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:-1.2375,1.9229,-.4784;-.3885,1.8638,.0267;-1.9133,2.0501,.1959;1.9195,1.1617,-2.1134;-2.1904,-.9635,1.6041;-2.0985,-.9441,.6336;-1.552,-.6516,-1.0818;-2.1412,-.7659,-1.8339;-2.4256,-.0583,1.831;-1.4571,.3268,-.9479;2.4233,.6954,-1.4395;1.9661,-.1666,-1.3507;.9942,-1.5936,-.9521;.065,-1.313,-1.1013;1.1115,-2.3987,-1.4657;.6035,-.9275,1.893;.847,-1.3347,1.0486;-.374,-.9497,1.885;1.0855,1.6254,.8411;1.6389,1.3747,.0748;.9155,.773,1.2923; 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 394.9766916452 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 3.220e-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 0.010 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:-1.2375,1.9229,-.4784;-.3885,1.8638,.0267;-1.9133,2.0501,.1959;1.9195,1.1617,-2.1134;-2.1904,-.9635,1.6041;-2.0985,-.9441,.6336;-1.552,-.6516,-1.0818;-2.1412,-.7659,-1.8339;-2.4256,-.0583,1.831;-1.4571,.3268,-.9479;2.4233,.6954,-1.4395;1.9661,-.1666,-1.3507;.9942,-1.5936,-.9521;.065,-1.313,-1.1013;1.1115,-2.3987,-1.4657;.6035,-.9275,1.893;.847,-1.3347,1.0486;-.374,-.9497,1.885;1.0855,1.6254,.8411;1.6389,1.3747,.0748;.9155,.773,1.2923; 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 1540 GEPOL Volume 821.1704 GEPOL Surface-area 665.2371 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00988534 394.97669165 -928.98657698 -1522.37943694 593.39285995 -0.07177119 -1064.67668645 530.66680111 2.00629978 34.999988972338 34.999988972338 69.999977944676 -35.077348953926 -3.126058439465 -38.203407393391 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 -530.3579 -530.2930 -530.1059 -530.0814 -530.0126 -529.8746 -529.7955 -30.5873 -30.2331 -30.1187 -30.0879 -29.8340 -29.6586 -29.4156 -16.3892 -16.0890 -15.8675 -15.8067 -15.7811 -15.5985 -15.5579 -13.1660 -12.8593 -12.5355 -12.2964 -12.1156 -12.0751 -11.5845 -10.2599 -10.1072 -10.0136 -9.9767 -9.9277 -9.8156 -9.7017 2.7434 3.9930 4.6301 5.0356 5.6190 5.9905 7.2921 7.8106 8.0963 8.7425 8.9326 9.3922 9.5078 9.8256 22.2873 22.3444 23.0826 23.2961 23.9968 24.5883 24.9721 25.3075 25.5800 25.7787 25.9479 26.4373 26.7651 27.2248 27.7574 27.9314 28.4740 28.8699 29.1957 29.6207 30.7140 30.7781 31.1539 31.4321 32.1507 32.5896 32.8042 33.1649 33.9625 34.6355 35.0039 36.9790 37.2914 38.0994 39.8111 46.7755 47.9214 47.9685 48.1492 48.2710 48.3655 48.4343 48.4712 48.5749 48.6909 48.7224 48.8441 48.8654 48.9363 49.0273 49.2066 49.3913 49.4644 49.5861 50.7588 50.9305 51.1683 51.8334 53.5466 54.0629 54.1251 55.2539 55.8368 67.6344 68.3037 68.4899 68.7417 69.4073 70.2720 70.4966 73.6039 73.7352 74.1809 74.2938 75.0036 75.1129 75.6947 687.1062 688.9768 691.2428 694.0306 694.7594 695.2155 696.5563 -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 -0.917754 0.459035 0.459525 0.456172 -0.907999 0.457659 -0.900262 0.471336 0.457982 0.472129 -0.913806 0.458867 -0.899201 0.471224 0.468572 -0.931528 0.445347 0.446631 -0.944608 0.446351 0.444328 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 8.9178 0.5410 0.5405 0.5438 8.9080 0.5423 8.9003 0.5287 0.5420 0.5279 8.9138 0.5411 8.8992 0.5288 0.5314 8.9315 0.5547 0.5534 8.9446 0.5536 0.5557 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 -0.9178 0.4590 0.4595 0.4562 -0.9080 0.4577 -0.9003 0.4713 0.4580 0.4721 -0.9138 0.4589 -0.8992 0.4712 0.4686 -0.9315 0.4453 0.4466 -0.9446 0.4464 0.4443 1.6257 0.8189 0.7742 0.7764 1.6314 0.8137 1.6889 0.7635 0.7761 0.8016 1.6231 0.8139 1.6777 0.7991 0.7660 1.6040 0.8169 0.8273 1.5964 0.8266 0.8311 1.6257 0.8189 0.7742 0.7764 1.6314 0.8137 1.6889 0.7635 0.7761 0.8016 1.6231 0.8139 1.6777 0.7991 0.7660 1.6040 0.8169 0.8273 1.5964 0.8266 0.8311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6396 0.7722 0.1774 0.1791 0.7774 0.6850 0.7743 0.1414 0.1268 0.7610 0.6197 0.1420 0.6741 0.1431 0.1381 0.6516 0.7640 0.7263 0.6877 0.1485 0.6856 0.6827 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007737626 -533.958632721139 -2.15393 -0.23039 -2.38432 -0.49597 -0.18366 -0.67963 -2.16223 -0.30077 -2.46299 3.49474 8.88292 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:-1.2407,1.9255,-.4759;-.3903,1.8643,.0269;-1.9145,2.0431,.2017;1.9247,1.1589,-2.1164;-2.191,-.9619,1.6065;-2.0998,-.9482,.6346;-1.5516,-.6505,-1.0823;-2.1393,-.764,-1.8358;-2.424,-.0549,1.8285;-1.4558,.3279,-.9481;2.4244,.6938,-1.4386;1.9658,-.1674,-1.3503;.994,-1.5935,-.9515;.0655,-1.3114,-1.1029;1.1115,-2.3985,-1.4649;.6032,-.9253,1.8917;.8465,-1.3358,1.0486;-.3741,-.9513,1.8853;1.0852,1.6264,.8399;1.6377,1.3748,.0731;.9145,.7743,1.2912; 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 394.9442469542 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 3.228e-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:-1.2407,1.9255,-.4759;-.3903,1.8643,.0269;-1.9145,2.0431,.2017;1.9247,1.1589,-2.1164;-2.191,-.9619,1.6065;-2.0998,-.9482,.6346;-1.5516,-.6505,-1.0823;-2.1393,-.764,-1.8358;-2.424,-.0549,1.8285;-1.4558,.3279,-.9481;2.4244,.6938,-1.4386;1.9658,-.1674,-1.3503;.994,-1.5935,-.9515;.0655,-1.3114,-1.1029;1.1115,-2.3985,-1.4649;.6032,-.9253,1.8917;.8465,-1.3358,1.0486;-.3741,-.9513,1.8853;1.0852,1.6264,.8399;1.6377,1.3748,.0731;.9145,.7743,1.2912; 