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:-.307,2.781,-.2622;.2526,2.2433,.3462;-.7475,3.4155,.3113;2.6205,1.2687,-1.3584;-2.1899,.8378,-.6585;-2.9993,1.1852,-.2719;-1.0497,-3.333,.6911;-.3091,-3.7506,1.1378;-1.5447,1.5749,-.5744;-.7549,-3.2617,-.2219;2.7668,.4614,-.856;2.0932,-.1604,-1.1982;.6962,-1.225,-1.5745;.1276,-.7099,-2.1554;.2658,-1.1606,-.7151;-1.0027,-.615,1.4083;-1.4837,-.176,.6782;-.9992,-1.5642,1.1806;1.1558,1.1375,1.3304;1.7792,.8543,.6327;.4847,.4272,1.3785; 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 375.9419657134 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 3.543e-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:-.307,2.781,-.2622;.2526,2.2433,.3462;-.7475,3.4155,.3113;2.6205,1.2687,-1.3584;-2.1899,.8378,-.6585;-2.9993,1.1852,-.2719;-1.0497,-3.333,.6911;-.3091,-3.7506,1.1378;-1.5447,1.5749,-.5744;-.7549,-3.2617,-.2219;2.7668,.4614,-.856;2.0932,-.1604,-1.1982;.6962,-1.225,-1.5745;.1276,-.7099,-2.1554;.2658,-1.1606,-.7151;-1.0027,-.615,1.4083;-1.4837,-.176,.6782;-.9992,-1.5642,1.1806;1.1558,1.1375,1.3304;1.7792,.8543,.6327;.4847,.4272,1.3785; 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 1574 GEPOL Volume 838.8296 GEPOL Surface-area 710.4195 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99711074 375.94196571 -909.93907645 -1484.40928189 574.47020543 -0.07693427 -1064.68532969 530.68821895 2.00623510 34.999989153160 34.999989153160 69.999978306320 -35.078168361498 -3.119494462886 -38.197662824383 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 -530.5307 -530.4745 -530.0510 -529.9896 -529.9805 -529.7566 -529.7405 -30.5676 -30.4668 -30.2432 -29.9990 -29.7867 -29.6669 -29.3124 -16.2046 -16.0344 -15.9342 -15.8241 -15.7789 -15.6410 -15.4669 -12.9328 -12.7864 -12.5669 -12.2375 -12.2156 -12.0966 -11.6713 -10.3167 -10.2336 -9.9604 -9.9352 -9.8555 -9.7762 -9.6686 2.5869 3.9125 4.4654 4.8747 5.4957 5.6046 6.3641 7.2923 7.5628 8.4550 8.6219 9.4490 9.5867 9.6237 22.4478 22.7366 23.0686 23.3049 24.2238 24.2594 24.6677 25.0526 25.2342 25.9881 26.0685 26.3775 26.7503 27.0171 27.6506 27.7264 28.0833 28.1338 28.6546 28.7627 29.5992 30.5846 30.9679 31.3691 31.6657 32.0496 32.7173 32.9162 33.3788 33.9709 34.4356 36.3405 37.1849 38.3782 39.3206 45.9612 47.6108 47.8171 48.1043 48.3090 48.3391 48.4111 48.4915 48.6107 48.7257 48.7842 48.7942 48.8381 48.9512 49.1057 49.1742 49.3359 49.4268 49.4805 49.5998 50.0888 51.5411 51.9192 53.0830 54.0795 54.4211 55.1222 56.1504 65.0367 65.3976 68.2781 68.4171 69.8529 70.2228 71.3395 72.6306 72.8492 73.8525 74.1198 74.9683 75.0326 75.0919 686.4177 688.2877 689.5222 692.8560 694.1731 694.9203 696.8188 -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 -0.918600 0.452952 0.456895 0.456782 -0.917101 0.456102 -0.871485 0.469687 0.455086 0.466086 -0.911145 0.457903 -0.874282 0.469288 0.453944 -0.948684 0.447195 0.452954 -0.949138 0.446643 0.448918 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 8.9186 0.5470 0.5431 0.5432 8.9171 0.5439 8.8715 