Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5368,.4483,-1.5083;1.5974,.9047,-.6534;1.4635,-.489,-1.257;.3165,1.8442,1.0214;.6787,-1.0422,2.0046;-.2829,-1.0375,2.0431;-1.2819,.7305,-1.602;-.3089,.6803,-1.6767;.9143,-.1148,1.7827;-1.5358,-.1738,-1.3278;1.228,1.4862,1.1576;1.6777,2.1112,1.7337;-1.7711,-1.9081,-.7867;-.8174,-2.1122,-.7201;-2.0528,-1.806,.1287;.9698,-2.1185,-.4474;1.4927,-2.9259,-.4214;.9287,-1.7916,.4838;-1.2881,2.2571,.6242;-1.3694,1.7119,-.196;-1.2385,3.1641,.3059; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.6864636403 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 3.243e-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 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5368,.4483,-1.5083;1.5974,.9047,-.6534;1.4635,-.489,-1.257;.3165,1.8442,1.0214;.6787,-1.0422,2.0046;-.2829,-1.0375,2.0431;-1.2819,.7305,-1.602;-.3089,.6803,-1.6767;.9143,-.1148,1.7827;-1.5358,-.1738,-1.3278;1.228,1.4862,1.1576;1.6777,2.1112,1.7337;-1.7711,-1.9081,-.7867;-.8174,-2.1122,-.7201;-2.0528,-1.806,.1287;.9698,-2.1185,-.4474;1.4927,-2.9259,-.4214;.9287,-1.7916,.4838;-1.2881,2.2571,.6242;-1.3694,1.7119,-.196;-1.2385,3.1641,.3059; 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 1526 GEPOL Volume 819.0159 GEPOL Surface-area 660.3553 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01011959 392.68646364 -926.69658323 -1517.93953044 591.24294721 -0.06652076 -1064.67350319 530.66338360 2.00630670 35.000012088734 35.000012088734 70.000024177468 -35.077238000513 -3.126113799523 -38.203351800036 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2795 -530.2739 -530.1576 -530.0704 -530.0453 -529.8714 -529.8004 -30.5510 -30.3027 -30.1611 -29.8937 -29.8360 -29.7608 -29.4042 -16.2449 -16.1900 -15.9069 -15.7927 -15.7362 -15.6040 -15.5438 -13.2611 -12.7584 -12.6308 -12.3655 -12.0633 -12.0336 -11.5063 -10.1824 -10.1277 -10.0417 -9.9771 -9.9391 -9.8346 -9.7199 2.7511 4.0594 4.5467 4.9574 5.5558 6.1779 7.2417 7.8634 8.2595 8.8325 9.0873 9.1953 9.2923 9.9559 22.3053 22.6020 22.8154 23.5984 24.0502 24.4416 24.7597 25.1720 25.2668 25.6718 26.0630 26.4936 26.8004 27.3829 27.9297 28.1339 28.3108 28.4230 29.5780 30.0775 30.1888 30.6089 31.2225 31.6888 32.0521 32.5167 32.9937 33.3891 33.7692 34.8874 35.3111 35.6480 37.9834 39.3403 39.7136 45.4803 48.0024 48.0548 48.2209 48.2486 48.2601 48.4022 48.5014 48.5939 48.7082 48.7423 48.8217 48.8575 48.9557 49.0639 49.1777 49.3067 49.4436 49.6423 50.2119 51.0524 51.9260 53.0501 53.4769 53.7854 53.9877 54.7902 56.0414 67.7295 68.2219 68.2973 68.8213 69.7551 69.9634 70.2424 73.8385 73.9647 74.2090 74.4610 74.7430 75.0012 75.4961 685.7890 690.8941 691.5680 693.2847 694.7409 695.2766 696.3584 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.932775 0.448091 0.449885 0.467221 -0.912059 0.459756 -0.943733 0.441758 0.464831 0.446931 -0.901872 0.468960 -0.909972 0.458110 0.458364 -0.901030 0.468698 0.467053 -0.916608 0.459513 0.458876 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9328 0.5519 0.5501 0.5328 8.9121 0.5402 8.9437 0.5582 0.5352 0.5531 