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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1419,1.2606,-1.2371;1.1266,1.2655,-.2431;1.9911,1.6348,-1.4954;-2.0387,.9124,-1.3291;-.3579,2.1145,-1.6331;.9561,1.1944,1.4127;.084,.7564,1.5003;.4855,-2.3551,.7781;.4041,-2.0409,-.1555;1.5909,.4874,1.6488;.4027,-3.3131,.7463;-2.3201,.0063,-1.0653;-3.2454,-.0693,-1.317;-1.2841,2.4245,-1.7389;-1.4409,2.9726,-.9593;.1563,-1.3156,-1.688;.6399,-.4709,-1.607;-.7715,-1.0398,-1.6033;-1.3987,-.3157,1.5535;-.8749,-1.1237,1.4275;-1.7989,-.1637,.6757;2.553,-1.0243,1.9758;1.8836,-1.5993,1.5496;2.4103,-1.152,2.9186; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.8084127589 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 3.210e-02 Time for diagonalization 0.008 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 0.016 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1419,1.2606,-1.2371;1.1266,1.2655,-.2431;1.9911,1.6348,-1.4954;-2.0387,.9124,-1.3291;-.3579,2.1145,-1.6331;.9561,1.1944,1.4127;.084,.7564,1.5003;.4855,-2.3551,.7781;.4041,-2.0409,-.1555;1.5909,.4874,1.6488;.4027,-3.3131,.7463;-2.3201,.0063,-1.0653;-3.2454,-.0693,-1.317;-1.2841,2.4245,-1.7389;-1.4409,2.9726,-.9593;.1563,-1.3156,-1.688;.6399,-.4709,-1.607;-.7715,-1.0398,-1.6033;-1.3987,-.3157,1.5535;-.8749,-1.1237,1.4275;-1.7989,-.1637,.6757;2.553,-1.0243,1.9758;1.8836,-1.5993,1.5496;2.4103,-1.152,2.9186; 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 1742 GEPOL Volume 929.3656 GEPOL Surface-area 738.1943 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -610.30259290 496.80841276 -1107.11100566 -1831.29929967 724.18829401 -0.06134895 -1216.75155982 606.44896692 2.00635441 40.000049338389 40.000049338389 80.000098676778 -40.085652345392 -3.574925856054 -43.660578201445 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2649 -530.2404 -530.2268 -530.1537 -530.0157 -529.9928 -529.8361 -529.8193 -30.5393 -30.3043 -30.1950 -30.0297 -29.9235 -29.7866 -29.5727 -29.4211 -16.2161 -16.1521 -16.0726 -15.8194 -15.8157 -15.6697 -15.6138 -15.5354 -13.4042 -12.9724 -12.7115 -12.4606 -12.2204 -11.9626 -11.8427 -11.3336 -10.1627 -10.1395 -10.1167 -10.0359 -9.9120 -9.8951 -9.8387 -9.7294 2.8557 3.9794 4.5023 4.9591 5.1666 5.9138 6.3877 7.1299 8.0023 8.3007 8.5688 8.8058 9.2828 9.4856 9.6353 9.9064 22.1712 22.5015 23.0423 23.3982 23.4648 23.7779 24.3853 24.5491 25.2763 25.3843 25.6865 26.1800 26.3594 26.7510 26.9393 27.4570 27.6044 28.1937 28.4061 28.9259 29.4064 29.8488 30.0950 30.5059 31.1356 31.2409 31.5648 32.2092 32.5608 32.6645 33.1466 33.4480 33.7697 34.4297 34.8623 36.2259 37.6548 38.0011 38.8874 39.5239 47.1461 47.5548 47.8581 48.1522 48.1925 48.3285 48.4257 48.4601 48.5009 48.5717 48.6629 48.7387 48.7683 48.8582 48.9051 48.9511 49.0029 49.0749 49.2646 49.3274 49.5823 50.5640 50.7396 50.8590 51.7283 53.3034 53.5829 53.8983 53.9654 54.6074 55.2269 55.9155 67.7830 68.2025 68.4245 68.8694 69.6424 69.7708 69.8489 70.6569 73.6095 73.7591 74.1980 74.5284 74.6695 75.0250 75.3181 75.7007 687.0915 688.4791 691.1585 693.2298 694.4623 695.0521 695.4423 696.5859 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.903400 0.468998 0.468359 0.464038 0.463806 -0.944233 0.445620 -0.902302 0.467184 0.447730 0.467291 -0.901321 0.467409 -0.909491 0.460126 -0.930228 0.455945 0.451942 -0.938049 0.445665 0.451217 -0.914119 0.460886 0.456930 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9034 0.5310 0.5316 0.5360 0.5362 8.9442 0.5544 8.9023 0.5328 0.5523 0.5327 8.9013 0.5326 8.9095 0.5399 8.9302 0.5441 0.5481 8.9380 0.5543 0.5488 8.9141 0.5391 0.5431 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9034 0.4690 0.4684 0.4640 0.4638 -0.9442 0.4456 -0.9023 0.4672 0.4477 0.4673 -0.9013 0.4674 -0.9095 0.4601 -0.9302 0.4559 0.4519 -0.9380 0.4457 0.4512 -0.9141 0.4609 0.4569 1.6827 0.8071 0.7661 0.8096 0.8079 1.5986 0.8293 1.6768 0.8075 0.8265 0.7669 1.6741 0.7669 1.6359 0.7728 1.6171 0.8141 0.8137 1.5989 0.8203 