Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1754,1.0038,-.2547;.2636,1.5052,.5875;-.7813,.8975,-.442;-.6381,-2.2193,-1.5743;-2.3586,.2515,-1.0152;-2.6804,.8654,-1.6862;.3559,-1.4999,.8784;.3502,-.6331,.4144;-1.9338,-.4709,-1.526;-.5737,-1.7488,.9092;-.9128,-1.7017,-2.3383;-.1387,-1.1287,-2.522;1.2339,.0378,-2.621;.9892,.6649,-3.3081;1.0012,.487,-1.7871;.8542,-.3175,3.3127;.674,-.8175,2.4869;1.8069,-.3858,3.4255;.5167,2.1596,2.1856;1.3967,2.5441,2.1509;.6408,1.3066,2.6583; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 377.0538954806 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 3.483e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1754,1.0038,-.2547;.2636,1.5052,.5875;-.7813,.8975,-.442;-.6381,-2.2193,-1.5743;-2.3586,.2515,-1.0152;-2.6804,.8654,-1.6862;.3559,-1.4999,.8784;.3502,-.6331,.4144;-1.9338,-.4709,-1.526;-.5737,-1.7488,.9092;-.9128,-1.7017,-2.3383;-.1387,-1.1287,-2.522;1.2339,.0378,-2.621;.9892,.6649,-3.3081;1.0012,.487,-1.7871;.8542,-.3175,3.3127;.674,-.8175,2.4869;1.8069,-.3858,3.4255;.5167,2.1596,2.1856;1.3967,2.5441,2.1509;.6408,1.3066,2.6583; 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 1551 GEPOL Volume 827.3536 GEPOL Surface-area 684.9787 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00383488 377.05389548 -911.05773036 -1486.74903532 575.69130496 -0.06562460 -1064.67144019 530.66760531 2.00628685 34.999991822570 34.999991822570 69.999983645140 -35.076781019712 -3.123715971276 -38.200496990987 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1413 -530.1379 -530.0873 -530.0762 -530.0641 -530.0523 -529.9692 -30.4845 -30.3004 -30.0300 -30.0173 -29.9373 -29.7375 -29.4345 -16.2423 -15.9790 -15.8727 -15.7696 -15.7551 -15.7156 -15.6284 -13.0836 -12.8349 -12.4327 -12.3183 -12.2100 -12.0391 -11.5902 -10.1269 -10.0525 -10.0208 -9.9893 -9.9542 -9.9002 -9.8037 2.8623 4.0510 4.5167 4.9015 5.3675 5.8786 6.5229 7.8757 8.1983 8.4539 8.8097 9.2339 9.2938 9.8047 22.3009 22.5464 23.1733 23.5719 24.0325 24.2736 24.8027 25.0375 25.3413 25.6278 25.9235 26.3111 26.7247 27.2111 27.4702 27.5696 27.9834 28.3406 29.1110 29.4795 30.8438 31.0037 31.2394 31.6022 31.8177 32.7968 33.2585 33.3857 33.6643 34.0838 34.7199 35.9373 36.4095 39.0751 39.6271 45.6638 47.3846 48.0400 48.1573 48.2240 48.2896 48.4301 48.5436 48.6559 48.6830 48.7050 48.7262 48.7558 49.1216 49.2065 49.2256 49.2714 49.3222 49.4871 49.5548 49.9193 50.9128 52.7326 53.3061 53.7566 54.0861 55.2928 55.4620 67.7074 67.7522 68.0767 68.6500 68.6798 69.4302 71.3420 73.4004 73.9157 74.0336 74.1411 74.3967 74.8298 75.5271 686.0663 688.7603 692.4426 693.1159 693.6357 695.1340 696.6609 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.942840 0.463168 0.456011 0.452099 -0.912898 0.458184 -0.910388 0.456560 0.454211 0.459504 -0.911406 0.453659 -0.907415 0.460542 0.464545 -0.911808 0.456557 0.458594 -0.912468 0.458903 0.456688 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9428 0.5368 0.5440 0.5479 8.9129 0.5418 8.9104 0.5434 0.5458 0.5405 8.9114 0.5463 8.9074 0.5395 0.5355 8.9118 0.5434 0.5414 8.9125 0.5411 0.5433 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9428 0.4632 0.4560 0.4521 -0.9129 0.4582 -0.9104 0.4566 0.4542 0.4595 -0.9114 0.4537 -0.9074 0.4605 0.4645 -0.9118 0.4566 0.4586 -0.9125 0.4589 0.4567 1.6349 0.8154 0.8160 0.7877 1.6234 0.7746 1.6357 0.8201 0.8196 0.7742 1.6277 0.8212 1.6358 0.7725 0.8043 1.6289 0.8178 0.7739 1.6301 0.7736 0.8187 1.6349 0.8154 0.8160 0.7877 1.6234 0.7746 1.6357 0.8201 0.8196 0.7742 1.6277 0.8212 1.6358 0.7725 0.8043 1.6289 0.8178 0.7739 1.6301 0.7736 0.8187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6462 0.6635 0.1539 0.1155 0.1638 0.1486 0.7692 0.7762 0.6696 0.6606 0.7719 0.1511 0.1500 0.6737 0.1477 0.7743 0.6858 0.6665 0.7754 0.1563 0.7749 0.6618 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007156657 -533.955105183347 0.53879 0.05297 0.59176 0.83169 0.01318 0.84488 -0.42277 -0.00544 -0.42821 1.11685 2.83881 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1762,1.0046,-.2563;.2641,1.504,.5873;-.7803,.8961,-.4412;-.6414,-2.2197,-1.5766;-2.3612,.2553,-1.019;-2.673,.8687,-1.6915;.3621,-1.4979,.8819;.3478,-.6342,.4134;-1.939,-.4718,-1.5254;-.5645,-1.7592,.909;-.9143,-1.7008,-2.3404;-.1391,-1.1288,-2.5223;1.2323,.039,-2.6227;.9833,.6651,-3.3092;1,.4877,-1.7883;.8529,-.3159,3.3166;.6761,-.8162,2.4906;1.8055,-.3839,3.4341;.5168,2.1599,2.1857;1.3993,2.5412,2.1497;.638,1.3066,2.659; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 376.8936254222 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 3.480e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1762,1.0046,-.2563;.2641,1.504,.5873;-.7803,.8961,-.4412;-.6414,-2.2197,-1.5766;-2.3612,.2553,-1.019;-2.673,.8687,-1.6915;.3621,-1.4979,.8819;.3478,-.6342,.4134;-1.939,-.4718,-1.5254;-.5645,-1.7592,.909;-.9143,-1.7008,-2.3404;-.1391,-1.1288,-2.5223;1.2323,.039,-2.6227;.9833,.6651,-3.3092;1,.4877,-1.7883;.8529,-.3159,3.3166;.6761,-.8162,2.4906;1.8055,-.3839,3.4341;.5168,2.1599,2.1857;1.3993,2.5412,2.1497;.638,1.3066,2.659; 