8.9019 0.5310 8.9100 0.5419 0.5416 8.9010 0.5313 0.5329 8.9166 0.5405 0.5411 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9328 0.4481 0.4499 0.4672 -0.9121 0.4598 -0.9437 0.4418 0.4648 0.4469 -0.9019 0.4690 -0.9100 0.4581 0.4584 -0.9010 0.4687 0.4671 -0.9166 0.4595 0.4589 1.6033 0.8177 0.8187 0.8071 1.6338 0.7742 1.5947 0.8320 0.8089 0.8269 1.6793 0.7656 1.6292 0.8143 0.7751 1.6813 0.7661 0.8060 1.6263 0.8169 0.7736 1.6033 0.8177 0.8187 0.8071 1.6338 0.7742 1.5947 0.8320 0.8089 0.8269 1.6793 0.7656 1.6292 0.8143 0.7751 1.6813 0.7661 0.8060 1.6263 0.8169 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7155 0.7049 0.1422 0.1022 0.1139 0.6303 0.1725 0.7715 0.6620 0.1674 0.6898 0.6861 0.1708 0.1466 0.1427 0.7630 0.6805 0.7745 0.1321 0.7635 0.6339 0.6470 0.7749 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 19 8 10 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007584094 -533.958553245404 0.53333 0.11781 0.65114 0.21543 -0.09986 0.11557 1.96693 0.28252 2.24946 2.34465 5.95963 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5384,.4485,-1.5085;1.5961,.9041,-.653;1.464,-.489,-1.2582;.3141,1.8418,1.022;.6825,-1.0423,2.0033;-.2793,-1.0448,2.052;-1.2802,.7302,-1.6052;-.3071,.6797,-1.6771;.9094,-.1116,1.7848;-1.536,-.1718,-1.3262;1.2269,1.4865,1.157;1.6768,2.1135,1.7316;-1.7707,-1.9051,-.7867;-.8182,-2.1128,-.7164;-2.0538,-1.8004,.1272;.9698,-2.118,-.4482;1.4905,-2.9269,-.4242;.9303,-1.7925,.4834;-1.2897,2.255,.6225;-1.3671,1.7118,-.1993;-1.239,3.1631,.3078; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7222864115 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 3.239e-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 0.011 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5384,.4485,-1.5085;1.5961,.9041,-.653;1.464,-.489,-1.2582;.3141,1.8418,1.022;.6825,-1.0423,2.0033;-.2793,-1.0448,2.052;-1.2802,.7302,-1.6052;-.3071,.6797,-1.6771;.9094,-.1116,1.7848;-1.536,-.1718,-1.3262;1.2269,1.4865,1.157;1.6768,2.1135,1.7316;-1.7707,-1.9051,-.7867;-.8182,-2.1128,-.7164;-2.0538,-1.8004,.1272;.9698,-2.118,-.4482;1.4905,-2.9269,-.4242;.9303,-1.7925,.4834;-1.2897,2.255,.6225;-1.3671,1.7118,-.1993;-1.239,3.1631,.3078; 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 1528 GEPOL Volume 818.9624 GEPOL Surface-area 660.2983 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01012266 392.72228641 -926.73240907 -1518.01843954 591.28603047 -0.06662713 -1064.67370352 530.66358087 2.00630633 35.000008926119 35.000008926119 70.000017852238 -35.077306005440 -3.126156048058 -38.203462053498 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2782 -530.2757 -530.1292 -530.0903 -530.0528 -529.8715 -529.7989 -30.5476 -30.3038 -30.1610 -29.8965 -29.8370 -29.7555 -29.4048 -16.2465 -16.1913 -15.8951 -15.7962 -15.7417 -15.6064 -15.5496 -13.2561 -12.7553 -12.6326 -12.3595 -12.0676 -12.0337 -11.5047 -10.1812 -10.1280 -10.0345 -9.9767 -9.9452 -9.8335 -9.7224 2.7547 4.0589 4.5496 4.9554 5.5554 6.1732 7.2473 7.8666 8.2536 8.8323 9.0916 9.2022 9.2985 9.9615 22.3176 22.6008 22.8216 23.5979 