Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7059,-.0059,-.0388;-1.0416,-.0865,-1.272;-2.99,.5275,-.2321;-1.8575,-1.3155,.4783;-.9046,.8262,.8438;-1.3888,1.1139,1.6245;3.1949,1.0432,-.3397;.5536,2.5588,-1.316;.8014,-2.8464,-.5245;1.9379,-1.4228,-.6699;1.3569,-.8553,-1.1917;1.5889,-.1753,1.7829;2.1694,.5364,1.4538;1.8463,-1.0623,.2383;.696,.135,1.5475;.6317,2.7963,-.386;.0543,2.1535,.0712;3.0726,1.7422,.3134;2.2309,2.1695,.0448;.1064,-3.5184,-.4029;-.6463,-3.0028,-.1001; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 650.1049411035 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 2.163e-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 0.011 sec Total time needed 0.019 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7059,-.0059,-.0388;-1.0416,-.0865,-1.272;-2.99,.5275,-.2321;-1.8575,-1.3155,.4783;-.9046,.8262,.8438;-1.3888,1.1139,1.6245;3.1949,1.0432,-.3397;.5536,2.5588,-1.316;.8014,-2.8464,-.5245;1.9379,-1.4228,-.6699;1.3569,-.8553,-1.1917;1.5889,-.1753,1.7829;2.1694,.5364,1.4538;1.8463,-1.0623,.2383;.696,.135,1.5475;.6317,2.7963,-.386;.0543,2.1535,.0712;3.0726,1.7422,.3134;2.2309,2.1695,.0448;.1064,-3.5184,-.4029;-.6463,-3.0028,-.1001; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1523 GEPOL Volume 1050.4760 GEPOL Surface-area 783.9642 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26979997 650.10494110 -1431.37474107 -2392.86360646 961.48886539 -0.12344321 -1557.81761795 776.54781798 2.00608074 46.000053989296 46.000053989296 92.000107978593 -49.193668284079 -4.179024190654 -53.372692474733 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2170 -681.2145 -681.1272 -530.0995 -530.0528 -529.9808 -529.9141 -529.8273 -529.4042 -191.5846 -35.1515 -33.8731 -33.8056 -30.2850 -30.0984 -29.7879 -29.7453 -29.4468 -29.3504 -16.9478 -15.9341 -15.7548 -15.6652 -15.5830 -15.5239 -15.2801 -14.7773 -14.6435 -13.1229 -12.5708 -12.5259 -12.4127 -12.3829 -12.2368 -12.0757 -11.8855 -11.6081 -11.5174 -11.1038 -10.6876 -9.9975 -9.9042 -9.8134 -9.7595 -9.7018 -9.5188 2.9272 4.5231 4.6102 5.1953 5.8392 6.3208 7.2829 7.9504 7.9958 8.1284 8.4858 9.0063 9.1936 9.6108 10.9367 12.8357 13.3546 14.0288 15.3778 22.7246 23.2674 23.7931 23.9572 24.1435 24.6158 25.8123 25.9637 26.2988 26.4896 26.7070 26.9403 27.3016 27.5879 27.9489 28.6711 28.9200 29.0955 29.2764 30.3165 30.6777 31.0467 31.5137 31.6520 31.6986 32.4119 32.5521 32.9721 33.2404 33.4643 33.8351 34.0555 34.7646 34.8059 35.4402 35.7837 35.9799 36.2153 36.8931 37.7480 37.8885 39.4238 39.9435 40.2374 40.6171 42.6691 45.3353 46.4841 46.6639 47.4287 47.9450 48.2275 48.3266 48.4785 48.5410 48.7382 48.7965 48.8633 49.0465 49.0922 49.3888 49.4250 49.5342 49.7520 49.8507 49.9232 50.2420 50.5273 50.8789 52.0827 52.2403 53.1440 53.7183 54.5654 55.0177 56.1609 57.4849 63.1102 66.0230 66.8717 67.5660 67.7180 68.1423 68.7738 69.2427 69.5571 71.6527 73.3396 74.0550 74.2785 74.3472 74.7362 75.3457 84.5688 87.3563 89.0240 89.3351 270.8389 688.3630 