0.8210 1.6245 0.8115 0.7755 1.6827 0.8071 0.7661 0.8096 0.8079 1.5986 0.8293 1.6768 0.8075 0.8265 0.7669 1.6741 0.7669 1.6359 0.7728 1.6171 0.8141 0.8137 1.5989 0.8203 0.8210 1.6245 0.8115 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6149 0.7634 0.1393 0.1247 0.1872 0.6437 0.1639 0.6686 0.6808 0.6810 0.1497 0.6330 0.7647 0.1046 0.1367 0.1708 0.1466 0.7645 0.1027 0.1282 0.7737 0.6910 0.7111 0.7147 0.6922 0.6728 0.7771 0 1 0 2 0 4 0 16 1 5 3 11 3 13 4 13 5 6 5 9 6 18 7 8 7 10 7 19 7 22 8 15 9 21 11 12 11 17 11 20 13 14 15 16 15 17 18 19 18 20 21 22 21 23 -0.009166329 -610.240690342801 -0.47869 -0.02457 -0.50327 -0.48213 -0.01505 -0.49717 0.11849 -0.23134 -0.11285 0.71637 1.82088 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1433,1.2607,-1.237;1.1239,1.2711,-.2431;1.9923,1.6343,-1.4935;-2.0359,.9092,-1.3418;-.3583,2.1121,-1.6245;.9569,1.193,1.4125;.0845,.7559,1.5018;.4855,-2.3558,.7772;.3999,-2.04,-.1554;1.5914,.4854,1.6473;.4022,-3.3135,.7438;-2.3204,.0092,-1.0604;-3.2442,-.0706,-1.3167;-1.2816,2.4237,-1.7393;-1.4433,2.9736,-.9656;.156,-1.3143,-1.6879;.6392,-.4696,-1.6057;-.772,-1.0393,-1.6012;-1.3974,-.3144,1.5546;-.872,-1.1214,1.4293;-1.803,-.1682,.6785;2.5541,-1.0251,1.9744;1.8812,-1.5974,1.5498;2.413,-1.1524,2.9175; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.9020950279 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 3.203e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.027 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1433,1.2607,-1.237;1.1239,1.2711,-.2431;1.9923,1.6343,-1.4935;-2.0359,.9092,-1.3418;-.3583,2.1121,-1.6245;.9569,1.193,1.4125;.0845,.7559,1.5018;.4855,-2.3558,.7772;.3999,-2.04,-.1554;1.5914,.4854,1.6473;.4022,-3.3135,.7438;-2.3204,.0092,-1.0604;-3.2442,-.0706,-1.3167;-1.2816,2.4237,-1.7393;-1.4433,2.9736,-.9656;.156,-1.3143,-1.6879;.6392,-.4696,-1.6057;-.772,-1.0393,-1.6012;-1.3974,-.3144,1.5546;-.872,-1.1214,1.4293;-1.803,-.1682,.6785;2.5541,-1.0251,1.9744;1.8812,-1.5974,1.5498;2.413,-1.1524,2.9175; 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 1742 GEPOL Volume 929.1335 GEPOL Surface-area 737.8926 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -610.30259854 496.90209503 -1107.20469356 -1831.48026921 724.27557564 -0.06129062 -1216.76361379 606.46101525 2.00633443 40.000054302491 40.000054302491 80.000108604982 -40.087315144920 -3.575085959343 -43.662401104263 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2647 -530.2401 -530.2265 -530.1421 -530.0157 -529.9944 -529.8346 -529.8190 -30.5463 -30.3115 -30.1981 -30.0317 -29.9354 -29.7889 -29.5780 -29.4213 -16.2289 -16.1561 -16.0756 -15.8303 -15.8180 -15.6739 -15.6176 -15.5323 -13.4065 -12.9768 -12.7161 -12.4620 -12.2211 -11.9580 -11.8451 -11.3356 -10.1658 -10.1431 -10.1218 -10.0344 -9.9148 -9.8952 -9.8394 -9.7275 2.8601 3.9834 4.5056 4.9663 5.1793 5.9181 6.3871 7.1345 8.0100 8.3177 8.5726 8.8198 9.2847 9.4927 9.6438 9.9147 22.1799 22.4988 23.0441 23.3966 23.4577 23.7845 24.3895 24.5499 25.2751 25.3934 25.6936 26.1869 26.3673 26.7462 26.9445 27.4555 27.6124 28.2031 28.4032 28.9189 29.3936 29.8533 30.0981 30.5173 31.1407 31.2679 31.5726 32.2239 32.5745 32.6929 33.1399 33.4589 33.7787 34.4399 34.8542 36.2322 37.6592 37.9908 38.8740 39.5196 47.1438 47.5483 47.8579 48.1491 48.1899 48.3257 48.4217 48.4622 48.4981 48.5695 48.6622 48.7317 48.7627 48.8579 48.9005 48.9500 48.9986 49.0790 49.2570 49.3145 49.5791 50.5939 50.7484 50.8592 51.7331 53.3003 53.5919 53.8983 53.9507 54.6198 55.2344 55.9203 67.8095 68.2930 68.4565 68.8983 69.6550 69.7963 69.8749 70.6833 73.6912 73.7657 74.2236 74.5466 74.6663 75.0657 75.3617 75.6931 687.1088 688.4923 691.1751 693.2474 694.4793 695.0647 695.4486 696.5946 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.903510 0.469207 0.468413 0.464173 0.463986 -0.944393 0.445712 -0.902428 0.467155 0.447646 0.467319 -0.901276 0.467369 -0.909827 0.460079 -0.930141 0.456001 0.451873 -0.938102 0.445669 0.451361 -0.914133 0.460928 