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:-.0308,2.525,.6839;-.8436,2.0333,.4565;.2445,2.1369,1.5217;1.0431,1.6507,-.559;.3319,-2.5839,.6599;.6676,-3.1652,1.3498;-2.1135,.7922,.0271;-1.8528,.1562,.7441;1.1144,-2.0497,.3808;-3.0554,.9584,.1428;1.449,1.1113,-1.2646;.6717,.736,-1.727;2.4586,-1.1043,-.0869;2.8569,-1.5903,-.8179;2.0999,-.2822,-.5012;-1.2011,-.8012,1.9491;-.6531,-1.4802,1.48;-.554,-.1928,2.3273;-.9201,.1479,-2.355;-1.1594,.8678,-2.9469;-1.4254,.3316,-1.5356; 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 381.6864252968 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 3.083e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 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:-.0308,2.525,.6839;-.8436,2.0333,.4565;.2445,2.1369,1.5217;1.0431,1.6507,-.559;.3319,-2.5839,.6599;.6676,-3.1652,1.3498;-2.1135,.7922,.0271;-1.8528,.1562,.7441;1.1144,-2.0497,.3808;-3.0554,.9584,.1428;1.449,1.1113,-1.2646;.6717,.736,-1.727;2.4586,-1.1043,-.0869;2.8569,-1.5903,-.8179;2.0999,-.2822,-.5012;-1.2011,-.8012,1.9491;-.6531,-1.4802,1.48;-.554,-.1928,2.3273;-.9201,.1479,-2.355;-1.1594,.8678,-2.9469;-1.4254,.3316,-1.5356; 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 824.7306 GEPOL Surface-area 683.0292 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00481535 381.68642530 -915.69124064 -1496.42047994 580.72923930 -0.06912967 -1064.67114440 530.66632906 2.00629112 34.999944376590 34.999944376590 69.999888753181 -35.079549909416 -3.125137661702 -38.204687571119 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 -530.2920 -530.0796 -530.0773 -530.0333 -530.0284 -530.0031 -529.7659 -30.4950 -30.2262 -30.1392 -29.9866 -29.7586 -29.6508 -29.4010 -16.2205 -15.8820 -15.8369 -15.7937 -15.7766 -15.7146 -15.5317 -13.1771 -12.8772 -12.6260 -12.3626 -12.0789 -11.8325 -11.5128 -10.1845 -10.0103 -9.9788 -9.9489 -9.8792 -9.8475 -9.7416 2.8326 4.2127 4.2545 4.8883 5.2178 6.0257 6.8320 7.7952 8.4322 8.6194 8.9937 9.4437 9.5531 10.2854 22.3535 22.7441 22.9604 23.1210 23.5641 24.2988 24.5885 25.0669 25.6904 25.8726 26.2068 26.3150 26.6919 27.1448 27.3620 27.6221 28.1189 28.9216 28.9844 29.3648 30.2774 30.9263 31.1736 31.9384 32.0661 32.3250 32.8236 33.3043 33.7761 33.9755 34.4476 35.4342 35.8363 39.1968 39.8622 45.7594 47.9426 48.1368 48.2115 48.2425 48.2941 48.4756 48.5332 48.5392 48.7143 48.7915 48.8513 48.8830 48.9083 49.0063 49.1270 49.1605 49.4009 49.4920 49.5570 50.8927 51.5328 52.5866 53.0964 53.5507 53.9200 54.2351 55.9002 67.6248 68.0990 68.7282 68.8203 69.3816 69.9406 70.0746 73.8317 74.1448 74.6392 74.9600 75.3742 75.7613 76.0141 686.0758 690.4479 691.6652 692.5173 695.2983 695.8084 696.2242 -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 -0.909993 0.456683 0.458320 0.444868 -0.918034 0.458607 -0.902559 0.472581 0.461519 0.469475 -0.946151 0.446876 -0.919720 0.457568 0.460411 -0.918537 0.464354 0.458167 -0.913454 0.457242 0.461776 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 8.9100 0.5433 0.5417 0.5551 8.9180 0.5414 8.9026 0.5274 0.5385 0.5305 8.9462 0.5531 8.9197 0.5424 0.5396 8.9185 0.5356 0.5418 8.9135 0.5428 0.5382 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 -0.9100 0.4567 0.4583 0.4449 -0.9180 0.4586 -0.9026 0.4726 0.4615 0.4695 -0.9462 0.4469 -0.9197 0.4576 0.4604 -0.9185 0.4644 0.4582 -0.9135 0.4572 0.4618 1.6271 0.8151 0.7755 0.8275 1.6250 0.7736 1.6845 0.8008 0.8150 0.7651 1.5931 0.8271 1.6212 0.7745 0.8170 1.6265 0.8121 0.7763 1.6257 0.7750 0.8103 1.6271 0.8151 0.7755 0.8275 1.6250 0.7736 1.6845 0.8008 0.8150 0.7651 1.5931 0.8271 1.6212 0.7745 0.8170 1.6265 0.8121 0.7763 1.6257 0.7750 0.8103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6851 0.7743 0.1361 0.1276 0.6933 0.7747 0.6473 0.1709 0.6204 0.7623 0.1339 0.1771 0.1668 0.6812 0.1709 0.1467 0.7756 0.6467 0.6420 0.7712 0.7766 0.6741 0 1 0 2 0 3 1 6 3 10 4 5 4 8 4 16 6 7 6 9 6 20 7 15 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006963313 -533.956686779651 -0.66043 -0.23198 -0.89242 -0.05313 -0.04814 -0.10128 0.90585 0.11801 1.02386 1.36196 3.46184 