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 1550 GEPOL Volume 827.3629 GEPOL Surface-area 685.1224 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00381340 376.89362542 -910.89743882 -1486.42332573 575.52588690 -0.06577576 -1064.67355955 530.66974615 2.00628275 34.999985353769 34.999985353769 69.999970707538 -35.077013903592 -3.123670361095 -38.200684264687 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1431 -530.1374 -530.0862 -530.0761 -530.0691 -530.0457 -529.9762 -30.4848 -30.2996 -30.0308 -30.0197 -29.9379 -29.7393 -29.4392 -16.2411 -15.9780 -15.8761 -15.7695 -15.7548 -15.7168 -15.6348 -13.0836 -12.8354 -12.4334 -12.3212 -12.2098 -12.0314 -11.5938 -10.1274 -10.0543 -10.0200 -9.9916 -9.9563 -9.9008 -9.8046 2.8593 4.0472 4.5103 4.9141 5.3626 5.8797 6.5236 7.8811 8.1964 8.4538 8.8027 9.2299 9.2999 9.8015 22.3074 22.5586 23.1771 23.5776 24.0317 24.2618 24.8064 25.0377 25.3439 25.6325 25.9317 26.3109 26.7270 27.2124 27.4635 27.5640 27.9753 28.3487 29.1159 29.4722 30.8468 30.9986 31.2351 31.5989 31.8005 32.7838 33.2476 33.3750 33.6561 34.1119 34.7173 35.8940 36.3956 39.0865 39.6456 45.6647 47.3763 48.0433 48.1574 48.2233 48.2895 48.4295 48.5413 48.6557 48.6811 48.7064 48.7221 48.7582 49.1193 49.2084 49.2262 49.2650 49.3250 49.4876 49.5527 49.9191 50.9105 52.7256 53.3100 53.7616 54.0860 55.3179 55.4556 67.6957 67.7635 68.0787 68.6509 68.7060 69.4095 71.3296 73.3942 73.9272 74.0572 74.1477 74.3827 74.8090 75.5227 686.0697 688.7591 692.4341 693.1064 693.6376 695.1388 696.6476 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.942721 0.463125 0.455976 0.452247 -0.912864 0.458125 -0.910472 0.456524 0.454158 0.459636 -0.911461 0.453544 -0.907429 0.460518 0.464571 -0.911941 0.456752 0.458589 -0.912463 0.458926 0.456660 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9427 0.5369 0.5440 0.5478 8.9129 0.5419 8.9105 0.5435 0.5458 0.5404 8.9115 0.5465 8.9074 0.5395 0.5354 8.9119 0.5432 0.5414 8.9125 0.5411 0.5433 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9427 0.4631 0.4560 0.4522 -0.9129 0.4581 -0.9105 0.4565 0.4542 0.4596 -0.9115 0.4535 -0.9074 0.4605 0.4646 -0.9119 0.4568 0.4586 -0.9125 0.4589 0.4567 1.6350 0.8154 0.8160 0.7873 1.6234 0.7746 1.6353 0.8201 0.8197 0.7741 1.6275 0.8213 1.6358 0.7725 0.8043 1.6288 0.8176 0.7739 1.6301 0.7736 0.8188 1.6350 0.8154 0.8160 0.7873 1.6234 0.7746 1.6353 0.8201 0.8197 0.7741 1.6275 0.8213 1.6358 0.7725 0.8043 1.6288 0.8176 0.7739 1.6301 0.7736 0.8188 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6462 0.6640 0.1536 0.1156 0.1639 0.1482 0.7694 0.7762 0.6701 0.6610 0.7718 0.1510 0.1496 0.6738 0.1478 0.7743 0.6857 0.6664 0.7754 0.1564 0.7749 0.6617 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007151179 -533.955151676546 0.53876 0.05363 0.59239 0.80506 0.01238 0.81744 -0.41860 -0.00489 -0.42349 1.09475 2.78263 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1767,1.0013,-.2576;.2639,1.5017,.5857;-.7793,.8979,-.4442;-.6449,-2.2202,-1.5789;-2.3653,.259,-1.0269;-2.6669,.8777,-1.6964;.3745,-1.502,.8873;.3598,-.6375,.422;-1.9419,-.4657,-1.5347;-.5507,-1.7681,.9099;-.9181,-1.7031,-2.3438;-.1444,-1.1287,-2.5252;1.2264,.0399,-2.6259;.9732,.6657,-3.3115;.9957,.4883,-1.7908;.8496,-.314,3.3246;.6786,-.815,2.4978;1.8018,-.38,3.4497;.5156,2.1577,2.1853;1.3991,2.539,2.1471;.638,1.3058,2.6611; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 376.5739002930 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 3.483e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1767,1.0013,-.2576;.2639,1.5017,.5857;-.7793,.8979,-.4442;-.6449,-2.2202,-1.5789;-2.3653,.259,-1.0269;-2.6669,.8777,-1.6964;.3745,-1.502,.8873;.3598,-.6375,.422;-1.9419,-.4657,-1.5347;-.5507,-1.7681,.9099;-.9181,-1.7031,-2.3438;-.1444,-1.1287,-2.5252;1.2264,.0399,-2.6259;.9732,.6657,-3.3115;.9957,.4883,-1.7908;.8496,-.314,3.3246;.6786,-.815,2.4978;1.8018,-.38,3.4497;.5156,2.1577,2.1853;1.3991,2.539,2.1471;.638,1.3058,2.6611; 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 1552 GEPOL Volume 827.3886 GEPOL Surface-area 685.3976 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00371557 376.57390029 -910.57761587 -1485.77766940 575.20005354 -0.06602880 -1064.67500252 530.67128694 2.00627965 34.999993346171 34.999993346171 69.999986692341 -35.077228319616 -3.123554438250 -38.200782757865 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1440 -530.1368 -530.0836 -530.0799 -530.0709 -530.0389 -529.9806 -30.4838 -30.2993 -30.0337 -30.0205 -29.9384 -29.7409 -29.4450 -16.2375 -15.9818 -15.8763 -15.7739 -15.7565 -15.7179 -15.6357 -13.0807 -12.8303 -12.4306 -12.3222 -12.2105 -12.0307 -11.5983 -10.1268 -10.0536 -10.0196 -9.9938 -9.9572 -9.9027 -9.8092 