0.456920 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9035 0.5308 0.5316 0.5358 0.5360 8.9444 0.5543 8.9024 0.5328 0.5524 0.5327 8.9013 0.5326 8.9098 0.5399 8.9301 0.5440 0.5481 8.9381 0.5543 0.5486 8.9141 0.5391 0.5431 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9035 0.4692 0.4684 0.4642 0.4640 -0.9444 0.4457 -0.9024 0.4672 0.4476 0.4673 -0.9013 0.4674 -0.9098 0.4601 -0.9301 0.4560 0.4519 -0.9381 0.4457 0.4514 -0.9141 0.4609 0.4569 1.6827 0.8068 0.7661 0.8094 0.8078 1.5984 0.8292 1.6764 0.8076 0.8266 0.7669 1.6743 0.7670 1.6353 0.7728 1.6172 0.8140 0.8137 1.5989 0.8202 0.8209 1.6245 0.8115 0.7755 1.6827 0.8068 0.7661 0.8094 0.8078 1.5984 0.8292 1.6764 0.8076 0.8266 0.7669 1.6743 0.7670 1.6353 0.7728 1.6172 0.8140 0.8137 1.5989 0.8202 0.8209 1.6245 0.8115 0.7755 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6146 0.7634 0.1397 0.1247 0.1872 0.6437 0.1636 0.6682 0.6806 0.6809 0.1499 0.6328 0.7646 0.1044 0.1367 0.1710 0.1468 0.7646 0.1026 0.1284 0.7738 0.6909 0.7112 0.7147 0.6920 0.6727 0.7772 0 1 0 2 0 4 0 16 1 5 3 11 3 13 4 13 5 6 5 9 6 18 7 8 7 10 7 19 7 22 8 15 9 21 11 12 11 17 11 20 13 14 15 16 15 17 18 19 18 20 21 22 21 23 -0.009168165 -610.240681573679 -0.49418 -0.02467 -0.51885 -0.48682 -0.01473 -0.50155 0.10997 -0.23156 -0.12159 0.73181 1.86011 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.143,1.2633,-1.2358;1.1269,1.2656,-.242;1.9924,1.6354,-1.4919;-2.0389,.9135,-1.3278;-.3583,2.1099,-1.627;.9555,1.1928,1.4129;.0833,.755,1.5017;.4845,-2.3556,.7773;.4017,-2.0382,-.155;1.5905,.4858,1.6484;.4011,-3.3133,.7419;-2.3189,.0075,-1.0626;-3.2431,-.0716,-1.3172;-1.2814,2.4203,-1.7421;-1.4425,2.9743,-.9727;.1566,-1.313,-1.6869;.6385,-.4676,-1.6054;-.7719,-1.0393,-1.6018;-1.3989,-.3151,1.5551;-.8728,-1.1216,1.4296;-1.801,-.1667,.6778;2.5538,-1.0245,1.973;1.8811,-1.5974,1.5488;2.4141,-1.1531,2.9162; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.9905032054 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 3.196e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.143,1.2633,-1.2358;1.1269,1.2656,-.242;1.9924,1.6354,-1.4919;-2.0389,.9135,-1.3278;-.3583,2.1099,-1.627;.9555,1.1928,1.4129;.0833,.755,1.5017;.4845,-2.3556,.7773;.4017,-2.0382,-.155;1.5905,.4858,1.6484;.4011,-3.3133,.7419;-2.3189,.0075,-1.0626;-3.2431,-.0716,-1.3172;-1.2814,2.4203,-1.7421;-1.4425,2.9743,-.9727;.1566,-1.313,-1.6869;.6385,-.4676,-1.6054;-.7719,-1.0393,-1.6018;-1.3989,-.3151,1.5551;-.8728,-1.1216,1.4296;-1.801,-.1667,.6778;2.5538,-1.0245,1.973;1.8811,-1.5974,1.5488;2.4141,-1.1531,2.9162; 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 1743 GEPOL Volume 929.0175 GEPOL Surface-area 737.7983 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30261603 496.99050321 -1107.29311923 -1831.65063820 724.35751897 -0.06133897 -1216.76800029 606.46538426 2.00632721 40.000050132332 40.000050132332 80.000100264664 -40.087991515387 -3.575186807915 -43.663178323302 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2612 -530.2391 -530.2252 -530.1319 -530.0169 -529.9930 -529.8348 -529.8205 -30.5487 -30.3134 -30.1998 -30.0319 -29.9384 -29.7898 -29.5785 -29.4218 -16.2321 -16.1576 -16.0774 -15.8413 -15.8160 -15.6743 -15.6161 -15.5335 -13.4075 -12.9762 -12.7130 -12.4637 -12.2194 -11.9632 -11.8444 -11.3353 -10.1639 -10.1416 -10.1160 -10.0398 -9.9128 -9.8952 -9.8398 -9.7302 2.8628 3.9868 4.5088 4.9701 5.1864 5.9170 6.3907 7.1361 8.0163 8.3299 8.5775 8.8195 9.2937 9.4941 9.6454 9.9212 22.1828 22.4948 23.0370 23.3989 23.4630 23.7848 24.3931 24.5527 25.2777 25.3966 25.6909 26.1893 26.3642 26.7565 26.9493 27.4585 27.6115 28.2022 28.4021 28.9231 29.4047 29.8541 30.1059 30.5085 31.1404 31.2770 31.5828 32.2295 32.5680 32.7003 33.1468 33.4606 33.7798 34.4406 34.8634 36.2383 37.6701 38.0012 38.8891 39.5231 47.1630 47.5554 47.8560 48.1498 48.1896 48.3251 48.4199 48.4602 48.4973 48.5716 48.6587 48.7350 48.7644 48.8573 48.9021 48.9507 49.0017 49.0776 49.2603 49.3229 49.5811 50.5791 50.7333 