0.5303 0.5449 0.5339 8.9111 0.5421 8.8743 0.5307 0.5461 8.9487 0.5528 0.5470 8.9491 0.5534 0.5511 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 -0.9186 0.4530 0.4569 0.4568 -0.9171 0.4561 -0.8715 0.4697 0.4551 0.4661 -0.9111 0.4579 -0.8743 0.4693 0.4539 -0.9487 0.4472 0.4530 -0.9491 0.4466 0.4489 1.6178 0.8252 0.7757 0.7764 1.6181 0.7763 1.6756 0.7636 0.8204 0.7726 1.6266 0.8131 1.6728 0.7660 0.8005 1.5906 0.8260 0.8198 1.5892 0.8274 0.8251 1.6178 0.8252 0.7757 0.7764 1.6181 0.7763 1.6756 0.7636 0.8204 0.7726 1.6266 0.8131 1.6728 0.7660 0.8005 1.5906 0.8260 0.8198 1.5892 0.8274 0.8251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6504 0.7767 0.1581 0.1734 0.7763 0.7774 0.6621 0.1453 0.7658 0.7599 0.1301 0.6781 0.1434 0.1353 0.7648 0.7400 0.6788 0.6885 0.1396 0.6842 0.6835 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007027535 -533.953576625159 -1.12699 -0.03422 -1.16121 0.08007 -0.46560 -0.38554 -0.82170 -0.25848 -1.08018 1.63213 4.14853 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:-.3055,2.7801,-.2617;.252,2.2418,.3481;-.7456,3.4158,.3107;2.6219,1.2682,-1.3543;-2.1891,.8372,-.6608;-2.9986,1.1837,-.2737;-1.0459,-3.333,.6892;-.3022,-3.7443,1.1407;-1.543,1.5735,-.5753;-.7527,-3.2669,-.2255;2.7673,.4578,-.8562;2.0908,-.1598,-1.2004;.6912,-1.2241,-1.5744;.1239,-.708,-2.1564;.2591,-1.1593,-.7157;-1.0079,-.613,1.4108;-1.4837,-.1752,.6766;-.9986,-1.5616,1.1823;1.1572,1.1365,1.332;1.7807,.8528,.6345;.4841,.4279,1.3783; 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 375.9003852959 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 3.545e-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 0.015 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.3055,2.7801,-.2617;.252,2.2418,.3481;-.7456,3.4158,.3107;2.6219,1.2682,-1.3543;-2.1891,.8372,-.6608;-2.9986,1.1837,-.2737;-1.0459,-3.333,.6892;-.3022,-3.7443,1.1407;-1.543,1.5735,-.5753;-.7527,-3.2669,-.2255;2.7673,.4578,-.8562;2.0908,-.1598,-1.2004;.6912,-1.2241,-1.5744;.1239,-.708,-2.1564;.2591,-1.1593,-.7157;-1.0079,-.613,1.4108;-1.4837,-.1752,.6766;-.9986,-1.5616,1.1823;1.1572,1.1365,1.332;1.7807,.8528,.6345;.4841,.4279,1.3783; 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 1576 GEPOL Volume 839.1319 GEPOL Surface-area 710.8468 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99706219 375.90038530 -909.89744748 -1484.32208215 574.42463466 -0.07700015 -1064.67496826 530.67790607 2.00625456 34.999989210066 34.999989210066 69.999978420133 -35.077012482281 -3.119339805170 -38.196352287452 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 -530.5284 -530.4633 -530.0497 -529.9910 -529.9818 -529.7558 -529.7468 -30.5596 -30.4428 -30.2426 -29.9976 -29.7877 -29.6675 -29.3156 -16.1942 -16.0214 -15.9358 -15.8228 -15.7741 -15.6423 -15.4697 -12.9247 -12.7837 -12.5564 -12.2362 -12.2144 -12.0943 -11.6764 -10.3147 -10.2250 -9.9609 -9.9346 -9.8565 -9.7760 -9.6732 2.5829 3.9075 4.4655 4.8684 5.4860 5.6032 6.3563 7.2791 7.5647 8.4501 8.6197 9.4461 9.5756 9.6106 