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 1541 GEPOL Volume 821.2876 GEPOL Surface-area 665.3978 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00982127 394.94424695 -928.95406822 -1522.31162943 593.35756121 -0.07189188 -1064.67303078 530.66320951 2.00630647 34.999992052198 34.999992052198 69.999984104395 -35.077070374393 -3.126018336050 -38.203088710443 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 -530.3571 -530.2931 -530.0967 -530.0774 -530.0125 -529.8790 -529.7934 -30.5852 -30.2320 -30.1147 -30.0852 -29.8332 -29.6574 -29.4149 -16.3863 -16.0869 -15.8643 -15.8049 -15.7731 -15.5975 -15.5563 -13.1637 -12.8615 -12.5327 -12.2965 -12.1131 -12.0786 -11.5852 -10.2581 -10.1082 -10.0104 -9.9739 -9.9271 -9.8154 -9.7007 2.7406 3.9873 4.6304 5.0364 5.6231 5.9966 7.2988 7.7975 8.0995 8.7285 8.9354 9.3923 9.5093 9.8164 22.2851 22.3457 23.0784 23.2946 23.9959 24.5894 24.9769 25.3040 25.5832 25.7729 25.9440 26.4460 26.7661 27.2267 27.7557 27.9374 28.4810 28.8728 29.1999 29.6221 30.7016 30.7776 31.1529 31.4341 32.1487 32.5853 32.8015 33.1632 33.9681 34.6406 35.0272 36.9729 37.3054 38.0787 39.8021 46.7734 47.9246 47.9706 48.1471 48.2716 48.3649 48.4360 48.4710 48.5741 48.6918 48.7235 48.8439 48.8671 48.9377 49.0322 49.2027 49.3933 49.4640 49.5831 50.7544 50.9327 51.1654 51.8372 53.5470 54.0635 54.1272 55.2476 55.8295 67.5718 68.2974 68.5002 68.7347 69.4092 70.2738 70.4996 73.5759 73.7055 74.1827 74.2900 74.9964 75.1271 75.6463 687.1000 688.9797 691.2263 694.0304 694.7563 695.2051 696.5553 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 -0.917746 0.458945 0.459498 0.456165 -0.907799 0.457622 -0.900164 0.471348 0.458000 0.471977 -0.913839 0.458896 -0.899145 0.471237 0.468569 -0.931518 0.445393 0.446608 -0.944743 0.446361 0.444335 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 8.9177 0.5411 0.5405 0.5438 8.9078 0.5424 8.9002 0.5287 0.5420 0.5280 8.9138 0.5411 8.8991 0.5288 0.5314 8.9315 0.5546 0.5534 8.9447 0.5536 0.5557 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 -0.9177 0.4589 0.4595 0.4562 -0.9078 0.4576 -0.9002 0.4713 0.4580 0.4720 -0.9138 0.4589 -0.8991 0.4712 0.4686 -0.9315 0.4454 0.4466 -0.9447 0.4464 0.4443 1.6258 0.8190 0.7742 0.7764 1.6317 0.8136 1.6890 0.7635 0.7761 0.8018 1.6231 0.8139 1.6779 0.7991 0.7660 1.6041 0.8168 0.8273 1.5962 0.8266 0.8311 1.6258 0.8190 0.7742 0.7764 1.6317 0.8136 1.6890 0.7635 0.7761 0.8018 1.6231 0.8139 1.6779 0.7991 0.7660 1.6041 0.8168 0.8273 1.5962 0.8266 0.8311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6397 0.7722 0.1773 0.1791 0.7774 0.6853 0.7742 0.1415 0.1264 0.7610 0.6200 0.1420 0.6739 0.1431 0.1382 0.6516 0.7640 0.7262 0.6878 0.1486 0.6855 0.6827 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007737748 -533.958567413664 -2.14608 -0.23035 -2.37643 -0.51379 -0.18593 -0.69972 -2.17075 -0.30078 -2.47153 3.49935 8.89465 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:-1.2422,1.9247,-.4735;-.3931,1.8632,.0316;-1.9166,2.0446,.2028;1.9249,1.1571,-2.1161;-2.1905,-.9623,1.6062;-2.1013,-.9442,.6339;-1.5501,-.6508,-1.0843;-2.1377,-.7644,-1.8379;-2.4255,-.0566,1.8321;-1.4579,.3274,-.9477;2.4266,.6924,-1.4396;1.9688,-.1691,-1.3501;.995,-1.5929,-.9523;.0658,-1.3121,-1.1021;1.1124,-2.3985,-1.4647;.6035,-.9268,1.8922;.8451,-1.3334,1.0465;-.3738,-.9459,1.8842;1.0853,1.6258,.8389;1.6376,1.3747,.0715;.9157,.7735,1.29; 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 394.9120254300 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 3.226e-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:-1.2422,1.9247,-.4735;-.3931,1.8632,.0316;-1.9166,2.0446,.2028;1.9249,1.1571,-2.1161;-2.1905,-.9623,1.6062;-2.1013,-.9442,.6339;-1.5501,-.6508,-1.0843;-2.1377,-.7644,-1.8379;-2.4255,-.0566,1.8321;-1.4579,.3274,-.9477;2.4266,.6924,-1.4396;1.9688,-.1691,-1.3501;.995,-1.5929,-.9523;.0658,-1.3121,-1.1021;1.1124,-2.3985,-1.4647;.6035,-.9268,1.8922;.8451,-1.3334,1.0465;-.3738,-.9459,1.8842;1.0853,1.6258,.8389;1.6376,1.3747,.0715;.9157,.7735,1.29; 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 1541 GEPOL Volume 821.2596 GEPOL Surface-area 665.2923 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00986001 394.91202543 -928.92188544 -1522.24429232 593.32240688 -0.07200829 -1064.67299274 530.66313274 2.00630669 34.999989860061 34.999989860061 69.999979720121 -35.076904524213 -3.125999028112 -38.202903552325 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 -530.3612 -530.2939 -530.1137 -530.0797 -530.0099 -529.8685 -529.7982 -30.5867 -30.2328 -30.1170 -30.0865 -29.8319 -29.6590 -29.4156 -16.3877 -16.0896 -15.8632 -15.8047 -15.7717 -15.5944 -15.5573 -13.1661 -12.8602 -12.5346 -12.2971 -12.1174 -12.0776 -11.5859 -10.2614 -10.1078 -10.0134 -9.9756 -9.9262 -9.8150 -9.7035 2.7403 3.9876 4.6305 5.0367 5.6231 5.9901 7.2979 7.7955 8.1000 8.7214 8.9400 9.3921 9.5091 9.8165 22.2834 22.3515 