50.8618 51.7296 53.3024 53.5884 53.8967 53.9595 54.6181 55.2312 55.9246 67.8229 68.3439 68.4644 68.8963 69.6646 69.7919 69.8899 70.6804 73.7008 73.7623 74.2362 74.5551 74.7152 75.0588 75.3479 75.7298 687.1156 688.4966 691.1841 693.2589 694.4795 695.0861 695.4643 696.5992 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.903532 0.469164 0.468418 0.464253 0.463994 -0.944358 0.445650 -0.902453 0.467169 0.447741 0.467300 -0.901397 0.467372 -0.909857 0.460133 -0.930243 0.455958 0.451978 -0.938015 0.445675 0.451317 -0.914131 0.460909 0.456953 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9035 0.5308 0.5316 0.5357 0.5360 8.9444 0.5543 8.9025 0.5328 0.5523 0.5327 8.9014 0.5326 8.9099 0.5399 8.9302 0.5440 0.5480 8.9380 0.5543 0.5487 8.9141 0.5391 0.5430 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9035 0.4692 0.4684 0.4643 0.4640 -0.9444 0.4457 -0.9025 0.4672 0.4477 0.4673 -0.9014 0.4674 -0.9099 0.4601 -0.9302 0.4560 0.4520 -0.9380 0.4457 0.4513 -0.9141 0.4609 0.4570 1.6826 0.8069 0.7660 0.8093 0.8079 1.5985 0.8293 1.6764 0.8076 0.8265 0.7669 1.6741 0.7670 1.6354 0.7727 1.6171 0.8141 0.8137 1.5991 0.8202 0.8209 1.6245 0.8115 0.7755 1.6826 0.8069 0.7660 0.8093 0.8079 1.5985 0.8293 1.6764 0.8076 0.8265 0.7669 1.6741 0.7670 1.6354 0.7727 1.6171 0.8141 0.8137 1.5991 0.8202 0.8209 1.6245 0.8115 0.7755 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6145 0.7634 0.1399 0.1246 0.1874 0.6434 0.1639 0.6681 0.6806 0.6808 0.1499 0.6328 0.7647 0.1045 0.1367 0.1710 0.1468 0.7646 0.1029 0.1283 0.7737 0.6910 0.7109 0.7147 0.6921 0.6727 0.7771 0 1 0 2 0 4 0 16 1 5 3 11 3 13 4 13 5 6 5 9 6 18 7 8 7 10 7 19 7 22 8 15 9 21 11 12 11 17 11 20 13 14 15 16 15 17 18 19 18 20 21 22 21 23 -0.009171663 -610.240680474610 -0.48889 -0.02404 -0.51294 -0.48330 -0.01390 -0.49720 0.11799 -0.23067 -0.11268 0.72319 1.83821 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1435,1.2629,-1.2344;1.1254,1.2694,-.2405;1.9928,1.6358,-1.4904;-2.0373,.9105,-1.335;-.3572,2.1094,-1.6286;.9557,1.1926,1.4141;.0833,.7549,1.5021;.4845,-2.3555,.7768;.4013,-2.038,-.1555;1.5906,.485,1.648;.4007,-3.3131,.7413;-2.3202,.0085,-1.0589;-3.2434,-.0724,-1.3166;-1.2808,2.4192,-1.7436;-1.4432,2.9735,-.9738;.1556,-1.3121,-1.6867;.639,-.4675,-1.6046;-.7724,-1.037,-1.6005;-1.3982,-.3153,1.5566;-.8737,-1.1226,1.4297;-1.8011,-.1652,.68;2.5541,-1.025,1.9721;1.8818,-1.5982,1.5478;2.4144,-1.1535,2.9152; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.0030686921 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 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.037 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1435,1.2629,-1.2344;1.1254,1.2694,-.2405;1.9928,1.6358,-1.4904;-2.0373,.9105,-1.335;-.3572,2.1094,-1.6286;.9557,1.1926,1.4141;.0833,.7549,1.5021;.4845,-2.3555,.7768;.4013,-2.038,-.1555;1.5906,.485,1.648;.4007,-3.3131,.7413;-2.3202,.0085,-1.0589;-3.2434,-.0724,-1.3166;-1.2808,2.4192,-1.7436;-1.4432,2.9735,-.9738;.1556,-1.3121,-1.6867;.639,-.4675,-1.6046;-.7724,-1.037,-1.6005;-1.3982,-.3153,1.5566;-.8737,-1.1226,1.4297;-1.8011,-.1652,.68;2.5541,-1.025,1.9721;1.8818,-1.5982,1.5478;2.4144,-1.1535,2.9152; 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 1738 GEPOL Volume 929.0036 GEPOL Surface-area 737.7354 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30257274 497.00306869 -1107.30564143 -1831.68013118 724.37448975 -0.06129465 -1216.76403918 606.46146644 2.00633364 40.000051642989 40.000051642989 80.000103285978 -40.087736524465 -3.575183704920 -43.662920229386 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2577 -530.2378 -530.2225 -530.1240 -530.0169 -529.9929 -529.8346 -529.8193 -30.5456 -30.3100 -30.1972 -30.0313 -29.9328 -29.7884 -29.5756 -29.4205 -16.2284 -16.1559 -16.0759 -15.8358 -15.8159 -15.6730 -15.6157 -15.5351 -13.4061 -12.9758 -12.7150 -12.4589 -12.2209 -11.9575 -11.8432 -11.3330 -10.1631 -10.1407 -10.1175 -10.0315 -9.9129 -9.8954 -9.8376 -9.7290 2.8632 3.9866 4.5084 