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:1.8785,-.7488,-.97;1.1622,-.8582,-1.6385;2.6793,-1.0784,-1.3891;-.8501,-1.8224,3.2458;-.9212,-1.7054,-.3469;-.5122,.0487,-2.596;1.6639,-.7453,1.853;1.7347,-.8638,.8888;-1.0558,1.5814,-1.9447;-1.65,2.1576,-2.4352;1.2436,.1307,1.9427;-1.5082,1.3774,-1.0847;-1.6604,-1.7533,.2688;-1.2401,-2.0032,1.125;-.3755,-2.3387,2.5867;.4086,-1.7825,2.3594;-.0886,-.8027,-2.8409;-.7552,-1.4711,-2.656;1.4558,2.0465,-.7581;.6197,2.0582,-1.2587;1.7557,1.1223,-.8487;-2.0723,.9581,.4419;-1.9724,-.0189,.418;-1.317,1.2651,.9767;.3427,1.7133,1.6829;.4811,2.4754,2.2535;.7839,1.932,.8261; 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 610.0048752165 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 3.194e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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:1.8785,-.7488,-.97;1.1622,-.8582,-1.6385;2.6793,-1.0784,-1.3891;-.8501,-1.8224,3.2458;-.9212,-1.7054,-.3469;-.5122,.0487,-2.596;1.6639,-.7453,1.853;1.7347,-.8638,.8888;-1.0558,1.5814,-1.9447;-1.65,2.1576,-2.4352;1.2436,.1307,1.9427;-1.5082,1.3774,-1.0847;-1.6604,-1.7533,.2688;-1.2401,-2.0032,1.125;-.3755,-2.3387,2.5867;.4086,-1.7825,2.3594;-.0886,-.8027,-2.8409;-.7552,-1.4711,-2.656;1.4558,2.0465,-.7581;.6197,2.0582,-1.2587;1.7557,1.1223,-.8487;-2.0723,.9581,.4419;-1.9724,-.0189,.418;-1.317,1.2651,.9767;.3427,1.7133,1.6829;.4811,2.4754,2.2535;.7839,1.932,.8261; 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 1959 GEPOL Volume 1046.5960 GEPOL Surface-area 833.0320 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59270745 610.00487522 -1296.59758267 -2161.54737051 864.94978784 -0.07421621 -1368.85645833 682.26375088 2.00634499 45.000109481193 45.000109481193 90.000218962387 -45.098065560465 -4.022451892667 -49.120517453132 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 -530.2777 -530.2755 -530.2619 -530.1776 -529.9915 -529.9858 -529.9572 -529.8963 -529.8189 -30.5616 -30.3065 -30.2379 -30.2092 -29.8960 -29.8829 -29.7682 -29.5070 -29.4265 -16.2261 -16.1588 -16.1124 -15.9263 -15.8166 -15.7466 -15.7019 -15.6440 -15.5514 -13.4736 -12.9841 -12.7671 -12.5291 -12.3914 -12.1352 -11.9138 -11.8294 -11.3359 -10.1733 -10.1517 -10.1380 -10.0781 -9.9326 -9.9061 -9.8651 -9.8016 -9.7575 2.5216 3.9782 4.2317 4.4935 4.9342 6.0510 6.4174 6.5016 7.1459 8.0663 8.3636 8.5830 8.9190 9.2398 9.3673 9.5137 9.9401 10.0629 22.0097 22.4975 22.7458 23.1275 23.6169 23.7354 24.0768 24.5530 24.8410 25.0393 25.2974 25.4594 25.6570 26.3929 26.4319 26.8740 27.0838 27.4215 27.6787 28.1030 28.3466 28.7172 28.8186 29.4113 30.0469 30.2509 30.8340 31.1078 31.5467 31.7539 32.2804 32.4149 32.9383 33.0548 33.4310 33.4601 33.7700 34.1532 35.2722 35.3621 36.9960 38.0879 38.7682 39.0647 39.8799 46.2970 47.2614 47.9682 48.1633 48.2873 48.3071 48.3527 48.4158 48.4641 48.5769 48.5841 48.6544 48.7039 48.7379 48.8545 48.8973 48.9180 48.9409 48.9981 49.0690 49.2464 49.2845 49.4309 49.5962 50.1311 50.9875 51.4535 52.2808 53.1888 53.3708 53.7616 53.9658 54.3833 55.0363 55.3911 55.6956 68.0548 68.3951 68.5469 68.7712 69.4333 69.6870 70.0777 70.2333 70.8286 73.9128 74.0483 74.2244 74.8866 74.9448 75.0801 75.1511 75.4542 75.6330 686.2866 688.9544 691.1841 692.5607 693.7916 694.8141 695.7782 696.1956 696.5034 -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 -0.901216 0.471302 0.467083 0.456499 0.448190 0.465460 -0.939698 0.455929 -0.903423 0.468942 0.452961 0.467279 -0.920661 0.455458 -0.918890 0.460686 -0.911750 0.463670 -0.933370 0.453437 0.451678 -0.945885 0.451914 0.450547 -0.898938 0.468259 0.464537 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 8.9012 0.5287 0.5329 0.5435 0.5518 0.5345 8.9397 0.5441 8.9034 0.5311 0.5470 0.5327 8.9207 0.5445 8.9189 0.5393 8.9117 0.5363 8.9334 0.5466 0.5483 8.9459 0.5481 0.5495 8.8989 0.5317 0.5355 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 -0.9012 0.4713 0.4671 0.4565 0.4482 0.4655 -0.9397 0.4559 -0.9034 0.4689 0.4530 0.4673 -0.9207 0.4555 -0.9189 0.4607 -0.9117 0.4637 -0.9334 0.4534 0.4517 -0.9459 0.4519 0.4505 -0.8989 0.4683 0.4645 1.6776 0.8029 0.7666 0.7758 0.7942 0.8071 1.6047 0.8120 1.6800 0.7657 0.8180 0.8088 1.6151 0.8228 1.6237 0.8158 1.6381 0.7715 1.6124 0.8152 0.8177 1.5979 0.8233 0.8195 1.6831 0.7663 0.8095 1.6776 0.8029 0.7666 0.7758 0.7942 0.8071 1.6047 0.8120 1.6800 0.7657 0.8180 0.8088 1.6151 0.8228 1.6237 0.8158 1.6381 0.7715 1.6124 0.8152 0.8177 1.5979 0.8233 0.8195 1.6831 0.7663 0.8095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6393 0.7654 0.1104 0.1213 0.1583 0.7768 0.7648 0.1418 0.6634 0.7007 0.6909 0.1666 0.7628 0.6191 0.1170 0.1265 0.1855 0.6563 0.1558 0.1666 0.6477 0.7679 0.6987 0.6965 0.1723 0.6690 0.6959 0.1227 0.7641 0.6328 0 1 0 2 0 7 0 20 1 16 3 14 4 12 5 8 5 16 6 7 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 22 13 14 14 15 16 17 18 19 18 20 18 26 21 22 21 23 23 24 24 25 24 26 -0.010747532 -686.523400514558 -0.02874 0.06997 0.04123 0.95081 0.08561 1.03642 -0.71352 -0.21837 -0.93189 1.39437 3.54422 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:1.8807,-.7479,-.9707;1.1636,-.8596,-1.6377;2.6813,-1.0767,-1.3908;-.8488,-1.8235,3.2477;-.9274,-1.7011,-.3488;-.5158,.0439,-2.5935;1.6635,-.7467,1.8532;1.735,-.8642,.8892;-1.0557,1.5788,-1.944;-1.6494,2.1543,-2.4359;1.2448,.13,1.9435;-1.5081,1.3786,-1.0835;-1.6625,-1.7498,.2705;-1.2373,-2.0015,1.1228;-.3764,-2.3394,2.5869;.4079,-1.7841,2.3582;-.087,-.8043,-2.8405;-.7526,-1.4765,-2.6649;1.4557,2.0491,-.7583;.6195,2.0584,-1.2586;1.7577,1.1257,-.8492;-2.0737,.9608,.4438;-1.9761,-.0165,.4186;-1.3172,1.2652,.9782;.3442,1.7128,1.6841;.481,2.4755,2.2544;.7838,1.9327,.827; 