,.0333,2.0714;.4287,-.6822,1.5327;-2.8244,-.9487,-1.1819;2.353,1.9209,.062;-.1373,-1.9367,.1245;-1.0734,-1.6994,.145;-1.0273,1.4296,-.3789;-.734,1.406,.5387;2.5843,.9876,.0578; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1266 GEPOL Volume 687.2086 GEPOL Surface-area 564.8485 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22542445 291.29289458 -748.51831903 -1221.85146082 473.33314179 -0.12564100 -911.67387961 454.44845516 2.00611064 30.000032597540 30.000032597540 60.000065195081 -30.025102427217 -2.682149083052 -32.707251510269 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6273 -529.3868 -529.3369 -529.2953 -529.2121 -528.2744 -29.7445 -29.4958 -29.1706 -29.0946 -29.0172 -27.1632 -15.4250 -15.3231 -15.1442 -15.0936 -14.9939 -12.9079 -12.1518 -12.0153 -11.8859 -11.5819 -10.7913 -9.6350 -9.4613 -9.4110 -9.3092 -9.2660 -8.3309 -8.1996 3.3732 4.6921 5.5674 5.7643 6.1851 7.3627 8.8114 9.0134 9.5174 10.7251 10.8632 22.1529 22.9436 23.4940 24.0010 24.7914 24.9380 25.4167 25.9196 26.5725 26.6878 26.8934 27.1233 27.8382 27.9536 28.6177 28.9771 30.0728 30.7230 31.7410 32.2811 32.9317 33.3129 33.6640 34.1035 35.2097 36.1357 37.6531 39.1329 40.3717 46.3796 48.4533 48.6271 48.7065 48.8947 48.9931 49.2767 49.3823 49.5229 49.5906 49.6505 50.0652 50.1265 50.2968 50.3845 50.5928 50.9162 51.2464 51.5417 52.2730 53.4414 53.5369 54.9717 55.6141 56.2655 68.6755 68.7858 69.3733 69.9507 70.2993 72.2162 74.4167 74.9468 77.3113 78.4841 78.5767 686.2212 691.3799 693.4587 694.6756 695.5667 699.0341 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.978077 0.426766 0.409683 0.442616 0.435826 0.443228 -0.936674 0.443470 -0.969751 0.422430 0.445009 0.437156 -0.965393 0.418654 -0.949355 0.426060 -0.951647 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9781 0.5732 0.5903 0.5574 0.5642 0.5568 8.9367 0.5565 8.9698 0.5776 0.5550 0.5628 8.9654 0.5813 8.9494 0.5739 8.9516 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9781 0.4268 0.4097 0.4426 0.4358 0.4432 -0.9367 0.4435 -0.9698 0.4224 0.4450 0.4372 -0.9654 0.4187 -0.9494 0.4261 -0.9516 1.5948 0.8488 0.8117 0.8380 0.8458 0.8365 1.5656 0.8366 1.5070 0.8507 0.7868 0.7926 1.5399 0.8399 1.5685 0.8175 1.5583 1.5948 0.8488 0.8117 0.8380 0.8458 0.8365 1.5656 0.8366 1.5070 0.8507 0.7868 0.7926 1.5399 0.8399 1.5685 0.8175 1.5583 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7992 0.2557 0.2342 0.2459 0.7090 0.1435 0.5751 0.6077 0.5858 0.6665 0.7871 0.1694 0.7215 0.1317 0.7918 0.7536 0.7764 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006085831 -457.184314709757 -0.12392 -0.33804 -0.46196 0.72192 0.05467 0.77659 -2.04484 0.27629 -1.76855 1.98602 5.04805 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7774,-.0525,-1.3658;1.4854,.4021,1.4822;.8437,-.1134,-2.3215;-.3134,.8648,-.8727;.249,-1.2714,-.5293;1.9174,.5727,-.5891;-2.8784,-.5797,-.2803;-2.2555,.1855,-.3193;.8107,.0189,2.0712;.4338,-.6943,1.5286;-2.8456,-.9506,-1.1678;2.346,1.9227,.0724;-.1435,-1.9283,.1293;-1.078,-1.6812,.144;-1.034,1.423,-.3992;-.7402,1.4137,.5187;2.5817,.9903,.0641; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.5168002263 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 2.886e-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 0.015 