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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0692,-1.3414,-2.0701;-.1251,-.3856,-2.1293;-.44,-1.6425,-1.2943;1.0438,-.8127,1.935;-.3092,-2.004,.8887;-1.2063,1.5951,-1.5219;.6078,.9736,2.0249;1.0122,1.4684,2.744;-2.6204,1.8153,-.6657;-2.6156,2.7371,-.3895;1.0564,1.2771,1.1959;-2.45,1.3032,.1635;-1.1541,-2.0094,.3762;-1.5591,-2.865,.5497;1.2052,-1.7392,1.6704;1.7581,-1.6497,.8726;-.349,1.4172,-1.9882;-.3721,1.941,-2.795;2.4291,-1.1102,-.7745;1.6191,-1.245,-1.3241;3.1537,-1.5125,-1.2627;-2.0728,.3794,1.5337;-1.1861,.6995,1.7855;-1.8911,-.5001,1.1515;1.8153,1.6108,-.2879;2.1993,.7338,-.4686;1.0546,1.6529,-.9028; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.9320194983 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 3.114e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0692,-1.3414,-2.0701;-.1251,-.3856,-2.1293;-.44,-1.6425,-1.2943;1.0438,-.8127,1.935;-.3092,-2.004,.8887;-1.2063,1.5951,-1.5219;.6078,.9736,2.0249;1.0122,1.4684,2.744;-2.6204,1.8153,-.6657;-2.6156,2.7371,-.3895;1.0564,1.2771,1.1959;-2.45,1.3032,.1635;-1.1541,-2.0094,.3762;-1.5591,-2.865,.5497;1.2052,-1.7392,1.6704;1.7581,-1.6497,.8726;-.349,1.4172,-1.9882;-.3721,1.941,-2.795;2.4291,-1.1102,-.7745;1.6191,-1.245,-1.3241;3.1537,-1.5125,-1.2627;-2.0728,.3794,1.5337;-1.1861,.6995,1.7855;-1.8911,-.5001,1.1515;1.8153,1.6108,-.2879;2.1993,.7338,-.4686;1.0546,1.6529,-.9028; 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 1921 GEPOL Volume 1036.8001 GEPOL Surface-area 808.6713 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59895303 615.93201950 -1302.53097253 -2174.33119657 871.80022404 -0.06288772 -1368.86108136 682.26212833 2.00635654 45.000021901768 45.000021901768 90.000043803536 -45.099131494053 -4.025950175826 -49.125081669879 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2808 -530.2507 -530.2391 -530.2068 -530.0477 -529.8983 -529.8787 -529.8686 -529.8455 -30.5522 -30.3241 -30.2185 -30.2140 -29.9553 -29.7735 -29.6839 -29.5290 -29.4109 -16.1515 -16.1168 -16.0899 -16.0599 -15.8441 -15.7293 -15.6862 -15.6539 -15.5605 -13.5478 -13.1878 -12.7266 -12.6480 -12.3558 -11.9619 -11.8940 -11.7780 -11.2056 -10.1586 -10.1337 -10.1099 -10.0961 -9.9603 -9.8707 -9.8580 -9.8010 -9.7868 2.8553 4.1188 4.3124 4.4444 5.0722 6.4698 6.5380 6.5860 6.6059 8.4260 8.6528 8.7490 8.9301 9.1943 9.4792 9.6153 9.8754 10.1539 22.1411 22.3721 23.0073 23.0605 23.3801 23.8752 24.1717 24.3749 24.6194 25.0830 25.2309 25.5007 25.6497 26.4562 26.8140 26.9672 27.0996 27.4016 27.9175 28.2335 28.5296 28.8422 29.2243 29.9320 30.4204 30.6834 30.8763 31.1380 31.4151 31.4564 32.2692 32.7115 32.9638 33.0329 33.1884 33.8502 34.1219 34.4317 35.0192 35.8776 37.4370 38.4603 38.9130 39.0124 39.8632 46.4834 47.4647 48.0232 48.1925 48.2373 48.2836 48.3830 48.4260 48.4923 48.5818 48.6065 48.6548 48.6752 48.6980 48.7777 48.8762 48.8910 48.9371 49.0210 49.0660 49.2148 49.2912 49.4550 50.0022 50.6761 