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 609.8881857850 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 3.193e-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 0.008 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:1.8807,-.7479,-.9707;1.1636,-.8596,-1.6377;2.6813,-1.0767,-1.3908;-.8488,-1.8235,3.2477;-.9274,-1.7011,-.3488;-.5158,.0439,-2.5935;1.6635,-.7467,1.8532;1.735,-.8642,.8892;-1.0557,1.5788,-1.944;-1.6494,2.1543,-2.4359;1.2448,.13,1.9435;-1.5081,1.3786,-1.0835;-1.6625,-1.7498,.2705;-1.2373,-2.0015,1.1228;-.3764,-2.3394,2.5869;.4079,-1.7841,2.3582;-.087,-.8043,-2.8405;-.7526,-1.4765,-2.6649;1.4557,2.0491,-.7583;.6195,2.0584,-1.2586;1.7577,1.1257,-.8492;-2.0737,.9608,.4438;-1.9761,-.0165,.4186;-1.3172,1.2652,.9782;.3442,1.7128,1.6841;.481,2.4755,2.2544;.7838,1.9327,.827; 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 1954 GEPOL Volume 1046.6620 GEPOL Surface-area 833.3964 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59267402 609.88818579 -1296.48085981 -2161.32112446 864.84026466 -0.07418644 -1368.86074577 682.26807175 2.00633857 45.000110213347 45.000110213347 90.000220426695 -45.098501429268 -4.022432968220 -49.120934397488 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 -530.2813 -530.2702 -530.2630 -530.1589 -530.0041 -529.9896 -529.9579 -529.9014 -529.8171 -30.5608 -30.3063 -30.2378 -30.2154 -29.8976 -29.8856 -29.7692 -29.5116 -29.4297 -16.2248 -16.1589 -16.1107 -15.9245 -15.8224 -15.7487 -15.7058 -15.6466 -15.5530 -13.4713 -12.9851 -12.7656 -12.5293 -12.3905 -12.1403 -11.9122 -11.8307 -11.3360 -10.1727 -10.1511 -10.1386 -10.0723 -9.9370 -9.9078 -9.8695 -9.8017 -9.7607 2.5237 3.9778 4.2337 4.4939 4.9343 6.0438 6.4151 6.5011 7.1430 8.0703 8.3679 8.5773 8.9127 9.2405 9.3637 9.5148 9.9409 10.0664 22.0136 22.5007 22.7542 23.1276 23.6115 23.7353 24.0789 24.5470 24.8434 25.0419 25.3003 25.4646 25.6557 26.3905 26.4374 26.8716 27.0853 27.4271 27.6806 28.1020 28.3452 28.7183 28.8184 29.4076 30.0442 30.2400 30.8342 31.1064 31.5370 31.7467 32.2797 32.4107 32.9363 33.0492 33.4250 33.4628 33.7561 34.1500 35.2830 35.3518 37.0054 38.0783 38.7658 39.0556 39.8725 46.2890 47.2586 47.9711 48.1621 48.2863 48.3041 48.3512 48.4168 48.4644 48.5750 48.5826 48.6543 48.6973 48.7391 48.8501 48.8966 48.9156 48.9388 48.9980 49.0680 49.2443 49.2829 49.4285 49.5925 50.1324 50.9908 51.4617 52.2882 53.1905 53.3741 53.7680 53.9622 54.3813 55.0399 55.3959 55.6977 68.0588 68.4240 68.5418 68.7835 69.4248 69.6837 70.0746 70.2350 70.8301 73.8953 74.0406 74.2206 74.8982 74.9418 75.0662 75.1614 75.4475 75.6523 686.2862 688.9502 691.1805 692.5586 693.7890 694.8077 695.7741 696.1892 696.4972 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 -0.901274 0.471207 0.467044 0.456459 0.448183 0.465503 -0.939667 0.455911 -0.903359 0.468934 0.453000 0.467287 -0.920671 0.455520 -0.919015 0.460743 -0.911691 0.463647 -0.933284 0.453452 0.451619 -0.945893 0.451955 0.450505 -0.898914 0.468275 0.464525 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 8.9013 0.5288 0.5330 0.5435 0.5518 0.5345 8.9397 0.5441 8.9034 0.5311 0.5470 0.5327 8.9207 0.5445 8.9190 0.5393 8.9117 0.5364 8.9333 0.5465 0.5484 8.9459 0.5480 0.5495 8.8989 0.5317 0.5355 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 -0.9013 0.4712 0.4670 0.4565 0.4482 0.4655 -0.9397 0.4559 -0.9034 0.4689 0.4530 0.4673 -0.9207 0.4555 -0.9190 0.4607 -0.9117 0.4636 -0.9333 0.4535 0.4516 -0.9459 0.4520 0.4505 -0.8989 0.4683 0.4645 1.6773 0.8030 0.7666 0.7758 0.7942 0.8070 1.6048 0.8120 1.6801 0.7657 0.8179 0.8088 1.6151 0.8228 1.6234 0.8157 1.6381 0.7715 1.6124 0.8152 0.8177 1.5979 0.8232 0.8196 1.6831 0.7663 0.8095 1.6773 0.8030 0.7666 0.7758 0.7942 0.8070 1.6048 0.8120 1.6801 0.7657 0.8179 0.8088 1.6151 0.8228 1.6234 0.8157 1.6381 0.7715 1.6124 0.8152 0.8177 1.5979 0.8232 0.8196 1.6831 0.7663 0.8095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6395 0.7654 0.1104 0.1210 0.1582 0.7768 0.7649 0.1417 0.6634 0.7008 0.6909 0.1666 0.7628 0.6192 0.1170 0.1265 0.1854 0.6565 0.1558 0.1665 0.6476 0.7680 0.6987 0.6968 0.1721 0.6690 0.6961 0.1225 0.7641 0.6330 0 1 0 2 0 7 0 20 1 16 3 14 4 12 5 8 5 16 6 7 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 22 13 14 14 15 16 17 18 19 18 20 18 26 21 22 21 23 23 24 24 25 24 26 -0.010740428 -686.523426122803 -0.02958 0.06972 0.04014 0.94392 0.08568 1.02960 -0.72678 -0.21955 -0.94632 1.39900 3.55599 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:1.8836,-.7467,-.9732;1.1681,-.8598,-1.6412;2.6855,-1.0742,-1.3919;-.8478,-1.8292,3.2482;-.9304,-1.694,-.3485;-.5125,.0394,-2.5987;1.6642,-.7482,1.8527;1.7348,-.8654,.8889;-1.0548,1.5736,-1.943;-1.6489,2.1485,-2.4349;1.2446,.1279,1.9437;-1.5089,1.3718,-1.0841;-1.6658,-1.745,.2689;-1.2415,-1.9931,1.1216;-.3761,-2.3413,2.5841;.4083,-1.7853,2.358;-.0868,-.8114,-2.8422;-.7539,-1.481,-2.6631;1.4557,2.0536,-.7584;.6189,2.0614,-1.2575;1.7585,1.1309,-.85;-2.0772,.9644,.4465;-1.9787,-.0129,.4235;-1.3209,1.2705,.9799;.3448,1.7124,1.6858;.4822,2.4746,2.2568;.7858,1.9326,.8298; 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 609.6445785436 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 3.197e-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 0.011 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:1.8836,-.7467,-.9732;1.1681,-.8598,-1.6412;2.6855,-1.0742,-1.3919;-.8478,-1.8292,3.2482;-.9304,-1.694,-.3485;-.5125,.0394,-2.5987;1.6642,-.7482,1.8527;1.7348,-.8654,.8889;-1.0548,1.5736,-1.943;-1.6489,2.1485,-2.4349;1.2446,.1279,1.9437;-1.5089,1.3718,-1.0841;-1.6658,-1.745,.2689;-1.2415,-1.9931,1.1216;-.3761,-2.3413,2.5841;.4083,-1.7853,2.358;-.0868,-.8114,-2.8422;-.7539,-1.481,-2.6631;1.4557,2.0536,-.7584;.6189,2.0614,-1.2575;1.7585,1.1309,-.85;-2.0772,.9644,.4465;-1.9787,-.0129,.4235;-1.3209,1.2705,.9799;.3448,1.7124,1.6858;.4822,2.4746,2.2568;.7858,1.9326,.8298; 