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:-.0266,2.5239,.6889;-.8398,2.0338,.46;.2515,2.1296,1.5217;1.0397,1.6508,-.5594;.3326,-2.5814,.6598;.6698,-3.1643,1.3471;-2.1096,.7944,.0259;-1.8492,.1539,.7375;1.1143,-2.047,.3804;-3.0499,.9625,.144;1.444,1.1079,-1.2633;.6667,.7334,-1.7263;2.4537,-1.0994,-.0872;2.8567,-1.5872,-.8123;2.1004,-.2783,-.507;-1.2042,-.8027,1.948;-.6466,-1.475,1.483;-.5665,-.1981,2.3429;-.9223,.1445,-2.359;-1.1592,.8623,-2.9542;-1.4272,.3339,-1.5412; 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 381.8793932618 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 3.068e-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:-.0266,2.5239,.6889;-.8398,2.0338,.46;.2515,2.1296,1.5217;1.0397,1.6508,-.5594;.3326,-2.5814,.6598;.6698,-3.1643,1.3471;-2.1096,.7944,.0259;-1.8492,.1539,.7375;1.1143,-2.047,.3804;-3.0499,.9625,.144;1.444,1.1079,-1.2633;.6667,.7334,-1.7263;2.4537,-1.0994,-.0872;2.8567,-1.5872,-.8123;2.1004,-.2783,-.507;-1.2042,-.8027,1.948;-.6466,-1.475,1.483;-.5665,-.1981,2.3429;-.9223,.1445,-2.359;-1.1592,.8623,-2.9542;-1.4272,.3339,-1.5412; 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 1542 GEPOL Volume 824.0450 GEPOL Surface-area 682.4589 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00489360 381.87939326 -915.88428686 -1496.80691173 580.92262487 -0.06896473 -1064.68793959 530.68304600 2.00625957 34.999948449470 34.999948449470 69.999896898939 -35.082004971763 -3.125412671802 -38.207417643565 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 -530.2845 -530.0727 -530.0667 -530.0305 -530.0250 -529.9860 -529.7662 -30.5036 -30.2325 -30.1488 -29.9936 -29.7662 -29.6586 -29.4034 -16.2298 -15.8872 -15.8397 -15.8052 -15.7867 -15.7260 -15.5405 -13.1775 -12.8824 -12.6222 -12.3647 -12.0803 -11.8292 -11.5124 -10.1869 -10.0104 -9.9775 -9.9505 -9.8803 -9.8479 -9.7410 2.8465 4.2258 4.2618 4.8999 5.2261 6.0272 6.8458 7.8077 8.4437 8.6234 9.0104 9.4565 9.5844 10.3171 22.3442 22.7521 22.9754 23.1272 23.5552 24.3134 24.6008 25.0694 25.7015 25.8782 26.2036 26.3165 26.7006 27.1465 27.3603 27.6371 28.1275 28.9119 28.9867 29.3690 30.2981 30.9474 31.1759 31.9505 32.0777 32.3383 32.8560 33.3410 33.7822 33.9752 34.4557 35.4078 35.8425 39.1884 39.8494 45.7759 47.9393 48.1305 48.2129 48.2423 48.2924 48.4722 48.5275 48.5333 48.7155 48.7867 48.8492 48.8753 48.9061 49.0068 49.1254 49.1710 49.4059 49.4962 49.5609 50.9008 51.5287 52.5897 53.1168 53.5532 53.9271 54.2251 55.8966 67.6462 68.1505 68.8269 68.8823 69.4344 69.9795 70.1123 73.8564 74.1395 74.7129 74.9822 75.4324 75.8297 76.1021 686.0968 690.4800 691.6858 692.5248 695.3255 695.8367 696.2594 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 -0.909902 0.456680 0.458231 0.445051 -0.918270 0.458474 -0.902307 0.472610 0.461646 0.469424 -0.946172 0.447001 -0.920235 0.457364 0.460780 -0.918581 0.464237 0.458140 -0.913287 0.457314 0.461804 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 8.9099 0.5433 0.5418 0.5549 8.9183 0.5415 8.9023 0.5274 0.5384 0.5306 8.9462 0.5530 8.9202 0.5426 0.5392 8.9186 0.5358 0.5419 8.9133 0.5427 0.5382 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 -0.9099 0.4567 0.4582 0.4451 -0.9183 0.4585 -0.9023 0.4726 0.4616 0.4694 -0.9462 0.4470 -0.9202 0.4574 0.4608 -0.9186 0.4642 0.4581 -0.9133 0.4573 0.4618 1.6272 0.8152 0.7756 0.8274 1.6246 0.7737 1.6848 0.8009 0.8149 0.7651 1.5932 0.8271 1.6206 0.7746 0.8167 1.6262 0.8123 0.7762 1.6259 0.7750 0.8102 1.6272 0.8152 0.7756 0.8274 1.6246 0.7737 1.6848 0.8009 0.8149 0.7651 1.5932 0.8271 1.6206 0.7746 0.8167 1.6262 0.8123 0.7762 1.6259 0.7750 0.8102 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6850 0.7743 0.1364 0.1277 0.6928 0.7748 0.6469 0.1710 0.6210 0.7624 0.1336 0.1767 0.1672 0.6808 0.1718 0.1469 0.7758 0.6456 0.6421 0.7715 0.7766 0.6743 0 1 0 2 0 3 1 6 3 10 4 5 4 8 4 16 6 7 6 9 6 20 7 15 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006965021 -533.956764509775 -0.64433 -0.23335 -0.87768 -0.05316 -0.04325 -0.09641 0.90737 0.11569 1.02307 1.35140 3.43499 