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7774,-.0525,-1.3658;1.4854,.4021,1.4822;.8437,-.1134,-2.3215;-.3134,.8648,-.8727;.249,-1.2714,-.5293;1.9174,.5727,-.5891;-2.8784,-.5797,-.2803;-2.2555,.1855,-.3193;.8107,.0189,2.0712;.4338,-.6943,1.5286;-2.8456,-.9506,-1.1678;2.346,1.9227,.0724;-.1435,-1.9283,.1293;-1.078,-1.6812,.144;-1.034,1.423,-.3992;-.7402,1.4137,.5187;2.5817,.9903,.0641; 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 1263 GEPOL Volume 686.7255 GEPOL Surface-area 563.9842 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22577519 291.51680023 -748.74257541 -1222.32863069 473.58605528 -0.12578401 -911.67130526 454.44553008 2.00611788 30.000045740736 30.000045740736 60.000091481472 -30.024740595968 -2.682470843495 -32.707211439463 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6410 -529.3939 -529.3141 -529.2876 -529.2188 -528.2844 -29.7395 -29.4820 -29.1631 -29.0883 -29.0066 -27.1743 -15.4139 -15.3179 -15.1390 -15.0874 -14.9908 -12.9236 -12.1529 -12.0109 -11.8887 -11.5782 -10.7903 -9.6321 -9.4525 -9.4007 -9.3014 -9.2659 -8.3375 -8.2086 3.3839 4.6984 5.5587 5.7754 6.2017 7.3859 8.8340 9.0653 9.5186 10.7191 10.8836 22.1276 22.9295 23.4811 23.9853 24.7617 24.9373 25.3950 25.8925 26.5830 26.6977 26.8880 27.1313 27.8604 28.0089 28.6251 29.0160 30.1428 30.7067 31.7817 32.3001 32.9443 33.3433 33.7211 34.0810 35.1934 36.1457 37.5363 39.1671 40.3517 46.3943 48.4726 48.6285 48.7180 48.8879 49.0018 49.2951 49.3805 49.5399 49.5954 49.6382 50.0776 50.1164 50.3174 50.3951 50.5979 50.9123 51.2346 51.5667 52.2689 53.4491 53.5517 55.0064 55.5825 56.2764 68.7743 68.8756 69.3633 69.9436 70.2710 72.2097 74.5006 74.9817 77.2425 78.5059 78.6797 686.2259 691.4383 693.5096 694.7176 695.6367 699.0531 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.977698 0.426387 0.410121 0.443276 0.435823 0.443484 -0.936819 0.444171 -0.972367 0.422624 0.445130 0.436795 -0.964733 0.419152 -0.949447 0.426530 -0.952431 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9777 0.5736 0.5899 0.5567 0.5642 0.5565 8.9368 0.5558 8.9724 0.5774 0.5549 0.5632 8.9647 0.5808 8.9494 0.5735 8.9524 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9777 0.4264 0.4101 0.4433 0.4358 0.4435 -0.9368 0.4442 -0.9724 0.4226 0.4451 0.4368 -0.9647 0.4192 -0.9494 0.4265 -0.9524 1.5953 0.8493 0.8114 0.8366 0.8461 0.8358 1.5674 0.8356 1.5031 0.8511 0.7866 0.7929 1.5426 0.8409 1.5688 0.8162 1.5573 1.5953 0.8493 0.8114 0.8366 0.8461 0.8358 1.5674 0.8356 1.5031 0.8511 0.7866 0.7929 1.5426 0.8409 1.5688 0.8162 1.5573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7988 0.2583 0.2310 0.2473 0.7090 0.1441 0.5712 0.6112 0.5837 0.6627 0.7870 0.1722 0.7197 0.1340 0.7921 0.7499 0.7774 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006086816 -457.184371141957 -0.13989 -0.34867 -0.48856 0.74407 0.04238 0.78645 -2.06331 0.26544 -1.79787 2.02226 5.14017 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7858,-.0453,-1.3677;1.4891,.3911,1.4842;.8642,-.1019,-2.3229;-.3118,.8562,-.8906;.2435,-1.2702,-.5279;1.9151,.5787,-.5868;-2.8666,-.5852,-.2586;-2.2498,.1851,-.3213;.8266,-.0075,2.0779;.4378,-.7074,1.5244;-2.8685,-.9518,-1.1495;2.339,1.9248,.0883;-.1499,-1.9174,.1359;-1.0838,-1.6666,.1469;-1.0439,1.4143,-.428;-.7496,1.4318,.4902;2.5793,.9937,.071; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.6350338291 