2.8564 4.0418 4.5034 4.9250 5.3553 5.8774 6.5246 7.8806 8.1930 8.4545 8.7963 9.2272 9.2892 9.7932 22.3311 22.5561 23.1838 23.5877 24.0443 24.2632 24.8105 25.0337 25.3475 25.6466 25.9308 26.3104 26.7395 27.2107 27.4561 27.5660 27.9670 28.3497 29.1173 29.4505 30.8441 30.9833 31.2213 31.5874 31.7811 32.7727 33.2361 33.3474 33.6443 34.1191 34.7134 35.9032 36.3812 39.0718 39.6443 45.6655 47.3676 48.0452 48.1578 48.2208 48.2913 48.4276 48.5437 48.6548 48.6811 48.7078 48.7179 48.7570 49.1208 49.2085 49.2297 49.2666 49.3241 49.4765 49.5566 49.9241 50.8985 52.7059 53.3126 53.7694 54.0805 55.3026 55.4667 67.6787 67.7754 68.0727 68.6565 68.7190 69.3818 71.2754 73.3976 73.9388 74.0242 74.1518 74.3706 74.8008 75.4740 686.0710 688.7413 692.4369 693.0874 693.6308 695.1273 696.6082 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.942343 0.463199 0.455722 0.452328 -0.912848 0.458040 -0.910478 0.456531 0.453876 0.459798 -0.911588 0.453486 -0.907485 0.460471 0.464576 -0.911781 0.456787 0.458693 -0.912477 0.458860 0.456634 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9423 0.5368 0.5443 0.5477 8.9128 0.5420 8.9105 0.5435 0.5461 0.5402 8.9116 0.5465 8.9075 0.5395 0.5354 8.9118 0.5432 0.5413 8.9125 0.5411 0.5434 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9423 0.4632 0.4557 0.4523 -0.9128 0.4580 -0.9105 0.4565 0.4539 0.4598 -0.9116 0.4535 -0.9075 0.4605 0.4646 -0.9118 0.4568 0.4587 -0.9125 0.4589 0.4566 1.6353 0.8153 0.8162 0.7871 1.6230 0.7746 1.6350 0.8201 0.8200 0.7740 1.6271 0.8214 1.6358 0.7725 0.8043 1.6290 0.8176 0.7739 1.6301 0.7736 0.8188 1.6353 0.8153 0.8162 0.7871 1.6230 0.7746 1.6350 0.8201 0.8200 0.7740 1.6271 0.8214 1.6358 0.7725 0.8043 1.6290 0.8176 0.7739 1.6301 0.7736 0.8188 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6462 0.6652 0.1526 0.1159 0.1638 0.1473 0.7696 0.7763 0.6709 0.6620 0.7717 0.1507 0.1492 0.6737 0.1478 0.7743 0.6855 0.6666 0.7753 0.1565 0.7750 0.6616 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007139361 -533.955175754247 0.55180 0.05484 0.60664 0.81837 0.01175 0.83012 -0.41132 -0.00135 -0.41267 1.10788 2.81601 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1783,1.0002,-.2584;.2651,1.5003,.585;-.7775,.8957,-.4432;-.6503,-2.2212,-1.5822;-2.3682,.2656,-1.0352;-2.6604,.886,-1.7075;.3883,-1.5033,.8928;.3673,-.6416,.4234;-1.9464,-.4625,-1.5388;-.5342,-1.7791,.9128;-.9223,-1.7034,-2.3469;-.1479,-1.13,-2.5277;1.22,.0413,-2.6298;.9632,.6671,-3.3141;.991,.4888,-1.7937;.847,-.3111,3.3331;.6797,-.8139,2.5067;1.7984,-.3762,3.4633;.5152,2.1564,2.1848;1.3996,2.5353,2.1465;.6355,1.3056,2.6633; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 376.2651582244 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 3.480e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1783,1.0002,-.2584;.2651,1.5003,.585;-.7775,.8957,-.4432;-.6503,-2.2212,-1.5822;-2.3682,.2656,-1.0352;-2.6604,.886,-1.7075;.3883,-1.5033,.8928;.3673,-.6416,.4234;-1.9464,-.4625,-1.5388;-.5342,-1.7791,.9128;-.9223,-1.7034,-2.3469;-.1479,-1.13,-2.5277;1.22,.0413,-2.6298;.9632,.6671,-3.3141;.991,.4888,-1.7937;.847,-.3111,3.3331;.6797,-.8139,2.5067;1.7984,-.3762,3.4633;.5152,2.1564,2.1848;1.3996,2.5353,2.1465;.6355,1.3056,2.6633; 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 1553 GEPOL Volume 827.4648 GEPOL Surface-area 685.6607 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00362924 376.26515822 -910.26878747 -1485.15847198 574.88968451 -0.06619662 -1064.67453320 530.67090395 2.00628021 34.999989909685 34.999989909685 69.999979819370 -35.077222329118 -3.123445482198 -38.200667811315 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1442 -530.1366 -530.0827 -530.0812 -530.0728 -530.0346 -529.9811 -30.4819 -30.2988 -30.0309 -30.0210 -29.9395 -29.7403 -29.4482 -16.2357 -15.9816 -15.8741 -15.7750 -15.7573 -15.7204 -15.6338 -13.0802 -12.8284 -12.4309 -12.3220 -12.2083 -12.0267 -11.5999 -10.1257 -10.0559 -10.0185 -9.9944 -9.9595 -9.9021 -9.8086 2.8520 4.0391 4.4978 4.9275 5.3518 5.8758 6.5257 7.8821 8.1922 8.4503 8.7856 9.2253 9.2793 9.7948 22.3427 22.5636 23.1840 23.6004 24.0432 24.2541 24.8221 25.0320 25.3441 25.6545 25.9349 26.3153 26.7473 27.2088 27.4415 27.5635 27.9572 28.3569 29.1211 29.4351 30.8379 30.9677 31.2126 31.5821 31.7586 32.7655 33.2147 33.3259 33.6359 34.1281 34.7076 35.8641 36.3747 39.0760 39.6607 45.6678 47.3556 48.0495 48.1583 48.2204 48.2881 48.4274 48.5428 48.6583 48.6808 48.7064 48.7168 48.7583 49.1199 49.2069 49.2279 49.2655 49.3242 49.4734 49.5575 49.9312 50.8956 52.7042 53.3136 53.7734 54.0795 55.3151 55.4680 67.6683 67.7859 68.0747 68.6243 68.7026 69.3689 71.2568 73.3894 73.9466 74.0194 74.1523 74.3458 74.7803 75.4662 686.0757 688.7293 692.4309 693.0614 693.6229 695.1253 696.5814 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.942190 0.463226 0.455482 0.452492 -0.912753 0.458048 -0.910432 0.456422 0.453663 0.459927 -0.911704 0.453458 -0.907558 0.460434 0.464604 -0.911693 0.456857 0.458781 -0.912535 0.458813 0.456658 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9422 0.5368 0.5445 0.5475 8.9128 0.5420 8.9104 0.5436 0.5463 0.5401 8.9117 0.5465 8.9076 0.5396 0.5354 8.9117 0.5431 0.5412 8.9125 0.5412 0.5433 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9422 0.4632 0.4555 0.4525 -0.9128 0.4580 -0.9104 0.4564 0.4537 0.4599 -0.9117 0.4535 -0.9076 0.4604 0.4646 -0.9117 0.4569 0.4588 -0.9125 0.4588 0.4567 1.6353 0.8152 0.8164 0.7867 1.6229 0.7746 1.6346 0.8201 0.8202 0.7738 1.6268 0.8214 1.6357 0.7725 0.8043 1.6292 0.8175 0.7738 1.6300 0.7737 0.8188 1.6353 0.8152 0.8164 0.7867 1.6229 0.7746 1.6346 0.8201 0.8202 0.7738 1.6268 0.8214 1.6357 0.7725 0.8043 1.6292 0.8175 0.7738 1.6300 0.7737 0.8188 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6463 0.6660 0.1517 0.1161 0.1637 0.1467 0.7699 0.7764 0.6715 0.6630 0.7717 0.1503 0.1488 0.6737 0.1479 0.7744 0.6853 0.6669 0.7752 0.1566 0.7750 0.6615 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007128000 -533.955198468673 0.55498 0.05593 0.61092 0.80163 0.01075 0.81239 -0.40542 0.00113 -0.40429 1.09391 2.78051 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1805,.9971,-.2578;.2663,1.497,.5858;-.7752,.8931,-.4431;-.6568,-2.2205,-1.5833;-2.371,.2733,-1.046;-2.6495,.8986,-1.7219;.4056,-1.5062,.898;.3765,-.6467,.4254;-1.9504,-.4582,-1.5455;-.5136,-1.7925,.9151;-.9277,-1.7053,-2.3502;-.154,-1.1309,-2.5309;1.2105,.0429,-2.6356;.9478,.6686,-3.3176;.9846,.4887,-1.7975;.8415,-.3083,3.3425;.6876,-.8136,2.515;1.7913,-.3694,3.4857;.5147,2.1552,2.1847;1.3996,2.5314,2.1455;.633,1.3057,2.6661; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 375.9144828573 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 3.474e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1805,.9971,-.2578;.2663,1.497,.5858;-.7752,.8931,-.4431;-.6568,-2.2205,-1.5833;-2.371,.2733,-1.046;-2.6495,.8986,-1.7219;.4056,-1.5062,.898;.3765,-.6467,.4254;-1.9504,-.4582,-1.5455;-.5136,-1.7925,.9151;-.9277,-1.7053,-2.3502;-.154,-1.1309,-2.5309;1.2105,.0429,-2.6356;.9478,.6686,-3.3176;.9846,.4887,-1.7975;.8415,-.3083,3.3425;.6876,-.8136,2.515;1.7913,-.3694,3.4857;.5147,2.1552,2.1847;1.3996,2.5314,2.1455;.633,1.3057,2.6661; 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 1551 GEPOL Volume 827.4996 GEPOL Surface-area 685.9171 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00354386 375.91448286 -909.91802672 -1484.45340098 574.53537426 -0.06650959 -1064.67304131 530.66949745 2.00628272 34.999984399008 34.999984399008 69.999968798015 -35.077010803143 -3.123313063321 -38.200323866464 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1442 -530.1370 -530.0871 -530.0794 -530.0701 -530.0413 -529.9819 -30.4798 -30.2987 -30.0285 -30.0201 -29.9407 -29.7395 -29.4505 -16.2351 -15.9806 -15.8681 -15.7756 -15.7580 -15.7228 -15.6302 -13.0765 -12.8271 -12.4310 -12.3206 -12.2080 -12.0256 -11.6035 -10.1239 -10.0581 -10.0181 -9.9963 -9.9612 -9.9023 -9.8100 2.8460 4.0363 4.4899 4.9247 5.3472 5.8787 6.5266 7.8828 8.1911 8.4426 8.7757 9.2203 9.2717 9.7980 22.3573 22.5757 23.1870 23.6171 24.0359 24.2499 24.8285 25.0328 25.3384 25.6636 25.9367 26.3246 26.7588 27.2073 27.4275 27.5587 27.9471 28.3615 29.1241 29.4140 30.8265 30.9439 31.2108 31.5731 31.7408 32.7585 33.1867 33.3047 33.6299 34.1348 34.7065 35.8391 36.3645 39.0779 39.6733 45.6696 47.3472 48.0532 48.1587 48.2200 48.2845 48.4263 48.5439 48.6606 48.6822 48.7044 48.7162 48.7587 49.1199 49.2048 49.2283 49.2683 49.3231 49.4678 49.5584 49.9386 50.8880 52.6986 53.3117 53.7758 54.0779 55.3195 55.4692 67.6632 67.7973 68.0874 68.5649 68.6945 69.3780 71.2258 73.3856 73.9313 73.9872 74.1424 74.3266 74.7717 75.4588 686.0794 688.7164 692.4184 693.0373 693.6196 695.1274 696.5564 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.942029 0.463301 0.455192 0.452657 -0.912753 0.457994 -0.910503 0.456329 0.453513 0.460048 -0.911857 0.453436 -0.907539 0.460430 0.464622 -0.911537 0.456820 0.458918 -0.912469 0.458766 0.456664 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9420 0.5367 0.5448 0.5473 8.9128 0.5420 8.9105 0.5437 0.5465 0.5400 8.9119 0.5466 8.9075 0.5396 0.5354 8.9115 0.5432 0.5411 8.9125 0.5412 0.5433 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9420 0.4633 0.4552 0.4527 -0.9128 0.4580 -0.9105 0.4563 0.4535 0.4600 -0.9119 0.4534 -0.9075 0.4604 0.4646 -0.9115 0.4568 0.4589 -0.9125 0.4588 0.4567 1.6352 0.8152 0.8166 0.7863 1.6226 0.7747 1.6341 0.8200 0.8203 0.7737 1.6265 0.8214 1.6358 0.7725 0.8043 1.6294 0.8174 0.7737 1.6301 0.7737 0.8188 1.6352 0.8152 0.8166 0.7863 1.6226 0.7747 1.6341 0.8200 0.8203 0.7737 1.6265 0.8214 1.6358 0.7725 0.8043 1.6294 0.8174 0.7737 1.6301 0.7737 0.8188 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6462 0.6669 0.1509 0.1163 0.1638 0.1461 0.7702 0.7764 0.6720 