22.4501 22.7425 23.0714 23.3073 24.2239 24.2560 24.6679 25.0537 25.2341 25.9839 26.0742 26.3706 26.7451 27.0256 27.6541 27.7189 28.0771 28.1340 28.6631 28.7616 29.5990 30.5732 30.9455 31.3692 31.6498 32.0339 32.7091 32.9110 33.3805 33.9608 34.4267 36.3311 37.1761 38.3807 39.3162 45.9613 47.6202 47.8189 48.1035 48.3111 48.3432 48.4137 48.5010 48.6142 48.7246 48.7828 48.7936 48.8420 48.9514 49.1036 49.1809 49.3348 49.4284 49.4828 49.6015 50.0925 51.5365 51.9057 53.0840 54.0864 54.4215 55.1283 56.1659 65.0113 65.3813 68.2734 68.4170 69.8459 70.2023 71.3091 72.5987 72.8204 73.8426 74.1220 74.9211 75.0045 75.0785 686.4202 688.2646 689.5152 692.8478 694.1632 694.9235 696.8088 -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 -0.918576 0.452938 0.456903 0.456749 -0.917067 0.456150 -0.871480 0.469692 0.455130 0.465968 -0.911042 0.457788 -0.874231 0.469260 0.453882 -0.948580 0.447243 0.452708 -0.948785 0.446575 0.448774 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 8.9186 0.5471 0.5431 0.5433 8.9171 0.5439 8.8715 0.5303 0.5449 0.5340 8.9110 0.5422 8.8742 0.5307 0.5461 8.9486 0.5528 0.5473 8.9488 0.5534 0.5512 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 -0.9186 0.4529 0.4569 0.4567 -0.9171 0.4561 -0.8715 0.4697 0.4551 0.4660 -0.9110 0.4578 -0.8742 0.4693 0.4539 -0.9486 0.4472 0.4527 -0.9488 0.4466 0.4488 1.6178 0.8252 0.7757 0.7765 1.6182 0.7763 1.6754 0.7636 0.8204 0.7727 1.6266 0.8132 1.6728 0.7660 0.8005 1.5905 0.8260 0.8201 1.5895 0.8275 0.8252 1.6178 0.8252 0.7757 0.7765 1.6182 0.7763 1.6754 0.7636 0.8204 0.7727 1.6266 0.8132 1.6728 0.7660 0.8005 1.5905 0.8260 0.8201 1.5895 0.8275 0.8252 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6504 0.7767 0.1581 0.1734 0.7763 0.7773 0.6621 0.1454 0.7657 0.7600 0.1297 0.6784 0.1433 0.1351 0.7648 0.7401 0.6786 0.6891 0.1394 0.6844 0.6837 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007028439 -533.953565858663 -1.12093 -0.03356 -1.15449 0.08780 -0.46322 -0.37542 -0.82219 -0.25849 -1.08068 1.62531 4.13122 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:-.3037,2.778,-.2615;.2568,2.2406,.3464;-.7418,3.414,.3121;2.6212,1.2635,-1.3516;-2.1854,.8343,-.6653;-2.9971,1.1796,-.2818;-1.0352,-3.3337,.6854;-.2886,-3.7368,1.1429;-1.54,1.5711,-.579;-.7423,-3.2699,-.2301;2.7673,.4524,-.8546;2.0893,-.1637,-1.1986;.6797,-1.2189,-1.5768;.1126,-.7019,-2.1589;.2463,-1.1549,-.7185;-1.0133,-.6091,1.4141;-1.492,-.1706,.6823;-1.0046,-1.5568,1.1849;1.159,1.136,1.3348;1.7821,.8485,.6388;.4851,.4286,1.3839; 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 375.9296939441 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 3.550e-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:-.3037,2.778,-.2615;.2568,2.2406,.3464;-.7418,3.414,.3121;2.6212,1.2635,-1.3516;-2.1854,.8343,-.6653;-2.9971,1.1796,-.2818;-1.0352,-3.3337,.6854;-.2886,-3.7368,1.1429;-1.54,1.5711,-.579;-.7423,-3.2699,-.2301;2.7673,.4524,-.8546;2.0893,-.1637,-1.1986;.6797,-1.2189,-1.5768;.1126,-.7019,-2.1589;.2463,-1.1549,-.7185;-1.0133,-.6091,1.4141;-1.492,-.1706,.6823;-1.0046,-1.5568,1.1849;1.159,1.136,1.3348;1.7821,.8485,.6388;.4851,.4286,1.3839; 