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 1953 GEPOL Volume 1046.9392 GEPOL Surface-area 833.7437 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59258527 609.64457854 -1296.23716381 -2160.82796939 864.59080558 -0.07419726 -1368.86369406 682.27110879 2.00633396 45.000106007453 45.000106007453 90.000212014907 -45.098825784421 -4.022297485062 -49.121123269483 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 -530.2787 -530.2700 -530.2638 -530.1772 -529.9998 -529.9796 -529.9601 -529.9007 -529.8181 -30.5608 -30.3076 -30.2384 -30.2179 -29.9029 -29.8901 -29.7718 -29.5145 -29.4340 -16.2235 -16.1560 -16.1084 -15.9294 -15.8208 -15.7493 -15.7084 -15.6509 -15.5558 -13.4693 -12.9827 -12.7684 -12.5291 -12.3922 -12.1410 -11.9147 -11.8333 -11.3394 -10.1723 -10.1503 -10.1398 -10.0795 -9.9340 -9.9099 -9.8742 -9.8013 -9.7611 2.5222 3.9765 4.2342 4.4909 4.9338 6.0410 6.4109 6.4981 7.1468 8.0618 8.3662 8.5666 8.9051 9.2307 9.3583 9.5084 9.9292 10.0658 22.0150 22.5046 22.7519 23.1339 23.6157 23.7354 24.0884 24.5435 24.8391 25.0486 25.3066 25.4652 25.6600 26.3972 26.4470 26.8794 27.0923 27.4330 27.6793 28.1001 28.3347 28.7143 28.8187 29.4028 30.0491 30.2217 30.8256 31.0911 31.5272 31.7293 32.2682 32.3956 32.9410 33.0472 33.4176 33.4555 33.7578 34.1492 35.2570 35.3470 37.0265 38.0847 38.7608 39.0535 39.8631 46.2853 47.2552 47.9671 48.1570 48.2830 48.3007 48.3503 48.4156 48.4616 48.5722 48.5833 48.6513 48.7008 48.7368 48.8492 48.8919 48.9121 48.9369 48.9985 49.0658 49.2415 49.2856 49.4294 49.5946 50.1249 50.9867 51.4617 52.2870 53.1813 53.3825 53.7851 53.9663 54.3760 55.0400 55.3952 55.6871 68.0422 68.4113 68.5298 68.7583 69.4109 69.6705 70.0706 70.2141 70.8224 73.8884 74.0325 74.1952 74.8925 74.9240 75.0733 75.1436 75.4258 75.6492 686.2834 688.9490 691.1519 692.5509 693.7773 694.7835 695.7644 696.1612 696.4847 -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 -0.901312 0.471051 0.466967 0.456361 0.448214 0.465431 -0.939492 0.455850 -0.903250 0.468901 0.453031 0.467162 -0.920439 0.455466 -0.919143 0.460739 -0.911693 0.463798 -0.933103 0.453443 0.451507 -0.945841 0.452080 0.450376 -0.898804 0.468262 0.464437 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 8.9013 0.5289 0.5330 0.5436 0.5518 0.5346 8.9395 0.5441 8.9032 0.5311 0.5470 0.5328 8.9204 0.5445 8.9191 0.5393 8.9117 0.5362 8.9331 0.5466 0.5485 8.9458 0.5479 0.5496 8.8988 0.5317 0.5356 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 -0.9013 0.4711 0.4670 0.4564 0.4482 0.4654 -0.9395 0.4559 -0.9032 0.4689 0.4530 0.4672 -0.9204 0.4555 -0.9191 0.4607 -0.9117 0.4638 -0.9331 0.4534 0.4515 -0.9458 0.4521 0.4504 -0.8988 0.4683 0.4644 1.6770 0.8031 0.7667 0.7759 0.7942 0.8070 1.6049 0.8121 1.6801 0.7657 0.8179 0.8090 1.6153 0.8229 1.6231 0.8157 1.6380 0.7714 1.6125 0.8152 0.8177 1.5980 0.8230 0.8196 1.6831 0.7663 0.8096 1.6770 0.8031 0.7667 0.7759 0.7942 0.8070 1.6049 0.8121 1.6801 0.7657 0.8179 0.8090 1.6153 0.8229 1.6231 0.8157 1.6380 0.7714 1.6125 0.8152 0.8177 1.5980 0.8230 0.8196 1.6831 0.7663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6401 0.7655 0.1102 0.1205 0.1579 0.7769 0.7648 0.1414 0.6638 0.7011 0.6910 0.1665 0.7629 0.6196 0.1169 0.1263 0.1852 0.6570 0.1557 0.1661 0.6477 0.7679 0.6988 0.6974 0.1717 0.6689 0.6965 0.1222 0.7641 0.6335 0 1 0 2 0 7 0 20 1 16 3 14 4 12 5 8 5 16 6 7 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 22 13 14 14 15 16 17 18 19 18 20 18 26 21 22 21 23 23 24 24 25 24 26 -0.010730522 -686.523449773266 -0.02658 0.06961 0.04304 0.94890 0.08535 1.03425 -0.71751 -0.21939 -0.93690 1.39617 3.54878 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:1.8886,-.7446,-.9763;1.1727,-.8588,-1.6434;2.6901,-1.0722,-1.3953;-.8478,-1.8305,3.2453;-.9363,-1.6865,-.3507;-.5129,.0298,-2.5977;1.6647,-.7506,1.852;1.7371,-.8671,.8883;-1.0548,1.566,-1.9423;-1.6483,2.1406,-2.4353;1.2456,.1256,1.9432;-1.5073,1.3717,-1.081;-1.6705,-1.7358,.2686;-1.2459,-1.9897,1.1192;-.3758,-2.344,2.5826;.4094,-1.7894,2.3561;-.0854,-.8187,-2.8455;-.749,-1.4914,-2.6647;1.4549,2.0588,-.7583;.6183,2.0646,-1.2579;1.7592,1.137,-.8497;-2.0814,.9711,.4514;-1.9847,-.0064,.4269;-1.3244,1.2744,.9851;.3465,1.7119,1.689;.4841,2.474,2.2601;.7839,1.9344,.832; 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 609.2863213057 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 3.202e-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 0.012 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:1.8886,-.7446,-.9763;1.1727,-.8588,-1.6434;2.6901,-1.0722,-1.3953;-.8478,-1.8305,3.2453;-.9363,-1.6865,-.3507;-.5129,.0298,-2.5977;1.6647,-.7506,1.852;1.7371,-.8671,.8883;-1.0548,1.566,-1.9423;-1.6483,2.1406,-2.4353;1.2456,.1256,1.9432;-1.5073,1.3717,-1.081;-1.6705,-1.7358,.2686;-1.2459,-1.9897,1.1192;-.3758,-2.344,2.5826;.4094,-1.7894,2.3561;-.0854,-.8187,-2.8455;-.749,-1.4914,-2.6647;1.4549,2.0588,-.7583;.6183,2.0646,-1.2579;1.7592,1.137,-.8497;-2.0814,.9711,.4514;-1.9847,-.0064,.4269;-1.3244,1.2744,.9851;.3465,1.7119,1.689;.4841,2.474,2.2601;.7839,1.9344,.832; 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 1951 GEPOL Volume 1047.3866 GEPOL Surface-area 834.4384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59239649 609.28632131 -1295.87871780 -2160.10806935 864.22935155 -0.07423302 -1368.86158378 682.26918729 