24.0498 24.4447 24.7542 25.1710 25.2697 25.6735 26.0630 26.4891 26.7999 27.3819 27.9279 28.1234 28.3067 28.4269 29.5703 30.0787 30.1943 30.6097 31.2288 31.6988 32.0510 32.5156 32.9925 33.3931 33.7710 34.8838 35.3042 35.6292 37.9901 39.3601 39.7079 45.4856 48.0006 48.0591 48.2229 48.2493 48.2658 48.4029 48.5076 48.5986 48.7083 48.7434 48.8191 48.8612 48.9557 49.0643 49.1751 49.3042 49.4424 49.6442 50.2123 51.0532 51.9222 53.0531 53.4766 53.7762 53.9884 54.7978 56.0308 67.7481 68.2362 68.3220 68.8304 69.7529 69.9731 70.2451 73.8362 73.9910 74.2160 74.4450 74.7491 75.0025 75.4955 685.7910 690.8981 691.5727 693.2920 694.7419 695.2946 696.3673 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.932839 0.448053 0.449898 0.467297 -0.911760 0.459644 -0.943831 0.441733 0.464751 0.447053 -0.901842 0.469053 -0.910131 0.458184 0.458390 -0.901096 0.468654 0.467119 -0.916740 0.459522 0.458889 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9328 0.5519 0.5501 0.5327 8.9118 0.5404 8.9438 0.5583 0.5352 0.5529 8.9018 0.5309 8.9101 0.5418 0.5416 8.9011 0.5313 0.5329 8.9167 0.5405 0.5411 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9328 0.4481 0.4499 0.4673 -0.9118 0.4596 -0.9438 0.4417 0.4648 0.4471 -0.9018 0.4691 -0.9101 0.4582 0.4584 -0.9011 0.4687 0.4671 -0.9167 0.4595 0.4589 1.6032 0.8178 0.8187 0.8070 1.6340 0.7743 1.5945 0.8321 0.8089 0.8268 1.6794 0.7656 1.6291 0.8142 0.7750 1.6812 0.7661 0.8060 1.6261 0.8170 0.7736 1.6032 0.8178 0.8187 0.8070 1.6340 0.7743 1.5945 0.8321 0.8089 0.8268 1.6794 0.7656 1.6291 0.8142 0.7750 1.6812 0.7661 0.8060 1.6261 0.8170 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7153 0.7049 0.1423 0.1025 0.1139 0.6301 0.1726 0.7717 0.6619 0.1675 0.6897 0.6859 0.1710 0.1467 0.1428 0.7629 0.6804 0.7745 0.1322 0.7636 0.6337 0.6468 0.7748 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 19 8 10 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007583504 -533.958538905725 0.52153 0.11851 0.64004 0.21157 -0.09986 0.11171 1.98617 0.28383 2.27000 2.36115 6.00157 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5387,.4488,-1.5078;1.5956,.9036,-.6518;1.4646,-.489,-1.2582;.3121,1.8405,1.0195;.6852,-1.0446,2.0062;-.2769,-1.0451,2.0561;-1.2782,.7311,-1.6067;-.3051,.6808,-1.6799;.9147,-.1149,1.7852;-1.5352,-.1717,-1.332;1.2243,1.4851,1.158;1.6747,2.1149,1.7296;-1.7722,-1.9018,-.7849;-.8192,-2.1078,-.7159;-2.0524,-1.7935,.129;.9685,-2.1174,-.4471;1.4874,-2.9274,-.4261;.9321,-1.7926,.485;-1.2917,2.2519,.6221;-1.3684,1.7081,-.1994;-1.2411,3.1601,.3083; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7622597918 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 3.237e-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 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5387,.4488,-1.5078;1.5956,.9036,-.6518;1.4646,-.489,-1.2582;.3121,1.8405,1.0195;.6852,-1.0446,2.0062;-.2769,-1.0451,2.0561;-1.2782,.7311,-1.6067;-.3051,.6808,-1.6799;.9147,-.1149,1.7852;-1.5352,-.1717,-1.332;1.2243,1.4851,1.158;1.6747,2.1149,1.7296;-1.7722,-1.9018,-.7849;-.8192,-2.1078,-.7159;-2.0524,-1.7935,.129;.9685,-2.1174,-.4471;1.4874,-2.9274,-.4261;.9321,-1.7926,.485;-1.2917,2.2519,.6221;-1.3684,1.7081,-.1994;-1.2411,3.1601,.3083; 