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 1574 GEPOL Volume 839.4149 GEPOL Surface-area 711.1821 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99698944 375.92969394 -909.92668339 -1484.39257864 574.46589526 -0.07656540 -1064.67009339 530.67310395 2.00626353 34.999991306724 34.999991306724 69.999982613448 -35.076331493546 -3.119188795647 -38.195520289193 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 -530.5264 -530.4519 -530.0525 -529.9942 -529.9817 -529.7650 -529.7538 -30.5515 -30.4179 -30.2423 -29.9983 -29.7899 -29.6709 -29.3220 -16.1867 -16.0114 -15.9358 -15.8239 -15.7685 -15.6462 -15.4769 -12.9190 -12.7855 -12.5457 -12.2340 -12.2118 -12.0938 -11.6750 -10.3131 -10.2181 -9.9615 -9.9368 -9.8569 -9.7822 -9.6732 2.5805 3.9034 4.4661 4.8612 5.4775 5.6030 6.3522 7.2677 7.5555 8.4385 8.6022 9.4405 9.5597 9.5990 22.4435 22.7522 23.0819 23.3018 24.2172 24.2592 24.6748 25.0572 25.2291 25.9798 26.0711 26.3619 26.7347 27.0244 27.6528 27.7127 28.0704 28.1293 28.6669 28.7681 29.6114 30.5589 30.9267 31.3692 31.6246 32.0103 32.6970 32.9066 33.3834 33.9604 34.4128 36.3183 37.1746 38.3687 39.3230 45.9582 47.6332 47.8222 48.0998 48.3144 48.3473 48.4158 48.5076 48.6142 48.7237 48.7839 48.7927 48.8414 48.9476 49.0976 49.1869 49.3317 49.4352 49.4846 49.6007 50.0957 51.5351 51.9121 53.0906 54.0851 54.4207 55.1244 56.1479 64.9797 65.3664 68.2671 68.3791 69.8258 70.1653 71.2812 72.5745 72.8148 73.7987 74.1033 74.9332 74.9860 75.0496 686.4231 688.2427 689.5003 692.8187 694.1311 694.8882 696.7709 -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 -0.918530 0.452946 0.456940 0.456760 -0.917055 0.456185 -0.871813 0.469727 0.455189 0.465911 -0.910936 0.457723 -0.874343 0.469206 0.453807 -0.948411 0.447320 0.452541 -0.948531 0.446630 0.448733 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 8.9185 0.5471 0.5431 0.5432 8.9171 0.5438 8.8718 0.5303 0.5448 0.5341 8.9109 0.5423 8.8743 0.5308 0.5462 8.9484 0.5527 0.5475 8.9485 0.5534 0.5513 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 -0.9185 0.4529 0.4569 0.4568 -0.9171 0.4562 -0.8718 0.4697 0.4552 0.4659 -0.9109 0.4577 -0.8743 0.4692 0.4538 -0.9484 0.4473 0.4525 -0.9485 0.4466 0.4487 1.6179 0.8252 0.7757 0.7765 1.6183 0.7763 1.6745 0.7636 0.8204 0.7729 1.6267 0.8132 1.6725 0.7661 0.8006 1.5905 0.8260 0.8202 1.5898 0.8274 0.8252 1.6179 0.8252 0.7757 0.7765 1.6183 0.7763 1.6745 0.7636 0.8204 0.7729 1.6267 0.8132 1.6725 0.7661 0.8006 1.5905 0.8260 0.8202 1.5898 0.8274 0.8252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6506 0.7767 0.1580 0.1732 0.7763 0.7772 0.6620 0.1455 0.7656 0.7599 0.1291 0.6788 0.1430 0.1347 0.7647 0.7402 0.6786 0.6898 0.1390 0.6846 0.6841 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007029593 -533.953548909147 -1.12347 -0.03230 -1.15577 0.09418 -0.45834 -0.36417 -0.81527 -0.25846 -1.07373 1.61905 4.11529 