23.0814 23.2922 23.9969 24.5867 24.9790 25.3068 25.5856 25.7758 25.9490 26.4423 26.7648 27.2326 27.7552 27.9359 28.4762 28.8687 29.2019 29.6185 30.6929 30.7776 31.1541 31.4371 32.1494 32.5863 32.8026 33.1640 33.9664 34.6319 35.0115 36.9685 37.2900 38.1121 39.8156 46.7682 47.9254 47.9666 48.1467 48.2696 48.3636 48.4344 48.4720 48.5759 48.6914 48.7226 48.8451 48.8668 48.9383 49.0297 49.2114 49.3917 49.4671 49.5885 50.7611 50.9259 51.1615 51.8274 53.5459 54.0667 54.1230 55.2522 55.8382 67.5843 68.3037 68.5036 68.7538 69.4105 70.2727 70.4892 73.5616 73.7011 74.1655 74.3002 74.9986 75.1135 75.6686 687.0968 688.9802 691.2230 694.0392 694.7682 695.1973 696.5526 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 -0.917741 0.458963 0.459426 0.456150 -0.907746 0.457670 -0.900156 0.471370 0.458042 0.471955 -0.913923 0.458893 -0.899159 0.471289 0.468593 -0.931617 0.445364 0.446565 -0.944596 0.446322 0.444337 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 8.9177 0.5410 0.5406 0.5439 8.9077 0.5423 8.9002 0.5286 0.5420 0.5280 8.9139 0.5411 8.8992 0.5287 0.5314 8.9316 0.5546 0.5534 8.9446 0.5537 0.5557 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 -0.9177 0.4590 0.4594 0.4561 -0.9077 0.4577 -0.9002 0.4714 0.4580 0.4720 -0.9139 0.4589 -0.8992 0.4713 0.4686 -0.9316 0.4454 0.4466 -0.9446 0.4463 0.4443 1.6258 0.8189 0.7743 0.7764 1.6319 0.8135 1.6889 0.7635 0.7761 0.8018 1.6229 0.8139 1.6779 0.7990 0.7659 1.6039 0.8169 0.8273 1.5964 0.8266 0.8311 1.6258 0.8189 0.7743 0.7764 1.6319 0.8135 1.6889 0.7635 0.7761 0.8018 1.6229 0.8139 1.6779 0.7990 0.7659 1.6039 0.8169 0.8273 1.5964 0.8266 0.8311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6397 0.7723 0.1772 0.1791 0.7774 0.6854 0.7742 0.1415 0.1262 0.7610 0.6201 0.1422 0.6739 0.1431 0.1383 0.6514 0.7639 0.7261 0.6878 0.1485 0.6856 0.6827 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007737099 -533.958615168887 -2.15651 -0.23159 -2.38810 -0.50264 -0.18548 -0.68812 -2.16513 -0.30037 -2.46550 3.50075 8.89820 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:-1.2449,1.924,-.4714;-.3936,1.8652,.0303;-1.917,2.0433,.2076;1.9273,1.1563,-2.1163;-2.1918,-.9615,1.6066;-2.1006,-.9444,.6347;-1.5501,-.6511,-1.0845;-2.1375,-.7643,-1.8383;-2.4249,-.0549,1.831;-1.457,.3269,-.9483;2.4279,.691,-1.4393;1.9693,-.1702,-1.3505;.9949,-1.5929,-.9519;.066,-1.3115,-1.1023;1.1126,-2.398,-1.4651;.6027,-.9246,1.8909;.846,-1.3332,1.0467;-.3746,-.9493,1.8837;1.0846,1.6265,.8373;1.6381,1.3744,.0712;.9143,.7746,1.2891; 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 394.9240220660 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 3.227e-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 0.004 sec Total time needed 0.009 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:-1.2449,1.924,-.4714;-.3936,1.8652,.0303;-1.917,2.0433,.2076;1.9273,1.1563,-2.1163;-2.1918,-.9615,1.6066;-2.1006,-.9444,.6347;-1.5501,-.6511,-1.0845;-2.1375,-.7643,-1.8383;-2.4249,-.0549,1.831;-1.457,.3269,-.9483;2.4279,.691,-1.4393;1.9693,-.1702,-1.3505;.9949,-1.5929,-.9519;.066,-1.3115,-1.1023;1.1126,-2.398,-1.4651;.6027,-.9246,1.8909;.846,-1.3332,1.0467;-.3746,-.9493,1.8837;1.0846,1.6265,.8373;1.6381,1.3744,.0712;.9143,.7746,1.2891; 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 1540 GEPOL Volume 821.2679 GEPOL Surface-area 665.3837 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00989839 394.92402207 -928.93392046 -1522.27159972 593.33767927 -0.07187026 -1064.67410970 530.66421131 2.00630472 34.999992087222 34.999992087222 69.999984174444 -35.076915257581 -3.126009052833 -38.202924310414 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 -530.3587 -530.2914 -530.1135 -530.0760 -530.0100 -529.8839 -529.7956 -30.5864 -30.2322 -30.1162 -30.0884 -29.8328 -29.6600 -29.4152 -16.3878 -16.0892 -15.8608 -15.8038 -15.7733 -15.5979 -15.5561 -13.1666 -12.8620 -12.5357 -12.2973 -12.1171 -12.0780 -11.5852 -10.2611 -10.1071 -10.0134 -9.9770 -9.9257 -9.8173 -9.7015 2.7406 3.9855 4.6307 5.0368 5.6237 5.9939 7.2996 7.7942 8.1003 8.7242 8.9373 9.3933 9.5103 9.8172 22.2839 22.3492 23.0806 23.2905 23.9951 24.5864 24.9774 25.3037 25.5879 25.7724 25.9427 26.4474 26.7668 27.2302 27.7536 27.9381 28.4821 28.8698 29.2008 29.6218 30.6905 30.7757 31.1557 31.4399 32.1499 32.5827 32.8024 33.1641 33.9742 34.6354 35.0225 36.9718 37.2863 38.0932 39.8068 46.7630 47.9212 47.9673 48.1462 48.2695 48.3634 48.4350 48.4722 48.5735 48.6890 48.7218 48.8455 48.8670 48.9368 49.0315 49.2049 49.3896 49.4657 49.5843 50.7625 50.9284 51.1734 51.8313 53.5471 54.0640 54.1299 55.2506 55.8323 67.5760 68.3004 68.5059 68.7379 69.4122 70.2741 70.4939 73.5509 73.7092 74.1721 74.2986 75.0085 75.1221 75.6596 687.0968 688.9798 691.2219 694.0367 694.7568 695.1997 696.5504 -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 -0.917714 0.458907 0.459444 0.456111 -0.907655 0.457529 -0.900135 0.471370 0.458114 0.471947 -0.913966 0.458942 -0.899163 0.471306 0.468601 -0.931590 0.445388 0.446610 -0.944639 0.446255 0.444338 