2.00633652 45.000097692623 45.000097692623 90.000195385246 -45.098730022526 -4.022083726073 -49.120813748599 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 -530.2846 -530.2682 -530.2625 -530.1609 -529.9991 -529.9827 -529.9620 -529.9035 -529.8152 -30.5580 -30.3061 -30.2369 -30.2173 -29.9039 -29.8904 -29.7727 -29.5168 -29.4354 -16.2184 -16.1551 -16.1045 -15.9272 -15.8190 -15.7495 -15.7108 -15.6504 -15.5546 -13.4639 -12.9805 -12.7683 -12.5245 -12.3922 -12.1442 -11.9137 -11.8351 -11.3430 -10.1729 -10.1514 -10.1394 -10.0748 -9.9359 -9.9115 -9.8752 -9.7997 -9.7612 2.5192 3.9719 4.2336 4.4866 4.9320 6.0417 6.4043 6.4925 7.1479 8.0573 8.3588 8.5534 8.8947 9.2215 9.3467 9.5004 9.9186 10.0577 22.0197 22.5107 22.7585 23.1489 23.6121 23.7371 24.0959 24.5399 24.8371 25.0546 25.3125 25.4715 25.6613 26.3992 26.4498 26.8781 27.0984 27.4423 27.6834 28.0942 28.3336 28.7102 28.8153 29.3942 30.0424 30.2009 30.8177 31.0740 31.5076 31.7227 32.2631 32.3757 32.9375 33.0507 33.4012 33.4495 33.7549 34.1432 35.2388 35.3289 37.0319 38.0781 38.7568 39.0475 39.8479 46.2737 47.2516 47.9642 48.1567 48.2786 48.3023 48.3495 48.4172 48.4629 48.5715 48.5838 48.6510 48.6986 48.7343 48.8479 48.8910 48.9093 48.9365 48.9967 49.0650 49.2423 49.2863 49.4284 49.5939 50.1166 50.9868 51.4632 52.2913 53.1797 53.3990 53.8049 53.9592 54.3796 55.0392 55.3991 55.6812 68.0120 68.3774 68.5104 68.7552 69.3887 69.6507 70.0578 70.2083 70.8101 73.8982 74.0030 74.1755 74.8599 74.9113 75.0389 75.1457 75.3949 75.6261 686.2779 688.9368 691.1373 692.5391 693.7453 694.7696 695.7432 696.1360 696.4707 -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 -0.901249 0.470706 0.466908 0.456315 0.448320 0.465411 -0.939307 0.455763 -0.903097 0.468830 0.453062 0.466985 -0.920017 0.455388 -0.919309 0.460654 -0.911611 0.463752 -0.932783 0.453426 0.451338 -0.945812 0.452166 0.450243 -0.898675 0.468266 0.464329 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 8.9012 0.5293 0.5331 0.5437 0.5517 0.5346 8.9393 0.5442 8.9031 0.5312 0.5469 0.5330 8.9200 0.5446 8.9193 0.5393 8.9116 0.5362 8.9328 0.5466 0.5487 8.9458 0.5478 0.5498 8.8987 0.5317 0.5357 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 -0.9012 0.4707 0.4669 0.4563 0.4483 0.4654 -0.9393 0.4558 -0.9031 0.4688 0.4531 0.4670 -0.9200 0.4554 -0.9193 0.4607 -0.9116 0.4638 -0.9328 0.4534 0.4513 -0.9458 0.4522 0.4502 -0.8987 0.4683 0.4643 1.6766 0.8035 0.7667 0.7759 0.7941 0.8070 1.6051 0.8121 1.6802 0.7657 0.8179 0.8093 1.6159 0.8230 1.6227 0.8158 1.6381 0.7714 1.6127 0.8152 0.8177 1.5980 0.8229 0.8197 1.6831 0.7663 0.8097 1.6766 0.8035 0.7667 0.7759 0.7941 0.8070 1.6051 0.8121 1.6802 0.7657 0.8179 0.8093 1.6159 0.8230 1.6227 0.8158 1.6381 0.7714 1.6127 0.8152 0.8177 1.5980 0.8229 0.8197 1.6831 0.7663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6408 0.7656 0.1100 0.1198 0.1575 0.7769 0.7647 0.1411 0.6641 0.7014 0.6911 0.1663 0.7630 0.6201 0.1167 0.1262 0.1851 0.6576 0.1558 0.1655 0.6480 0.7679 0.6990 0.6982 0.1712 0.6687 0.6970 0.1218 0.7642 0.6342 0 1 0 2 0 7 0 20 1 16 3 14 4 12 5 8 5 16 6 7 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 22 13 14 14 15 16 17 18 19 18 20 18 26 21 22 21 23 23 24 24 25 24 26 -0.010716104 -686.523399444567 -0.02499 0.06991 0.04492 0.94230 0.08414 1.02644 -0.71753 -0.21972 -0.93725 1.39070 3.53488 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:1.8936,-.7424,-.9778;1.1761,-.862,-1.642;2.695,-1.0688,-1.3981;-.8455,-1.8348,3.2464;-.9446,-1.6768,-.3536;-.513,.0226,-2.5969;1.6658,-.7519,1.8506;1.7384,-.8681,.8868;-1.0543,1.561,-1.9414;-1.6477,2.1349,-2.4354;1.2482,.1249,1.9425;-1.5088,1.3662,-1.0814;-1.6766,-1.73,.2694;-1.2482,-1.9861,1.1177;-.3757,-2.3456,2.5798;.4086,-1.79,2.3532;-.0819,-.8239,-2.8442;-.7459,-1.4986,-2.6722;1.4541,2.0619,-.7578;.6164,2.0659,-1.2555;1.7609,1.1412,-.8516;-2.0854,.9766,.455;-1.9895,-.001,.4316;-1.3271,1.2797,.987;.3467,1.7118,1.691;.4845,2.4733,2.2627;.7868,1.9339,.8355; 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 609.0491345933 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 3.209e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.051 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:1.8936,-.7424,-.9778;1.1761,-.862,-1.642;2.695,-1.0688,-1.3981;-.8455,-1.8348,3.2464;-.9446,-1.6768,-.3536;-.513,.0226,-2.5969;1.6658,-.7519,1.8506;1.7384,-.8681,.8868;-1.0543,1.561,-1.9414;-1.6477,2.1349,-2.4354;1.2482,.1249,1.9425;-1.5088,1.3662,-1.0814;-1.6766,-1.73,.2694;-1.2482,-1.9861,1.1177;-.3757,-2.3456,2.5798;.4086,-1.79,2.3532;-.0819,-.8239,-2.8442;-.7459,-1.4986,-2.6722;1.4541,2.0619,-.7578;.6164,2.0659,-1.2555;1.7609,1.1412,-.8516;-2.0854,.9766,.455;-1.9895,-.001,.4316;-1.3271,1.2797,.987;.3467,1.7118,1.691;.4845,2.4733,2.2627;.7868,1.9339,.8355; 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 1953 GEPOL Volume 1047.6657 GEPOL Surface-area 834.9680 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59228815 609.04913459 -1295.64142275 -2159.64312370 864.00170095 -0.07426479 -1368.85792622 682.26563807 2.00634159 45.000097182725 45.000097182725 90.000194365451 -45.098349785482 -4.021947964573 -49.120297750054 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 -530.2804 -530.2664 -530.2649 -530.1798 -529.9880 -529.9786 -529.9611 -529.9015 -529.8142 -30.5563 -30.3060 -30.2355 -30.2113 -29.9009 -29.8922 -29.7721 -29.5149 -29.4338 -16.2192 -16.1529 -16.1010 -15.9241 -15.8181 -15.7471 -15.7073 -15.6479 -15.5525 -13.4616 -12.9768 -12.7685 -12.5226 -12.3927 -12.1409 -11.9114 -11.8368 -11.3435 -10.1725 -10.1492 -10.1408 -10.0811 -9.9333 -9.9111 -9.8722 -9.7978 -9.7615 2.5181 3.9700 