690.1698 693.3293 693.5941 695.3006 695.9322 890.4405 891.0564 898.8844 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683327 -0.419429 -0.415984 -0.422792 -0.762794 0.475219 0.446219 0.458787 0.437531 -0.912547 0.452884 -0.939856 0.442585 0.449811 0.459293 -0.912568 0.474118 -0.919742 0.454098 -0.965112 0.436953 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3167 9.4194 9.4160 9.4228 8.7628 0.5248 0.5538 0.5412 0.5625 8.9125 0.5471 8.9399 0.5574 0.5502 0.5407 8.9126 0.5259 8.9197 0.5459 8.9651 0.5630 5.0000 9.0000 9.0000 9.0000 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 0.6833 -0.4194 -0.4160 -0.4228 -0.7628 0.4752 0.4462 0.4588 0.4375 -0.9125 0.4529 -0.9399 0.4426 0.4498 0.4593 -0.9126 0.4741 -0.9197 0.4541 -0.9651 0.4370 3.6900 0.9717 0.9791 0.9773 1.8916 0.7544 0.7935 0.7750 0.8362 1.6281 0.7892 1.6010 0.8291 0.8278 0.8087 1.6325 0.7966 1.6102 0.8210 1.5019 0.8163 3.6900 0.9717 0.9791 0.9773 1.8916 0.7544 0.7935 0.7750 0.8362 1.6281 0.7892 1.6010 0.8291 0.8278 0.8087 1.6325 0.7966 1.6102 0.8210 1.5019 0.8163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9106 0.9465 0.8900 0.8733 0.7453 0.1090 0.1192 0.7741 0.7734 0.1353 0.7057 0.7651 0.6677 0.6976 0.1577 0.6954 0.1320 0.6706 0.1492 0.6715 0.7647 0 1 0 2 0 3 0 4 4 5 4 14 4 16 6 17 7 15 8 9 8 19 9 10 9 13 11 12 11 13 11 14 12 17 15 16 15 18 17 18 19 20 -0.007959181 -781.206998011593 17.68434 -17.55316 0.13118 3.06415 -0.63214 2.43200 2.20780 -2.47221 -0.26441 2.44985 6.22702 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7064,-.0082,-.0388;-1.0423,-.0912,-1.2718;-2.9899,.5264,-.2326;-1.8596,-1.3169,.4803;-.9044,.8244,.8426;-1.3883,1.1128,1.6233;3.2061,1.0551,-.3452;.5563,2.5609,-1.3144;.7977,-2.8464,-.5248;1.9386,-1.4225,-.6728;1.3581,-.8571,-1.1932;1.5901,-.1755,1.7805;2.1689,.5423,1.4622;1.844,-1.0658,.2361;.6968,.1352,1.5472;.6318,2.7965,-.3843;.0535,2.1523,.0697;3.0703,1.7395,.3186;2.2325,2.17,.0426;.1025,-3.5182,-.4022;-.6494,-3.0021,-.098; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 650.1212045937 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 2.162e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7064,-.0082,-.0388;-1.0423,-.0912,-1.2718;-2.9899,.5264,-.2326;-1.8596,-1.3169,.4803;-.9044,.8244,.8426;-1.3883,1.1128,1.6233;3.2061,1.0551,-.3452;.5563,2.5609,-1.3144;.7977,-2.8464,-.5248;1.9386,-1.4225,-.6728;1.3581,-.8571,-1.1932;1.5901,-.1755,1.7805;2.1689,.5423,1.4622;1.844,-1.0658,.2361;.6968,.1352,1.5472;.6318,2.7965,-.3843;.0535,2.1523,.0697;3.0703,1.7395,.3186;2.2325,2.17,.0426;.1025,-3.5182,-.4022;-.6494,-3.0021,-.098; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1523 GEPOL Volume 1050.2960 GEPOL Surface-area 783.8037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26979077 650.12120459 -1431.39099536 -2392.92737043 961.53637507 -0.12331868 -1557.82867355 776.55888278 2.00606639 46.000053610089 46.000053610089 92.000107220178 -49.195112326502 -4.179133199469 -53.374245525972 