51.0651 51.9117 53.1135 53.3231 53.3805 53.8282 54.0413 54.5264 54.8540 55.2966 55.6656 68.0780 68.8280 69.2259 69.4103 69.6317 69.9401 69.9988 70.2726 70.5828 74.1894 74.2878 74.5084 74.6458 74.7449 74.9001 75.2602 75.4870 76.3126 686.5708 688.8571 691.7661 692.8686 694.1048 695.4761 695.6873 695.8584 696.4891 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.942581 0.455265 0.451434 0.452585 0.463304 0.471577 -0.901671 0.467370 -0.918431 0.459205 0.465947 0.463335 -0.897817 0.467870 -0.937540 0.452116 -0.901429 0.467700 -0.903009 0.462201 0.466875 -0.940848 0.455524 0.453125 -0.940669 0.451105 0.457457 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9426 0.5447 0.5486 0.5474 0.5367 0.5284 8.9017 0.5326 8.9184 0.5408 0.5341 0.5367 8.8978 0.5321 8.9375 0.5479 8.9014 0.5323 8.9030 0.5378 0.5331 8.9408 0.5445 0.5469 8.9407 0.5489 0.5425 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9426 0.4553 0.4514 0.4526 0.4633 0.4716 -0.9017 0.4674 -0.9184 0.4592 0.4659 0.4633 -0.8978 0.4679 -0.9375 0.4521 -0.9014 0.4677 -0.9030 0.4622 0.4669 -0.9408 0.4555 0.4531 -0.9407 0.4511 0.4575 1.6009 0.8155 0.8185 0.8178 0.8115 0.8040 1.6800 0.7665 1.6263 0.7733 0.8103 0.8130 1.6845 0.7663 1.6081 0.8176 1.6847 0.7658 1.6736 0.8129 0.7677 1.6053 0.8146 0.8166 1.6065 0.8177 0.8141 1.6009 0.8155 0.8185 0.8178 0.8115 0.8040 1.6800 0.7665 1.6263 0.7733 0.8103 0.8130 1.6845 0.7663 1.6081 0.8176 1.6847 0.7658 1.6736 0.8129 0.7677 1.6053 0.8146 0.8166 1.6065 0.8177 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6878 0.6946 0.1742 0.1274 0.1246 0.1279 0.6905 0.6323 0.1750 0.1804 0.6207 0.7645 0.6274 0.1214 0.7740 0.6398 0.1794 0.1738 0.7647 0.1253 0.6973 0.1207 0.7639 0.1330 0.6343 0.7649 0.1170 0.6928 0.6929 0.7004 0.6814 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010752333 -686.525474601551 0.73435 -0.02290 0.71145 0.66455 0.07428 0.73884 -0.36535 -0.05437 -0.41972 1.10824 2.81693 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0695,-1.3407,-2.0695;-.1254,-.3852,-2.1309;-.4404,-1.6406,-1.2937;1.0426,-.815,1.9368;-.308,-2.0046,.8864;-1.2065,1.5955,-1.5215;.6095,.9718,2.0245;1.0036,1.4747,2.7438;-2.6206,1.8174,-.6652;-2.6102,2.7382,-.3861;1.0624,1.2738,1.1975;-2.4523,1.3015,.1624;-1.1553,-2.0086,.3775;-1.5574,-2.8663,.5471;1.2062,-1.7405,1.67;1.7581,-1.6477,.8718;-.3498,1.4171,-1.9888;-.3739,1.9401,-2.7962;2.4297,-1.1079,-.7756;1.6181,-1.2522,-1.3205;3.1543,-1.5119,-1.2625;-2.0717,.3806,1.5336;-1.1833,.6995,1.781;-1.8934,-.501,1.1549;1.8142,1.6119,-.2886;2.1997,.7353,-.4683;1.0533,1.6519,-.9033; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.9237609956 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 3.117e-02 Time for diagonalization 0.009 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 