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:-.0126,2.5173,.702;-.8285,2.0326,.4716;.2741,2.1074,1.5232;1.0319,1.6461,-.5601;.339,-2.5736,.661;.6802,-3.1598,1.3428;-2.0979,.7984,.0196;-1.8427,.1633,.7354;1.1181,-2.0363,.3809;-3.034,.9805,.1407;1.4318,1.1009,-1.265;.6545,.726,-1.7274;2.4465,-1.0838,-.0868;2.8564,-1.5729,-.8046;2.088,-.2678,-.5131;-1.217,-.8108,1.9484;-.6441,-1.467,1.4822;-.5965,-.2163,2.3814;-.9264,.1345,-2.3732;-1.163,.8482,-2.9733;-1.4296,.3305,-1.5565; 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 382.1528076164 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 3.045e-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:-.0126,2.5173,.702;-.8285,2.0326,.4716;.2741,2.1074,1.5232;1.0319,1.6461,-.5601;.339,-2.5736,.661;.6802,-3.1598,1.3428;-2.0979,.7984,.0196;-1.8427,.1633,.7354;1.1181,-2.0363,.3809;-3.034,.9805,.1407;1.4318,1.1009,-1.265;.6545,.726,-1.7274;2.4465,-1.0838,-.0868;2.8564,-1.5729,-.8046;2.088,-.2678,-.5131;-1.217,-.8108,1.9484;-.6441,-1.467,1.4822;-.5965,-.2163,2.3814;-.9264,.1345,-2.3732;-1.163,.8482,-2.9733;-1.4296,.3305,-1.5565; 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 1536 GEPOL Volume 823.2332 GEPOL Surface-area 681.8528 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00499707 382.15280762 -916.15780468 -1497.36023402 581.20242934 -0.06894332 -1064.70932753 530.70433047 2.00621941 34.999964662216 34.999964662216 69.999929324432 -35.084909909738 -3.125776561425 -38.210686471163 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 -530.2830 -530.0742 -530.0589 -530.0385 -530.0078 -529.9621 -529.7734 -30.5130 -30.2356 -30.1607 -30.0051 -29.7735 -29.6640 -29.4034 -16.2388 -15.8964 -15.8408 -15.8255 -15.8024 -15.7417 -15.5646 -13.1711 -12.8871 -12.6129 -12.3693 -12.0766 -11.8248 -11.5127 -10.1913 -10.0133 -9.9733 -9.9568 -9.8802 -9.8435 -9.7432 2.8627 4.2443 4.2697 4.9159 5.2346 6.0136 6.8616 7.8190 8.4413 8.6178 9.0376 9.4743 9.6360 10.3660 22.3200 22.7566 23.0159 23.1446 23.5516 24.3372 24.6186 25.0622 25.7122 25.8824 26.1790 26.3101 26.7046 27.1415 27.3460 27.6537 28.1038 28.8813 29.0033 29.3834 30.3416 30.9640 31.1922 31.9674 32.1261 32.3583 32.8960 33.4011 33.7575 33.9585 34.4642 35.3786 35.8145 39.1807 39.8598 45.7984 47.9427 48.1184 48.2179 48.2451 48.3026 48.4789 48.5170 48.5359 48.7180 48.7762 48.8420 48.8633 48.9080 49.0051 49.1217 49.1959 49.4189 49.5063 49.5758 50.9128 51.5145 52.5946 53.1562 53.5630 53.9309 54.1913 55.8686 67.6579 68.1824 68.8984 68.9982 69.5332 70.0307 70.1746 73.8414 74.0769 74.8608 75.0263 75.4725 75.9463 76.2852 686.1183 690.5385 691.7015 692.5176 695.3693 695.8725 696.3394 -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 -0.909598 0.456682 0.458140 0.445574 -0.919045 0.458148 -0.902026 0.472584 0.461853 0.469375 -0.946201 0.447403 -0.921717 0.457010 0.461577 -0.918899 0.464137 0.458292 -0.912742 0.457555 0.461895 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 8.9096 0.5433 0.5419 0.5544 8.9190 0.5419 8.9020 0.5274 0.5381 0.5306 8.9462 0.5526 8.9217 0.5430 0.5384 8.9189 0.5359 0.5417 8.9127 0.5424 0.5381 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 -0.9096 0.4567 0.4581 0.4456 -0.9190 0.4581 -0.9020 0.4726 0.4619 0.4694 -0.9462 0.4474 -0.9217 0.4570 0.4616 -0.9189 0.4641 0.4583 -0.9127 0.4576 0.4619 1.6278 0.8152 0.7757 0.8271 1.6232 0.7741 1.6851 0.8013 0.8148 0.7651 1.5936 0.8269 1.6188 0.7749 0.8160 1.6253 0.8125 0.7759 1.6268 0.7748 0.8099 1.6278 0.8152 0.7757 0.8271 1.6232 0.7741 1.6851 0.8013 0.8148 0.7651 1.5936 0.8269 1.6188 0.7749 0.8160 1.6253 0.8125 0.7759 1.6268 0.7748 0.8099 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6849 0.7744 0.1375 0.1280 0.6912 0.7751 0.6456 0.1707 0.6221 0.7626 0.1327 0.1757 0.1683 0.6797 0.1745 0.1476 0.7760 0.6422 0.6424 0.7718 0.7764 0.6750 0 1 0 2 0 3 1 6 3 10 4 5 4 8 4 16 6 7 6 9 6 20 7 15 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006968581 -533.956841215392 -0.63393 -0.23684 -0.87077 -0.04301 -0.02916 -0.07217 0.92483 0.10765 1.03248 1.35258 3.43799 