4.9701 5.1849 5.9186 6.3900 7.1370 8.0152 8.3276 8.5764 8.8211 9.2926 9.4980 9.6466 9.9223 22.1789 22.4974 23.0427 23.3968 23.4618 23.7846 24.3901 24.5516 25.2768 25.3930 25.6918 26.1863 26.3651 26.7533 26.9441 27.4573 27.6104 28.2024 28.4021 28.9196 29.4025 29.8541 30.1030 30.5134 31.1480 31.2770 31.5774 32.2339 32.5711 32.7020 33.1448 33.4653 33.7845 34.4414 34.8648 36.2346 37.6610 38.0010 38.8848 39.5281 47.1568 47.5551 47.8606 48.1511 48.1924 48.3276 48.4236 48.4632 48.4984 48.5720 48.6620 48.7359 48.7649 48.8576 48.9028 48.9515 49.0016 49.0776 49.2602 49.3215 49.5809 50.5846 50.7428 50.8609 51.7295 53.2979 53.5911 53.9016 53.9562 54.6219 55.2273 55.9204 67.8193 68.3150 68.4582 68.8986 69.6626 69.8015 69.8844 70.6841 73.7050 73.7717 74.2353 74.5581 74.6995 75.0644 75.3556 75.7232 687.1172 688.4988 691.1879 693.2558 694.4828 695.0831 695.4645 696.6032 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.903521 0.469142 0.468423 0.464235 0.463997 -0.944429 0.445676 -0.902446 0.467165 0.447729 0.467281 -0.901392 0.467358 -0.909784 0.460172 -0.930226 0.455954 0.451946 -0.938047 0.445668 0.451349 -0.914117 0.460911 0.456957 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9035 0.5309 0.5316 0.5358 0.5360 8.9444 0.5543 8.9024 0.5328 0.5523 0.5327 8.9014 0.5326 8.9098 0.5398 8.9302 0.5440 0.5481 8.9380 0.5543 0.5487 8.9141 0.5391 0.5430 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9035 0.4691 0.4684 0.4642 0.4640 -0.9444 0.4457 -0.9024 0.4672 0.4477 0.4673 -0.9014 0.4674 -0.9098 0.4602 -0.9302 0.4560 0.4519 -0.9380 0.4457 0.4513 -0.9141 0.4609 0.4570 1.6827 0.8069 0.7660 0.8094 0.8079 1.5984 0.8293 1.6765 0.8076 0.8265 0.7670 1.6742 0.7670 1.6356 0.7728 1.6171 0.8141 0.8138 1.5991 0.8202 0.8209 1.6246 0.8115 0.7755 1.6827 0.8069 0.7660 0.8094 0.8079 1.5984 0.8293 1.6765 0.8076 0.8265 0.7670 1.6742 0.7670 1.6356 0.7728 1.6171 0.8141 0.8138 1.5991 0.8202 0.8209 1.6246 0.8115 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6145 0.7634 0.1398 0.1247 0.1874 0.6433 0.1641 0.6681 0.6805 0.6808 0.1500 0.6327 0.7647 0.1045 0.1367 0.1711 0.1468 0.7646 0.1029 0.1284 0.7737 0.6910 0.7109 0.7148 0.6920 0.6727 0.7771 0 1 0 2 0 4 0 16 1 5 3 11 3 13 4 13 5 6 5 9 6 18 7 8 7 10 7 19 7 22 8 15 9 21 11 12 11 17 11 20 13 14 15 16 15 17 18 19 18 20 21 22 21 23 -0.009171708 -610.240621922891 -0.48910 -0.02415 -0.51325 -0.48265 -0.01351 -0.49616 0.10518 -0.23145 -0.12627 0.72494 1.84266 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1445,1.2638,-1.2333;1.1251,1.27,-.2394;1.9942,1.6363,-1.4885;-2.037,.9107,-1.3339;-.3567,2.1075,-1.6266;.9558,1.1917,1.4145;.0833,.7549,1.5043;.484,-2.3554,.7764;.3981,-2.0373,-.1555;1.5905,.4842,1.6494;.4001,-3.3131,.7401;-2.3196,.0079,-1.0593;-3.243,-.0727,-1.316;-1.28,2.417,-1.7466;-1.4451,2.9766,-.981;.156,-1.3105,-1.6863;.6382,-.4653,-1.6039;-.7725,-1.0366,-1.6004;-1.3981,-.3139,1.5566;-.8712,-1.1204,1.4336;-1.8041,-.1712,.6801;2.5549,-1.0259,1.97;1.8807,-1.5979,1.5471;2.4171,-1.1544,2.9134; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.0426245237 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1445,1.2638,-1.2333;1.1251,1.27,-.2394;1.9942,1.6363,-1.4885;-2.037,.9107,-1.3339;-.3567,2.1075,-1.6266;.9558,1.1917,1.4145;.0833,.7549,1.5043;.484,-2.3554,.7764;.3981,-2.0373,-.1555;1.5905,.4842,1.6494;.4001,-3.3131,.7401;-2.3196,.0079,-1.0593;-3.243,-.0727,-1.316;-1.28,2.417,-1.7466;-1.4451,2.9766,-.981;.156,-1.3105,-1.6863;.6382,-.4653,-1.6039;-.7725,-1.0366,-1.6004;-1.3981,-.3139,1.5566;-.8712,-1.1204,1.4336;-1.8041,-.1712,.6801;2.5549,-1.0259,1.97;1.8807,-1.5979,1.5471;2.4171,-1.1544,2.9134; 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 1741 GEPOL Volume 928.9329 GEPOL Surface-area 737.6282 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30265538 497.04262452 -1107.34527991 -1831.76681915 724.42153924 -0.06127373 -1216.76417092 606.46151554 2.00633369 40.000054143334 40.000054143334 80.000108286668 -40.087569628071 -3.575217543339 -43.662787171410 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2639 -530.2382 -530.2255 -530.1328 -530.0142 -529.9922 -529.8339 -529.8199 -30.5465 -30.3101 -30.1980 -30.0310 -29.9330 -29.7880 -29.5753 -29.4199 -16.2320 -16.1558 -16.0775 -15.8363 -15.8163 -15.6747 -15.6185 -15.5307 -13.4076 -12.9775 -12.7137 -12.4581 -12.2185 -11.9595 -11.8429 -11.3326 -10.1640 -10.1415 -10.1174 -10.0342 -9.9132 -9.8942 -9.8399 -9.7273 2.8648 3.9860 4.5078 4.9704 5.1825 5.9175 6.3917 7.1370 8.0157 8.3311 8.5817 8.8244 9.2944 9.4981 9.6518 9.9255 22.1821 22.4905 23.0387 23.3994 23.4618 23.7861 24.3914 24.5500 25.2756 25.3924 25.6881 26.1859 26.3644 26.7501 26.9457 27.4529 27.6151 28.2074 28.3960 28.9171 29.4016 29.8603 30.1097 30.5124 31.1431 31.2805 31.5816 32.2388 32.5728 32.7065 33.1414 33.4569 33.7822 34.4483 34.8612 36.2419 37.6674 37.9873 38.8745 39.5187 47.1573 47.5543 47.8589 48.1517 48.1930 48.3264 48.4238 48.4657 48.4983 48.5719 48.6594 48.7311 48.7657 48.8584 48.9009 48.9516 49.0007 49.0825 49.2591 49.3197 49.5793 50.5947 50.7443 50.8561 51.7334 53.2992 53.5903 53.8959 53.9487 54.6239 55.2352 55.9224 67.8354 68.3330 68.4768 68.8991 69.6698 69.8045 69.8847 70.6901 73.6932 73.7665 74.2369 74.5657 74.7046 75.0914 75.3726 75.7345 687.1176 688.5004 691.1888 693.2665 694.4906 695.0854 695.4721 696.6065 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.903584 0.469228 0.468475 0.464274 0.464125 -0.944445 0.445724 -0.902535 0.467154 0.447711 0.467275 -0.901418 0.467358 -0.909966 0.460203 -0.930292 0.455969 0.451938 -0.937998 0.445673 0.451417 -0.914153 0.460935 0.456932 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9036 0.5308 0.5315 0.5357 0.5359 8.9444 0.5543 8.9025 0.5328 0.5523 0.5327 8.9014 0.5326 8.9100 0.5398 8.9303 0.5440 0.5481 8.9380 0.5543 0.5486 8.9142 0.5391 0.5431 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9036 0.4692 0.4685 0.4643 0.4641 -0.9444 0.4457 -0.9025 0.4672 0.4477 0.4673 -0.9014 0.4674 -0.9100 0.4602 -0.9303 0.4560 0.4519 -0.9380 0.4457 0.4514 -0.9142 0.4609 0.4569 1.6827 0.8068 0.7660 0.8093 0.8078 1.5984 0.8293 1.6763 0.8076 0.8266 0.7670 1.6742 0.7670 1.6354 0.7727 1.6171 0.8141 0.8138 1.5992 0.8202 0.8208 1.6245 0.8115 0.7755 1.6827 0.8068 0.7660 0.8093 0.8078 1.5984 0.8293 1.6763 0.8076 0.8266 0.7670 1.6742 0.7670 1.6354 0.7727 1.6171 0.8141 0.8138 1.5992 0.8202 0.8208 1.6245 0.8115 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6143 0.7633 0.1400 0.1248 0.1875 0.6431 0.1642 0.6678 0.6804 0.6808 0.1501 0.6326 0.7647 0.1044 0.1368 0.1712 0.1469 0.7646 0.1031 0.1284 0.7737 0.6909 0.7108 0.7148 0.6920 0.6726 0.7771 0 1 0 2 0 4 0 16 1 5 3 11 3 13 4 13 5 6 5 9 6 18 7 8 7 10 7 19 7 22 8 15 9 21 11 12 11 17 11 20 13 14 15 16 15 17 18 19 18 20 21 22 21 23 -0.009171701 -610.240679363594 -0.49733 -0.02461 -0.52194 -0.48131 -0.01263 -0.49393 0.11573 -0.23079 -0.11507 0.72776 1.84982 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.144,1.2647,-1.2327;1.1256,1.2689,-.2387;1.9939,1.6366,-1.4879;-2.0373,.9107,-1.3343;-.3571,2.1067,-1.6291;.9553,1.1916,1.4152;.0831,.7539,1.5044;.4837,-2.3553,.7766;.3998,-2.0366,-.1553;1.5906,.4843,1.649;.3997,-3.3129,.7396;-2.3193,.0081,-1.0584;-3.2425,-.0738,-1.3159;-1.2803,2.4168,-1.7475;-1.4442,2.9748,-.9809;.1557,-1.31,-1.6858;.638,-.4648,-1.6036;-.7727,-1.0361,-1.5995;-1.399,-.3152,1.558;-.8731,-1.1217,1.4314;-1.8017,-.1659,.6811;2.555,-1.0257,1.9698;1.8813,-1.598,1.5463;2.4168,-1.1547,2.913; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.0463746537 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 0.008 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 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.144,1.2647,-1.2327;1.1256,1.2689,-.2387;1.9939,1.6366,-1.4879;-2.0373,.9107,-1.3343;-.3571,2.1067,-1.6291;.9553,1.1916,1.4152;.0831,.7539,1.5044;.4837,-2.3553,.7766;.3998,-2.0366,-.1553;1.5906,.4843,1.649;.3997,-3.3129,.7396;-2.3193,.0081,-1.0584;-3.2425,-.0738,-1.3159;-1.2803,2.4168,-1.7475;-1.4442,2.9748,-.9809;.1557,-1.31,-1.6858;.638,-.4648,-1.6036;-.7727,-1.0361,-1.5995;-1.399,-.3152,1.558;-.8731,-1.1217,1.4314;-1.8017,-.1659,.6811;2.555,-1.0257,1.9698;1.8813,-1.598,1.5463;2.4168,-1.1547,2.913; 