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:-.3,2.7757,-.2616;.257,2.2385,.3495;-.7401,3.4127,.3093;2.6218,1.2595,-1.3499;-2.1836,.8336,-.6695;-2.9951,1.1782,-.285;-1.0257,-3.3321,.6856;-.2803,-3.7384,1.1415;-1.5376,1.5697,-.5824;-.7342,-3.2671,-.2302;2.7657,.448,-.8528;2.0866,-.1662,-1.1978;.6709,-1.2151,-1.5794;.1035,-.6979,-2.161;.2384,-1.1501,-.7207;-1.0207,-.6056,1.4181;-1.4921,-.1691,.6803;-1.0054,-1.5529,1.1886;1.1595,1.1339,1.3386;1.7822,.8475,.6421;.4844,.4275,1.3854; 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 375.9806542393 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 3.552e-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:-.3,2.7757,-.2616;.257,2.2385,.3495;-.7401,3.4127,.3093;2.6218,1.2595,-1.3499;-2.1836,.8336,-.6695;-2.9951,1.1782,-.285;-1.0257,-3.3321,.6856;-.2803,-3.7384,1.1415;-1.5376,1.5697,-.5824;-.7342,-3.2671,-.2302;2.7657,.448,-.8528;2.0866,-.1662,-1.1978;.6709,-1.2151,-1.5794;.1035,-.6979,-2.161;.2384,-1.1501,-.7207;-1.0207,-.6056,1.4181;-1.4921,-.1691,.6803;-1.0054,-1.5529,1.1886;1.1595,1.1339,1.3386;1.7822,.8475,.6421;.4844,.4275,1.3854; 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 1576 GEPOL Volume 839.5718 GEPOL Surface-area 711.4331 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99699994 375.98065424 -909.97765418 -1484.48739864 574.50974446 -0.07661323 -1064.67062190 530.67362196 2.00626256 34.999992120483 34.999992120483 69.999984240966 -35.076210433177 -3.119109496740 -38.195319929917 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 -530.5311 -530.4776 -530.0580 -529.9893 -529.9869 -529.7536 -529.7428 -30.5532 -30.4258 -30.2433 -30.0018 -29.7911 -29.6689 -29.3220 -16.1928 -16.0192 -15.9334 -15.8208 -15.7673 -15.6491 -15.4760 -12.9152 -12.7892 -12.5480 -12.2351 -12.2117 -12.0901 -11.6794 -10.3170 -10.2255 -9.9629 -9.9386 -9.8572 -9.7758 -9.6746 2.5753 3.9021 4.4674 4.8582 5.4690 5.6042 6.3539 7.2618 7.5608 8.4322 8.6002 9.4393 9.5482 9.5909 22.4425 22.7556 23.0886 23.3018 24.2119 24.2556 24.6744 25.0556 25.2304 25.9797 26.0724 26.3604 26.7337 27.0291 27.6581 27.7183 28.0647 28.1245 28.6675 28.7697 29.6171 30.5486 30.9150 31.3686 31.6173 32.0007 32.6915 32.9033 33.3895 33.9543 34.4108 36.3076 37.1606 38.3672 39.3203 45.9581 47.6328 47.8174 48.0955 48.3130 48.3470 48.4178 48.5030 48.6092 48.7245 48.7819 48.7940 48.8416 48.9476 49.0975 49.1863 49.3303 49.4348 49.4825 49.6024 50.0952 51.5252 51.9048 53.0885 54.0898 54.4256 55.1359 56.1606 64.9788 65.3672 68.2591 68.3658 69.8152 70.1551 71.2645 72.5768 72.8297 73.7850 74.0956 74.8947 74.9697 75.0461 686.4281 688.2114 689.4874 692.7977 694.1169 694.8964 696.7734 -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 -0.918483 0.452947 0.456906 0.456771 -0.916984 0.456283 -0.872190 0.469707 0.455242 0.465913 -0.910790 0.457655 -0.874396 0.469146 0.453866 -0.948189 0.447354 0.452223 -0.948211 0.446636 0.448594 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 8.9185 0.5471 0.5431 0.5432 8.9170 0.5437 8.8722 