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:-.0044,2.5128,.7079;-.8218,2.0315,.4757;.2821,2.0979,1.5271;1.0285,1.6439,-.5617;.3408,-2.5691,.6618;.6837,-3.1558,1.3426;-2.0928,.8024,.0186;-1.8409,.1602,.7296;1.1191,-2.0302,.3811;-3.0285,.988,.1407;1.4276,1.1,-1.2682;.6505,.7263,-1.732;2.4457,-1.0777,-.086;2.8579,-1.5677,-.8029;2.0852,-.2625,-.5142;-1.2243,-.8131,1.9504;-.6494,-1.4705,1.4879;-.6062,-.2202,2.3888;-.9283,.1306,-2.3777;-1.1655,.8428,-2.9794;-1.4308,.3279,-1.5609; 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 382.1645586982 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 3.053e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 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:-.0044,2.5128,.7079;-.8218,2.0315,.4757;.2821,2.0979,1.5271;1.0285,1.6439,-.5617;.3408,-2.5691,.6618;.6837,-3.1558,1.3426;-2.0928,.8024,.0186;-1.8409,.1602,.7296;1.1191,-2.0302,.3811;-3.0285,.988,.1407;1.4276,1.1,-1.2682;.6505,.7263,-1.732;2.4457,-1.0777,-.086;2.8579,-1.5677,-.8029;2.0852,-.2625,-.5142;-1.2243,-.8131,1.9504;-.6494,-1.4705,1.4879;-.6062,-.2202,2.3888;-.9283,.1306,-2.3777;-1.1655,.8428,-2.9794;-1.4308,.3279,-1.5609; 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 1535 GEPOL Volume 823.2186 GEPOL Surface-area 681.8029 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00504993 382.16455870 -916.16960863 -1497.39387788 581.22426925 -0.06889527 -1064.70448018 530.69943025 2.00622880 34.999972651242 34.999972651242 69.999945302485 -35.084207762882 -3.125749196615 -38.209956959497 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 -530.2922 -530.0782 -530.0615 -530.0419 -530.0048 -529.9611 -529.7786 -30.5102 -30.2291 -30.1593 -30.0055 -29.7690 -29.6615 -29.3993 -16.2352 -15.8952 -15.8365 -15.8239 -15.7990 -15.7422 -15.5701 -13.1687 -12.8869 -12.6108 -12.3699 -12.0750 -11.8241 -11.5117 -10.1931 -10.0098 -9.9709 -9.9571 -9.8814 -9.8412 -9.7435 2.8622 4.2432 4.2672 4.9135 5.2305 6.0108 6.8623 7.8170 8.4372 8.6108 9.0404 9.4704 9.6319 10.3620 22.3098 22.7594 23.0196 23.1526 23.5470 24.3435 24.6198 25.0553 25.7066 25.8799 26.1720 26.3089 26.7021 27.1280 27.3411 27.6549 28.0940 28.8706 29.0034 29.3851 30.3606 30.9628 31.1804 31.9475 32.1227 32.3624 32.9019 33.4050 33.7533 33.9549 34.4608 35.3772 35.8110 39.1786 39.8473 45.7941 47.9447 48.1203 48.2167 48.2496 48.3063 48.4847 48.5161 48.5366 48.7215 48.7728 48.8424 48.8591 48.9098 49.0080 49.1224 49.2044 49.4232 49.5097 49.5813 50.9129 51.5179 52.5928 53.1449 53.5653 53.9312 54.1759 55.8617 67.6457 68.1735 68.8719 68.9828 69.5305 70.0072 70.1829 73.8428 74.0435 74.8686 75.0310 75.4667 75.8749 76.3087 686.1096 690.5359 691.6871 692.5162 695.3680 695.8498 696.3557 -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 -0.909606 0.456753 0.458195 0.445748 -0.919314 0.458042 -0.901827 0.472498 0.461752 0.469438 -0.946345 0.447490 -0.922015 0.456961 0.461743 -0.918909 0.464076 0.458321 -0.912524 0.457677 0.461847 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 8.9096 0.5432 0.5418 0.5543 8.9193 0.5420 8.9018 0.5275 0.5382 0.5306 8.9463 0.5525 8.9220 0.5430 0.5383 8.9189 0.5359 0.5417 8.9125 0.5423 0.5382 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 -0.9096 0.4568 0.4582 0.4457 -0.9193 0.4580 -0.9018 0.4725 0.4618 0.4694 -0.9463 0.4475 -0.9220 0.4570 0.4617 -0.9189 0.4641 0.4583 -0.9125 0.4577 0.4618 1.6280 0.8151 0.7757 0.8270 1.6228 0.7741 1.6855 0.8014 0.8150 0.7650 1.5936 0.8268 1.6185 0.7750 0.8158 1.6253 0.8125 0.7759 1.6271 0.7747 0.8099 1.6280 0.8151 0.7757 0.8270 1.6228 0.7741 1.6855 0.8014 0.8150 0.7650 1.5936 0.8268 1.6185 0.7750 0.8158 1.6253 0.8125 0.7759 1.6271 0.7747 0.8099 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6845 0.7743 0.1381 0.1283 0.6905 0.7752 0.6452 0.1705 0.6225 0.7625 0.1323 0.1754 0.1689 0.6795 0.1753 0.1477 0.7760 0.6412 0.6427 0.7718 0.7763 0.6753 0 1 0 2 0 3 1 6 3 10 4 5 4 8 4 16 6 7 6 9 6 20 7 15 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006968137 -533.956870239038 -0.63662 -0.23841 -0.87503 -0.05021 -0.02435 -0.07456 0.92275 0.10516 1.02791 1.35198 3.43645 