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 2.852e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7858,-.0453,-1.3677;1.4891,.3911,1.4842;.8642,-.1019,-2.3229;-.3118,.8562,-.8906;.2435,-1.2702,-.5279;1.9151,.5787,-.5868;-2.8666,-.5852,-.2586;-2.2498,.1851,-.3213;.8266,-.0075,2.0779;.4378,-.7074,1.5244;-2.8685,-.9518,-1.1495;2.339,1.9248,.0883;-.1499,-1.9174,.1359;-1.0838,-1.6666,.1469;-1.0439,1.4143,-.428;-.7496,1.4318,.4902;2.5793,.9937,.071; 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 1258 GEPOL Volume 686.1126 GEPOL Surface-area 563.2067 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22605166 291.63503383 -748.86108549 -1222.58925977 473.72817428 -0.12642316 -911.67014851 454.44409685 2.00612167 30.000054367233 30.000054367233 60.000108734466 -30.024790288032 -2.682840363843 -32.707630651875 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6362 -529.3975 -529.2871 -529.2757 -529.2317 -528.2966 -29.7376 -29.4627 -29.1560 -29.0849 -28.9871 -27.1874 -15.4046 -15.3109 -15.1299 -15.0719 -14.9896 -12.9357 -12.1580 -12.0024 -11.8948 -11.5665 -10.7939 -9.6246 -9.4354 -9.3822 -9.2993 -9.2659 -8.3433 -8.2216 3.3902 4.7052 5.5455 5.7887 6.2197 7.4177 8.8791 9.1269 9.5222 10.7162 10.9226 22.1095 22.9168 23.4738 23.9657 24.7417 24.9296 25.3564 25.8619 26.5811 26.7060 26.8930 27.1534 27.8711 28.0708 28.6368 29.0516 30.2244 30.7005 31.8027 32.3090 32.9560 33.3596 33.7929 34.0588 35.1770 36.1153 37.3195 39.1664 40.3902 46.4257 48.4979 48.6337 48.7352 48.8848 49.0087 49.3114 49.3823 49.5659 49.5913 49.6263 50.0675 50.1035 50.3450 50.4114 50.6123 50.9047 51.2176 51.5913 52.2742 53.4703 53.5573 55.0550 55.5766 56.2863 68.8774 69.0072 69.3832 69.9587 70.2792 72.2069 74.5755 75.1291 77.0776 78.5640 78.8473 686.2439 691.5099 693.5767 694.7845 695.7720 699.0729 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.977377 0.425602 0.410566 0.444242 0.435802 0.443660 -0.936834 0.444934 -0.976181 0.422779 0.444923 0.436427 -0.963965 0.420193 -0.949421 0.427715 -0.953064 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9774 0.5744 0.5894 0.5558 0.5642 0.5563 8.9368 0.5551 8.9762 0.5772 0.5551 0.5636 8.9640 0.5798 8.9494 0.5723 8.9531 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9774 0.4256 0.4106 0.4442 0.4358 0.4437 -0.9368 0.4449 -0.9762 0.4228 0.4449 0.4364 -0.9640 0.4202 -0.9494 0.4277 -0.9531 1.5956 0.8502 0.8111 0.8348 0.8465 0.8351 1.5692 0.8348 1.4966 0.8515 0.7866 0.7931 1.5457 0.8413 1.5692 0.8133 1.5564 1.5956 0.8502 0.8111 0.8348 0.8465 0.8351 1.5692 0.8348 1.4966 0.8515 0.7866 0.7931 1.5457 0.8413 1.5692 0.8133 1.5564 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7986 0.2607 0.2275 0.2488 0.7092 0.1448 0.5668 0.6149 0.5816 0.6590 0.7873 0.1751 0.7176 0.1368 0.7923 0.7459 0.7791 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006080893 -457.184422858883 -0.18085 -0.36184 -0.54270 0.79005 0.02989 0.81994 -2.09000 0.25135 -1.83865 2.08506 5.29979 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7827,-.0472,-1.3669;1.4927,.3888,1.4858;.8594,-.1035,-2.322;-.3129,.8582,-.8871;.2418,-1.2718,-.5298;1.9151,.579,-.5871;-2.8669,-.5841,-.2633;-2.2521,.1851,-.3214;.8204,-.0002,2.0747;.4422,-.7107,1.5292;-2.8591,-.951,-1.1517;2.3398,1.9254,.086;-.1501,-1.9207,.1341;-1.0843,-1.6726,.1482;-1.042,1.4186,-.4253;-.7497,1.4346,.4928;2.5794,.9944,.0693; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.6242924206 