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0695,-1.3407,-2.0695;-.1254,-.3852,-2.1309;-.4404,-1.6406,-1.2937;1.0426,-.815,1.9368;-.308,-2.0046,.8864;-1.2065,1.5955,-1.5215;.6095,.9718,2.0245;1.0036,1.4747,2.7438;-2.6206,1.8174,-.6652;-2.6102,2.7382,-.3861;1.0624,1.2738,1.1975;-2.4523,1.3015,.1624;-1.1553,-2.0086,.3775;-1.5574,-2.8663,.5471;1.2062,-1.7405,1.67;1.7581,-1.6477,.8718;-.3498,1.4171,-1.9888;-.3739,1.9401,-2.7962;2.4297,-1.1079,-.7756;1.6181,-1.2522,-1.3205;3.1543,-1.5119,-1.2625;-2.0717,.3806,1.5336;-1.1833,.6995,1.781;-1.8934,-.501,1.1549;1.8142,1.6119,-.2886;2.1997,.7353,-.4683;1.0533,1.6519,-.9033; 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 1923 GEPOL Volume 1036.8196 GEPOL Surface-area 808.7051 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59895415 615.92376100 -1302.52271515 -2174.31358556 871.79087041 -0.06286999 -1368.86009452 682.26114036 2.00635800 45.000019946359 45.000019946359 90.000039892717 -45.099045753859 -4.025944925693 -49.124990679552 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4264 48.4899 48.5834 48.6053 48.6510 48.6751 48.6980 48.7789 48.8779 48.8867 48.9371 49.0255 49.0641 49.2140 49.2909 49.4547 50.0030 50.6798 51.0600 51.9150 53.1196 53.3175 53.3804 53.8335 54.0415 54.5269 54.8461 55.2968 55.6785 68.0782 68.8234 69.2264 69.4110 69.6269 69.9326 70.0035 70.2804 70.5757 74.2162 74.2813 74.4895 74.6551 74.7262 74.9067 75.3023 75.4731 76.3089 686.5687 688.8586 691.7611 692.8750 694.1092 695.4783 695.6888 695.8516 696.4892 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.942525 0.455262 0.451402 0.452681 0.463203 0.471542 -0.901633 0.467354 -0.918385 0.459193 0.465983 0.463330 -0.897787 0.467839 -0.937459 0.452034 -0.901385 0.467728 -0.903025 0.462271 0.466870 -0.941016 0.455447 0.453183 -0.940744 0.451222 0.457416 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9425 0.5447 0.5486 0.5473 0.5368 0.5285 8.9016 0.5326 8.9184 0.5408 0.5340 0.5367 8.8978 0.5322 8.9375 0.5480 8.9014 0.5323 8.9030 0.5377 0.5331 8.9410 0.5446 0.5468 8.9407 0.5488 0.5426 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9425 0.4553 0.4514 0.4527 0.4632 0.4715 -0.9016 0.4674 -0.9184 0.4592 0.4660 0.4633 -0.8978 0.4678 -0.9375 0.4520 -0.9014 0.4677 -0.9030 0.4623 0.4669 -0.9410 0.4554 0.4532 -0.9407 0.4512 0.4574 1.6010 0.8155 0.8185 0.8177 0.8116 0.8041 1.6801 0.7666 1.6264 0.7733 0.8103 0.8131 1.6844 0.7663 1.6082 0.8177 1.6847 0.7658 1.6736 0.8128 0.7677 1.6051 0.8148 0.8165 1.6064 0.8175 0.8142 1.6010 0.8155 0.8185 0.8177 0.8116 0.8041 1.6801 0.7666 1.6264 0.7733 0.8103 0.8131 1.6844 0.7663 1.6082 0.8177 1.6847 0.7658 1.6736 0.8128 0.7677 1.6051 0.8148 0.8165 1.6064 0.8175 0.8142 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6879 0.6946 0.1742 0.1274 0.1246 0.1277 0.6906 0.6325 0.1749 0.1805 0.6207 0.7645 0.6273 0.1218 0.7740 0.6399 0.1795 0.1738 0.7648 0.1251 0.6973 0.1207 0.7639 0.1330 0.6343 0.7649 0.1170 0.6925 0.6930 0.7003 0.6814 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010751973 -686.525471828150 0.73069 -0.02244 0.70825 0.65242 0.07465 0.72706 -0.36392 -0.05498 -0.41890 1.09805 2.79102 