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 1741 GEPOL Volume 928.9540 GEPOL Surface-area 737.6396 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30266994 497.04637465 -1107.34904460 -1831.76562457 724.41657998 -0.06131702 -1216.76466901 606.46199907 2.00633291 40.000051221517 40.000051221517 80.000102443033 -40.087626384286 -3.575221378988 -43.662847763274 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2595 -530.2381 -530.2231 -530.1361 -530.0188 -529.9921 -529.8339 -529.8205 -30.5472 -30.3114 -30.1976 -30.0314 -29.9353 -29.7889 -29.5755 -29.4207 -16.2318 -16.1564 -16.0773 -15.8403 -15.8161 -15.6737 -15.6164 -15.5344 -13.4078 -12.9768 -12.7147 -12.4611 -12.2198 -11.9583 -11.8436 -11.3330 -10.1635 -10.1411 -10.1168 -10.0362 -9.9125 -9.8956 -9.8389 -9.7295 2.8639 3.9864 4.5083 4.9710 5.1846 5.9170 6.3923 7.1378 8.0163 8.3323 8.5797 8.8229 9.2945 9.4977 9.6493 9.9246 22.1806 22.4920 23.0395 23.3974 23.4621 23.7866 24.3913 24.5500 25.2760 25.3912 25.6888 26.1857 26.3640 26.7533 26.9446 27.4557 27.6093 28.2043 28.3979 28.9164 29.4052 29.8558 30.1083 30.5101 31.1471 31.2842 31.5811 32.2380 32.5717 32.7053 33.1437 33.4652 33.7857 34.4442 34.8619 36.2416 37.6635 38.0017 38.8840 39.5262 47.1602 47.5563 47.8590 48.1514 48.1922 48.3267 48.4224 48.4646 48.4977 48.5717 48.6609 48.7344 48.7644 48.8569 48.9021 48.9515 49.0017 49.0801 49.2590 49.3219 49.5812 50.5864 50.7399 50.8593 51.7269 53.2954 53.5903 53.9006 53.9535 54.6243 55.2286 55.9234 67.8341 68.3314 68.4711 68.9001 69.6650 69.8041 69.8870 70.6826 73.7079 73.7722 74.2415 74.5574 74.7107 75.0727 75.3619 75.7359 687.1176 688.4999 691.1944 693.2614 694.4870 695.0888 695.4721 696.6063 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.903582 0.469256 0.468467 0.464312 0.464119 -0.944429 0.445734 -0.902528 0.467158 0.447719 0.467269 -0.901421 0.467356 -0.910026 0.460237 -0.930336 0.455970 0.451950 -0.938038 0.445697 0.451390 -0.914155 0.460920 0.456960 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9036 0.5307 0.5315 0.5357 0.5359 8.9444 0.5543 8.9025 0.5328 0.5523 0.5327 8.9014 0.5326 8.9100 0.5398 8.9303 0.5440 0.5480 8.9380 0.5543 0.5486 8.9142 0.5391 0.5430 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9036 0.4693 0.4685 0.4643 0.4641 -0.9444 0.4457 -0.9025 0.4672 0.4477 0.4673 -0.9014 0.4674 -0.9100 0.4602 -0.9303 0.4560 0.4520 -0.9380 0.4457 0.4514 -0.9142 0.4609 0.4570 1.6827 0.8068 0.7660 0.8093 0.8078 1.5985 0.8293 1.6763 0.8076 0.8265 0.7670 1.6743 0.7670 1.6353 0.7727 1.6170 0.8141 0.8138 1.5991 0.8202 0.8209 1.6245 0.8115 0.7755 1.6827 0.8068 0.7660 0.8093 0.8078 1.5985 0.8293 1.6763 0.8076 0.8265 0.7670 1.6743 0.7670 1.6353 0.7727 1.6170 0.8141 0.8138 1.5991 0.8202 0.8209 1.6245 0.8115 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6143 0.7633 0.1400 0.1247 0.1875 0.6431 0.1642 0.6677 0.6804 0.6808 0.1500 0.6326 0.7647 0.1044 0.1368 0.1713 0.1469 0.7646 0.1032 0.1283 0.7736 0.6909 0.7106 0.7147 0.6920 0.6726 0.7771 0 1 0 2 0 4 0 16 1 5 3 11 3 13 4 13 5 6 5 9 6 18 7 8 7 10 7 19 7 22 8 15 9 21 11 12 11 17 11 20 13 14 15 16 15 17 18 19 18 20 21 22 21 23 -0.009173269 -610.240691946845 -0.49105 -0.02387 -0.51493 -0.48160 -0.01258 -0.49418 0.10784 -0.23105 -0.12321 0.72425 1.84091 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.144,1.2647,-1.2327;1.1256,1.2689,-.2387;1.9939,1.6366,-1.4879;-2.0373,.9107,-1.3343;-.3571,2.1067,-1.6291;.9553,1.1916,1.4152;.0831,.7539,1.5044;.4837,-2.3553,.7766;.3998,-2.0366,-.1553;1.5906,.4843,1.649;.3997,-3.3129,.7396;-2.3193,.0081,-1.0584;-3.2425,-.0738,-1.3159;-1.2803,2.4168,-1.7475;-1.4442,2.9748,-.9809;.1557,-1.31,-1.6858;.638,-.4648,-1.6036;-.7727,-1.0361,-1.5995;-1.399,-.3152,1.558;-.8731,-1.1217,1.4314;-1.8017,-.1659,.6811;2.555,-1.0257,1.9698;1.8813,-1.598,1.5463;2.4168,-1.1547,2.913; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.0463746537 