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 1525 GEPOL Volume 818.9459 GEPOL Surface-area 660.1557 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01019428 392.76225979 -926.77245407 -1518.09860067 591.32614660 -0.06646287 -1064.67455481 530.66436053 2.00630499 35.000007082171 35.000007082171 70.000014164343 -35.077310037544 -3.126187033655 -38.203497071199 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2777 -530.2768 -530.1488 -530.0757 -530.0468 -529.8733 -529.8002 -30.5472 -30.3022 -30.1614 -29.8964 -29.8353 -29.7560 -29.4039 -16.2456 -16.1920 -15.9003 -15.7983 -15.7415 -15.6081 -15.5542 -13.2579 -12.7536 -12.6320 -12.3622 -12.0653 -12.0297 -11.5032 -10.1808 -10.1278 -10.0372 -9.9768 -9.9414 -9.8348 -9.7203 2.7547 4.0612 4.5491 4.9543 5.5559 6.1737 7.2523 7.8669 8.2523 8.8329 9.0929 9.2085 9.2981 9.9647 22.3125 22.5983 22.8241 23.6017 24.0517 24.4424 24.7516 25.1645 25.2627 25.6630 26.0660 26.4890 26.7947 27.3865 27.9171 28.1208 28.3083 28.4187 29.5737 30.0749 30.1912 30.6119 31.2342 31.7063 32.0536 32.5186 32.9935 33.3852 33.7824 34.8877 35.3169 35.6379 37.9810 39.3442 39.7163 45.4880 48.0009 48.0584 48.2262 48.2515 48.2670 48.4054 48.5107 48.5945 48.7079 48.7426 48.8177 48.8576 48.9555 49.0620 49.1765 49.3034 49.4492 49.6413 50.2117 51.0573 51.9224 53.0514 53.4779 53.7798 53.9845 54.7979 56.0299 67.7520 68.2333 68.2920 68.8322 69.7561 69.9704 70.2473 73.8548 73.9825 74.2344 74.4493 74.7735 74.9958 75.5151 685.7906 690.9038 691.5766 693.2936 694.7533 695.2775 696.3717 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.932784 0.448060 0.449907 0.467286 -0.912088 0.459783 -0.943884 0.441790 0.464867 0.447061 -0.901909 0.469091 -0.909966 0.458088 0.458275 -0.901069 0.468648 0.467187 -0.916765 0.459553 0.458869 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9328 0.5519 0.5501 0.5327 8.9121 0.5402 8.9439 0.5582 0.5351 0.5529 8.9019 0.5309 8.9100 0.5419 0.5417 8.9011 0.5314 0.5328 8.9168 0.5404 0.5411 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9328 0.4481 0.4499 0.4673 -0.9121 0.4598 -0.9439 0.4418 0.4649 0.4471 -0.9019 0.4691 -0.9100 0.4581 0.4583 -0.9011 0.4686 0.4672 -0.9168 0.4596 0.4589 1.6034 0.8178 0.8187 0.8070 1.6336 0.7742 1.5945 0.8321 0.8088 0.8268 1.6793 0.7656 1.6293 0.8144 0.7751 1.6813 0.7661 0.8059 1.6261 0.8170 0.7736 1.6034 0.8178 0.8187 0.8070 1.6336 0.7742 1.5945 0.8321 0.8088 0.8268 1.6793 0.7656 1.6293 0.8144 0.7751 1.6813 0.7661 0.8059 1.6261 0.8170 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7153 0.7050 0.1425 0.1026 0.1138 0.6300 0.1728 0.7716 0.6617 0.1674 0.6895 0.6857 0.1712 0.1467 0.1429 0.7628 0.6804 0.7746 0.1323 0.7635 0.6338 0.6466 0.7748 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 19 8 10 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007584513 -533.958591747696 0.52769 0.11827 0.64596 0.21631 -0.09962 0.11669 1.97264 0.28286 2.25550 2.34908 5.97089 