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2164 -681.2135 -681.1275 -530.0958 -530.0381 -529.9820 -529.9183 -529.8179 -529.4111 -191.5839 -35.1519 -33.8736 -33.8056 -30.2882 -30.1031 -29.7955 -29.7460 -29.4471 -29.3543 -16.9477 -15.9350 -15.7537 -15.6718 -15.5909 -15.5284 -15.2802 -14.7769 -14.6437 -13.1238 -12.5706 -12.5290 -12.4100 -12.3801 -12.2366 -12.0774 -11.8867 -11.6086 -11.5174 -11.1037 -10.6875 -10.0035 -9.9102 -9.8112 -9.7600 -9.6866 -9.5217 2.9375 4.5279 4.6089 5.2046 5.8448 6.3193 7.2822 7.9578 7.9972 8.1291 8.4856 9.0063 9.1959 9.6035 10.9364 12.8375 13.3549 14.0307 15.3794 22.7107 23.2876 23.8008 23.9585 24.1597 24.6057 25.8013 25.9575 26.2967 26.4868 26.7071 26.9478 27.2987 27.5967 27.9467 28.6961 28.9267 29.1062 29.2914 30.3220 30.6854 31.0433 31.5153 31.6506 31.6940 32.4180 32.5479 32.9727 33.2415 33.4686 33.8212 34.0515 34.7646 34.7854 35.4411 35.7733 35.9689 36.1924 36.8854 37.7465 37.8848 39.3991 39.9415 40.2306 40.5713 42.6761 45.3398 46.4847 46.6652 47.4318 47.9382 48.2265 48.3225 48.4790 48.5356 48.7391 48.7923 48.8582 49.0506 49.1013 49.3901 49.4235 49.5151 49.7387 49.8472 49.9216 50.2407 50.5341 50.8833 52.0850 52.2463 53.1453 53.7147 54.5499 55.0135 56.1593 57.4858 63.1136 66.0271 66.8814 67.5846 67.7560 68.1385 68.7327 69.2463 69.6583 71.6563 73.3281 74.1271 74.2283 74.3331 74.6969 75.3748 84.5725 87.3584 89.0260 89.3374 270.8435 688.3714 690.1614 693.3153 693.5812 695.2944 695.9205 890.4419 891.0581 898.8860 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683192 -0.419292 -0.415935 -0.422870 -0.762717 0.475213 0.446490 0.458760 0.437396 -0.912998 0.452724 -0.940282 0.443162 0.449852 0.459137 -0.912577 0.474090 -0.919677 0.454203 -0.964958 0.437086 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3168 9.4193 9.4159 9.4229 8.7627 0.5248 0.5535 0.5412 0.5626 8.9130 0.5473 8.9403 0.5568 0.5501 0.5409 8.9126 0.5259 8.9197 0.5458 8.9650 0.5629 5.0000 9.0000 9.0000 9.0000 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 0.6832 -0.4193 -0.4159 -0.4229 -0.7627 0.4752 0.4465 0.4588 0.4374 -0.9130 0.4527 -0.9403 0.4432 0.4499 0.4591 -0.9126 0.4741 -0.9197 0.4542 -0.9650 0.4371 3.6902 0.9719 0.9792 0.9773 1.8917 0.7544 0.7929 0.7749 0.8363 1.6272 0.7894 1.6007 0.8285 0.8278 0.8088 1.6324 0.7967 1.6104 0.8208 1.5021 0.8162 3.6902 0.9719 0.9792 0.9773 1.8917 0.7544 0.7929 0.7749 0.8363 1.6272 0.7894 1.6007 0.8285 0.8278 0.8088 1.6324 0.7967 1.6104 0.8208 1.5021 0.8162 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9109 0.9465 0.8897 0.8735 0.7453 0.1090 0.1192 0.7745 0.7735 0.1350 0.7060 0.7653 0.6679 0.6974 0.1575 0.6955 0.1318 0.6707 0.1492 0.6715 0.7644 0 1 0 2 0 3 0 4 4 5 4 14 4 16 6 17 7 15 8 9 8 19 9 10 9 13 11 12 11 13 11 14 12 17 15 16 15 18 17 18 19 20 -0.007954678 -781.207027522571 17.69851 -17.55263 0.14589 3.09376 -0.64197 2.45180 2.20186 -2.47206 -0.27021 2.47095 6.28066 