0.5303 0.5448 0.5341 8.9108 0.5423 8.8744 0.5309 0.5461 8.9482 0.5526 0.5478 8.9482 0.5534 0.5514 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 -0.9185 0.4529 0.4569 0.4568 -0.9170 0.4563 -0.8722 0.4697 0.4552 0.4659 -0.9108 0.4577 -0.8744 0.4691 0.4539 -0.9482 0.4474 0.4522 -0.9482 0.4466 0.4486 1.6179 0.8252 0.7757 0.7764 1.6185 0.7762 1.6738 0.7637 0.8203 0.7730 1.6269 0.8133 1.6724 0.7662 0.8005 1.5906 0.8260 0.8204 1.5901 0.8273 0.8253 1.6179 0.8252 0.7757 0.7764 1.6185 0.7762 1.6738 0.7637 0.8203 0.7730 1.6269 0.8133 1.6724 0.7662 0.8005 1.5906 0.8260 0.8204 1.5901 0.8273 0.8253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6507 0.7767 0.1579 0.1731 0.7763 0.7771 0.6621 0.1456 0.7656 0.7598 0.1284 0.6792 0.1428 0.1343 0.7648 0.7402 0.6785 0.6908 0.1388 0.6848 0.6845 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007033045 -533.953605490100 -1.11767 -0.03039 -1.14805 0.09576 -0.45422 -0.35846 -0.82293 -0.25988 -1.08281 1.61833 4.11347 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:-.298,2.7742,-.2622;.2586,2.2364,.3486;-.7382,3.4107,.3094;2.6227,1.2571,-1.3451;-2.1822,.833,-.6718;-2.9943,1.1789,-.2899;-1.0195,-3.3332,.6866;-.2728,-3.7353,1.1418;-1.536,1.5688,-.584;-.7271,-3.2661,-.2283;2.7644,.4431,-.8517;2.0822,-.1666,-1.1983;.6641,-1.2118,-1.5818;.0977,-.6942,-2.1636;.232,-1.1454,-.7232;-1.0233,-.6044,1.42;-1.4934,-.1673,.6815;-1.0055,-1.5512,1.1881;1.1596,1.1323,1.3405;1.7814,.8436,.6441;.4827,.4279,1.3882; 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 376.0469320629 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 3.552e-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:-.298,2.7742,-.2622;.2586,2.2364,.3486;-.7382,3.4107,.3094;2.6227,1.2571,-1.3451;-2.1822,.833,-.6718;-2.9943,1.1789,-.2899;-1.0195,-3.3332,.6866;-.2728,-3.7353,1.1418;-1.536,1.5688,-.584;-.7271,-3.2661,-.2283;2.7644,.4431,-.8517;2.0822,-.1666,-1.1983;.6641,-1.2118,-1.5818;.0977,-.6942,-2.1636;.232,-1.1454,-.7232;-1.0233,-.6044,1.42;-1.4934,-.1673,.6815;-1.0055,-1.5512,1.1881;1.1596,1.1323,1.3405;1.7814,.8436,.6441;.4827,.4279,1.3882; 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 1577 GEPOL Volume 839.5969 GEPOL Surface-area 711.4323 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99698218 376.04693206 -910.04391425 -1484.60857971 574.56466546 -0.07657608 -1064.67562156 530.67863938 2.00625302 34.999991626429 34.999991626429 69.999983252857 -35.076829583069 -3.119118310170 -38.195947893240 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 -530.5279 -530.4584 -530.0563 -529.9939 -529.9859 -529.7610 -529.7548 -30.5551 -30.4297 -30.2453 -30.0035 -29.7933 -29.6729 -29.3255 -16.1953 -16.0196 -15.9341 -15.8211 -15.7663 -15.6495 -15.4783 -12.9155 -12.7892 -12.5484 -12.2364 -12.2120 -12.0938 -11.6843 -10.3171 -10.2243 -9.9643 -9.9396 -9.8585 -9.7805 -9.6768 2.5748 3.9059 4.4697 4.8596 5.4681 5.6074 6.3633 7.2608 7.5644 8.4291 8.6027 9.4351 9.5448 9.5874 22.4408 22.7565 23.0901 23.3017 24.2127 24.2546 24.6736 