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.144,1.2647,-1.2327;1.1256,1.2689,-.2387;1.9939,1.6366,-1.4879;-2.0373,.9107,-1.3343;-.3571,2.1067,-1.6291;.9553,1.1916,1.4152;.0831,.7539,1.5044;.4837,-2.3553,.7766;.3998,-2.0366,-.1553;1.5906,.4843,1.649;.3997,-3.3129,.7396;-2.3193,.0081,-1.0584;-3.2425,-.0738,-1.3159;-1.2803,2.4168,-1.7475;-1.4442,2.9748,-.9809;.1557,-1.31,-1.6858;.638,-.4648,-1.6036;-.7727,-1.0361,-1.5995;-1.399,-.3152,1.558;-.8731,-1.1217,1.4314;-1.8017,-.1659,.6811;2.555,-1.0257,1.9698;1.8813,-1.598,1.5463;2.4168,-1.1547,2.913; 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 1741 GEPOL Volume 928.9540 GEPOL Surface-area 737.6396 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30266884 497.04637465 -1107.34904349 -1831.76577491 724.41673142 -0.06131361 -1216.76455583 606.46188700 2.00633310 40.000051205707 40.000051205707 80.000102411414 -40.087636143260 -3.575222493005 -43.662858636265 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2629 -530.2384 -530.2265 -530.1286 -530.0152 -529.9921 -529.8359 -529.8203 -30.5472 -30.3108 -30.1985 -30.0311 -29.9342 -29.7885 -29.5755 -29.4209 -16.2319 -16.1565 -16.0778 -15.8391 -15.8154 -15.6736 -15.6164 -15.5346 -13.4080 -12.9767 -12.7145 -12.4599 -12.2203 -11.9585 -11.8430 -11.3330 -10.1641 -10.1413 -10.1175 -10.0341 -9.9125 -9.8947 -9.8393 -9.7296 2.8640 3.9865 4.5081 4.9712 5.1849 5.9172 6.3921 7.1376 8.0166 8.3327 8.5799 8.8230 9.2945 9.4976 9.6494 9.9244 22.1807 22.4921 23.0398 23.3975 23.4623 23.7868 24.3914 24.5502 25.2762 25.3915 25.6889 26.1859 26.3643 26.7537 26.9448 27.4557 27.6096 28.2042 28.3982 28.9166 29.4048 29.8558 30.1081 30.5101 31.1469 31.2848 31.5810 32.2380 32.5720 32.7064 33.1432 33.4652 33.7858 34.4442 34.8619 36.2417 37.6637 38.0014 38.8839 39.5262 47.1605 47.5565 47.8593 48.1515 48.1925 48.3267 48.4228 48.4643 48.4977 48.5714 48.6606 48.7344 48.7647 48.8575 48.9019 48.9516 49.0019 49.0804 49.2596 49.3227 49.5816 50.5863 50.7401 50.8593 51.7271 53.2952 53.5900 53.9003 53.9535 54.6244 55.2284 55.9237 67.8344 68.3325 68.4716 68.9005 69.6648 69.8038 69.8866 70.6824 73.7083 73.7727 74.2421 74.5573 74.7108 75.0727 75.3620 75.7354 687.1180 688.5004 691.1940 693.2641 694.4864 695.0896 695.4718 696.6052 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.903613 0.469262 0.468478 0.464315 0.464120 -0.944433 0.445716 -0.902534 0.467176 0.447733 0.467265 -0.901451 0.467375 -0.909979 0.460216 -0.930356 0.455970 0.451956 -0.938018 0.445672 0.451402 -0.914134 0.460908 0.456953 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9036 0.5307 0.5315 0.5357 0.5359 8.9444 0.5543 8.9025 0.5328 0.5523 0.5327 8.9015 0.5326 8.9100 0.5398 8.9304 0.5440 0.5480 8.9380 0.5543 0.5486 8.9141 0.5391 0.5430 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9036 0.4693 0.4685 0.4643 0.4641 -0.9444 0.4457 -0.9025 0.4672 0.4477 0.4673 -0.9015 0.4674 -0.9100 0.4602 -0.9304 0.4560 0.4520 -0.9380 0.4457 0.4514 -0.9141 0.4609 0.4570 1.6826 0.8068 0.7660 0.8093 0.8078 1.5985 0.8293 1.6763 0.8076 0.8265 0.7670 1.6742 0.7670 1.6354 0.7727 1.6170 0.8141 0.8138 1.5991 0.8202 0.8208 1.6245 0.8115 0.7755 1.6826 0.8068 0.7660 0.8093 0.8078 1.5985 0.8293 1.6763 0.8076 0.8265 0.7670 1.6742 0.7670 1.6354 0.7727 1.6170 0.8141 0.8138 1.5991 0.8202 0.8208 1.6245 0.8115 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6143 0.7633 0.1400 0.1247 0.1876 0.6430 0.1642 0.6677 0.6804 0.6807 0.1501 0.6325 0.7647 0.1044 0.1368 0.1713 0.1469 0.7645 0.1033 0.1283 0.7737 0.6909 0.7106 0.7148 0.6920 0.6726 0.7771 0 1 0 2 0 4 0 16 1 5 3 11 3 13 4 13 5 6 5 9 6 18 7 8 7 10 7 19 7 22 8 15 9 21 11 12 11 17 11 20 13 14 15 16 15 17 18 19 18 20 21 22 21 23 -0.009173269 -610.240690839697 -0.49105 -0.02408 -0.51513 -0.48160 -0.01248 -0.49407 0.10784 -0.23079 -0.12295 0.72428 1.84098