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 8.9177 0.5411 0.5406 0.5439 8.9077 0.5425 8.9001 0.5286 0.5419 0.5281 8.9140 0.5411 8.8992 0.5287 0.5314 8.9316 0.5546 0.5534 8.9446 0.5537 0.5557 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 -0.9177 0.4589 0.4594 0.4561 -0.9077 0.4575 -0.9001 0.4714 0.4581 0.4719 -0.9140 0.4589 -0.8992 0.4713 0.4686 -0.9316 0.4454 0.4466 -0.9446 0.4463 0.4443 1.6258 0.8189 0.7743 0.7764 1.6319 0.8136 1.6889 0.7635 0.7760 0.8018 1.6229 0.8139 1.6780 0.7990 0.7659 1.6040 0.8169 0.8273 1.5963 0.8267 0.8311 1.6258 0.8189 0.7743 0.7764 1.6319 0.8136 1.6889 0.7635 0.7760 0.8018 1.6229 0.8139 1.6780 0.7990 0.7659 1.6040 0.8169 0.8273 1.5963 0.8267 0.8311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6398 0.7722 0.1771 0.1790 0.7775 0.6856 0.7741 0.1414 0.1261 0.7610 0.6202 0.1422 0.6738 0.1431 0.1384 0.6513 0.7639 0.7261 0.6878 0.1486 0.6857 0.6826 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007737264 -533.958647762243 -2.14606 -0.23154 -2.37760 -0.50608 -0.18655 -0.69264 -2.16583 -0.29950 -2.46533 3.49437 8.88198 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:-1.2483,1.9261,-.4669;-.3967,1.8644,.0338;-1.9205,2.0364,.2138;1.9342,1.1522,-2.12;-2.1912,-.9592,1.6078;-2.1022,-.9475,.6358;-1.5495,-.6502,-1.0848;-2.1352,-.7632,-1.84;-2.4252,-.0518,1.8274;-1.4572,.3278,-.9481;2.4302,.6891,-1.4382;1.9705,-.1717,-1.3494;.9949,-1.5925,-.9515;.0668,-1.3095,-1.1043;1.1125,-2.398,-1.4641;.6035,-.9241,1.8893;.8439,-1.334,1.045;-.3739,-.9459,1.884;1.0844,1.6271,.8362;1.6355,1.3759,.0681;.9155,.7747,1.2874; 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 394.9229572484 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.234e-02 Time for diagonalization 0.005 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:-1.2483,1.9261,-.4669;-.3967,1.8644,.0338;-1.9205,2.0364,.2138;1.9342,1.1522,-2.12;-2.1912,-.9592,1.6078;-2.1022,-.9475,.6358;-1.5495,-.6502,-1.0848;-2.1352,-.7632,-1.84;-2.4252,-.0518,1.8274;-1.4572,.3278,-.9481;2.4302,.6891,-1.4382;1.9705,-.1717,-1.3494;.9949,-1.5925,-.9515;.0668,-1.3095,-1.1043;1.1125,-2.398,-1.4641;.6035,-.9241,1.8893;.8439,-1.334,1.045;-.3739,-.9459,1.884;1.0844,1.6271,.8362;1.6355,1.3759,.0681;.9155,.7747,1.2874; 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 1538 GEPOL Volume 821.3155 GEPOL Surface-area 665.4160 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00985596 394.92295725 -928.93281321 -1522.26713473 593.33432152 -0.07209215 -1064.67271869 530.66286273 2.00630719 34.999993300984 34.999993300984 69.999986601968 -35.076887044247 -3.125999568752 -38.202886612999 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 -530.3597 -530.2966 -530.1188 -530.0717 -530.0069 -529.8697 -529.7946 -30.5862 -30.2326 -30.1156 -30.0881 -29.8306 -29.6593 -29.4134 -16.3865 -16.0896 -15.8576 -15.8018 -15.7751 -15.5945 -15.5559 -13.1644 -12.8613 -12.5361 -12.2975 -12.1162 -12.0779 -11.5857 -10.2603 -10.1097 -10.0128 -9.9757 -9.9231 -9.8147 -9.7013 2.7383 3.9785 4.6319 5.0396 5.6260 5.9983 7.3095 7.7872 8.1038 8.7179 8.9442 9.3920 9.5116 9.8119 22.2852 22.3503 23.0754 23.2907 23.9942 24.5819 24.9808 25.3039 25.5921 25.7705 25.9424 26.4530 26.7674 27.2313 27.7527 27.9398 28.4849 28.8712 29.2068 29.6252 30.6807 30.7795 31.1556 31.4454 32.1468 32.5778 32.8036 33.1643 33.9767 34.6361 35.0388 36.9622 37.2940 38.1014 39.8102 46.7604 47.9212 47.9690 48.1475 48.2710 48.3640 48.4362 48.4725 48.5739 48.6864 48.7233 48.8449 48.8678 48.9401 49.0357 49.2068 49.3870 49.4658 49.5863 50.7639 50.9306 51.1659 51.8337 53.5483 54.0672 54.1324 55.2451 55.8349 67.5342 68.3034 68.5177 68.7311 69.4082 70.2733 70.4914 73.5500 73.6945 74.1748 74.3000 74.9984 75.1268 75.6261 687.0906 688.9836 691.2159 694.0378 694.7648 695.1888 696.5539 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 -0.917781 0.458862 0.459414 0.456082 -0.907441 0.457425 -0.900046 0.471355 0.458225 0.471805 -0.914026 0.458976 -0.899100 0.471355 0.468644 -0.931604 0.445401 0.446589 -0.944725 0.446229 0.444361 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 8.9178 0.5411 0.5406 0.5439 8.9074 0.5426 8.9000 0.5286 0.5418 0.5282 8.9140 0.5410 8.8991 0.5286 0.5314 8.9316 0.5546 0.5534 8.9447 0.5538 0.5556 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 -0.9178 0.4589 0.4594 0.4561 -0.9074 0.4574 -0.9000 0.4714 0.4582 0.4718 -0.9140 0.4590 -0.8991 0.4714 0.4686 -0.9316 0.4454 0.4466 -0.9447 0.4462 0.4444 1.6257 0.8190 0.7744 0.7764 1.6322 0.8136 1.6890 0.7635 0.7760 0.8020 1.6228 0.8138 1.6782 0.7990 0.7659 1.6040 0.8169 0.8273 1.5962 0.8267 0.8311 1.6257 0.8190 0.7744 0.7764 1.6322 0.8136 1.6890 0.7635 0.7760 0.8020 1.6228 0.8138 1.6782 0.7990 0.7659 1.6040 0.8169 0.8273 1.5962 0.8267 0.8311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6399 0.7722 0.1769 0.1790 0.7775 0.6861 0.7740 0.1413 0.1256 0.7611 0.6206 0.1423 0.6736 0.1431 0.1385 0.6512 0.7639 0.7259 0.6879 0.1487 0.6857 0.6825 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007738294 -533.958593447122 -2.14722 -0.23230 -2.37952 -0.51849 -0.18878 -0.70727 -2.17608 -0.29906 -2.47515 3.50552 8.91033 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:-1.2487,1.9255,-.4669;-.3964,1.8644,.0328;-1.92,2.0374,.2141;1.9322,1.1529,-2.1187;-2.1922,-.9597,1.607;-2.1031,-.9449,.635;-1.5492,-.6505,-1.0857;-2.1351,-.7634,-1.8407;-2.4241,-.0525,1.8298;-1.4587,.3275,-.9473;2.431,.689,-1.4395;1.9714,-.1717,-1.3495;.9953,-1.5922,-.9519;.0664,-1.3108,-1.1029;1.113,-2.3981,-1.4638;.6029,-.9235,1.8895;.8455,-1.3322,1.0451;-.3743,-.9475,1.8828;1.0847,1.627,.8353;1.6373,1.374,.069;.9139,.7755,1.2877; 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 394.9024144544 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 3.231e-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:-1.2487,1.9255,-.4669;-.3964,1.8644,.0328;-1.92,2.0374,.2141;1.9322,1.1529,-2.1187;-2.1922,-.9597,1.607;-2.1031,-.9449,.635;-1.5492,-.6505,-1.0857;-2.1351,-.7634,-1.8407;-2.4241,-.0525,1.8298;-1.4587,.3275,-.9473;2.431,.689,-1.4395;1.9714,-.1717,-1.3495;.9953,-1.5922,-.9519;.0664,-1.3108,-1.1029;1.113,-2.3981,-1.4638;.6029,-.9235,1.8895;.8455,-1.3322,1.0451;-.3743,-.9475,1.8828;1.0847,1.627,.8353;1.6373,1.374,.069;.9139,.7755,1.2877; 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 1539 GEPOL Volume 821.3156 GEPOL Surface-area 665.4300 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00989811 394.90241445 -928.91231257 -1522.22316622 593.31085365 -0.07203600 -1064.67351839 530.66362028 2.00630584 34.999993658059 34.999993658059 69.999987316118 -35.076843731450 -3.125987261367 -38.202830992816 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 -530.3604 -530.2921 -530.1094 -530.0816 -530.0108 -529.8798 -529.7959 -30.5863 -30.2326 -30.1161 -30.0884 -29.8322 -29.6607 -29.4152 -16.3865 -16.0902 -15.8607 -15.8038 -15.7721 -15.5975 -15.5570 -13.1650 -12.8618 -12.5351 -12.2964 -12.1185 -12.0783 -11.5858 -10.2613 -10.1075 -10.0141 -9.9770 -9.9251 -9.8166 -9.7026 2.7382 3.9794 4.6316 5.0385 5.6253 5.9978 7.3067 7.7879 8.1024 8.7185 8.9423 9.3920 9.5118 9.8123 22.2822 22.3526 23.0802 23.2908 23.9973 24.5827 24.9790 25.3027 25.5915 25.7718 25.9415 26.4520 26.7670 27.2334 27.7495 27.9369 28.4835 28.8705 29.2031 29.6239 30.6796 30.7765 31.1570 31.4417 32.1508 32.5807 32.8014 33.1629 33.9783 34.6344 35.0353 36.9668 37.2939 38.1009 39.8096 46.7610 47.9228 47.9670 48.1452 48.2702 48.3637 48.4360 48.4723 48.5750 48.6884 48.7217 48.8450 48.8670 48.9371 49.0335 49.2069 49.3891 49.4679 49.5860 50.7641 50.9263 51.1687 51.8294 53.5493 54.0664 54.1299 55.2503 55.8348 67.5485 68.3030 68.5145 68.7354 69.4118 70.2700 70.4924 73.5367 73.7003 74.1635 74.3043 75.0076 75.1265 75.6449 687.0935 688.9787 691.2191 694.0389 694.7601 695.1898 696.5497 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 -0.917804 0.458893 0.459409 0.456081 -0.907351 0.457430 -0.900059 0.471354 0.458185 0.471796 -0.914102 0.458999 -0.899130 0.471361 0.468646 -0.931642 0.445432 0.446615 -0.944658 0.446174 0.444373 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 8.9178 0.5411 0.5406 0.5439 8.9074 0.5426 8.9001 0.5286 0.5418 0.5282 8.9141 0.5410 8.8991 0.5286 0.5314 8.9316 0.5546 0.5534 8.9447 0.5538 0.5556 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 -0.9178 0.4589 0.4594 0.4561 -0.9074 0.4574 -0.9001 0.4714 0.4582 0.4718 -0.9141 0.4590 -0.8991 0.4714 0.4686 -0.9316 0.4454 0.4466 -0.9447 0.4462 0.4444 1.6257 0.8189 0.7744 0.7765 1.6323 0.8136 1.6889 0.7635 0.7760 0.8020 1.6227 0.8138 1.6782 0.7990 0.7659 1.6040 0.8169 0.8272 1.5962 0.8268 0.8310 1.6257 0.8189 0.7744 0.7765 1.6323 0.8136 1.6889 0.7635 0.7760 0.8020 1.6227 0.8138 1.6782 0.7990 0.7659 1.6040 0.8169 0.8272 1.5962 0.8268 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6399 0.7722 0.1769 0.1789 0.7775 0.6862 0.7740 0.1413 0.1255 0.7611 0.6206 0.1424 0.6736 0.1431 0.1385 0.6512 0.7639 0.7259 0.6879 0.1486 0.6858 0.6825 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007737862 -533.958647205356 -2.14712 -0.23255 -2.37967 -0.51665 -0.18865 -0.70529 -2.16602 -0.29797 -2.46399 3.49736 8.88959 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:-1.2508,1.9247,-.4647;-.3972,1.8656,.0328;-1.9207,2.0355,.2177;1.9356,1.1516,-2.1199;-2.1924,-.9589,1.6075;-2.1028,-.9451,.6356;-1.5493,-.6509,-1.0863;-2.1347,-.7631,-1.8419;-2.4249,-.0515,1.8292;-1.4585,.3269,-.9475;2.4318,.6881,-1.4385;1.9718,-.1724,-1.3495;.9952,-1.5923,-.9516;.0667,-1.3102,-1.1033;1.113,-2.3979,-1.4641;.603,-.9234,1.889;.8447,-1.332,1.0443;-.3743,-.9459,1.8828;1.0839,1.6271,.8348;1.6368,1.3754,.0682;.9149,.7751,1.2869; 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 394.9052042855 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 3.232e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.2508,1.9247,-.4647;-.3972,1.8656,.0328;-1.9207,2.0355,.2177;1.9356,1.1516,-2.1199;-2.1924,-.9589,1.6075;-2.1028,-.9451,.6356;-1.5493,-.6509,-1.0863;-2.1347,-.7631,-1.8419;-2.4249,-.0515,1.8292;-1.4585,.3269,-.9475;2.4318,.6881,-1.4385;1.9718,-.1724,-1.3495;.9952,-1.5923,-.9516;.0667,-1.3102,-1.1033;1.113,-2.3979,-1.4641;.603,-.9234,1.889;.8447,-1.332,1.0443;-.3743,-.9459,1.8828;1.0839,1.6271,.8348;1.6368,1.3754,.0682;.9149,.7751,1.2869; 