4.2346 4.4845 4.9310 6.0303 6.4022 6.4898 7.1411 8.0536 8.3559 8.5470 8.8820 9.2142 9.3431 9.4972 9.9125 10.0531 22.0233 22.5124 22.7663 23.1510 23.6185 23.7324 24.1047 24.5266 24.8341 25.0597 25.3136 25.4743 25.6626 26.3949 26.4576 26.8857 27.1001 27.4502 27.6863 28.0917 28.3342 28.7086 28.8127 29.3812 30.0444 30.1827 30.8176 31.0640 31.4943 31.7083 32.2607 32.3670 32.9338 33.0436 33.3976 33.4370 33.7392 34.1398 35.2286 35.3181 37.0445 38.0793 38.7484 39.0365 39.8430 46.2642 47.2476 47.9677 48.1582 48.2778 48.3031 48.3487 48.4178 48.4624 48.5672 48.5852 48.6502 48.7026 48.7345 48.8515 48.8915 48.9108 48.9380 48.9957 49.0626 49.2400 49.2886 49.4278 49.5927 50.1166 50.9857 51.4688 52.2959 53.1769 53.4028 53.8193 53.9609 54.3728 55.0396 55.3944 55.6785 67.9938 68.3564 68.5070 68.7546 69.3730 69.6425 70.0447 70.1953 70.7990 73.8653 74.0087 74.1465 74.8503 74.8990 75.0030 75.1418 75.3495 75.6198 686.2704 688.9329 691.1177 692.5305 693.7350 694.7477 695.7366 696.1201 696.4627 -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 -0.901124 0.470509 0.466846 0.456258 0.448305 0.465415 -0.939146 0.455660 -0.902885 0.468785 0.453043 0.466785 -0.919872 0.455321 -0.919302 0.460636 -0.911462 0.463838 -0.932605 0.453364 0.451189 -0.945778 0.452233 0.450073 -0.898526 0.468221 0.464219 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 8.9011 0.5295 0.5332 0.5437 0.5517 0.5346 8.9391 0.5443 8.9029 0.5312 0.5470 0.5332 8.9199 0.5447 8.9193 0.5394 8.9115 0.5362 8.9326 0.5466 0.5488 8.9458 0.5478 0.5499 8.8985 0.5318 0.5358 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 -0.9011 0.4705 0.4668 0.4563 0.4483 0.4654 -0.9391 0.4557 -0.9029 0.4688 0.4530 0.4668 -0.9199 0.4553 -0.9193 0.4606 -0.9115 0.4638 -0.9326 0.4534 0.4512 -0.9458 0.4522 0.4501 -0.8985 0.4682 0.4642 1.6766 0.8036 0.7668 0.7760 0.7942 0.8069 1.6052 0.8122 1.6804 0.7657 0.8178 0.8095 1.6161 0.8230 1.6226 0.8158 1.6383 0.7713 1.6128 0.8152 0.8178 1.5981 0.8228 0.8199 1.6832 0.7663 0.8098 1.6766 0.8036 0.7668 0.7760 0.7942 0.8069 1.6052 0.8122 1.6804 0.7657 0.8178 0.8095 1.6161 0.8230 1.6226 0.8158 1.6383 0.7713 1.6128 0.8152 0.8178 1.5981 0.8228 0.8199 1.6832 0.7663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6414 0.7657 0.1100 0.1195 0.1572 0.7770 0.7647 0.1408 0.6644 0.7015 0.6913 0.1662 0.7631 0.6205 0.1168 0.1260 0.1849 0.6579 0.1558 0.1653 0.6482 0.7679 0.6991 0.6987 0.1709 0.6686 0.6974 0.1216 0.7642 0.6347 0 1 0 2 0 7 0 20 1 16 3 14 4 12 5 8 5 16 6 7 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 22 13 14 14 15 16 17 18 19 18 20 18 26 21 22 21 23 23 24 24 25 24 26 -0.010704810 -686.523359846040 -0.02349 0.07042 0.04692 0.93359 0.08222 1.01581 -0.72652 -0.22118 -0.94770 1.39004 3.53319 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:1.8927,-.7429,-.9773;1.1775,-.8618,-1.6442;2.6956,-1.0681,-1.3957;-.8444,-1.8345,3.2461;-.9444,-1.6778,-.3529;-.5123,.0238,-2.5974;1.6665,-.7518,1.8496;1.7385,-.8671,.8856;-1.0552,1.5611,-1.9419;-1.6479,2.1355,-2.4363;1.2481,.1246,1.9424;-1.5082,1.3703,-1.08;-1.6768,-1.7311,.2696;-1.2483,-1.9848,1.1188;-.3761,-2.3451,2.5784;.4087,-1.7901,2.3519;-.0822,-.8234,-2.8439;-.7459,-1.4972,-2.6679;1.4534,2.06,-.7576;.6163,2.0629,-1.2563;1.7609,1.1391,-.8493;-2.0846,.9763,.4547;-1.99,-.0015,.4301;-1.3261,1.278,.9874;.3471,1.7114,1.6909;.4846,2.4729,2.2628;.7831,1.9355,.8337; 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 609.1453943358 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 3.206e-02 Time for diagonalization 0.010 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 0.021 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:1.8927,-.7429,-.9773;1.1775,-.8618,-1.6442;2.6956,-1.0681,-1.3957;-.8444,-1.8345,3.2461;-.9444,-1.6778,-.3529;-.5123,.0238,-2.5974;1.6665,-.7518,1.8496;1.7385,-.8671,.8856;-1.0552,1.5611,-1.9419;-1.6479,2.1355,-2.4363;1.2481,.1246,1.9424;-1.5082,1.3703,-1.08;-1.6768,-1.7311,.2696;-1.2483,-1.9848,1.1188;-.3761,-2.3451,2.5784;.4087,-1.7901,2.3519;-.0822,-.8234,-2.8439;-.7459,-1.4972,-2.6679;1.4534,2.06,-.7576;.6163,2.0629,-1.2563;1.7609,1.1391,-.8493;-2.0846,.9763,.4547;-1.99,-.0015,.4301;-1.3261,1.278,.9874;.3471,1.7114,1.6909;.4846,2.4729,2.2628;.7831,1.9355,.8337; 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 1952 GEPOL Volume 1047.5174 GEPOL Surface-area 834.6633 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59240616 609.14539434 -1295.73780049 -2159.83459658 864.09679609 -0.07426336 -1368.85961550 682.26720934 2.00633945 45.000097614782 45.000097614782 90.000195229565 -45.098318576910 -4.022001353444 -49.120319930353 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 -530.2820 -530.2685 -530.2643 -530.1648 -530.0061 -529.9860 -529.9599 -529.9001 -529.8192 -30.5566 -30.3056 -30.2363 -30.2146 -29.9010 -29.8912 -29.7719 -29.5153 -29.4344 -16.2173 -16.1532 -16.1023 -15.9260 -15.8193 -15.7475 -15.7086 -15.6483 -15.5527 -13.4635 -12.9787 -12.7689 -12.5252 -12.3925 -12.1429 -11.9132 -11.8372 -11.3422 -10.1732 -10.1504 -10.1388 -10.0781 -9.9348 -9.9115 -9.8757 -9.8000 -9.7627 2.5184 3.9702 4.2341 4.4845 4.9303 6.0339 6.4035 6.4918 7.1463 8.0568 8.3595 8.5487 8.8890 9.2159 9.3456 9.4962 9.9133 10.0537 22.0187 22.5089 22.7634 23.1483 23.6166 23.7369 24.1002 24.5284 24.8371 25.0549 25.3098 25.4721 25.6627 26.3955 26.4554 26.8834 27.0997 27.4475 27.6869 28.0920 28.3317 28.7075 28.8166 29.3842 30.0408 30.1949 30.8212 31.0742 31.4990 31.7138 32.2577 32.3714 32.9339 33.0469 33.3964 33.4446 33.7427 34.1417 35.2306 35.3184 37.0469 38.0860 38.7530 39.0395 39.8387 46.2690 47.2464 47.9672 48.1591 48.2784 48.3027 48.3479 