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5393,.4485,-1.5078;1.5959,.9039,-.652;1.4647,-.489,-1.2574;.3079,1.8369,1.0207;.6914,-1.0463,2.0093;-.2704,-1.0495,2.0616;-1.2757,.7323,-1.6124;-.3025,.6825,-1.6835;.9187,-.1163,1.7864;-1.5335,-.1688,-1.3329;1.2217,1.4842,1.1563;1.6718,2.1143,1.7277;-1.773,-1.8955,-.7834;-.8203,-2.1028,-.7134;-2.0539,-1.7876,.1304;.9671,-2.1171,-.4462;1.4852,-2.9276,-.4266;.9308,-1.7933,.4864;-1.2943,2.2469,.6196;-1.3697,1.7063,-.2043;-1.2437,3.1567,.3104; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.8167799643 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 3.235e-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 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5393,.4485,-1.5078;1.5959,.9039,-.652;1.4647,-.489,-1.2574;.3079,1.8369,1.0207;.6914,-1.0463,2.0093;-.2704,-1.0495,2.0616;-1.2757,.7323,-1.6124;-.3025,.6825,-1.6835;.9187,-.1163,1.7864;-1.5335,-.1688,-1.3329;1.2217,1.4842,1.1563;1.6718,2.1143,1.7277;-1.773,-1.8955,-.7834;-.8203,-2.1028,-.7134;-2.0539,-1.7876,.1304;.9671,-2.1171,-.4462;1.4852,-2.9276,-.4266;.9308,-1.7933,.4864;-1.2943,2.2469,.6196;-1.3697,1.7063,-.2043;-1.2437,3.1567,.3104; 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 1526 GEPOL Volume 818.7757 GEPOL Surface-area 659.8650 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01019985 392.81677996 -926.82697981 -1518.20942694 591.38244712 -0.06653816 -1064.67417836 530.66397851 2.00630573 35.000003859195 35.000003859195 70.000007718389 -35.077456103620 -3.126244136164 -38.203700239785 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2792 -530.2758 -530.1335 -530.0867 -530.0485 -529.8717 -529.7894 -30.5464 -30.3027 -30.1609 -29.8966 -29.8350 -29.7536 -29.4004 -16.2455 -16.1938 -15.9001 -15.8002 -15.7426 -15.6087 -15.5559 -13.2558 -12.7489 -12.6336 -12.3604 -12.0642 -12.0297 -11.5013 -10.1808 -10.1288 -10.0341 -9.9752 -9.9435 -9.8319 -9.7170 2.7567 4.0632 4.5511 4.9542 5.5569 6.1730 7.2568 7.8694 8.2527 8.8316 9.0961 9.2181 9.2991 9.9698 22.3128 22.5969 22.8263 23.6033 24.0517 24.4411 24.7539 25.1617 25.2599 25.6648 26.0632 26.4846 26.7943 27.3867 27.9169 28.1106 28.3079 28.4205 29.5750 30.0831 30.1865 30.6172 31.2434 31.7147 32.0467 32.5202 32.9940 33.3897 33.7914 34.8920 35.3117 35.6394 37.9818 39.3518 39.7218 45.4940 48.0005 48.0607 48.2302 48.2548 48.2700 48.4082 48.5142 48.5943 48.7074 48.7422 48.8170 48.8583 48.9561 49.0607 49.1816 49.3025 49.4482 49.6387 50.2092 51.0646 51.9259 53.0453 53.4762 53.7790 53.9781 54.7985 56.0261 67.7613 68.2330 68.2977 68.8373 69.7690 69.9661 70.2655 73.8486 73.9881 74.2383 74.4442 74.7994 75.0067 75.5269 685.7937 690.9082 691.5881 693.2976 694.7592 695.2875 696.3847 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.932792 0.448063 0.449909 0.467300 -0.912009 0.459742 -0.944063 0.441822 0.464905 0.447135 -0.901955 0.469060 -0.909954 0.458139 0.458292 -0.901099 0.468675 0.467199 -0.916853 0.459618 0.458866 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9328 0.5519 0.5501 0.5327 8.9120 0.5403 8.9441 0.5582 0.5351 0.5529 