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7069,-.0115,-.0395;-1.0425,-.0965,-1.2718;-2.99,.5233,-.2342;-1.8609,-1.3195,.4815;-.9047,.822,.8409;-1.3886,1.1104,1.6216;3.2109,1.0639,-.3442;.5585,2.5611,-1.3129;.7914,-2.8474,-.5246;1.9366,-1.4244,-.6722;1.36,-.8588,-1.1946;1.5912,-.1723,1.7827;2.1716,.5393,1.4537;1.8473,-1.0624,.2349;.6984,.1362,1.545;.6319,2.7966,-.383;.0543,2.1513,.0702;3.0748,1.7463,.3198;2.2332,2.1725,.049;.0956,-3.5182,-.4006;-.6555,-3.0005,-.0968; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.9848917756 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 2.162e-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 0.015 sec Total time needed 0.023 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7069,-.0115,-.0395;-1.0425,-.0965,-1.2718;-2.99,.5233,-.2342;-1.8609,-1.3195,.4815;-.9047,.822,.8409;-1.3886,1.1104,1.6216;3.2109,1.0639,-.3442;.5585,2.5611,-1.3129;.7914,-2.8474,-.5246;1.9366,-1.4244,-.6722;1.36,-.8588,-1.1946;1.5912,-.1723,1.7827;2.1716,.5393,1.4537;1.8473,-1.0624,.2349;.6984,.1362,1.545;.6319,2.7966,-.383;.0543,2.1513,.0702;3.0748,1.7463,.3198;2.2332,2.1725,.049;.0956,-3.5182,-.4006;-.6555,-3.0005,-.0968; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1524 GEPOL Volume 1050.2159 GEPOL Surface-area 783.8097 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26975673 649.98489178 -1431.25464850 -2392.63848992 961.38384142 -0.12358415 -1557.83201259 776.56225587 2.00606197 46.000048722793 46.000048722793 92.000097445587 -49.195656338050 -4.179112294619 -53.374768632668 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2185 -681.2141 -681.1276 -530.0956 -530.0363 -529.9817 -529.9164 -529.8184 -529.4107 -191.5837 -35.1534 -33.8750 -33.8067 -30.2911 -30.1072 -29.8018 -29.7479 -29.4498 -29.3569 -16.9482 -15.9368 -15.7640 -15.6809 -15.5946 -15.5330 -15.2796 -14.7780 -14.6442 -13.1248 -12.5722 -12.5260 -12.4119 -12.3808 -12.2357 -12.0776 -11.8854 -11.6093 -11.5172 -11.1043 -10.6885 -10.0007 -9.9067 -9.8166 -9.7600 -9.7000 -9.5217 2.9370 4.5313 4.6113 5.2055 5.8509 6.3241 7.2831 7.9575 7.9991 8.1289 8.4882 9.0107 9.1878 9.6058 10.9338 12.8395 13.3536 14.0326 15.3796 22.7198 23.3022 23.8096 23.9640 24.1529 24.6159 25.8199 25.9703 26.2960 26.4874 26.7094 26.9516 27.2991 27.5966 27.9456 28.6824 28.9334 29.0963 29.2816 30.3304 30.6865 31.0347 31.5169 31.6512 31.6923 32.4212 32.5505 32.9727 33.2327 33.4566 33.8105 34.0474 34.7617 34.7752 35.4411 35.7775 35.9666 36.1903 36.8846 37.7470 37.8900 39.3950 39.9404 40.2293 40.6249 42.6867 45.3378 46.4876 46.6694 47.4326 47.9406 48.2251 48.3195 48.4784 48.5333 48.7380 48.7938 48.8516 49.0413 49.0937 49.3899 49.4237 49.5274 49.7370 49.8548 49.9168 50.2395 50.5324 50.8891 52.0994 52.2381 53.1576 53.7236 54.5687 55.0273 56.1723 57.4917 63.1166 66.0304 66.8898 67.6203 67.7591 68.1419 68.7760 69.2616 69.6385 71.6599 73.3290 74.0956 74.2661 74.3593 74.6953 75.3745 84.5779 87.3574 89.0283 89.3403 270.8486 688.3705 690.1796 693.3187 693.5839 695.2858 695.9221 890.4403 891.0600 898.8852 