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:.0158,2.4984,.722;-.8051,2.0233,.4884;.3049,2.0728,1.5359;1.0213,1.6406,-.5685;.3465,-2.5577,.6636;.6914,-3.1447,1.3437;-2.0814,.8086,.0154;-1.8409,.1638,.7288;1.1234,-2.0141,.3841;-3.0154,1.0085,.1367;1.4182,1.1,-1.2791;.6408,.7251,-1.7421;2.4444,-1.0613,-.0843;2.8623,-1.5547,-.7976;2.0805,-.2487,-.5193;-1.2441,-.8222,1.9537;-.6633,-1.4763,1.493;-.633,-.2331,2.4078;-.9328,.1201,-2.3884;-1.1721,.8288,-2.9936;-1.4331,.3205,-1.5712; 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 382.1905321504 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 3.061e-02 Time for diagonalization 0.006 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 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0158,2.4984,.722;-.8051,2.0233,.4884;.3049,2.0728,1.5359;1.0213,1.6406,-.5685;.3465,-2.5577,.6636;.6914,-3.1447,1.3437;-2.0814,.8086,.0154;-1.8409,.1638,.7288;1.1234,-2.0141,.3841;-3.0154,1.0085,.1367;1.4182,1.1,-1.2791;.6408,.7251,-1.7421;2.4444,-1.0613,-.0843;2.8623,-1.5547,-.7976;2.0805,-.2487,-.5193;-1.2441,-.8222,1.9537;-.6633,-1.4763,1.493;-.633,-.2331,2.4078;-.9328,.1201,-2.3884;-1.1721,.8288,-2.9936;-1.4331,.3205,-1.5712; 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 823.2224 GEPOL Surface-area 681.7428 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00514617 382.19053215 -916.19567832 -1497.47053934 581.27486102 -0.06896298 -1064.69283867 530.68769250 2.00625124 34.999988016045 34.999988016045 69.999976032090 -35.082449152802 -3.125676450603 -38.208125603405 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 -530.3066 -530.0843 -530.0666 -530.0499 -530.0008 -529.9703 -529.7809 -30.5043 -30.2171 -30.1560 -30.0070 -29.7610 -29.6539 -29.3898 -16.2216 -15.8952 -15.8342 -15.8203 -15.7919 -15.7390 -15.5780 -13.1622 -12.8869 -12.6065 -12.3719 -12.0699 -11.8248 -11.5115 -10.1943 -10.0071 -9.9702 -9.9589 -9.8823 -9.8371 -9.7410 2.8602 4.2390 4.2626 4.9071 5.2202 5.9998 6.8619 7.8097 8.4192 8.5958 9.0487 9.4679 9.6181 10.3578 22.2865 22.7546 23.0296 23.1744 23.5470 24.3517 24.6256 25.0392 25.6962 25.8720 26.1514 26.2977 26.6968 27.1067 27.3252 27.6518 28.0728 28.8421 29.0044 29.3963 30.3980 30.9485 31.1848 31.9099 32.1192 32.3639 32.9079 33.4279 33.7159 33.9417 34.4603 35.3849 35.7851 39.1754 39.8215 45.7855 47.9502 48.1182 48.2165 48.2590 48.3171 48.4937 48.5168 48.5435 48.7275 48.7650 48.8405 48.8539 48.9158 49.0091 49.1196 49.2183 49.4267 49.5142 49.5885 50.9203 51.5293 52.5891 53.1249 53.5735 53.9247 54.1458 55.8420 67.6297 68.1479 68.8234 68.9587 69.5390 69.9623 70.2300 73.8023 73.9614 74.8636 75.0508 75.4301 75.8356 76.3456 686.0941 690.5304 691.6623 692.5168 695.3667 695.8244 696.3951 -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 -0.909472 0.456887 0.458216 0.446143 -0.919959 0.457819 -0.901512 0.472249 0.461719 0.469463 -0.946552 0.447594 -0.922806 0.456903 0.462075 -0.918856 0.463991 0.458404 -0.912039 0.457939 0.461796 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 8.9095 0.5431 0.5418 0.5539 8.9200 0.5422 8.9015 0.5278 0.5383 0.5305 8.9466 0.5524 8.9228 0.5431 0.5379 8.9189 0.5360 0.5416 8.9120 0.5421 0.5382 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 -0.9095 0.4569 0.4582 0.4461 -0.9200 0.4578 -0.9015 0.4722 0.4617 0.4695 -0.9466 0.4476 -0.9228 0.4569 0.4621 -0.9189 0.4640 0.4584 -0.9120 0.4579 0.4618 1.6284 0.8150 0.7757 0.8268 1.6218 0.7743 1.6860 0.8017 0.8150 0.7650 1.5938 0.8269 1.6177 0.7751 0.8154 1.6254 0.8125 0.7758 1.6279 0.7745 0.8098 1.6284 0.8150 0.7757 0.8268 1.6218 0.7743 1.6860 0.8017 0.8150 0.7650 1.5938 0.8269 1.6177 0.7751 0.8154 1.6254 0.8125 0.7758 1.6279 0.7745 0.8098 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6837 0.7743 0.1394 0.1290 0.6889 0.7753 0.6443 0.1701 0.6230 0.7626 0.1315 0.1751 0.1699 0.6790 0.1770 0.1481 0.7759 0.6389 0.6431 0.7718 0.7761 0.6761 0 1 0 2 0 3 1 6 3 10 4 5 4 8 4 16 6 7 6 9 6 20 7 15 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006966453 -533.956907501068 -0.64200 -0.24063 -0.88263 -0.05003 -0.01474 -0.06477 0.93230 0.10015 1.03246 1.35985 3.45646 