8.9020 0.5309 8.9100 0.5419 0.5417 8.9011 0.5313 0.5328 8.9169 0.5404 0.5411 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9328 0.4481 0.4499 0.4673 -0.9120 0.4597 -0.9441 0.4418 0.4649 0.4471 -0.9020 0.4691 -0.9100 0.4581 0.4583 -0.9011 0.4687 0.4672 -0.9169 0.4596 0.4589 1.6035 0.8178 0.8187 0.8070 1.6337 0.7742 1.5944 0.8321 0.8088 0.8268 1.6793 0.7656 1.6294 0.8143 0.7751 1.6812 0.7661 0.8059 1.6260 0.8170 0.7736 1.6035 0.8178 0.8187 0.8070 1.6337 0.7742 1.5944 0.8321 0.8088 0.8268 1.6793 0.7656 1.6294 0.8143 0.7751 1.6812 0.7661 0.8059 1.6260 0.8170 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7151 0.7050 0.1427 0.1028 0.1138 0.6297 0.1730 0.7716 0.6617 0.1674 0.6893 0.6854 0.1715 0.1466 0.1432 0.7629 0.6803 0.7746 0.1324 0.7635 0.6337 0.6462 0.7748 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 19 8 10 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007585070 -533.958562870331 0.52309 0.11764 0.64073 0.21599 -0.10079 0.11519 1.98321 0.28395 2.26716 2.35877 5.99552 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5414,.449,-1.5073;1.5946,.9031,-.6505;1.4641,-.4887,-1.2585;.305,1.8346,1.0175;.7009,-1.0491,2.0118;-.2602,-1.0591,2.0712;-1.2725,.7354,-1.6187;-.2991,.6843,-1.6879;.9198,-.1165,1.7927;-1.5321,-.1656,-1.3399;1.2183,1.4816,1.1564;1.668,2.1134,1.7257;-1.7741,-1.8871,-.7808;-.8221,-2.0977,-.7092;-2.0556,-1.7742,.1328;.9647,-2.1167,-.4457;1.4813,-2.9281,-.4276;.9325,-1.7922,.4868;-1.2978,2.241,.6177;-1.371,1.7005,-.2067;-1.2485,3.151,.3089; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.8824256602 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 3.230e-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 0.005 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5414,.449,-1.5073;1.5946,.9031,-.6505;1.4641,-.4887,-1.2585;.305,1.8346,1.0175;.7009,-1.0491,2.0118;-.2602,-1.0591,2.0712;-1.2725,.7354,-1.6187;-.2991,.6843,-1.6879;.9198,-.1165,1.7927;-1.5321,-.1656,-1.3399;1.2183,1.4816,1.1564;1.668,2.1134,1.7257;-1.7741,-1.8871,-.7808;-.8221,-2.0977,-.7092;-2.0556,-1.7742,.1328;.9647,-2.1167,-.4457;1.4813,-2.9281,-.4276;.9325,-1.7922,.4868;-1.2978,2.241,.6177;-1.371,1.7005,-.2067;-1.2485,3.151,.3089; 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 1525 GEPOL Volume 818.6806 GEPOL Surface-area 659.5748 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01023912 392.88242566 -926.89266478 -1518.34337785 591.45071307 -0.06649418 -1064.67426558 530.66402646 2.00630571 35.000000449556 35.000000449556 70.000000899112 -35.077493340188 -3.126315543578 -38.203808883766 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2765 -530.2760 -530.1437 -530.0798 -530.0450 -529.8713 -529.7935 -30.5481 -30.3019 -30.1617 -29.8943 -29.8340 -29.7552 -29.3984 -16.2459 -16.1932 -15.9056 -15.7972 -15.7401 -15.6080 -15.5568 -13.2562 -12.7504 -12.6337 -12.3627 -12.0632 -12.0294 -11.5007 -10.1795 -10.1278 -10.0382 -9.9750 -9.9405 -9.8315 -9.7161 2.7600 4.0666 4.5533 4.9530 5.5556 6.1724 7.2627 7.8743 8.2478 8.8325 9.0997 9.2220 9.3042 9.9775 22.3108 22.5955 22.8233 