25.0600 25.2310 25.9884 26.0804 26.3651 26.7343 27.0340 27.6591 27.7265 28.0677 28.1227 28.6695 28.7701 29.6275 30.5528 30.9168 31.3665 31.6134 31.9963 32.6939 32.9138 33.3917 33.9537 34.4057 36.3060 37.1663 38.3716 39.3298 45.9590 47.6297 47.8171 48.0935 48.3114 48.3448 48.4179 48.5050 48.6081 48.7213 48.7817 48.7928 48.8429 48.9459 49.0938 49.1908 49.3300 49.4356 49.4835 49.6030 50.0945 51.5199 51.9014 53.0881 54.0914 54.4292 55.1389 56.1589 65.0021 65.3875 68.2622 68.3735 69.8149 70.1408 71.2491 72.6028 72.8496 73.7868 74.0959 74.8899 74.9610 75.0354 686.4346 688.2207 689.4900 692.8040 694.1132 694.8870 696.7672 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 -0.918436 0.452856 0.456968 0.456767 -0.916913 0.456353 -0.872187 0.469432 0.455286 0.465761 -0.910669 0.457554 -0.874393 0.469074 0.453922 -0.947932 0.447405 0.452087 -0.947971 0.446613 0.448423 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 8.9184 0.5471 0.5430 0.5432 8.9169 0.5436 8.8722 0.5306 0.5447 0.5342 8.9107 0.5424 8.8744 0.5309 0.5461 8.9479 0.5526 0.5479 8.9480 0.5534 0.5516 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 -0.9184 0.4529 0.4570 0.4568 -0.9169 0.4564 -0.8722 0.4694 0.4553 0.4658 -0.9107 0.4576 -0.8744 0.4691 0.4539 -0.9479 0.4474 0.4521 -0.9480 0.4466 0.4484 1.6180 0.8252 0.7756 0.7764 1.6188 0.7761 1.6735 0.7639 0.8202 0.7731 1.6270 0.8133 1.6724 0.7664 0.8003 1.5908 0.8260 0.8204 1.5903 0.8273 0.8254 1.6180 0.8252 0.7756 0.7764 1.6188 0.7761 1.6735 0.7639 0.8202 0.7731 1.6270 0.8133 1.6724 0.7664 0.8003 1.5908 0.8260 0.8204 1.5903 0.8273 0.8254 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6509 0.7767 0.1578 0.1729 0.7763 0.7770 0.6621 0.1457 0.7659 0.7599 0.1277 0.6796 0.1426 0.1341 0.7648 0.7403 0.6784 0.6914 0.1389 0.6850 0.6846 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007036759 -533.953608596616 -1.11514 -0.03035 -1.14549 0.10883 -0.45030 -0.34147 -0.82403 -0.25991 -1.08395 1.61359 4.10143 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:-.298,2.7742,-.2622;.2586,2.2364,.3486;-.7382,3.4107,.3094;2.6227,1.2571,-1.3451;-2.1822,.833,-.6718;-2.9943,1.1789,-.2899;-1.0195,-3.3332,.6866;-.2728,-3.7353,1.1418;-1.536,1.5688,-.584;-.7271,-3.2661,-.2283;2.7644,.4431,-.8517;2.0822,-.1666,-1.1983;.6641,-1.2118,-1.5818;.0977,-.6942,-2.1636;.232,-1.1454,-.7232;-1.0233,-.6044,1.42;-1.4934,-.1673,.6815;-1.0055,-1.5512,1.1881;1.1596,1.1323,1.3405;1.7814,.8436,.6441;.4827,.4279,1.3882; 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 376.0469320629 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 3.552e-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 0.015 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:-.298,2.7742,-.2622;.2586,2.2364,.3486;-.7382,3.4107,.3094;2.6227,1.2571,-1.3451;-2.1822,.833,-.6718;-2.9943,1.1789,-.2899;-1.0195,-3.3332,.6866;-.2728,-3.7353,1.1418;-1.536,1.5688,-.584;-.7271,-3.2661,-.2283;2.7644,.4431,-.8517;2.0822,-.1666,-1.1983;.6641,-1.2118,-1.5818;.0977,-.6942,-2.1636;.232,-1.1454,-.7232;-1.0233,-.6044,1.42;-1.4934,-.1673,.6815;-1.0055,-1.5512,1.1881;1.1596,1.1323,1.3405;1.7814,.8436,.6441;.4827,.4279,1.3882; 