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:.0421,2.4761,.7389;-.7854,2.012,.5045;.3341,2.0354,1.5444;1.0183,1.6359,-.5764;.3537,-2.5427,.6689;.7036,-3.1285,1.3474;-2.0688,.8168,.0143;-1.8446,.1632,.7258;1.1267,-1.9924,.3889;-2.9995,1.0343,.1345;1.4109,1.1037,-1.2964;.6322,.7252,-1.7544;2.4432,-1.0397,-.0827;2.8667,-1.5371,-.7903;2.0721,-.2342,-.5279;-1.2711,-.834,1.9542;-.6791,-1.4804,1.4957;-.6705,-.2474,2.427;-.9381,.1078,-2.397;-1.1826,.8081,-3.0101;-1.4357,.3154,-1.5801; 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 382.2978821453 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 3.062e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.014 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:.0421,2.4761,.7389;-.7854,2.012,.5045;.3341,2.0354,1.5444;1.0183,1.6359,-.5764;.3537,-2.5427,.6689;.7036,-3.1285,1.3474;-2.0688,.8168,.0143;-1.8446,.1632,.7258;1.1267,-1.9924,.3889;-2.9995,1.0343,.1345;1.4109,1.1037,-1.2964;.6322,.7252,-1.7544;2.4432,-1.0397,-.0827;2.8667,-1.5371,-.7903;2.0721,-.2342,-.5279;-1.2711,-.834,1.9542;-.6791,-1.4804,1.4957;-.6705,-.2474,2.427;-.9381,.1078,-2.397;-1.1826,.8081,-3.0101;-1.4357,.3154,-1.5801; 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 1543 GEPOL Volume 823.0735 GEPOL Surface-area 681.5769 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00522532 382.29788215 -916.30310747 -1497.69659118 581.39348371 -0.06907526 -1064.68342495 530.67819963 2.00626938 35.000007829818 35.000007829818 70.000015659637 -35.081154093441 -3.125671622067 -38.206825715508 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 -530.3108 -530.0860 -530.0719 -530.0569 -529.9946 -529.9667 -529.7859 -30.5005 -30.2088 -30.1544 -30.0067 -29.7551 -29.6473 -29.3821 -16.2086 -15.8916 -15.8351 -15.8159 -15.7841 -15.7371 -15.5819 -13.1575 -12.8839 -12.6050 -12.3724 -12.0665 -11.8303 -11.5146 -10.1940 -10.0037 -9.9700 -9.9583 -9.8830 -9.8292 -9.7396 2.8593 4.2377 4.2629 4.9050 5.2154 5.9918 6.8659 7.8095 8.3971 8.5839 9.0582 9.4692 9.6127 10.3607 22.2583 22.7541 23.0395 23.1946 23.5434 24.3623 24.6406 25.0318 25.6942 25.8657 26.1321 26.2923 26.6916 27.0849 27.3160 27.6599 28.0474 28.8095 29.0226 29.4240 30.4416 30.9286 31.1862 31.8792 32.1292 32.3692 32.9152 33.4674 33.6798 33.9403 34.4615 35.3921 35.7591 39.1741 39.8000 45.7864 47.9588 48.1168 48.2121 48.2656 48.3246 48.4975 48.5161 48.5525 48.7308 48.7590 48.8409 48.8502 48.9209 49.0089 49.1248 49.2300 49.4305 49.5187 49.5958 50.9248 51.5491 52.5865 53.1090 53.5738 53.9222 54.1119 55.8235 67.6105 68.1247 68.7792 68.9633 69.5595 69.9453 70.2877 73.7870 73.8799 74.8644 75.0653 75.4200 75.8096 76.3496 686.0881 690.5391 691.6534 692.5185 695.3755 695.8099 696.4355 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 -0.909402 0.457033 0.458188 0.446589 -0.920382 0.457661 -0.901131 0.472101 0.461692 0.469349 -0.946802 0.447644 -0.923215 0.456731 0.462076 -0.918821 0.464049 0.458396 -0.911629 0.458157 0.461716 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 8.9094 0.5430 0.5418 0.5534 8.9204 0.5423 8.9011 0.5279 0.5383 0.5307 8.9468 0.5524 8.9232 0.5433 0.5379 8.9188 0.5360 0.5416 8.9116 0.5418 0.5383 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 -0.9094 0.4570 0.4582 0.4466 -0.9204 0.4577 -0.9011 0.4721 0.4617 0.4693 -0.9468 0.4476 -0.9232 0.4567 0.4621 -0.9188 0.4640 0.4584 -0.9116 0.4582 0.4617 1.6288 0.8149 0.7758 0.8265 1.6210 0.7744 1.6866 0.8018 0.8151 0.7650 1.5939 0.8269 1.6171 0.7753 0.8153 1.6255 0.8124 0.7758 1.6284 0.7744 0.8096 1.6288 0.8149 0.7758 0.8265 1.6210 0.7744 1.6866 0.8018 0.8151 0.7650 1.5939 0.8269 1.6171 0.7753 0.8153 1.6255 0.8124 0.7758 1.6284 0.7744 0.8096 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6827 0.7743 0.1407 0.1300 0.6872 0.7754 0.6435 0.1698 0.6233 0.7627 0.1306 0.1750 0.1707 0.6789 0.1787 0.1483 0.7761 0.6371 0.6432 0.7719 0.7759 0.6769 0 1 0 2 0 3 1 6 3 10 4 5 4 8 4 16 6 7 6 9 6 20 7 15 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006968648 -533.956923355970 -0.65542 -0.24265 -0.89807 -0.05518 -0.00881 -0.06399 0.93907 0.09681 1.03588 1.37247 3.48854 