23.6036 24.0515 24.4405 24.7531 25.1589 25.2587 25.6633 26.0590 26.4827 26.7887 27.3902 27.9181 28.1052 28.3100 28.4179 29.5810 30.0903 30.1844 30.6208 31.2428 31.7217 32.0402 32.5221 33.0049 33.3999 33.7973 34.8947 35.3096 35.6342 37.9883 39.3458 39.7480 45.4989 48.0064 48.0596 48.2280 48.2561 48.2687 48.4048 48.5138 48.5934 48.7076 48.7427 48.8181 48.8599 48.9568 49.0596 49.1832 49.3011 49.4537 49.6411 50.1992 51.0694 51.9269 53.0347 53.4733 53.7754 53.9688 54.8025 56.0209 67.7614 68.2324 68.3202 68.8402 69.7830 69.9693 70.2712 73.8562 73.9895 74.2529 74.4325 74.8194 75.0246 75.5354 685.7940 690.9210 691.5941 693.3068 694.7707 695.2923 696.3941 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.932822 0.448085 0.449849 0.467398 -0.912037 0.459816 -0.944272 0.441879 0.465008 0.447346 -0.901947 0.469012 -0.909914 0.458168 0.458285 -0.901189 0.468665 0.467207 -0.916983 0.459587 0.458858 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9328 0.5519 0.5502 0.5326 8.9120 0.5402 8.9443 0.5581 0.5350 0.5527 8.9019 0.5310 8.9099 0.5418 0.5417 8.9012 0.5313 0.5328 8.9170 0.5404 0.5411 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9328 0.4481 0.4498 0.4674 -0.9120 0.4598 -0.9443 0.4419 0.4650 0.4473 -0.9019 0.4690 -0.9099 0.4582 0.4583 -0.9012 0.4687 0.4672 -0.9170 0.4596 0.4589 1.6035 0.8179 0.8187 0.8070 1.6338 0.7741 1.5944 0.8321 0.8086 0.8266 1.6794 0.7656 1.6295 0.8143 0.7751 1.6811 0.7661 0.8060 1.6259 0.8170 0.7737 1.6035 0.8179 0.8187 0.8070 1.6338 0.7741 1.5944 0.8321 0.8086 0.8266 1.6794 0.7656 1.6295 0.8143 0.7751 1.6811 0.7661 0.8060 1.6259 0.8170 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7148 0.7051 0.1428 0.1031 0.1137 0.6294 0.1733 0.7716 0.6616 0.1677 0.6891 0.6849 0.1721 0.1466 0.1435 0.7629 0.6800 0.7746 0.1325 0.7635 0.6335 0.6457 0.7748 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 19 8 10 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007585278 -533.958567199033 0.51183 0.11712 0.62895 0.21332 -0.10161 0.11172 1.98807 0.28449 2.27256 2.36063 6.00024 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5414,.449,-1.5073;1.5946,.9031,-.6505;1.4641,-.4887,-1.2585;.305,1.8346,1.0175;.7009,-1.0491,2.0118;-.2602,-1.0591,2.0712;-1.2725,.7354,-1.6187;-.2991,.6843,-1.6879;.9198,-.1165,1.7927;-1.5321,-.1656,-1.3399;1.2183,1.4816,1.1564;1.668,2.1134,1.7257;-1.7741,-1.8871,-.7808;-.8221,-2.0977,-.7092;-2.0556,-1.7742,.1328;.9647,-2.1167,-.4457;1.4813,-2.9281,-.4276;.9325,-1.7922,.4868;-1.2978,2.241,.6177;-1.371,1.7005,-.2067;-1.2485,3.151,.3089; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.8824256602 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 3.230e-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 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.5414,.449,-1.5073;1.5946,.9031,-.6505;1.4641,-.4887,-1.2585;.305,1.8346,1.0175;.7009,-1.0491,2.0118;-.2602,-1.0591,2.0712;-1.2725,.7354,-1.6187;-.2991,.6843,-1.6879;.9198,-.1165,1.7927;-1.5321,-.1656,-1.3399;1.2183,1.4816,1.1564;1.668,2.1134,1.7257;-1.7741,-1.8871,-.7808;-.8221,-2.0977,-.7092;-2.0556,-1.7742,.1328;.9647,-2.1167,-.4457;1.4813,-2.9281,-.4276;.9325,-1.7922,.4868;-1.2978,2.241,.6177;-1.371,1.7005,-.2067;-1.2485,3.151,.3089; 