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 1577 GEPOL Volume 839.5969 GEPOL Surface-area 711.4323 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99697119 376.04693206 -910.04390326 -1484.60800575 574.56410250 -0.07657558 -1064.67485535 530.67788416 2.00625443 34.999991625338 34.999991625338 69.999983250676 -35.076808471478 -3.119117653497 -38.195926124976 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 -530.5267 -530.4562 -530.0567 -529.9924 -529.9867 -529.7575 -529.7543 -30.5544 -30.4279 -30.2450 -30.0035 -29.7930 -29.6723 -29.3250 -16.1944 -16.0183 -15.9338 -15.8207 -15.7661 -15.6494 -15.4777 -12.9150 -12.7891 -12.5477 -12.2362 -12.2122 -12.0932 -11.6837 -10.3165 -10.2232 -9.9643 -9.9396 -9.8584 -9.7798 -9.6763 2.5752 3.9064 4.4698 4.8600 5.4685 5.6076 6.3640 7.2610 7.5647 8.4293 8.6028 9.4354 9.5451 9.5876 22.4410 22.7572 23.0906 23.3018 24.2131 24.2548 24.6741 25.0601 25.2313 25.9888 26.0812 26.3656 26.7348 27.0344 27.6598 27.7270 28.0680 28.1231 28.6701 28.7702 29.6278 30.5531 30.9174 31.3667 31.6139 31.9968 32.6940 32.9146 33.3919 33.9539 34.4059 36.3063 37.1670 38.3719 39.3302 45.9595 47.6306 47.8178 48.0936 48.3114 48.3452 48.4183 48.5060 48.6086 48.7219 48.7816 48.7931 48.8432 48.9461 49.0944 49.1916 49.3303 49.4355 49.4834 49.6033 50.0948 51.5203 51.9017 53.0887 54.0918 54.4293 55.1390 56.1595 65.0031 65.3883 68.2623 68.3736 69.8150 70.1412 71.2497 72.6040 72.8503 73.7868 74.0960 74.8901 74.9612 75.0358 686.4357 688.2220 689.4912 692.8040 694.1140 694.8883 696.7684 -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 -0.918409 0.452843 0.456960 0.456778 -0.916932 0.456368 -0.872165 0.469417 0.455293 0.465740 -0.910672 0.457544 -0.874380 0.469068 0.453914 -0.947863 0.447380 0.452052 -0.947967 0.446607 0.448421 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 8.9184 0.5472 0.5430 0.5432 8.9169 0.5436 8.8722 0.5306 0.5447 0.5343 8.9107 0.5425 8.8744 0.5309 0.5461 8.9479 0.5526 0.5479 8.9480 0.5534 0.5516 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 -0.9184 0.4528 0.4570 0.4568 -0.9169 0.4564 -0.8722 0.4694 0.4553 0.4657 -0.9107 0.4575 -0.8744 0.4691 0.4539 -0.9479 0.4474 0.4521 -0.9480 0.4466 0.4484 1.6180 0.8253 0.7756 0.7764 1.6187 0.7761 1.6735 0.7639 0.8202 0.7732 1.6270 0.8133 1.6724 0.7664 0.8004 1.5909 0.8260 0.8204 1.5903 0.8273 0.8254 1.6180 0.8253 0.7756 0.7764 1.6187 0.7761 1.6735 0.7639 0.8202 0.7732 1.6270 0.8133 1.6724 0.7664 0.8004 1.5909 0.8260 0.8204 1.5903 0.8273 0.8254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6509 0.7767 0.1578 0.1729 0.7763 0.7770 0.6621 0.1457 0.7659 0.7599 0.1277 0.6796 0.1426 0.1341 0.7648 0.7403 0.6784 0.6915 0.1389 0.6850 0.6846 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007036759 -533.953597607361 -1.11514 -0.03037 -1.14551 0.10883 -0.45018 -0.34135 -0.82403 -0.25984 -1.08388 1.61354 4.10129