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683020 -0.419111 -0.415871 -0.422965 -0.762543 0.475188 0.446784 0.458775 0.437352 -0.912845 0.452857 -0.940372 0.442883 0.449499 0.459006 -0.912543 0.474039 -0.919465 0.454170 -0.965081 0.437221 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3170 9.4191 9.4159 9.4230 8.7625 0.5248 0.5532 0.5412 0.5626 8.9128 0.5471 8.9404 0.5571 0.5505 0.5410 8.9125 0.5260 8.9195 0.5458 8.9651 0.5628 5.0000 9.0000 9.0000 9.0000 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 0.6830 -0.4191 -0.4159 -0.4230 -0.7625 0.4752 0.4468 0.4588 0.4374 -0.9128 0.4529 -0.9404 0.4429 0.4495 0.4590 -0.9125 0.4740 -0.9195 0.4542 -0.9651 0.4372 3.6904 0.9721 0.9792 0.9773 1.8919 0.7544 0.7924 0.7749 0.8362 1.6270 0.7892 1.6002 0.8289 0.8282 0.8090 1.6324 0.7967 1.6107 0.8209 1.5021 0.8163 3.6904 0.9721 0.9792 0.9773 1.8919 0.7544 0.7924 0.7749 0.8362 1.6270 0.7892 1.6002 0.8289 0.8282 0.8090 1.6324 0.7967 1.6107 0.8209 1.5021 0.8163 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9113 0.9466 0.8890 0.8738 0.7453 0.1089 0.1191 0.7746 0.7735 0.1346 0.7064 0.7653 0.6687 0.6973 0.1572 0.6957 0.1321 0.6708 0.1491 0.6715 0.7639 0 1 0 2 0 3 0 4 4 5 4 14 4 16 6 17 7 15 8 9 8 19 9 10 9 13 11 12 11 13 11 14 12 17 15 16 15 18 17 18 19 20 -0.007951134 -781.207044237241 17.70882 -17.55251 0.15632 3.11987 -0.66836 2.45151 2.19657 -2.48176 -0.28519 2.47299 6.28583 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7069,-.0115,-.0395;-1.0425,-.0965,-1.2718;-2.99,.5233,-.2342;-1.8609,-1.3195,.4815;-.9047,.822,.8409;-1.3886,1.1104,1.6216;3.2109,1.0639,-.3442;.5585,2.5611,-1.3129;.7914,-2.8474,-.5246;1.9366,-1.4244,-.6722;1.36,-.8588,-1.1946;1.5912,-.1723,1.7827;2.1716,.5393,1.4537;1.8473,-1.0624,.2349;.6984,.1362,1.545;.6319,2.7966,-.383;.0543,2.1513,.0702;3.0748,1.7463,.3198;2.2332,2.1725,.049;.0956,-3.5182,-.4006;-.6555,-3.0005,-.0968; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.9848917756 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 2.162e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7069,-.0115,-.0395;-1.0425,-.0965,-1.2718;-2.99,.5233,-.2342;-1.8609,-1.3195,.4815;-.9047,.822,.8409;-1.3886,1.1104,1.6216;3.2109,1.0639,-.3442;.5585,2.5611,-1.3129;.7914,-2.8474,-.5246;1.9366,-1.4244,-.6722;1.36,-.8588,-1.1946;1.5912,-.1723,1.7827;2.1716,.5393,1.4537;1.8473,-1.0624,.2349;.6984,.1362,1.545;.6319,2.7966,-.383;.0543,2.1513,.0702;3.0748,1.7463,.3198;2.2332,2.1725,.049;.0956,-3.5182,-.4006;-.6555,-3.0005,-.0968; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1524 GEPOL Volume 1050.2159 GEPOL Surface-area 783.8097 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26974984 649.98489178 -1431.25464161 -2392.63799677 961.38335515 -0.12358635 -1557.83140281 776.56165297 2.00606275 46.000048725627 46.000048725627 92.000097451255 -49.195642049751 -4.179112189096 -53.374754238847 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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