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 1538 GEPOL Volume 821.3279 GEPOL Surface-area 665.4698 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00988791 394.90520429 -928.91509220 -1522.23049708 593.31540488 -0.07200760 -1064.67350668 530.66361877 2.00630582 34.999993857854 34.999993857854 69.999987715708 -35.076895888816 -3.125989657950 -38.202885546765 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 -530.3590 -530.2966 -530.1205 -530.0724 -530.0062 -529.8733 -529.7961 -30.5863 -30.2329 -30.1160 -30.0889 -29.8310 -29.6606 -29.4140 -16.3876 -16.0911 -15.8592 -15.8029 -15.7738 -15.5961 -15.5562 -13.1654 -12.8621 -12.5352 -12.2973 -12.1178 -12.0760 -11.5854 -10.2617 -10.1089 -10.0144 -9.9771 -9.9232 -9.8158 -9.7008 2.7384 3.9774 4.6317 5.0396 5.6267 5.9984 7.3109 7.7860 8.1033 8.7182 8.9440 9.3919 9.5118 9.8133 22.2861 22.3530 23.0793 23.2891 23.9965 24.5805 24.9789 25.3040 25.5940 25.7717 25.9404 26.4549 26.7681 27.2327 27.7509 27.9391 28.4852 28.8684 29.2050 29.6250 30.6746 30.7758 31.1566 31.4477 32.1495 32.5765 32.8039 33.1605 33.9830 34.6351 35.0418 36.9670 37.2902 38.1065 39.8062 46.7566 47.9215 47.9668 48.1459 48.2707 48.3635 48.4353 48.4735 48.5733 48.6873 48.7217 48.8452 48.8676 48.9387 49.0352 49.2062 49.3874 49.4668 49.5861 50.7690 50.9295 51.1713 51.8331 53.5488 54.0672 54.1341 55.2491 55.8361 67.5421 68.3028 68.5193 68.7300 69.4102 70.2710 70.4911 73.5317 73.7022 74.1687 74.3043 75.0153 75.1244 75.6420 687.0912 688.9825 691.2163 694.0398 694.7606 695.1882 696.5491 -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 -0.917768 0.458882 0.459377 0.456050 -0.907339 0.457394 -0.900075 0.471349 0.458249 0.471775 -0.914087 0.459009 -0.899138 0.471383 0.468672 -0.931612 0.445449 0.446579 -0.944681 0.446155 0.444375 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 8.9178 0.5411 0.5406 0.5439 8.9073 0.5426 8.9001 0.5287 0.5418 0.5282 8.9141 0.5410 8.8991 0.5286 0.5313 8.9316 0.5546 0.5534 8.9447 0.5538 0.5556 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 -0.9178 0.4589 0.4594 0.4561 -0.9073 0.4574 -0.9001 0.4713 0.4582 0.4718 -0.9141 0.4590 -0.8991 0.4714 0.4687 -0.9316 0.4454 0.4466 -0.9447 0.4462 0.4444 1.6257 0.8189 0.7744 0.7765 1.6323 0.8136 1.6888 0.7635 0.7760 0.8020 1.6227 0.8138 1.6782 0.7990 0.7659 1.6040 0.8169 0.8273 1.5962 0.8268 0.8310 1.6257 0.8189 0.7744 0.7765 1.6323 0.8136 1.6888 0.7635 0.7760 0.8020 1.6227 0.8138 1.6782 0.7990 0.7659 1.6040 0.8169 0.8273 1.5962 0.8268 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6399 0.7722 0.1769 0.1789 0.7775 0.6864 0.7739 0.1412 0.1254 0.7611 0.6207 0.1424 0.6736 0.1431 0.1385 0.6511 0.7638 0.7258 0.6880 0.1487 0.6858 0.6825 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007737806 -533.958633894132 -2.14127 -0.23231 -2.37358 -0.51349 -0.18886 -0.70235 -2.17160 -0.29809 -2.46969 3.49665 8.88777 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:-1.2541,1.9252,-.4598;-.4002,1.8648,.0371;-1.9239,2.0293,.224;1.9406,1.1485,-2.1221;-2.1932,-.9568,1.6081;-2.1044,-.9458,.6363;-1.5488,-.6503,-1.0876;-2.1326,-.7625,-1.8445;-2.4242,-.0485,1.8274;-1.4595,.3273,-.9477;2.435,.6861,-1.4387;1.9741,-.1739,-1.3488;.9952,-1.5917,-.9514;.0671,-1.3089,-1.1043;1.1128,-2.3979,-1.4629;.603,-.921,1.8871;.8443,-1.3315,1.0431;-.3742,-.9458,1.8825;1.0846,1.6282,.8326;1.636,1.3748,.0655;.9143,.7767,1.2853; 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 394.8979557767 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 3.236e-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 0.013 sec Total time needed 0.019 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:-1.2541,1.9252,-.4598;-.4002,1.8648,.0371;-1.9239,2.0293,.224;1.9406,1.1485,-2.1221;-2.1932,-.9568,1.6081;-2.1044,-.9458,.6363;-1.5488,-.6503,-1.0876;-2.1326,-.7625,-1.8445;-2.4242,-.0485,1.8274;-1.4595,.3273,-.9477;2.435,.6861,-1.4387;1.9741,-.1739,-1.3488;.9952,-1.5917,-.9514;.0671,-1.3089,-1.1043;1.1128,-2.3979,-1.4629;.603,-.921,1.8871;.8443,-1.3315,1.0431;-.3742,-.9458,1.8825;1.0846,1.6282,.8326;1.636,1.3748,.0655;.9143,.7767,1.2853; 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 1538 GEPOL Volume 821.3717 GEPOL Surface-area 665.5125 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00989155 394.89795578 -928.90784732 -1522.21381643 593.30596910 -0.07213201 -1064.67327253 530.66338098 2.00630628 34.999995946911 34.999995946911 69.999991893821 -35.076842427628 -3.125978307473 -38.202820735101 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 -530.3596 -530.2938 -530.1179 -530.0744 -530.0076 -529.8805 -529.7925 -30.5861 -30.2325 -30.1157 -30.0896 -29.8315 -29.6618 -29.4134 -16.3861 -16.0914 -15.8581 -15.8022 -15.7733 -15.5982 -15.5565 -13.1640 -12.8622 -12.5355 -12.2962 -12.1181 -12.0778 -11.5857 -10.2611 -10.1088 -10.0148 -9.9772 -9.9226 -9.8169 -9.7014 2.7365 3.9717 4.6327 5.0409 5.6283 6.0038 7.3176 