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:.0449,2.4692,.7396;-.7832,2.006,.506;.3371,2.0278,1.544;1.0219,1.6377,-.5788;.3537,-2.5403,.6713;.7044,-3.1245,1.3506;-2.0699,.8162,.016;-1.849,.1631,.7286;1.1259,-1.9897,.3907;-2.9996,1.0365,.1347;1.4139,1.1077,-1.3009;.6344,.7284,-1.7569;2.4435,-1.0374,-.083;2.8667,-1.5357,-.7894;2.0746,-.2331,-.53;-1.2753,-.8356,1.9523;-.6823,-1.4799,1.4926;-.6749,-.2465,2.4204;-.938,.1071,-2.3938;-1.1856,.8052,-3.0081;-1.4351,.3153,-1.5768; 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 382.3908593673 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 3.055e-02 Time for diagonalization 0.006 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 0.013 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:.0449,2.4692,.7396;-.7832,2.006,.506;.3371,2.0278,1.544;1.0219,1.6377,-.5788;.3537,-2.5403,.6713;.7044,-3.1245,1.3506;-2.0699,.8162,.016;-1.849,.1631,.7286;1.1259,-1.9897,.3907;-2.9996,1.0365,.1347;1.4139,1.1077,-1.3009;.6344,.7284,-1.7569;2.4435,-1.0374,-.083;2.8667,-1.5357,-.7894;2.0746,-.2331,-.53;-1.2753,-.8356,1.9523;-.6823,-1.4799,1.4926;-.6749,-.2465,2.4204;-.938,.1071,-2.3938;-1.1856,.8052,-3.0081;-1.4351,.3153,-1.5768; 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 822.8385 GEPOL Surface-area 681.3778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00525171 382.39085937 -916.39611107 -1497.86857092 581.47245985 -0.06911728 -1064.68968594 530.68443423 2.00625761 35.000005887349 35.000005887349 70.000011774698 -35.082131897648 -3.125774329881 -38.207906227530 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 -530.3031 -530.0852 -530.0642 -530.0529 -529.9981 -529.9629 -529.7801 -30.5066 -30.2153 -30.1577 -30.0086 -29.7606 -29.6512 -29.3853 -16.2128 -15.8957 -15.8357 -15.8181 -15.7871 -15.7396 -15.5776 -13.1618 -12.8836 -12.6106 -12.3737 -12.0685 -11.8333 -11.5170 -10.1935 -10.0046 -9.9709 -9.9594 -9.8824 -9.8311 -9.7372 2.8613 4.2412 4.2654 4.9076 5.2202 6.0033 6.8741 7.8186 8.4030 8.5930 9.0639 9.4740 9.6181 10.3675 22.2577 22.7494 23.0299 23.1925 23.5456 24.3597 24.6456 25.0407 25.6982 25.8657 26.1382 26.2983 26.6923 27.0915 27.3205 27.6636 28.0582 28.8151 29.0264 29.4393 30.4411 30.9259 31.1944 31.8875 32.1311 32.3667 32.9206 33.4905 33.6842 33.9523 34.4696 35.4036 35.7709 39.1813 39.8022 45.7945 47.9572 48.1165 48.2122 48.2592 48.3198 48.4930 48.5125 48.5498 48.7281 48.7590 48.8416 48.8510 48.9199 49.0077 49.1238 49.2216 49.4285 49.5143 49.5913 50.9248 51.5556 52.5897 53.1097 53.5729 53.9267 54.1116 55.8292 67.6328 68.1415 68.8082 68.9788 69.5630 69.9854 70.2953 73.8116 73.9015 74.8777 75.0682 75.4409 75.8576 76.3349 686.0986 690.5478 691.6758 692.5341 695.3869 695.8264 696.4278 -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 -0.909536 0.457067 0.458210 0.446624 -0.920206 0.457756 -0.901165 0.472166 0.461754 0.469273 -0.946873 0.447489 -0.922844 0.456726 0.461801 -0.918688 0.464109 0.458293 -0.911748 0.458098 0.461696 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 8.9095 0.5429 0.5418 0.5534 8.9202 0.5422 8.9012 0.5278 0.5382 0.5307 8.9469 0.5525 8.9228 0.5433 0.5382 8.9187 0.5359 0.5417 8.9117 0.5419 0.5383 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 -0.9095 0.4571 0.4582 0.4466 -0.9202 0.4578 -0.9012 0.4722 0.4618 0.4693 -0.9469 0.4475 -0.9228 0.4567 0.4618 -0.9187 0.4641 0.4583 -0.9117 0.4581 0.4617 1.6287 0.8149 0.7757 0.8265 1.6214 0.7743 1.6866 0.8017 0.8150 0.7651 1.5938 0.8271 1.6175 0.7753 0.8157 1.6258 0.8123 0.7759 1.6282 0.7744 0.8097 1.6287 0.8149 0.7757 0.8265 1.6214 0.7743 1.6866 0.8017 0.8150 0.7651 1.5938 0.8271 1.6175 0.7753 0.8157 1.6258 0.8123 0.7759 1.6282 0.7744 0.8097 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6825 0.7743 0.1407 0.1302 0.6871 0.7753 0.6438 0.1700 0.6228 0.7628 0.1307 0.1754 0.1704 0.6793 0.1784 0.1480 0.7761 0.6379 0.6431 0.7719 0.7760 0.6768 0 1 0 2 0 3 1 6 3 10 4 5 4 8 4 16 6 7 6 9 6 20 7 15 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006971760 -533.956941124352 -0.65748 -0.24195 -0.89943 -0.05263 -0.01279 -0.06542 0.93584 0.09938 1.03522 