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 2.856e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7827,-.0472,-1.3669;1.4927,.3888,1.4858;.8594,-.1035,-2.322;-.3129,.8582,-.8871;.2418,-1.2718,-.5298;1.9151,.579,-.5871;-2.8669,-.5841,-.2633;-2.2521,.1851,-.3214;.8204,-.0002,2.0747;.4422,-.7107,1.5292;-2.8591,-.951,-1.1517;2.3398,1.9254,.086;-.1501,-1.9207,.1341;-1.0843,-1.6726,.1482;-1.042,1.4186,-.4253;-.7497,1.4346,.4928;2.5794,.9944,.0693; 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 1260 GEPOL Volume 686.1638 GEPOL Surface-area 563.4587 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22596580 291.62429242 -748.85025822 -1222.57239821 473.72214000 -0.12611021 -911.68238359 454.45641780 2.00609420 30.000048944790 30.000048944790 60.000097889580 -30.026373662715 -2.682831241478 -32.709204904193 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6362 -529.3797 -529.2860 -529.2761 -529.2389 -528.2925 -29.7557 -29.4733 -29.1618 -29.0922 -28.9938 -27.1846 -15.4259 -15.3175 -15.1377 -15.0805 -14.9987 -12.9298 -12.1617 -12.0007 -11.8934 -11.5701 -10.7939 -9.6337 -9.4430 -9.3872 -9.3012 -9.2593 -8.3391 -8.2189 3.3950 4.7120 5.5525 5.7976 6.2081 7.4105 8.8780 9.1089 9.5202 10.7232 10.9185 22.1238 22.9330 23.4828 23.9726 24.7162 24.9382 25.3656 25.8808 26.5887 26.7093 26.8972 27.1576 27.8675 28.0551 28.6240 29.0472 30.2164 30.6958 31.8002 32.3117 32.9600 33.3429 33.7738 34.0659 35.1893 36.1124 37.3513 39.1619 40.3232 46.4206 48.4821 48.6390 48.7288 48.8846 49.0070 49.2936 49.3817 49.5564 49.5932 49.6210 50.0730 50.0896 50.3414 50.4041 50.6134 50.9080 51.2226 51.5810 52.2685 53.4611 53.5672 55.0552 55.5722 56.2756 68.8997 68.9584 69.4214 69.9682 70.2855 72.2218 74.5597 75.1527 77.0950 78.5553 78.8487 686.2455 691.5110 693.5454 694.7517 695.7349 699.0710 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.977618 0.425795 0.410425 0.443958 0.435829 0.443555 -0.936569 0.444708 -0.975269 0.422847 0.445108 0.436509 -0.964484 0.420302 -0.949584 0.427370 -0.952881 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9776 0.5742 0.5896 0.5560 0.5642 0.5564 8.9366 0.5553 8.9753 0.5772 0.5549 0.5635 8.9645 0.5797 8.9496 0.5726 8.9529 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9776 0.4258 0.4104 0.4440 0.4358 0.4436 -0.9366 0.4447 -0.9753 0.4228 0.4451 0.4365 -0.9645 0.4203 -0.9496 0.4274 -0.9529 1.5953 0.8499 0.8112 0.8354 0.8464 0.8354 1.5693 0.8353 1.4980 0.8512 0.7865 0.7931 1.5446 0.8410 1.5686 0.8139 1.5566 1.5953 0.8499 0.8112 0.8354 0.8464 0.8354 1.5693 0.8353 1.4980 0.8512 0.7865 0.7931 1.5446 0.8410 1.5686 0.8139 1.5566 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7987 0.2604 0.2280 0.2484 0.7093 0.1444 0.5676 0.6144 0.5823 0.6605 0.7871 0.1742 0.7184 0.1358 0.7923 0.7465 0.7791 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006078639 -457.184436949642 -0.16248 -0.35979 -0.52227 0.77036 0.03091 0.80127 -2.07127 0.25557 -1.81569 2.05220 5.21628 