7.7799 8.1044 8.7140 8.9462 9.3920 9.5141 9.8105 22.2827 22.3567 23.0783 23.2892 23.9980 24.5776 24.9799 25.3012 25.5986 25.7689 25.9366 26.4592 26.7697 27.2345 27.7463 27.9385 28.4889 28.8711 29.2059 29.6285 30.6644 30.7759 31.1567 31.4513 32.1492 32.5749 32.8016 33.1644 33.9893 34.6356 35.0583 36.9611 37.2910 38.0998 39.8085 46.7522 47.9207 47.9675 48.1460 48.2709 48.3643 48.4369 48.4736 48.5749 48.6849 48.7221 48.8449 48.8673 48.9372 49.0370 49.2053 49.3853 49.4677 49.5853 50.7697 50.9293 51.1729 51.8333 53.5512 54.0683 54.1360 55.2477 55.8349 67.5103 68.3008 68.5231 68.7288 69.4123 70.2739 70.4952 73.5137 73.6974 74.1596 74.3040 75.0064 75.1390 75.6303 687.0877 688.9824 691.2124 694.0354 694.7582 695.1821 696.5517 -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 -0.917844 0.458861 0.459363 0.456045 -0.907146 0.457304 -0.900049 0.471339 0.458311 0.471687 -0.914159 0.459037 -0.899082 0.471391 0.468679 -0.931616 0.445506 0.446595 -0.944746 0.446123 0.444400 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 8.9178 0.5411 0.5406 0.5440 8.9071 0.5427 8.9000 0.5287 0.5417 0.5283 8.9142 0.5410 8.8991 0.5286 0.5313 8.9316 0.5545 0.5534 8.9447 0.5539 0.5556 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 -0.9178 0.4589 0.4594 0.4560 -0.9071 0.4573 -0.9000 0.4713 0.4583 0.4717 -0.9142 0.4590 -0.8991 0.4714 0.4687 -0.9316 0.4455 0.4466 -0.9447 0.4461 0.4444 1.6256 0.8190 0.7745 0.7765 1.6325 0.8136 1.6888 0.7635 0.7760 0.8021 1.6226 0.8138 1.6784 0.7990 0.7659 1.6041 0.8169 0.8272 1.5961 0.8269 0.8310 1.6256 0.8190 0.7745 0.7765 1.6325 0.8136 1.6888 0.7635 0.7760 0.8021 1.6226 0.8138 1.6784 0.7990 0.7659 1.6041 0.8169 0.8272 1.5961 0.8269 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6400 0.7722 0.1767 0.1789 0.7776 0.6868 0.7738 0.1411 0.1250 0.7611 0.6210 0.1425 0.6735 0.1431 0.1386 0.6510 0.7638 0.7256 0.6881 0.1488 0.6859 0.6823 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007738474 -533.958633621084 -2.14192 -0.23280 -2.37472 -0.52646 -0.19090 -0.71735 -2.17222 -0.29701 -2.46923 3.50014 8.89665 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:-1.2536,1.9248,-.4611;-.3989,1.8644,.0344;-1.9224,2.0305,.2235;1.9392,1.15,-2.121;-2.193,-.9573,1.6077;-2.1047,-.9458,.6359;-1.5492,-.6505,-1.0872;-2.1337,-.7627,-1.8435;-2.4243,-.0492,1.8276;-1.4589,.3271,-.9478;2.4343,.6868,-1.4386;1.9734,-.1733,-1.3492;.9951,-1.5918,-.9515;.0666,-1.3098,-1.1038;1.113,-2.398,-1.4629;.603,-.922,1.8879;.8447,-1.3311,1.0434;-.3742,-.945,1.882;1.0842,1.6277,.8331;1.6368,1.3751,.0667;.9145,.7761,1.2858; 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 394.8971367192 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 0.017 sec Total time needed 0.023 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:-1.2536,1.9248,-.4611;-.3989,1.8644,.0344;-1.9224,2.0305,.2235;1.9392,1.15,-2.121;-2.193,-.9573,1.6077;-2.1047,-.9458,.6359;-1.5492,-.6505,-1.0872;-2.1337,-.7627,-1.8435;-2.4243,-.0492,1.8276;-1.4589,.3271,-.9478;2.4343,.6868,-1.4386;1.9734,-.1733,-1.3492;.9951,-1.5918,-.9515;.0666,-1.3098,-1.1038;1.113,-2.398,-1.4629;.603,-.922,1.8879;.8447,-1.3311,1.0434;-.3742,-.945,1.882;1.0842,1.6277,.8331;1.6368,1.3751,.0667;.9145,.7761,1.2858; 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 1538 GEPOL Volume 821.3731 GEPOL Surface-area 665.5390 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00989055 394.89713672 -928.90702727 -1522.21109124 593.30406397 -0.07208680 -1064.67335800 530.66346745 2.00630611 34.999995510760 34.999995510760 69.999991021519 -35.076875557851 -3.125977683438 -38.202853241289 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 -530.3590 -530.2952 -530.1187 -530.0736 -530.0085 -529.8722 -529.7970 -30.5857 -30.2327 -30.1157 -30.0893 -29.8314 -29.6608 -29.4140 -16.3865 -16.0906 -15.8580 -15.8028 -15.7744 -15.5969 -15.5574 -13.1642 -12.8620 -12.5351 -12.2967 -12.1185 -12.0762 -11.5855 -10.2615 -10.1087 -10.0144 -9.9766 -9.9235 -9.8157 -9.7016 2.7368 3.9726 4.6320 5.0407 5.6280 6.0029 7.3167 7.7818 8.1037 8.7151 8.9466 9.3912 9.5126 9.8119 22.2846 22.3550 23.0795 23.2893 23.9971 24.5778 24.9793 25.3027 25.5971 25.7708 25.9372 26.4593 26.7690 27.2330 27.7474 27.9381 28.4860 28.8680 29.2065 29.6278 30.6664 30.7765 31.1571 31.4505 32.1495 32.5767 32.8030 33.1604 33.9875 34.6349 35.0552 36.9650 37.2938 38.1068 39.8065 46.7544 47.9219 47.9671 48.1455 48.2712 48.3639 48.4364 48.4737 48.5743 48.6863 48.7223 48.8447 48.8674 48.9385 49.0371 49.2067 49.3866 49.4681 49.5866 50.7683 50.9282 51.1713 51.8319 53.5507 54.0691 54.1354 55.2494 55.8360 67.5192 68.3030 68.5220 68.7233 69.4105 70.2695 70.4906 73.5243 73.6978 74.1651 74.3048 75.0159 75.1308 75.6274 687.0896 688.9816 691.2130 694.0377 694.7613 695.1816 696.5490 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 -0.917831 0.458878 0.459349 0.456048 -0.907144 0.457292 -0.900038 0.471322 0.458323 0.471678 -0.914150 0.459045 -0.899117 0.471401 0.468687 -0.931622 0.445506 0.446580 -0.944722 0.446092 0.444423 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 