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0698,-1.3411,-2.0693;-.1257,-.3856,-2.1305;-.4397,-1.6413,-1.2935;1.0444,-.8154,1.9369;-.3095,-2.0039,.8885;-1.2068,1.595,-1.5217;.6095,.9708,2.0246;1.0022,1.4767,2.7426;-2.6202,1.8176,-.6641;-2.6095,2.739,-.387;1.0586,1.2747,1.1962;-2.4499,1.3038,.1644;-1.1551,-2.0093,.3771;-1.5571,-2.8672,.5465;1.2059,-1.7412,1.6702;1.7579,-1.6496,.8719;-.3501,1.4169,-1.9889;-.3745,1.9394,-2.7965;2.4294,-1.1101,-.7742;1.6197,-1.2449,-1.3241;3.1543,-1.5126,-1.2619;-2.0715,.3801,1.534;-1.183,.6983,1.7819;-1.8935,-.5008,1.1538;1.8142,1.6111,-.2883;2.1995,.7346,-.4684;1.0537,1.652,-.9035; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.9314296630 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 3.116e-02 Time for diagonalization 0.007 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0698,-1.3411,-2.0693;-.1257,-.3856,-2.1305;-.4397,-1.6413,-1.2935;1.0444,-.8154,1.9369;-.3095,-2.0039,.8885;-1.2068,1.595,-1.5217;.6095,.9708,2.0246;1.0022,1.4767,2.7426;-2.6202,1.8176,-.6641;-2.6095,2.739,-.387;1.0586,1.2747,1.1962;-2.4499,1.3038,.1644;-1.1551,-2.0093,.3771;-1.5571,-2.8672,.5465;1.2059,-1.7412,1.6702;1.7579,-1.6496,.8719;-.3501,1.4169,-1.9889;-.3745,1.9394,-2.7965;2.4294,-1.1101,-.7742;1.6197,-1.2449,-1.3241;3.1543,-1.5126,-1.2619;-2.0715,.3801,1.534;-1.183,.6983,1.7819;-1.8935,-.5008,1.1538;1.8142,1.6111,-.2883;2.1995,.7346,-.4684;1.0537,1.652,-.9035; 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 1920 GEPOL Volume 1036.7952 GEPOL Surface-area 808.7009 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59895276 615.93142966 -1302.53038243 -2174.32847399 871.79809156 -0.06289989 -1368.86073081 682.26177805 2.00635705 45.000020986953 45.000020986953 90.000041973907 -45.099095709442 -4.025952208861 -49.125047918303 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4266 48.4908 48.5828 48.6023 48.6521 48.6748 48.6958 48.7781 48.8773 48.8874 48.9374 49.0226 49.0658 49.2122 49.2932 49.4549 50.0034 50.6794 51.0617 51.9116 53.1174 53.3205 53.3785 53.8289 54.0391 54.5348 54.8471 55.3002 55.6725 68.0783 68.8284 69.2300 69.4100 69.6323 69.9377 70.0006 70.2708 70.5788 74.1929 74.2892 74.5153 74.6470 74.7404 74.9039 75.2719 75.4845 76.3043 686.5708 688.8595 691.7579 692.8722 694.1111 695.4788 695.6853 695.8575 696.4894 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.942541 0.455301 0.451357 0.452714 0.463211 0.471521 -0.901621 0.467385 -0.918422 0.459161 0.465984 0.463352 -0.897825 0.467843 -0.937552 0.452046 -0.901392 0.467728 -0.903043 0.462269 0.466873 -0.940960 0.455449 0.453155 -0.940630 0.451193 0.457443 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9425 0.5447 0.5486 0.5473 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6878 0.6946 0.1742 0.1274 0.1246 0.1276 0.6906 0.6325 0.1749 0.1804 0.6207 0.7645 0.6273 0.1219 0.7741 0.6398 0.1794 0.1738 0.7648 0.1250 0.6972 0.1209 0.7639 0.1330 0.6343 0.7649 0.1169 0.6924 0.6931 0.7005 