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 1525 GEPOL Volume 818.6806 GEPOL Surface-area 659.5748 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01029178 392.88242566 -926.89271744 -1518.34379175 591.45107431 -0.06649617 -1064.67466413 530.66437235 2.00630515 35.000000441085 35.000000441085 70.000000882170 -35.077440347987 -3.126315850126 -38.203756198112 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2773 -530.2746 -530.1369 -530.0869 -530.0480 -529.8731 -529.7939 -30.5479 -30.3024 -30.1621 -29.8953 -29.8346 -29.7546 -29.3990 -16.2459 -16.1934 -15.9042 -15.7983 -15.7414 -15.6084 -15.5573 -13.2562 -12.7508 -12.6347 -12.3625 -12.0639 -12.0300 -11.5008 -10.1788 -10.1282 -10.0366 -9.9757 -9.9425 -9.8320 -9.7163 2.7599 4.0665 4.5533 4.9529 5.5555 6.1725 7.2621 7.8737 8.2479 8.8321 9.0994 9.2215 9.3041 9.9773 22.3107 22.5953 22.8233 23.6032 24.0512 24.4401 24.7531 25.1587 25.2589 25.6630 26.0581 26.4824 26.7887 27.3898 27.9180 28.1054 28.3096 28.4174 29.5805 30.0902 30.1842 30.6206 31.2425 31.7215 32.0401 32.5215 33.0050 33.3998 33.7973 34.8945 35.3093 35.6343 37.9881 39.3452 39.7479 45.4986 48.0052 48.0597 48.2278 48.2558 48.2690 48.4047 48.5139 48.5936 48.7076 48.7422 48.8172 48.8598 48.9564 49.0589 49.1837 49.3004 49.4531 49.6404 50.1990 51.0695 51.9264 53.0348 53.4731 53.7751 53.9683 54.8027 56.0201 67.7603 68.2318 68.3212 68.8397 69.7829 69.9693 70.2710 73.8553 73.9888 74.2527 74.4328 74.8189 75.0248 75.5350 685.7936 690.9189 691.5947 693.3047 694.7692 695.2945 696.3931 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.932855 0.448095 0.449855 0.467405 -0.911936 0.459801 -0.944292 0.441897 0.464953 0.447385 -0.901936 0.469007 -0.910004 0.458207 0.458312 -0.901189 0.468675 0.467180 -0.917035 0.459594 0.458881 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9329 0.5519 0.5501 0.5326 8.9119 0.5402 8.9443 0.5581 0.5350 0.5526 8.9019 0.5310 8.9100 0.5418 0.5417 8.9012 0.5313 0.5328 8.9170 0.5404 0.5411 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9329 0.4481 0.4499 0.4674 -0.9119 0.4598 -0.9443 0.4419 0.4650 0.4474 -0.9019 0.4690 -0.9100 0.4582 0.4583 -0.9012 0.4687 0.4672 -0.9170 0.4596 0.4589 1.6035 0.8179 0.8187 0.8070 1.6339 0.7741 1.5944 0.8321 0.8087 0.8266 1.6795 0.7656 1.6294 0.8142 0.7751 1.6811 0.7661 0.8060 1.6258 0.8170 0.7736 1.6035 0.8179 0.8187 0.8070 1.6339 0.7741 1.5944 0.8321 0.8087 0.8266 1.6795 0.7656 1.6294 0.8142 0.7751 1.6811 0.7661 0.8060 1.6258 0.8170 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7147 0.7051 0.1428 0.1032 0.1137 0.6293 0.1733 0.7716 0.6617 0.1677 0.6891 0.6848 0.1721 0.1466 0.1435 0.7629 0.6799 0.7746 0.1326 0.7635 0.6334 0.6457 0.7748 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 19 8 10 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007585278 -533.958619854091 0.51183 0.11710 0.62893 0.21332 -0.10178 0.11155 1.98807 0.28449 2.27256 2.36062 6.00021