8.9178 0.5411 0.5407 0.5440 8.9071 0.5427 8.9000 0.5287 0.5417 0.5283 8.9142 0.5410 8.8991 0.5286 0.5313 8.9316 0.5545 0.5534 8.9447 0.5539 0.5556 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 -0.9178 0.4589 0.4593 0.4560 -0.9071 0.4573 -0.9000 0.4713 0.4583 0.4717 -0.9142 0.4590 -0.8991 0.4714 0.4687 -0.9316 0.4455 0.4466 -0.9447 0.4461 0.4444 1.6256 0.8190 0.7745 0.7765 1.6325 0.8136 1.6888 0.7636 0.7760 0.8021 1.6226 0.8137 1.6783 0.7990 0.7658 1.6041 0.8169 0.8272 1.5961 0.8269 0.8310 1.6256 0.8190 0.7745 0.7765 1.6325 0.8136 1.6888 0.7636 0.7760 0.8021 1.6226 0.8137 1.6783 0.7990 0.7658 1.6041 0.8169 0.8272 1.5961 0.8269 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6400 0.7722 0.1767 0.1789 0.7776 0.6868 0.7738 0.1411 0.1250 0.7611 0.6210 0.1425 0.6735 0.1431 0.1385 0.6510 0.7638 0.7256 0.6881 0.1488 0.6859 0.6823 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007738569 -533.958636389490 -2.13949 -0.23266 -2.37215 -0.52202 -0.19020 -0.71222 -2.17202 -0.29691 -2.46893 3.49713 8.88901 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:-1.2536,1.9248,-.4611;-.3989,1.8644,.0344;-1.9224,2.0305,.2235;1.9392,1.15,-2.121;-2.193,-.9573,1.6077;-2.1047,-.9458,.6359;-1.5492,-.6505,-1.0872;-2.1337,-.7627,-1.8435;-2.4243,-.0492,1.8276;-1.4589,.3271,-.9478;2.4343,.6868,-1.4386;1.9734,-.1733,-1.3492;.9951,-1.5918,-.9515;.0666,-1.3098,-1.1038;1.113,-2.398,-1.4629;.603,-.922,1.8879;.8447,-1.3311,1.0434;-.3742,-.945,1.882;1.0842,1.6277,.8331;1.6368,1.3751,.0667;.9145,.7761,1.2858; 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 394.8971367192 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 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.2536,1.9248,-.4611;-.3989,1.8644,.0344;-1.9224,2.0305,.2235;1.9392,1.15,-2.121;-2.193,-.9573,1.6077;-2.1047,-.9458,.6359;-1.5492,-.6505,-1.0872;-2.1337,-.7627,-1.8435;-2.4243,-.0492,1.8276;-1.4589,.3271,-.9478;2.4343,.6868,-1.4386;1.9734,-.1733,-1.3492;.9951,-1.5918,-.9515;.0666,-1.3098,-1.1038;1.113,-2.398,-1.4629;.603,-.922,1.8879;.8447,-1.3311,1.0434;-.3742,-.945,1.882;1.0842,1.6277,.8331;1.6368,1.3751,.0667;.9145,.7761,1.2858; 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 1538 GEPOL Volume 821.3731 GEPOL Surface-area 665.5390 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00989340 394.89713672 -928.90703012 -1522.21111954 593.30408942 -0.07208677 -1064.67337541 530.66348202 2.00630609 34.999995508029 34.999995508029 69.999991016059 -35.076873527848 -3.125977396123 -38.202850923971 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 -530.3587 -530.2946 -530.1164 -530.0743 -530.0074 -529.8795 -529.7937 -30.5857 -30.2325 -30.1155 -30.0894 -29.8317 -29.6612 -29.4139 -16.3863 -16.0906 -15.8582 -15.8027 -15.7739 -15.5984 -15.5567 -13.1641 -12.8619 -12.5352 -12.2971 -12.1181 -12.0763 -11.5856 -10.2614 -10.1086 -10.0143 -9.9766 -9.9230 -9.8170 -9.7014 2.7368 3.9727 4.6321 5.0406 5.6279 6.0031 7.3165 7.7818 8.1037 8.7154 8.9462 9.3912 9.5127 9.8118 22.2846 22.3550 23.0795 23.2894 23.9969 24.5780 24.9794 25.3023 25.5973 25.7706 25.9373 26.4594 26.7689 27.2332 27.7473 27.9380 28.4860 28.8680 29.2066 29.6272 30.6665 30.7764 31.1571 31.4506 32.1497 32.5767 32.8031 33.1605 33.9876 34.6350 35.0555 36.9650 37.2938 38.1061 39.8066 46.7544 47.9222 47.9673 48.1452 48.2709 48.3639 48.4365 48.4738 48.5743 48.6865 48.7224 48.8450 48.8677 48.9375 49.0368 49.2068 49.3869 49.4683 49.5864 50.7682 50.9282 51.1712 51.8321 53.5507 54.0691 54.1355 55.2492 55.8358 67.5195 68.3026 68.5220 68.7230 69.4106 70.2697 70.4907 73.5242 73.6980 74.1648 74.3046 75.0159 75.1311 75.6273 687.0896 688.9819 691.2130 694.0368 694.7600 695.1824 696.5495 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 -0.917847 0.458899 0.459334 0.456048 -0.907125 0.457298 -0.900043 0.471314 0.458317 0.471686 -0.914144 0.459034 -0.899110 0.471396 0.468689 -0.931656 0.445518 0.446585 -0.944695 0.446095 0.444405 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 8.9178 0.5411 0.5407 0.5440 8.9071 0.5427 8.9000 0.5287 0.5417 0.5283 8.9141 0.5410 8.8991 0.5286 0.5313 8.9317 0.5545 0.5534 8.9447 0.5539 0.5556 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 -0.9178 0.4589 0.4593 0.4560 -0.9071 0.4573 -0.9000 0.4713 0.4583 0.4717 -0.9141 0.4590 -0.8991 0.4714 0.4687 -0.9317 0.4455 0.4466 -0.9447 0.4461 0.4444 1.6256 0.8189 0.7745 0.7765 1.6325 0.8136 1.6888 0.7636 0.7760 0.8021 1.6226 0.8138 1.6783 0.7990 0.7658 1.6040 0.8169 0.8272 1.5962 0.8269 0.8310 1.6256 0.8189 0.7745 0.7765 1.6325 0.8136 1.6888 0.7636 0.7760 0.8021 1.6226 0.8138 1.6783 0.7990 0.7658 1.6040 0.8169 0.8272 1.5962 0.8269 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6399 0.7722 0.1767 0.1789 0.7776 0.6869 0.7738 0.1411 0.1249 0.7611 0.6210 0.1425 0.6735 0.1431 0.1385 0.6510 0.7638 0.7256 0.6881 0.1488 0.6859 0.6824 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007738569 -533.958639234897 -2.13949 -0.23269 -2.37218 -0.52202 -0.19017 -0.71219 -2.17202 -0.29689 -2.46891 3.49713 8.88901