0.6639 0.7717 0.1497 0.1485 0.6736 0.1480 0.7743 0.6852 0.6673 0.7751 0.1566 0.7750 0.6616 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007116235 -533.955221323568 0.56514 0.05805 0.62319 0.79382 0.01036 0.80418 -0.39336 0.00488 -0.38848 1.08903 2.76810 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1903,.9761,-.2541;.2746,1.4771,.5887;-.7646,.8787,-.441;-.6955,-2.2158,-1.5851;-2.3871,.3238,-1.1113;-2.5673,.9734,-1.8152;.515,-1.5207,.9271;.4305,-.6731,.4383;-1.9734,-.4349,-1.5757;-.3814,-1.8828,.9176;-.9617,-1.7153,-2.3633;-.1907,-1.1383,-2.5476;1.1505,.0545,-2.6735;.8425,.6811,-3.3373;.9504,.4852,-1.8197;.8059,-.2901,3.3969;.7287,-.8099,2.5639;1.7451,-.3319,3.6191;.5133,2.1486,2.182;1.4039,2.5051,2.1395;.6124,1.309,2.6854; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 373.8286525335 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 3.459e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1903,.9761,-.2541;.2746,1.4771,.5887;-.7646,.8787,-.441;-.6955,-2.2158,-1.5851;-2.3871,.3238,-1.1113;-2.5673,.9734,-1.8152;.515,-1.5207,.9271;.4305,-.6731,.4383;-1.9734,-.4349,-1.5757;-.3814,-1.8828,.9176;-.9617,-1.7153,-2.3633;-.1907,-1.1383,-2.5476;1.1505,.0545,-2.6735;.8425,.6811,-3.3373;.9504,.4852,-1.8197;.8059,-.2901,3.3969;.7287,-.8099,2.5639;1.7451,-.3319,3.6191;.5133,2.1486,2.182;1.4039,2.5051,2.1395;.6124,1.309,2.6854; 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 1556 GEPOL Volume 827.9387 GEPOL Surface-area 687.2360 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00275997 373.82865253 -907.83141250 -1480.28328281 572.45187030 -0.06845016 -1064.62282527 530.62006530 2.00637498 34.999977753226 34.999977753226 69.999955506452 -35.070189592919 -3.122175838699 -38.192365431619 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1539 -530.1483 -530.1234 -530.0738 -530.0696 -530.0674 -529.9937 -30.4537 -30.2794 -30.0098 -29.9718 -29.9322 -29.7101 -29.4497 -16.2248 -15.9562 -15.8280 -15.7617 -15.7352 -15.7017 -15.5983 -13.0550 -12.8104 -12.4263 -12.3151 -12.1960 -12.0048 -11.6220 -10.1162 -10.0602 -10.0147 -9.9962 -9.9669 -9.8977 -9.8115 2.7952 3.9963 4.3973 4.9181 5.2912 5.8878 6.4997 7.8531 8.1777 8.3776 8.7057 9.1757 9.1995 9.7973 22.4268 22.6372 23.1881 23.6890 23.9745 24.2111 24.8318 25.0439 25.2958 25.6957 25.9253 26.3670 26.8066 27.1735 27.3575 27.4996 27.8722 28.4027 29.1522 29.2911 30.7331 30.7783 31.1718 31.5470 31.6304 32.6758 32.9713 33.1832 33.5684 34.2001 34.6806 35.6360 36.3114 39.0709 39.7290 45.6785 47.2919 48.0816 48.1658 48.2282 48.2746 48.4382 48.5562 48.6640 48.7025 48.7107 48.7310 48.7761 49.1250 49.1931 49.2360 49.2888 49.3227 49.4397 49.5777 49.9822 50.8495 52.6541 53.2925 53.7845 54.0642 55.2923 55.4992 67.5087 67.7718 68.0398 68.0948 68.6434 69.3171 71.0117 73.2839 73.7033 73.7414 73.9991 74.2328 74.6845 75.4030 686.0850 688.5991 692.2986 692.8717 693.5626 695.1235 696.4225 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.940901 0.463820 0.453520 0.453667 -0.912357 0.457246 -0.911078 0.455880 0.452587 0.460274 -0.912490 0.453281 -0.907236 0.460579 0.464638 -0.910686 0.456562 0.459526 -0.912421 0.458780 0.456807 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9409 0.5362 0.5465 0.5463 8.9124 0.5428 8.9111 0.5441 0.5474 0.5397 8.9125 0.5467 8.9072 0.5394 0.5354 8.9107 0.5434 0.5405 8.9124 0.5412 0.5432 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9409 0.4638 0.4535 0.4537 -0.9124 0.4572 -0.9111 0.4559 0.4526 0.4603 -0.9125 0.4533 -0.9072 0.4606 0.4646 -0.9107 0.4566 0.4595 -0.9124 0.4588 0.4568 1.6354 0.8146 0.8180 0.7842 1.6214 0.7756 1.6307 0.8195 0.8212 0.7734 1.6254 0.8217 1.6364 0.7724 0.8044 1.6306 0.8168 0.7733 1.6306 0.7735 0.8187 1.6354 0.8146 0.8180 0.7842 1.6214 0.7756 1.6307 0.8195 0.8212 0.7734 1.6254 0.8217 1.6364 0.7724 0.8044 1.6306 0.8168 0.7733 1.6306 0.7735 0.8187 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6454 0.6716 0.1476 0.1164 0.1642 0.1429 0.7712 0.7771 0.6739 0.6675 0.7720 0.1468 0.1474 0.6730 0.1486 0.7740 0.6850 0.6695 0.7745 0.1567 0.7749 0.6616 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007051675 -533.954932492345 0.63482 0.07107 0.70589 0.72337 0.00854 0.73191 -0.31352 0.02270 -0.29082 1.05762 2.68824 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1858,.9859,-.2548;.2711,1.487,.588;-.7695,.8863,-.4421;-.6753,-2.217,-1.5814;-2.3752,.2995,-1.0782;-2.612,.9325,-1.7673;.4593,-1.5131,.911;.402,-.6591,.4311;-1.96,-.4461,-1.5612;-.4483,-1.8361,.9161;-.9441,-1.7103,-2.3546;-.1716,-1.1352,-2.5384;1.1805,.0487,-2.6547;.8945,.6751,-3.3269;.9686,.4865,-1.8084;.8235,-.2997,3.3677;.706,-.8116,2.538;1.7676,-.3521,3.5482;.5144,2.1525,2.1835;1.4023,2.5184,2.1434;.6219,1.3078,2.6757; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 375.0632200403 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 3.468e-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 