1.37293 3.48970 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:.0449,2.4692,.7396;-.7832,2.006,.506;.3371,2.0278,1.544;1.0219,1.6377,-.5788;.3537,-2.5403,.6713;.7044,-3.1245,1.3506;-2.0699,.8162,.016;-1.849,.1631,.7286;1.1259,-1.9897,.3907;-2.9996,1.0365,.1347;1.4139,1.1077,-1.3009;.6344,.7284,-1.7569;2.4435,-1.0374,-.083;2.8667,-1.5357,-.7894;2.0746,-.2331,-.53;-1.2753,-.8356,1.9523;-.6823,-1.4799,1.4926;-.6749,-.2465,2.4204;-.938,.1071,-2.3938;-1.1856,.8052,-3.0081;-1.4351,.3153,-1.5768; 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 382.3908593673 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 3.055e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 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:.0449,2.4692,.7396;-.7832,2.006,.506;.3371,2.0278,1.544;1.0219,1.6377,-.5788;.3537,-2.5403,.6713;.7044,-3.1245,1.3506;-2.0699,.8162,.016;-1.849,.1631,.7286;1.1259,-1.9897,.3907;-2.9996,1.0365,.1347;1.4139,1.1077,-1.3009;.6344,.7284,-1.7569;2.4435,-1.0374,-.083;2.8667,-1.5357,-.7894;2.0746,-.2331,-.53;-1.2753,-.8356,1.9523;-.6823,-1.4799,1.4926;-.6749,-.2465,2.4204;-.938,.1071,-2.3938;-1.1856,.8052,-3.0081;-1.4351,.3153,-1.5768; 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 822.8385 GEPOL Surface-area 681.3778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00523926 382.39085937 -916.39609863 -1497.86790745 581.47180882 -0.06911848 -1064.68882812 530.68358886 2.00625919 35.000005887467 35.000005887467 70.000011774934 -35.082108748005 -3.125773602178 -38.207882350183 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 -530.3019 -530.0819 -530.0638 -530.0528 -529.9959 -529.9601 -529.7817 -30.5057 -30.2143 -30.1571 -30.0075 -29.7595 -29.6507 -29.3848 -16.2120 -15.8953 -15.8352 -15.8173 -15.7861 -15.7384 -15.5777 -13.1614 -12.8831 -12.6104 -12.3729 -12.0682 -11.8327 -11.5165 -10.1927 -10.0040 -9.9702 -9.9585 -9.8819 -9.8304 -9.7374 2.8618 4.2416 4.2660 4.9081 5.2207 6.0038 6.8746 7.8190 8.4034 8.5933 9.0643 9.4741 9.6187 10.3680 22.2581 22.7497 23.0302 23.1930 23.5459 24.3603 24.6461 25.0413 25.6985 25.8663 26.1386 26.2989 26.6928 27.0919 27.3210 27.6640 28.0587 28.8154 29.0270 29.4399 30.4419 30.9264 31.1948 31.8879 32.1318 32.3674 32.9211 33.4910 33.6847 33.9528 34.4701 35.4041 35.7717 39.1815 39.8027 45.7952 47.9582 48.1170 48.2124 48.2597 48.3203 48.4935 48.5131 48.5503 48.7287 48.7598 48.8420 48.8515 48.9204 49.0080 49.1241 49.2223 49.4288 49.5149 49.5918 50.9252 51.5561 52.5902 53.1101 53.5733 53.9272 54.1118 55.8298 67.6336 68.1421 68.8085 68.9795 69.5635 69.9860 70.2955 73.8126 73.9019 74.8782 75.0681 75.4413 75.8581 76.3356 686.0998 690.5494 691.6764 692.5358 695.3884 695.8271 696.4280 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 -0.909507 0.457051 0.458196 0.446632 -0.920178 0.457748 -0.901164 0.472167 0.461742 0.469274 -0.946899 0.447482 -0.922805 0.456720 0.461784 -0.918697 0.464116 0.458301 -0.911748 0.458095 0.461691 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 8.9095 0.5429 0.5418 0.5534 8.9202 0.5423 8.9012 0.5278 0.5383 0.5307 8.9469 0.5525 8.9228 0.5433 0.5382 8.9187 0.5359 0.5417 8.9117 0.5419 0.5383 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 -0.9095 0.4571 0.4582 0.4466 -0.9202 0.4577 -0.9012 0.4722 0.4617 0.4693 -0.9469 0.4475 -0.9228 0.4567 0.4618 -0.9187 0.4641 0.4583 -0.9117 0.4581 0.4617 1.6288 0.8149 0.7758 0.8265 1.6214 0.7743 1.6866 0.8017 0.8150 0.7651 1.5938 0.8271 1.6175 0.7753 0.8157 1.6258 0.8123 0.7759 1.6281 0.7744 0.8097 1.6288 0.8149 0.7758 0.8265 1.6214 0.7743 1.6866 0.8017 0.8150 0.7651 1.5938 0.8271 1.6175 0.7753 0.8157 1.6258 0.8123 0.7759 1.6281 0.7744 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6825 0.7743 0.1407 0.1302 0.6871 0.7753 0.6438 0.1700 0.6228 0.7628 0.1307 0.1754 0.1704 0.6793 0.1783 0.1480 0.7761 0.6380 0.6430 0.7719 0.7760 0.6768 0 1 0 2 0 3 1 6 3 10 4 5 4 8 4 16 6 7 6 9 6 20 7 15 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006971760 -533.956928676505 -0.65748 -0.24190 -0.89938 -0.05263 -0.01283 -0.06546 0.93584 0.09950 1.03534 1.37299 3.48986