0.6814 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010752416 -686.525469919833 0.73042 -0.02199 0.70843 0.66788 0.07568 0.74356 -0.37169 -0.05511 -0.42680 1.11217 2.82691 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0697,-1.3416,-2.0691;-.1239,-.3857,-2.1297;-.4406,-1.6413,-1.2936;1.044,-.8156,1.9366;-.3088,-2.0052,.8877;-1.2066,1.5951,-1.5219;.6076,.9717,2.0237;1.0019,1.475,2.7424;-2.6192,1.8188,-.6636;-2.6085,2.7398,-.385;1.0573,1.2757,1.1955;-2.45,1.3038,.1642;-1.155,-2.0099,.3772;-1.5573,-2.8675,.5469;1.2064,-1.7411,1.6695;1.7591,-1.6487,.8719;-.3501,1.4165,-1.9893;-.3742,1.9394,-2.7966;2.4298,-1.1082,-.775;1.6189,-1.2487,-1.3218;3.1543,-1.5124,-1.2619;-2.0719,.3802,1.5337;-1.1836,.6989,1.7823;-1.8929,-.5007,1.1537;1.8142,1.6114,-.2885;2.1997,.7352,-.4696;1.0531,1.6523,-.903; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.9411637304 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 3.115e-02 Time for diagonalization 0.011 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 0.022 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0697,-1.3416,-2.0691;-.1239,-.3857,-2.1297;-.4406,-1.6413,-1.2936;1.044,-.8156,1.9366;-.3088,-2.0052,.8877;-1.2066,1.5951,-1.5219;.6076,.9717,2.0237;1.0019,1.475,2.7424;-2.6192,1.8188,-.6636;-2.6085,2.7398,-.385;1.0573,1.2757,1.1955;-2.45,1.3038,.1642;-1.155,-2.0099,.3772;-1.5573,-2.8675,.5469;1.2064,-1.7411,1.6695;1.7591,-1.6487,.8719;-.3501,1.4165,-1.9893;-.3742,1.9394,-2.7966;2.4298,-1.1082,-.775;1.6189,-1.2487,-1.3218;3.1543,-1.5124,-1.2619;-2.0719,.3802,1.5337;-1.1836,.6989,1.7823;-1.8929,-.5007,1.1537;1.8142,1.6114,-.2885;2.1997,.7352,-.4696;1.0531,1.6523,-.903; 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 1922 GEPOL Volume 1036.7558 GEPOL Surface-area 808.6979 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59896469 615.94116373 -1302.54012842 -2174.34864433 871.80851591 -0.06286759 -1368.86111860 682.26215391 2.00635652 45.000020136626 45.000020136626 90.000040273252 -45.099136180334 -4.025957812664 -49.125093992998 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2798 -530.2520 -530.2346 -530.2076 -530.0484 -529.8962 -529.8799 -529.8701 -529.8459 -30.5520 -30.3238 -30.2179 -30.2140 -29.9553 -29.7734 -29.6841 -29.5286 -29.4108 -16.1517 -16.1166 -16.0895 -16.0602 -15.8430 -15.7289 -15.6869 -15.6537 -15.5596 -13.5487 -13.1895 -12.7235 -12.6459 -12.3586 -11.9637 -11.8956 -11.7761 -11.2042 -10.1593 -10.1337 -10.1082 -10.0958 -9.9608 -9.8709 -9.8584 -9.8009 -9.7858 2.8555 4.1183 4.3130 4.4455 5.0727 6.4695 6.5369 6.5884 6.6061 8.4236 8.6541 8.7520 8.9296 9.1943 9.4770 9.6175 9.8773 10.1527 22.1364 22.3718 23.0026 23.0588 23.3794 23.8803 24.1693 24.3751 24.6213 25.0811 25.2310 25.5015 25.6503 26.4505 26.8141 26.9649 27.0991 27.4033 27.9234 28.2374 28.5276 28.8460 29.2274 29.9328 30.4172 30.6804 30.8770 31.1383 31.4172 31.4546 32.2648 32.7153 32.9640 33.0328 33.1848 33.8436 34.1240 34.4291 35.0206 35.8871 37.4323 