0.005 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1858,.9859,-.2548;.2711,1.487,.588;-.7695,.8863,-.4421;-.6753,-2.217,-1.5814;-2.3752,.2995,-1.0782;-2.612,.9325,-1.7673;.4593,-1.5131,.911;.402,-.6591,.4311;-1.96,-.4461,-1.5612;-.4483,-1.8361,.9161;-.9441,-1.7103,-2.3546;-.1716,-1.1352,-2.5384;1.1805,.0487,-2.6547;.8945,.6751,-3.3269;.9686,.4865,-1.8084;.8235,-.2997,3.3677;.706,-.8116,2.538;1.7676,-.3521,3.5482;.5144,2.1525,2.1835;1.4023,2.5184,2.1434;.6219,1.3078,2.6757; 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 1550 GEPOL Volume 827.2944 GEPOL Surface-area 686.2182 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00329638 375.06322004 -909.06651642 -1482.74962028 573.68310386 -0.06732165 -1064.67223965 530.66894327 2.00628330 34.999972168499 34.999972168499 69.999944336998 -35.076494145302 -3.123019605550 -38.199513750852 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1506 -530.1439 -530.1115 -530.0769 -530.0681 -530.0649 -529.9820 -30.4748 -30.2992 -30.0267 -30.0124 -29.9440 -29.7380 -29.4543 -16.2334 -15.9786 -15.8571 -15.7751 -15.7587 -15.7274 -15.6220 -13.0704 -12.8252 -12.4302 -12.3202 -12.2118 -12.0213 -11.6123 -10.1227 -10.0624 -10.0197 -10.0007 -9.9659 -9.9035 -9.8118 2.8280 4.0248 4.4548 4.9322 5.3305 5.8931 6.5284 7.8857 8.1916 8.4185 8.7524 9.2055 9.2537 9.8026 22.3911 22.6046 23.1878 23.6553 24.0095 24.2298 24.8323 25.0366 25.3265 25.6807 25.9372 26.3460 26.7838 27.1976 27.3876 27.5360 27.9095 28.3907 29.1417 29.3584 30.7875 30.8752 31.2059 31.5713 31.6959 32.7410 33.0973 33.2538 33.6175 34.1710 34.7010 35.7448 36.3442 39.0787 39.6953 45.6816 47.3254 48.0639 48.1569 48.2176 48.2769 48.4227 48.5430 48.6628 48.6857 48.6982 48.7170 48.7592 49.1199 49.1998 49.2217 49.2747 49.3163 49.4495 49.5624 49.9605 50.8702 52.6886 53.3048 53.7761 54.0734 55.3152 55.4657 67.6257 67.8033 68.0966 68.3828 68.7108 69.3751 71.1695 73.3680 73.8742 73.9185 74.1130 74.2843 74.7454 75.4474 686.0909 688.6714 692.3634 692.9723 693.5998 695.1334 696.5051 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.941704 0.463502 0.454664 0.453173 -0.912922 0.457776 -0.911291 0.456205 0.453282 0.460241 -0.912141 0.453450 -0.907378 0.460528 0.464621 -0.911457 0.456814 0.459380 -0.912391 0.458804 0.456846 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9417 0.5365 0.5453 0.5468 8.9129 0.5422 8.9113 0.5438 0.5467 0.5398 8.9121 0.5466 8.9074 0.5395 0.5354 8.9115 0.5432 0.5406 8.9124 0.5412 0.5432 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9417 0.4635 0.4547 0.4532 -0.9129 0.4578 -0.9113 0.4562 0.4533 0.4602 -0.9121 0.4534 -0.9074 0.4605 0.4646 -0.9115 0.4568 0.4594 -0.9124 0.4588 0.4568 1.6352 0.8150 0.8170 0.7853 1.6218 0.7749 1.6318 0.8198 0.8206 0.7734 1.6261 0.8214 1.6361 0.7724 0.8044 1.6296 0.8171 0.7733 1.6305 0.7736 0.8186 1.6352 0.8150 0.8170 0.7853 1.6218 0.7749 1.6318 0.8198 0.8206 0.7734 1.6261 0.8214 1.6361 0.7724 0.8044 1.6296 0.8171 0.7733 1.6305 0.7736 0.8186 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6458 0.6686 0.1498 0.1163 0.1640 0.1448 0.7706 0.7766 0.6725 0.6652 0.7718 0.1483 0.1483 0.6732 0.1483 0.7742 0.6852 0.6685 0.7747 0.1564 0.7749 0.6617 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007088975 -533.955196608850 0.59009 0.06376 0.65385 0.75698 0.01091 0.76789 -0.35384 0.01155 -0.34229 1.06505 2.70715 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1848,.9854,-.2536;.2701,1.488,.5884;-.7705,.8854,-.4417;-.6721,-2.2147,-1.5755;-2.3714,.2965,-1.0757;-2.6122,.9297,-1.7612;.4547,-1.5116,.907;.3977,-.6559,.43;-1.9584,-.4471,-1.5633;-.4532,-1.8325,.9157;-.9419,-1.7108,-2.3503;-.1698,-1.1357,-2.5363;1.1825,.0489,-2.6535;.8954,.6749,-3.3254;.9707,.4865,-1.8074;.8231,-.3017,3.3623;.7033,-.8119,2.5324;1.7673,-.3553,3.5413;.515,2.1536,2.1836;1.4032,2.5202,2.1441;.623,1.3078,2.6735; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 375.3319488884 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 3.472e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1848,.9854,-.2536;.2701,1.488,.5884;-.7705,.8854,-.4417;-.6721,-2.2147,-1.5755;-2.3714,.2965,-1.0757;-2.6122,.9297,-1.7612;.4547,-1.5116,.907;.3977,-.6559,.43;-1.9584,-.4471,-1.5633;-.4532,-1.8325,.9157;-.9419,-1.7108,-2.3503;-.1698,-1.1357,-2.5363;1.1825,.0489,-2.6535;.8954,.6749,-3.3254;.9707,.4865,-1.8074;.8231,-.3017,3.3623;.7033,-.8119,2.5324;1.7673,-.3553,3.5413;.515,2.1536,2.1836;1.4032,2.5202,2.1441;.623,1.3078,2.6735; 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 1549 GEPOL Volume 827.0539 GEPOL Surface-area 685.8902 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00341276 375.33194889 -909.33536164 -1483.27648399 573.94112235 -0.06719167 -1064.66873446 530.66532171 2.00629039 34.999972576840 34.999972576840 69.999945153681 -35.076574583181 -3.123162134085 -38.199736717266 