48.4164 48.4632 48.5683 48.5846 48.6510 48.7010 48.7337 48.8495 48.8915 48.9103 48.9383 48.9951 49.0633 49.2418 49.2863 49.4264 49.5903 50.1169 50.9844 51.4657 52.2944 53.1777 53.3963 53.8125 53.9608 54.3757 55.0366 55.3996 55.6736 68.0035 68.3620 68.5108 68.7530 69.3832 69.6468 70.0565 70.2031 70.7926 73.8739 74.0024 74.1678 74.8621 74.9022 75.0164 75.1351 75.3733 75.6205 686.2743 688.9264 691.1297 692.5321 693.7466 694.7587 695.7394 696.1230 696.4628 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 -0.901000 0.470491 0.466826 0.456305 0.448340 0.465300 -0.939229 0.455651 -0.902834 0.468767 0.452998 0.466696 -0.920076 0.455303 -0.919175 0.460624 -0.911314 0.463875 -0.932553 0.453326 0.451140 -0.945664 0.452256 0.450030 -0.898471 0.468207 0.464182 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 8.9010 0.5295 0.5332 0.5437 0.5517 0.5347 8.9392 0.5443 8.9028 0.5312 0.5470 0.5333 8.9201 0.5447 8.9192 0.5394 8.9113 0.5361 8.9326 0.5467 0.5489 8.9457 0.5477 0.5500 8.8985 0.5318 0.5358 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 -0.9010 0.4705 0.4668 0.4563 0.4483 0.4653 -0.9392 0.4557 -0.9028 0.4688 0.4530 0.4667 -0.9201 0.4553 -0.9192 0.4606 -0.9113 0.4639 -0.9326 0.4533 0.4511 -0.9457 0.4523 0.4500 -0.8985 0.4682 0.4642 1.6769 0.8037 0.7668 0.7759 0.7942 0.8070 1.6050 0.8122 1.6804 0.7657 0.8179 0.8096 1.6158 0.8230 1.6229 0.8158 1.6384 0.7713 1.6129 0.8153 0.8179 1.5982 0.8228 0.8199 1.6832 0.7663 0.8099 1.6769 0.8037 0.7668 0.7759 0.7942 0.8070 1.6050 0.8122 1.6804 0.7657 0.8179 0.8096 1.6158 0.8230 1.6229 0.8158 1.6384 0.7713 1.6129 0.8153 0.8179 1.5982 0.8228 0.8199 1.6832 0.7663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6414 0.7657 0.1102 0.1195 0.1573 0.7770 0.7646 0.1407 0.6646 0.7014 0.6913 0.1662 0.7631 0.6205 0.1168 0.1260 0.1850 0.6577 0.1558 0.1655 0.6482 0.7678 0.6991 0.6987 0.1709 0.6686 0.6974 0.1216 0.7642 0.6347 0 1 0 2 0 7 0 20 1 16 3 14 4 12 5 8 5 16 6 7 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 22 13 14 14 15 16 17 18 19 18 20 18 26 21 22 21 23 23 24 24 25 24 26 -0.010708499 -686.523432861010 -0.01985 0.07056 0.05071 0.94134 0.08230 1.02363 -0.72138 -0.22070 -0.94207 1.39209 3.53840 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:1.8955,-.7416,-.9778;1.1796,-.8615,-1.6437;2.698,-1.0669,-1.3968;-.8441,-1.8357,3.2437;-.9495,-1.674,-.3537;-.5118,.0202,-2.5955;1.667,-.7523,1.8482;1.741,-.8665,.8841;-1.0557,1.5585,-1.9413;-1.6479,2.1318,-2.4375;1.2479,.1237,1.9412;-1.5091,1.3703,-1.0793;-1.6799,-1.7268,.2706;-1.2496,-1.9847,1.1175;-.3761,-2.3457,2.5754;.4093,-1.7911,2.3502;-.0804,-.8257,-2.8441;-.7418,-1.5014,-2.6669;1.4522,2.0604,-.7574;.6145,2.0618,-1.255;1.7615,1.1403,-.8499;-2.0864,.9797,.4566;-1.9926,.0019,.4337;-1.3274,1.2816,.9883;.3467,1.7112,1.6915;.4855,2.4719,2.2643;.7843,1.9349,.8351; 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 609.1179718639 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 3.207e-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 0.013 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:1.8955,-.7416,-.9778;1.1796,-.8615,-1.6437;2.698,-1.0669,-1.3968;-.8441,-1.8357,3.2437;-.9495,-1.674,-.3537;-.5118,.0202,-2.5955;1.667,-.7523,1.8482;1.741,-.8665,.8841;-1.0557,1.5585,-1.9413;-1.6479,2.1318,-2.4375;1.2479,.1237,1.9412;-1.5091,1.3703,-1.0793;-1.6799,-1.7268,.2706;-1.2496,-1.9847,1.1175;-.3761,-2.3457,2.5754;.4093,-1.7911,2.3502;-.0804,-.8257,-2.8441;-.7418,-1.5014,-2.6669;1.4522,2.0604,-.7574;.6145,2.0618,-1.255;1.7615,1.1403,-.8499;-2.0864,.9797,.4566;-1.9926,.0019,.4337;-1.3274,1.2816,.9883;.3467,1.7112,1.6915;.4855,2.4719,2.2643;.7843,1.9349,.8351; 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 1954 GEPOL Volume 1047.5211 GEPOL Surface-area 834.6444 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59239381 609.11797186 -1295.71036567 -2159.78107608 864.07071040 -0.07425204 -1368.86112945 682.26873564 2.00633718 45.000095010802 45.000095010802 90.000190021604 -45.098559754431 -4.022016707176 -49.120576461607 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 -530.2682 -530.2662 -530.1732 -529.9974 -529.9833 -529.9605 -529.9008 -529.8133 -30.5571 -30.3062 -30.2371 -30.2150 -29.9015 -29.8929 -29.7720 -29.5155 -29.4337 -16.2176 -16.1529 -16.1032 -15.9274 -15.8189 -15.7494 -15.7093 -15.6476 -15.5522 -13.4630 -12.9795 -12.7690 -12.5255 -12.3930 -12.1418 -11.9120 -11.8366 -11.3427 -10.1739 -10.1505 -10.1396 -10.0800 -9.9360 -9.9112 -9.8745 -9.7973 -9.7609 2.5187 3.9685 4.2358 4.4838 4.9292 6.0380 6.4037 6.4929 7.1525 8.0558 8.3635 8.5508 8.8871 9.2170 9.3468 9.4964 9.9126 10.0557 22.0202 22.5091 22.7661 23.1497 23.6196 23.7351 24.1020 24.5237 24.8354 25.0564 25.3104 25.4719 25.6613 26.3939 26.4561 26.8815 27.1003 27.4487 27.6855 28.0922 28.3344 28.7133 28.8113 29.3822 30.0416 30.1939 30.8236 31.0755 31.4970 31.7139 32.2634 32.3720 32.9321 33.0493 33.3921 33.4409 33.7435 34.1459 35.2303 35.3137 37.0520 38.0878 38.7559 39.0391 39.8316 46.2648 47.2475 47.9658 48.1611 48.2770 48.3041 48.3481 48.4158 48.4624 48.5671 48.5845 48.6513 48.6989 48.7323 48.8495 48.8906 48.9092 48.9388 48.9935 49.0635 49.2409 49.2863 49.4250 49.5889 50.1189 50.9867 51.4650 52.2959 53.1781 53.4031 53.8181 53.9570 54.3751 55.0333 55.3987 55.6744 68.0068 68.3728 68.5121 68.7530 69.3813 69.6505 70.0519 70.2028 70.8032 73.8723 74.0112 74.1599 74.8592 74.9003 75.0212 75.1399 75.3752 75.6240 686.2730 688.9320 691.1286 692.5319 693.7489 694.7563 695.7398 696.1233 696.4656 -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 -0.900931 0.470418 0.466853 0.456321 0.448275 0.465343 -0.939288 