38.4617 38.9147 39.0021 39.8564 46.4833 47.4704 48.0193 48.1933 48.2376 48.2826 48.3819 48.4255 48.4909 48.5824 48.6036 48.6522 48.6753 48.6965 48.7781 48.8767 48.8895 48.9381 49.0220 49.0651 49.2141 49.2898 49.4547 50.0023 50.6775 51.0629 51.9150 53.1160 53.3212 53.3814 53.8306 54.0418 54.5284 54.8488 55.2991 55.6716 68.0758 68.8236 69.2267 69.4076 69.6330 69.9392 70.0018 70.2752 70.5811 74.2041 74.2859 74.5029 74.6508 74.7361 74.9027 75.2723 75.4910 76.3103 686.5698 688.8589 691.7594 692.8725 694.1087 695.4782 695.6840 695.8589 696.4882 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.942569 0.455298 0.451367 0.452687 0.463217 0.471533 -0.901605 0.467367 -0.918430 0.459176 0.466003 0.463320 -0.897806 0.467834 -0.937449 0.452079 -0.901409 0.467728 -0.903015 0.462262 0.466873 -0.941017 0.455475 0.453128 -0.940667 0.451173 0.457448 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9426 0.5447 0.5486 0.5473 0.5368 0.5285 8.9016 0.5326 8.9184 0.5408 0.5340 0.5367 8.8978 0.5322 8.9374 0.5479 8.9014 0.5323 8.9030 0.5377 0.5331 8.9410 0.5445 0.5469 8.9407 0.5488 0.5426 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9426 0.4553 0.4514 0.4527 0.4632 0.4715 -0.9016 0.4674 -0.9184 0.4592 0.4660 0.4633 -0.8978 0.4678 -0.9374 0.4521 -0.9014 0.4677 -0.9030 0.4623 0.4669 -0.9410 0.4555 0.4531 -0.9407 0.4512 0.4574 1.6009 0.8155 0.8186 0.8176 0.8116 0.8041 1.6802 0.7666 1.6263 0.7734 0.8103 0.8131 1.6844 0.7663 1.6082 0.8176 1.6847 0.7658 1.6736 0.8128 0.7677 1.6051 0.8148 0.8165 1.6065 0.8176 0.8141 1.6009 0.8155 0.8186 0.8176 0.8116 0.8041 1.6802 0.7666 1.6263 0.7734 0.8103 0.8131 1.6844 0.7663 1.6082 0.8176 1.6847 0.7658 1.6736 0.8128 0.7677 1.6051 0.8148 0.8165 1.6065 0.8176 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6878 0.6946 0.1742 0.1274 0.1246 0.1274 0.6908 0.6325 0.1749 0.1804 0.6207 0.7645 0.6273 0.1221 0.7740 0.6398 0.1794 0.1739 0.7648 0.1249 0.6972 0.1208 0.7639 0.1330 0.6343 0.7649 0.1170 0.6922 0.6932 0.7004 0.6814 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010752689 -686.525481378628 0.73149 -0.02133 0.71016 0.66084 0.07442 0.73527 -0.36547 -0.05443 -0.41990 1.10511 2.80896 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0697,-1.3416,-2.0691;-.1239,-.3857,-2.1297;-.4406,-1.6413,-1.2936;1.044,-.8156,1.9366;-.3088,-2.0052,.8877;-1.2066,1.5951,-1.5219;.6076,.9717,2.0237;1.0019,1.475,2.7424;-2.6192,1.8188,-.6636;-2.6085,2.7398,-.385;1.0573,1.2757,1.1955;-2.45,1.3038,.1642;-1.155,-2.0099,.3772;-1.5573,-2.8675,.5469;1.2064,-1.7411,1.6695;1.7591,-1.6487,.8719;-.3501,1.4165,-1.9893;-.3742,1.9394,-2.7966;2.4298,-1.1082,-.775;1.6189,-1.2487,-1.3218;3.1543,-1.5124,-1.2619;-2.0719,.3802,1.5337;-1.1836,.6989,1.7823;-1.8929,-.5007,1.1537;1.8142,1.6114,-.2885;2.1997,.7352,-.4696;1.0531,1.6523,-.903; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.9411637304 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 3.115e-02 Time for diagonalization 0.012 