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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8.1980 8.4263 8.7661 9.2111 9.2744 9.8027 22.3845 22.5999 23.1893 23.6518 24.0120 24.2333 24.8276 25.0394 25.3351 25.6748 25.9363 26.3457 26.7871 27.2047 27.3940 27.5401 27.9127 28.3963 29.1434 29.3690 30.7997 30.8909 31.2170 31.5862 31.7144 32.7631 33.1244 33.2710 33.6341 34.1662 34.7093 35.7754 36.3511 39.0749 39.6875 45.6891 47.3373 48.0655 48.1574 48.2202 48.2799 48.4264 48.5428 48.6618 48.6864 48.6992 48.7190 48.7578 49.1232 49.2028 49.2199 49.2752 49.3198 49.4490 49.5657 49.9606 50.8730 52.6944 53.3086 53.7697 54.0772 55.3072 55.4595 67.6495 67.7887 68.0941 68.4544 68.7455 69.3807 71.2085 73.3808 73.9003 73.9431 74.1361 74.3101 74.7566 75.4587 686.1024 688.6931 692.3833 693.0076 693.6166 695.1476 696.5345 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.942006 0.463499 0.454902 0.453072 -0.912434 0.457576 -0.911182 0.456240 0.453251 0.460052 -0.912027 0.453459 -0.907234 0.460518 0.464550 -0.911216 0.456624 0.459158 -0.912450 0.458848 0.456801 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9420 0.5365 0.5451 0.5469 8.9124 0.5424 8.9112 0.5438 0.5467 0.5399 8.9120 0.5465 8.9072 0.5395 0.5355 8.9112 0.5434 0.5408 8.9124 0.5412 0.5432 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9420 0.4635 0.4549 0.4531 -0.9124 0.4576 -0.9112 0.4562 0.4533 0.4601 -0.9120 0.4535 -0.9072 0.4605 0.4645 -0.9112 0.4566 0.4592 -0.9124 0.4588 0.4568 1.6351 0.8150 0.8169 0.7856 1.6226 0.7750 1.6321 0.8199 0.8206 0.7735 1.6264 0.8214 1.6363 0.7724 0.8045 1.6298 0.8174 0.7735 1.6304 0.7736 0.8187 1.6351 0.8150 0.8169 0.7856 1.6226 0.7750 1.6321 0.8199 0.8206 0.7735 1.6264 0.8214 1.6363 0.7724 0.8045 1.6298 0.8174 0.7735 1.6304 0.7736 0.8187 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6458 0.6677 0.1506 0.1161 0.1640 0.1455 0.7703 0.7768 0.6723 0.6644 0.7719 0.1487 0.1486 0.6733 0.1482 0.7742 0.6855 0.6683 0.7749 0.1565 0.7749 0.6616 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007098409 -533.955222293039 0.58304 0.06201 0.64506 0.76491 0.01154 0.77646 -0.35389 0.00908 -0.34481 1.06671 2.71137 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1833,.9811,-.2506;.2686,1.4869,.5897;-.7721,.8838,-.4419;-.6703,-2.211,-1.5656;-2.3665,.2995,-1.077;-2.6041,.9297,-1.7638;.4567,-1.5113,.9035;.3979,-.6537,.4295;-1.9558,-.4472,-1.5625;-.4501,-1.8336,.9132;-.941,-1.712,-2.3433;-.1699,-1.1367,-2.5322;1.1799,.0505,-2.655;.888,.6762,-3.3249;.97,.4871,-1.8082;.8195,-.3034,3.3574;.7008,-.8125,2.5273;1.7627,-.3575,3.5387;.516,2.1546,2.1834;1.4049,2.5208,2.1443;.6229,1.3084,2.6727; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 375.6431830965 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 3.480e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1833,.9811,-.2506;.2686,1.4869,.5897;-.7721,.8838,-.4419;-.6703,-2.211,-1.5656;-2.3665,.2995,-1.077;-2.6041,.9297,-1.7638;.4567,-1.5113,.9035;.3979,-.6537,.4295;-1.9558,-.4472,-1.5625;-.4501,-1.8336,.9132;-.941,-1.712,-2.3433;-.1699,-1.1367,-2.5322;1.1799,.0505,-2.655;.888,.6762,-3.3249;.97,.4871,-1.8082;.8195,-.3034,3.3574;.7008,-.8125,2.5273;1.7627,-.3575,3.5387;.516,2.1546,2.1834;1.4049,2.5208,2.1443;.6229,1.3084,2.6727; 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 1549 GEPOL Volume 826.5641 GEPOL Surface-area 685.3050 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00355464 375.64318310 -909.64673773 -1483.89353090 574.24679316 -0.06717523 -1064.67809981 530.67454517 2.00627317 34.999971539077 34.999971539077 69.999943078155 -35.077695462259 -3.123400924710 -38.201096386969 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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8.2052 8.4330 8.7837 9.2140 9.3011 9.8036 22.3787 22.5941 23.1889 23.6501 24.0089 24.2337 24.8133 25.0437 25.3439 25.6668 25.9316 26.3450 26.7862 27.2092 27.3946 27.5378 27.9077 28.4102 29.1486 29.3740 30.8057 30.9064 31.2351 31.6147 31.7323 32.7826 33.1352 33.2882 33.6579 34.1769 34.7207 35.7973 36.3617 39.0712 39.6757 45.6999 47.3526 48.0635 48.1546 48.2171 48.2832 48.4241 48.5391 48.6593 48.6832 48.6967 48.7173 48.7548 49.1263 49.2064 49.2127 49.2746 49.3173 49.4418 49.5685 49.9586 50.8709 52.7056 53.3051 53.7584 54.0785 55.2942 55.4446 67.6731 67.7805 68.0964 68.4971 68.7895 69.3904 71.2751 73.3953 73.9172 73.9646 74.1641 74.3590 74.7783 75.4692 686.1105 688.7060 692.3832 693.0401 693.6325 695.1660 696.5735 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.942313 0.463453 0.455270 0.453037 -0.912434 0.457707 -0.911741 0.456546 0.453416 0.459991 -0.911900 0.453482 -0.907056 0.460563 0.464448 -0.911547 0.456699 0.459117 -0.912424 0.458853 0.456832 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9423 0.5365 0.5447 0.5470 8.9124 0.5423 8.9117 0.5435 0.5466 0.5400 8.9119 0.5465 8.9071 0.5394 0.5356 8.9115 0.5433 0.5409 8.9124 0.5411 0.5432 