0.455669 -0.902806 0.468771 0.452978 0.466690 -0.920076 0.455348 -0.919100 0.460630 -0.911340 0.463910 -0.932611 0.453316 0.451167 -0.945720 0.452263 0.449992 -0.898459 0.468197 0.464190 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 8.9009 0.5296 0.5331 0.5437 0.5517 0.5347 8.9393 0.5443 8.9028 0.5312 0.5470 0.5333 8.9201 0.5447 8.9191 0.5394 8.9113 0.5361 8.9326 0.5467 0.5488 8.9457 0.5477 0.5500 8.8985 0.5318 0.5358 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 -0.9009 0.4704 0.4669 0.4563 0.4483 0.4653 -0.9393 0.4557 -0.9028 0.4688 0.4530 0.4667 -0.9201 0.4553 -0.9191 0.4606 -0.9113 0.4639 -0.9326 0.4533 0.4512 -0.9457 0.4523 0.4500 -0.8985 0.4682 0.4642 1.6769 0.8037 0.7668 0.7759 0.7942 0.8070 1.6050 0.8123 1.6804 0.7657 0.8179 0.8096 1.6158 0.8230 1.6230 0.8158 1.6384 0.7713 1.6128 0.8153 0.8178 1.5981 0.8228 0.8199 1.6832 0.7663 0.8098 1.6769 0.8037 0.7668 0.7759 0.7942 0.8070 1.6050 0.8123 1.6804 0.7657 0.8179 0.8096 1.6158 0.8230 1.6230 0.8158 1.6384 0.7713 1.6128 0.8153 0.8178 1.5981 0.8228 0.8199 1.6832 0.7663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6416 0.7657 0.1103 0.1194 0.1572 0.7770 0.7647 0.1406 0.6647 0.7012 0.6914 0.1661 0.7631 0.6206 0.1169 0.1259 0.1849 0.6576 0.1558 0.1656 0.6483 0.7678 0.6990 0.6987 0.1708 0.6686 0.6975 0.1216 0.7643 0.6348 0 1 0 2 0 7 0 20 1 16 3 14 4 12 5 8 5 16 6 7 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 22 13 14 14 15 16 17 18 19 18 20 18 26 21 22 21 23 23 24 24 25 24 26 -0.010705672 -686.523423704464 -0.01495 0.07127 0.05632 0.93302 0.08046 1.01347 -0.71860 -0.22068 -0.93927 1.38294 3.51516 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:1.9039,-.7385,-.9791;1.1869,-.8633,-1.6427;2.7069,-1.0611,-1.3992;-.8408,-1.8404,3.24;-.9616,-1.6601,-.3543;-.5102,.0094,-2.5924;1.6693,-.7549,1.8443;1.7438,-.867,.8801;-1.057,1.5497,-1.9396;-1.6476,2.1221,-2.4387;1.2524,.1217,1.9394;-1.511,1.3676,-1.0769;-1.6896,-1.7163,.2719;-1.2565,-1.9766,1.1165;-.3761,-2.348,2.5674;.41,-1.7942,2.3428;-.0745,-.8338,-2.8427;-.7337,-1.5131,-2.6705;1.449,2.0627,-.7568;.6113,2.0603,-1.2546;1.7621,1.144,-.8493;-2.0912,.9901,.4632;-2.0025,.0117,.4384;-1.3295,1.2865,.9941;.3487,1.7096,1.6949;.4871,2.47,2.268;.7814,1.936,.8369; 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 608.9419686061 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 3.211e-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 0.021 sec Total time needed 0.031 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:1.9039,-.7385,-.9791;1.1869,-.8633,-1.6427;2.7069,-1.0611,-1.3992;-.8408,-1.8404,3.24;-.9616,-1.6601,-.3543;-.5102,.0094,-2.5924;1.6693,-.7549,1.8443;1.7438,-.867,.8801;-1.057,1.5497,-1.9396;-1.6476,2.1221,-2.4387;1.2524,.1217,1.9394;-1.511,1.3676,-1.0769;-1.6896,-1.7163,.2719;-1.2565,-1.9766,1.1165;-.3761,-2.348,2.5674;.41,-1.7942,2.3428;-.0745,-.8338,-2.8427;-.7337,-1.5131,-2.6705;1.449,2.0627,-.7568;.6113,2.0603,-1.2546;1.7621,1.144,-.8493;-2.0912,.9901,.4632;-2.0025,.0117,.4384;-1.3295,1.2865,.9941;.3487,1.7096,1.6949;.4871,2.47,2.268;.7814,1.936,.8369; 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 1957 GEPOL Volume 1047.6263 GEPOL Surface-area 834.9608 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59236374 608.94196861 -1295.53433234 -2159.43070363 863.89637128 -0.07430447 -1368.86183416 682.26947042 2.00633605 45.000091801796 45.000091801796 90.000183603593 -45.098666021188 -4.021959644626 -49.120625665814 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 -530.2811 -530.2686 -530.2668 -530.1731 -529.9968 -529.9842 -529.9590 -529.8973 -529.8148 -30.5562 -30.3056 -30.2380 -30.2161 -29.9015 -29.8943 -29.7723 -29.5156 -29.4347 -16.2167 -16.1524 -16.1028 -15.9268 -15.8187 -15.7502 -15.7121 -15.6481 -15.5502 -13.4616 -12.9787 -12.7683 -12.5255 -12.3929 -12.1433 -11.9110 -11.8382 -11.3420 -10.1754 -10.1505 -10.1392 -10.0807 -9.9347 -9.9116 -9.8752 -9.7969 -9.7609 2.5189 3.9675 4.2389 4.4808 4.9288 6.0312 6.4024 6.4934 7.1570 8.0541 8.3677 8.5466 8.8818 9.2106 9.3465 9.4935 9.9044 10.0519 22.0201 22.5082 22.7730 23.1547 23.6189 23.7346 24.1065 24.5087 24.8312 25.0604 25.3135 25.4728 25.6625 26.3917 26.4641 26.8849 27.1068 27.4566 27.6869 28.0940 28.3311 28.7105 28.8081 29.3724 30.0398 30.1847 30.8322 31.0764 31.4830 31.7025 32.2618 32.3696 32.9243 33.0487 33.3850 33.4345 33.7321 34.1510 35.2155 35.2978 37.0755 38.1095 38.7479 39.0323 39.8171 46.2559 47.2462 47.9662 48.1639 48.2749 48.3034 48.3467 48.4164 48.4629 48.5616 48.5837 48.6504 48.6985 48.7297 48.8485 48.8899 48.9079 48.9406 48.9908 49.0611 49.2391 49.2862 49.4227 49.5849 50.1141 50.9865 51.4686 52.3011 53.1760 53.4021 53.8364 53.9561 54.3727 55.0349 55.4012 55.6728 68.0012 68.3665 68.5155 68.7503 69.3701 69.6518 70.0470 70.1981 70.7898 73.8524 74.0025 74.1597 74.8476 74.9034 75.0093 75.1382 75.3591 75.6154 686.2672 688.9281 691.1214 692.5227 693.7503 694.7468 695.7373 696.1087 696.4577 -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 -0.900760 0.470236 0.466911 0.456359 0.448165 0.465346 -0.939445 0.455722 -0.902592 0.468766 0.452888 0.466490 -0.920160 0.455402 -0.919074 0.460615 -0.911097 0.464025 -0.932632 0.453286 0.451126 -0.945680 0.452359 0.449797 -0.898390 0.468170 0.464165 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 8.9008 0.5298 0.5331 0.5436 0.5518 0.5347 8.9394 0.5443 8.9026 0.5312 0.5471 0.5335 8.9202 0.5446 8.9191 0.5394 8.9111 0.5360 8.9326 0.5467 0.5489 8.9457 0.5476 0.5502 8.8984 0.5318 0.5358 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 -0.9008 0.4702 0.4669 0.4564 0.4482 0.4653 -0.9394 0.4557 -0.9026 0.4688 