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 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0697,-1.3416,-2.0691;-.1239,-.3857,-2.1297;-.4406,-1.6413,-1.2936;1.044,-.8156,1.9366;-.3088,-2.0052,.8877;-1.2066,1.5951,-1.5219;.6076,.9717,2.0237;1.0019,1.475,2.7424;-2.6192,1.8188,-.6636;-2.6085,2.7398,-.385;1.0573,1.2757,1.1955;-2.45,1.3038,.1642;-1.155,-2.0099,.3772;-1.5573,-2.8675,.5469;1.2064,-1.7411,1.6695;1.7591,-1.6487,.8719;-.3501,1.4165,-1.9893;-.3742,1.9394,-2.7966;2.4298,-1.1082,-.775;1.6189,-1.2487,-1.3218;3.1543,-1.5124,-1.2619;-2.0719,.3802,1.5337;-1.1836,.6989,1.7823;-1.8929,-.5007,1.1537;1.8142,1.6114,-.2885;2.1997,.7352,-.4696;1.0531,1.6523,-.903; 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 1922 GEPOL Volume 1036.7558 GEPOL Surface-area 808.6979 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59895679 615.94116373 -1302.54012052 -2174.34851504 871.80839452 -0.06287023 -1368.86094125 682.26198445 2.00635676 45.000020131357 45.000020131357 90.000040262714 -45.099155591336 -4.025958686258 -49.125114277594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2803 -530.2505 -530.2360 -530.2077 -530.0452 -529.8970 -529.8794 -529.8700 -529.8457 -30.5520 -30.3234 -30.2179 -30.2142 -29.9550 -29.7734 -29.6841 -29.5283 -29.4109 -16.1517 -16.1166 -16.0893 -16.0604 -15.8423 -15.7288 -15.6869 -15.6537 -15.5596 -13.5487 -13.1893 -12.7235 -12.6458 -12.3582 -11.9637 -11.8955 -11.7760 -11.2041 -10.1589 -10.1338 -10.1083 -10.0959 -9.9600 -9.8710 -9.8583 -9.8008 -9.7856 2.8555 4.1185 4.3129 4.4456 5.0729 6.4695 6.5370 6.5884 6.6061 8.4236 8.6542 8.7521 8.9296 9.1944 9.4771 9.6175 9.8772 10.1531 22.1365 22.3718 23.0027 23.0589 23.3794 23.8804 24.1693 24.3750 24.6214 25.0814 25.2310 25.5015 25.6503 26.4507 26.8141 26.9653 27.0991 27.4033 27.9236 28.2376 28.5276 28.8459 29.2274 29.9328 30.4170 30.6807 30.8770 31.1383 31.4171 31.4548 32.2654 32.7154 32.9644 33.0328 33.1847 33.8439 34.1242 34.4291 35.0206 35.8872 37.4322 38.4620 38.9146 39.0021 39.8564 46.4834 47.4706 48.0194 48.1933 48.2377 48.2829 48.3821 48.4256 48.4910 48.5824 48.6035 48.6525 48.6753 48.6964 48.7785 48.8768 48.8897 48.9381 49.0220 49.0652 49.2141 49.2898 49.4551 50.0023 50.6776 51.0631 51.9149 53.1161 53.3216 53.3815 53.8305 54.0418 54.5284 54.8489 55.2991 55.6716 68.0759 68.8239 69.2267 69.4076 69.6331 69.9395 70.0017 70.2751 70.5812 74.2040 74.2859 74.5028 74.6510 74.7361 74.9026 75.2723 75.4910 76.3107 686.5696 688.8602 691.7589 692.8726 694.1088 695.4781 695.6845 695.8599 696.4883 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.942571 0.455293 0.451377 0.452665 0.463224 0.471538 -0.901611 0.467375 -0.918426 0.459157 0.466002 0.463323 -0.897801 0.467834 -0.937430 0.452081 -0.901403 0.467722 -0.903017 0.462260 0.466876 -0.941036 0.455509 0.453104 -0.940670 0.451188 0.457438 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9426 0.5447 0.5486 0.5473 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