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9423 0.4635 0.4553 0.4530 -0.9124 0.4577 -0.9117 0.4565 0.4534 0.4600 -0.9119 0.4535 -0.9071 0.4606 0.4644 -0.9115 0.4567 0.4591 -0.9124 0.4589 0.4568 1.6351 0.8150 0.8166 0.7859 1.6231 0.7748 1.6317 0.8198 0.8205 0.7736 1.6268 0.8214 1.6365 0.7724 0.8045 1.6293 0.8175 0.7735 1.6304 0.7736 0.8186 1.6351 0.8150 0.8166 0.7859 1.6231 0.7748 1.6317 0.8198 0.8205 0.7736 1.6268 0.8214 1.6365 0.7724 0.8045 1.6293 0.8175 0.7735 1.6304 0.7736 0.8186 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6458 0.6664 0.1519 0.1158 0.1640 0.1465 0.7700 0.7766 0.6717 0.6629 0.7718 0.1492 0.1492 0.6733 0.1481 0.7742 0.6858 0.6678 0.7750 0.1564 0.7749 0.6616 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007110534 -533.955241359246 0.58101 0.05941 0.64043 0.76795 0.01312 0.78108 -0.35056 0.00354 -0.34702 1.06801 2.71467 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1833,.9811,-.2506;.2686,1.4869,.5897;-.7721,.8838,-.4419;-.6703,-2.211,-1.5656;-2.3665,.2995,-1.077;-2.6041,.9297,-1.7638;.4567,-1.5113,.9035;.3979,-.6537,.4295;-1.9558,-.4472,-1.5625;-.4501,-1.8336,.9132;-.941,-1.712,-2.3433;-.1699,-1.1367,-2.5322;1.1799,.0505,-2.655;.888,.6762,-3.3249;.97,.4871,-1.8082;.8195,-.3034,3.3574;.7008,-.8125,2.5273;1.7627,-.3575,3.5387;.516,2.1546,2.1834;1.4049,2.5208,2.1443;.6229,1.3084,2.6727; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 375.6431830965 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 3.480e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1833,.9811,-.2506;.2686,1.4869,.5897;-.7721,.8838,-.4419;-.6703,-2.211,-1.5656;-2.3665,.2995,-1.077;-2.6041,.9297,-1.7638;.4567,-1.5113,.9035;.3979,-.6537,.4295;-1.9558,-.4472,-1.5625;-.4501,-1.8336,.9132;-.941,-1.712,-2.3433;-.1699,-1.1367,-2.5322;1.1799,.0505,-2.655;.888,.6762,-3.3249;.97,.4871,-1.8082;.8195,-.3034,3.3574;.7008,-.8125,2.5273;1.7627,-.3575,3.5387;.516,2.1546,2.1834;1.4049,2.5208,2.1443;.6229,1.3084,2.6727; 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 1549 GEPOL Volume 826.5641 GEPOL Surface-area 685.3050 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00352777 375.64318310 -909.64671087 -1483.89208495 574.24537408 -0.06717559 -1064.67641079 530.67288302 2.00627627 34.999971538906 34.999971538906 69.999943077811 -35.077648051678 -3.123399434458 -38.201047486136 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1424 -530.1253 -530.0830 -530.0812 -530.0731 -530.0359 -529.9810 -30.4801 -30.3032 -30.0284 -30.0188 -29.9431 -29.7410 -29.4482 -16.2360 -15.9824 -15.8616 -15.7789 -15.7600 -15.7318 -15.6272 -13.0736 -12.8230 -12.4244 -12.3217 -12.2191 -12.0197 -11.6130 -10.1249 -10.0525 -10.0181 -9.9959 -9.9632 -9.9008 -9.8068 2.8402 4.0313 4.4592 4.9581 5.3372 5.9154 6.5430 7.9114 8.2056 8.4333 8.7838 9.2146 9.3014 9.8035 22.3788 22.5944 23.1892 23.6505 24.0095 24.2342 24.8135 25.0440 25.3445 25.6672 25.9324 26.3453 26.7870 27.2099 27.3948 27.5382 27.9084 28.4112 29.1488 29.3743 30.8063 30.9071 31.2354 31.6156 31.7328 32.7830 33.1363 33.2887 33.6586 34.1778 34.7211 35.7975 36.3619 39.0717 39.6760 45.7006 47.3529 48.0644 48.1551 48.2182 48.2832 48.4253 48.5397 48.6593 48.6841 48.6974 48.7179 48.7552 49.1270 49.2066 49.2135 49.2753 49.3180 49.4418 49.5693 49.9592 50.8714 52.7059 53.3055 53.7585 54.0794 55.2944 55.4454 67.6737 67.7810 68.0969 68.4986 68.7900 69.3910 71.2749 73.3958 73.9183 73.9657 74.1645 74.3594 74.7787 75.4691 686.1122 688.7080 692.3871 693.0404 693.6339 695.1682 696.5737 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.942353 0.463458 0.455290 0.453030 -0.912374 0.457708 -0.911760 0.456556 0.453392 0.459992 -0.911899 0.453486 -0.907024 0.460549 0.464440 -0.911508 0.456687 0.459091 -0.912441 0.458849 0.456831 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9424 0.5365 0.5447 0.5470 8.9124 0.5423 8.9118 0.5434 0.5466 0.5400 8.9119 0.5465 8.9070 0.5395 0.5356 8.9115 0.5433 0.5409 8.9124 0.5412 0.5432 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9424 0.4635 0.4553 0.4530 -0.9124 0.4577 -0.9118 0.4566 0.4534 0.4600 -0.9119 0.4535 -0.9070 0.4605 0.4644 -0.9115 0.4567 0.4591 -0.9124 0.4588 0.4568 1.6351 0.8150 0.8166 0.7859 1.6232 0.7748 1.6317 0.8198 0.8205 0.7736 1.6268 0.8214 1.6365 0.7724 0.8045 1.6294 0.8175 0.7736 1.6304 0.7736 0.8186 1.6351 0.8150 0.8166 0.7859 1.6232 0.7748 1.6317 0.8198 0.8205 0.7736 1.6268 0.8214 1.6365 0.7724 0.8045 1.6294 0.8175 0.7736 1.6304 0.7736 0.8186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6458 0.6663 0.1520 0.1158 0.1640 0.1466 0.7700 0.7766 0.6717 0.6628 0.7718 0.1493 0.1492 0.6733 0.1481 0.7742 0.6858 0.6678 0.7750 0.1564 0.7749 0.6616 0 1 0 2 0 7 0 14 1 18 2 4 3 10 4 5 4 8 6 7 6 9 6 16 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007110534 -533.955214491366 0.58101 0.05921 0.64023 0.76795 0.01312 0.78107 -0.35056 0.00331 -0.34724 1.06796 2.71454