0.4529 0.4665 -0.9202 0.4554 -0.9191 0.4606 -0.9111 0.4640 -0.9326 0.4533 0.4511 -0.9457 0.4524 0.4498 -0.8984 0.4682 0.4642 1.6771 0.8039 0.7667 0.7759 0.7944 0.8068 1.6047 0.8123 1.6805 0.7657 0.8180 0.8099 1.6157 0.8229 1.6230 0.8158 1.6388 0.7712 1.6127 0.8153 0.8178 1.5982 0.8226 0.8201 1.6832 0.7664 0.8099 1.6771 0.8039 0.7667 0.7759 0.7944 0.8068 1.6047 0.8123 1.6805 0.7657 0.8180 0.8099 1.6157 0.8229 1.6230 0.8158 1.6388 0.7712 1.6127 0.8153 0.8178 1.5982 0.8226 0.8201 1.6832 0.7664 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6420 0.7656 0.1108 0.1191 0.1570 0.7769 0.7648 0.1401 0.6650 0.7009 0.6917 0.1661 0.7632 0.6211 0.1170 0.1257 0.1847 0.6575 0.1557 0.1656 0.6484 0.7677 0.6990 0.6990 0.1705 0.6686 0.6978 0.1215 0.7643 0.6351 0 1 0 2 0 7 0 20 1 16 3 14 4 12 5 8 5 16 6 7 6 10 6 15 8 9 8 11 8 19 10 24 11 21 12 13 12 22 13 14 14 15 16 17 18 19 18 20 18 26 21 22 21 23 23 24 24 25 24 26 -0.010695855 -686.523436259708 -0.01359 0.07291 0.05933 0.92591 0.07782 1.00373 -0.72360 -0.22330 -0.94690 1.38116 3.51064 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:1.9039,-.7385,-.9791;1.1869,-.8633,-1.6427;2.7069,-1.0611,-1.3992;-.8408,-1.8404,3.24;-.9616,-1.6601,-.3543;-.5102,.0094,-2.5924;1.6693,-.7549,1.8443;1.7438,-.867,.8801;-1.057,1.5497,-1.9396;-1.6476,2.1221,-2.4387;1.2524,.1217,1.9394;-1.511,1.3676,-1.0769;-1.6896,-1.7163,.2719;-1.2565,-1.9766,1.1165;-.3761,-2.348,2.5674;.41,-1.7942,2.3428;-.0745,-.8338,-2.8427;-.7337,-1.5131,-2.6705;1.449,2.0627,-.7568;.6113,2.0603,-1.2546;1.7621,1.144,-.8493;-2.0912,.9901,.4632;-2.0025,.0117,.4384;-1.3295,1.2865,.9941;.3487,1.7096,1.6949;.4871,2.47,2.268;.7814,1.936,.8369; 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 608.9419686061 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 3.211e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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:1.9039,-.7385,-.9791;1.1869,-.8633,-1.6427;2.7069,-1.0611,-1.3992;-.8408,-1.8404,3.24;-.9616,-1.6601,-.3543;-.5102,.0094,-2.5924;1.6693,-.7549,1.8443;1.7438,-.867,.8801;-1.057,1.5497,-1.9396;-1.6476,2.1221,-2.4387;1.2524,.1217,1.9394;-1.511,1.3676,-1.0769;-1.6896,-1.7163,.2719;-1.2565,-1.9766,1.1165;-.3761,-2.348,2.5674;.41,-1.7942,2.3428;-.0745,-.8338,-2.8427;-.7337,-1.5131,-2.6705;1.449,2.0627,-.7568;.6113,2.0603,-1.2546;1.7621,1.144,-.8493;-2.0912,.9901,.4632;-2.0025,.0117,.4384;-1.3295,1.2865,.9941;.3487,1.7096,1.6949;.4871,2.47,2.268;.7814,1.936,.8369; 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 1957 GEPOL Volume 1047.6263 GEPOL Surface-area 834.9608 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59236400 608.94196861 -1295.53433260 -2159.43070245 863.89636985 -0.07430540 -1368.86182357 682.26945957 2.00633607 45.000091801144 45.000091801144 90.000183602288 -45.098665769516 -4.021959526294 -49.120625295810 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 -530.2810 -530.2679 -530.2663 -530.1743 -529.9955 -529.9843 -529.9589 -529.8972 -529.8158 -30.5562 -30.3057 -30.2378 -30.2158 -29.9013 -29.8943 -29.7723 -29.5155 -29.4347 -16.2168 -16.1524 -16.1026 -15.9268 -15.8186 -15.7501 -15.7119 -15.6480 -15.5502 -13.4617 -12.9787 -12.7687 -12.5255 -12.3930 -12.1433 -11.9111 -11.8383 -11.3420 -10.1753 -10.1504 -10.1393 -10.0814 -9.9343 -9.9114 -9.8749 -9.7970 -9.7608 2.5189 3.9675 4.2390 4.4808 4.9288 6.0314 6.4024 6.4935 7.1571 8.0540 8.3677 8.5467 8.8818 9.2107 9.3466 9.4936 9.9044 10.0522 22.0202 22.5083 22.7732 23.1546 23.6189 23.7346 24.1065 24.5086 24.8312 25.0604 25.3135 25.4727 25.6625 26.3918 26.4641 26.8848 27.1068 27.4567 27.6868 28.0941 28.3312 28.7105 28.8081 29.3726 30.0398 30.1848 30.8322 31.0765 31.4831 31.7025 32.2619 32.3697 32.9242 33.0487 33.3849 33.4346 33.7321 34.1511 35.2155 35.2978 37.0755 38.1096 38.7479 39.0323 39.8171 46.2560 47.2463 47.9661 48.1640 48.2749 48.3035 48.3468 48.4163 48.4629 48.5616 48.5837 48.6504 48.6986 48.7299 48.8487 48.8898 48.9080 48.9407 48.9905 49.0609 49.2390 49.2862 49.4227 49.5849 50.1140 50.9865 51.4686 52.3011 53.1760 53.4021 53.8363 53.9561 54.3726 55.0350 55.4013 55.6728 68.0013 68.3668 68.5155 68.7501 69.3702 69.6518 70.0470 70.1981 70.7898 73.8520 74.0026 74.1598 74.8475 74.9035 75.0095 75.1382 75.3592 75.6155 686.2671 688.9284 691.1212 692.5232 693.7505 694.7467 695.7374 696.1088 696.4575 -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 -0.900731 0.470224 0.466911 0.456361 0.448166 0.465331 -0.939450 0.455724 -0.902566 0.468763 0.452883 0.466470 -0.920138 0.455377 -0.919070 0.460612 -0.911106 0.464053 -0.932629 0.453275 0.451130 -0.945697 0.452371 0.449788 -0.898378 0.468167 0.464159 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 8.9007 0.5298 0.5331 0.5436 0.5518 0.5347 8.9394 0.5443 8.9026 0.5312 0.5471 0.5335 8.9201 0.5446 8.9191 0.5394 8.9111 0.5359 8.9326 0.5467 0.5489 8.9457 0.5476 0.5502 8.8984 0.5318 0.5358 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 -0.9007 0.4702 0.4669 0.4564 0.4482 0.4653 -0.9394 0.4557 -0.9026 0.4688 0.4529 0.4665 -0.9201 0.4554 -0.9191 0.4606 -0.9111 0.4641 -0.9326 0.4533 0.4511 -0.9457 0.4524 0.4498 -0.8984 0.4682 0.4642 1.6772 0.8039 0.7667 0.7759 0.7944 0.8069 1.6047 0.8123 1.6806 0.7657 0.8180 0.8099 1.6157 0.8230 1.6230 0.8158 1.6388 0.7711 1.6126 0.8153 0.8178 1.5982 0.8226 0.8201 1.6832 0.7664 0.8099 1.6772 0.8039 0.7667 0.7759 0.7944 0.8069 1.6047 0.8123 1.6806 0.7657 0.8180 0.8099 1.6157 0.8230 1.6230 0.8158 1.6388 0.7711 1.6126 0.8153 0.8178 1.5982 0.8226 0.8201 1.6832 0.7664 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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