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7827,-.0472,-1.3669;1.4927,.3888,1.4858;.8594,-.1035,-2.322;-.3129,.8582,-.8871;.2418,-1.2718,-.5298;1.9151,.579,-.5871;-2.8669,-.5841,-.2633;-2.2521,.1851,-.3214;.8204,-.0002,2.0747;.4422,-.7107,1.5292;-2.8591,-.951,-1.1517;2.3398,1.9254,.086;-.1501,-1.9207,.1341;-1.0843,-1.6726,.1482;-1.042,1.4186,-.4253;-.7497,1.4346,.4928;2.5794,.9944,.0693; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.6242924206 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 2.856e-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 0.015 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7827,-.0472,-1.3669;1.4927,.3888,1.4858;.8594,-.1035,-2.322;-.3129,.8582,-.8871;.2418,-1.2718,-.5298;1.9151,.579,-.5871;-2.8669,-.5841,-.2633;-2.2521,.1851,-.3214;.8204,-.0002,2.0747;.4422,-.7107,1.5292;-2.8591,-.951,-1.1517;2.3398,1.9254,.086;-.1501,-1.9207,.1341;-1.0843,-1.6726,.1482;-1.042,1.4186,-.4253;-.7497,1.4346,.4928;2.5794,.9944,.0693; 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 1260 GEPOL Volume 686.1638 GEPOL Surface-area 563.4587 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22591651 291.62429242 -748.85020893 -1222.56942355 473.71921462 -0.12611034 -911.67892751 454.45301100 2.00610163 30.000048945493 30.000048945493 60.000097890987 -30.026279813499 -2.682827531663 -32.709107345162 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6191 -529.3772 -529.2828 -529.2728 -529.2366 -528.2923 -29.7503 -29.4709 -29.1594 -29.0900 -28.9926 -27.1839 -15.4201 -15.3161 -15.1366 -15.0794 -14.9978 -12.9288 -12.1581 -11.9997 -11.8916 -11.5681 -10.7929 -9.6276 -9.4413 -9.3853 -9.3000 -9.2589 -8.3385 -8.2182 3.3960 4.7140 5.5529 5.7987 6.2096 7.4121 8.8809 9.1099 9.5211 10.7241 10.9195 22.1249 22.9338 23.4833 23.9753 24.7175 24.9390 25.3666 25.8837 26.5892 26.7105 26.8993 27.1592 27.8699 28.0573 28.6257 29.0484 30.2184 30.6972 31.8015 32.3131 32.9607 33.3443 33.7753 34.0691 35.1911 36.1132 37.3522 39.1635 40.3246 46.4226 48.4856 48.6402 48.7306 48.8863 49.0082 49.2987 49.3832 49.5570 49.5942 49.6219 50.0742 50.0943 50.3421 50.4049 50.6146 50.9085 51.2235 51.5823 52.2693 53.4617 53.5689 55.0580 55.5734 56.2767 68.9037 68.9591 69.4233 69.9693 70.2868 72.2225 74.5603 75.1580 77.0956 78.5562 78.8500 686.2491 691.5193 693.5506 694.7540 695.7394 699.0725 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.977628 0.425774 0.410414 0.443941 0.435806 0.443523 -0.936356 0.444632 -0.975201 0.422840 0.445028 0.436500 -0.964480 0.420275 -0.949588 0.427350 -0.952829 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9776 0.5742 0.5896 0.5561 0.5642 0.5565 8.9364 0.5554 8.9752 0.5772 0.5550 0.5635 8.9645 0.5797 8.9496 0.5727 8.9528 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9776 0.4258 0.4104 0.4439 0.4358 0.4435 -0.9364 0.4446 -0.9752 0.4228 0.4450 0.4365 -0.9645 0.4203 -0.9496 0.4273 -0.9528 1.5952 0.8499 0.8112 0.8354 0.8464 0.8355 1.5696 0.8353 1.4981 0.8512 0.7865 0.7931 1.5446 0.8410 1.5686 0.8139 1.5566 1.5952 0.8499 0.8112 0.8354 0.8464 0.8355 1.5696 0.8353 1.4981 0.8512 0.7865 0.7931 1.5446 0.8410 1.5686 0.8139 1.5566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7987 0.2604 0.2280 0.2484 0.7093 0.1444 0.5677 0.6144 0.5823 0.6607 0.7872 0.1741 0.7184 0.1358 0.7923 0.7465 0.7791 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006078639 -457.184387667297 -0.16248 -0.35995 -0.52243 0.77036 0.03087 0.80123 -2.07127 0.25577 -1.81550 2.05206 5.21591