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 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0316,-.9086,.0712;-.9974,-1.5974,-.5767;.1293,.3994,-.4803;-.2606,-.7996,1.4305;1.3289,-1.5467,-.1397;-1.2294,1.3716,-.175;2.2345,-1.141,-1.0784;5.4845,.613,-1.115;-1.1879,1.4785,2.8943;-3.2936,-.8185,-.2602;2.978,-.828,-1.7892;2.5323,-.3115,-2.4768;-2.0719,1.7918,.1212;-1.9713,1.9562,1.1457;3.6621,-.2018,-1.3272;-2.8117,1.0755,-.0195;-1.7942,2.1652,2.5865;-2.6317,1.968,3.0249;4.6328,.7012,-.6676;4.7909,.3737,.2282;-3.8065,.0001,-.2175;-4.1897,.0983,-1.0977;1.3108,-2.508,-.0619; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.6832296834 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 1.941e-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 0.014 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0316,-.9086,.0712;-.9974,-1.5974,-.5767;.1293,.3994,-.4803;-.2606,-.7996,1.4305;1.3289,-1.5467,-.1397;-1.2294,1.3716,-.175;2.2345,-1.141,-1.0784;5.4845,.613,-1.115;-1.1879,1.4785,2.8943;-3.2936,-.8185,-.2602;2.978,-.828,-1.7892;2.5323,-.3115,-2.4768;-2.0719,1.7918,.1212;-1.9713,1.9562,1.1457;3.6621,-.2018,-1.3272;-2.8117,1.0755,-.0195;-1.7942,2.1652,2.5865;-2.6317,1.968,3.0249;4.6328,.7012,-.6676;4.7909,.3737,.2282;-3.8065,.0001,-.2175;-4.1897,.0983,-1.0977;1.3108,-2.508,-.0619; 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 1644 GEPOL Volume 1059.1647 GEPOL Surface-area 805.8716 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16172286 654.68322968 -1436.84495254 -2375.26213817 938.41718563 -0.14412091 -1559.38477512 777.22305226 2.00635425 46.000004346611 46.000004346611 92.000008693223 -49.261111436330 -4.186967640110 -53.448079076440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -682.0345 -681.6397 -681.5271 -532.0596 -532.0447 -531.2427 -531.2101 -531.1976 -530.6688 -192.1924 -35.7365 -34.5201 -34.2738 -32.4838 -32.4312 -31.1840 -31.0634 -30.9825 -30.4102 -17.9418 -17.7460 -17.6110 -17.5906 -17.2319 -16.7119 -16.7015 -16.6583 -16.0827 -15.2892 -15.2208 -13.9627 -13.8506 -13.2279 -13.0941 -12.9790 -12.8853 -12.6673 -12.4942 -12.1814 -12.1733 -11.6007 -11.3806 -11.0910 -11.0500 -10.9476 -10.4809 3.0184 3.2864 3.8131 4.2273 4.7379 5.5504 5.7311 5.8228 5.9669 7.5161 7.7402 7.9519 8.3843 9.2914 9.5611 9.7643 10.3996 12.6798 12.8417 13.0661 14.8466 20.6189 20.9200 21.8537 22.5372 22.6822 23.0608 23.5003 24.1191 24.3238 24.6225 25.5263 25.7851 25.9425 26.0152 26.2764 26.7941 27.4424 27.9432 28.0753 28.9414 29.4845 29.9128 30.8728 30.9754 31.2491 31.3883 31.6608 31.8022 31.9602 32.3602 32.5413 32.9223 33.1876 33.4676 33.7132 34.0670 34.5938 35.0925 35.3259 36.1125 36.4199 36.7837 37.4129 37.7990 38.7789 40.0627 40.6499 42.2762 44.8611 45.5777 45.7958 46.1511 46.3717 46.4928 46.7518 47.2624 47.3372 47.4110 47.6203 47.6506 47.7035 48.0334 48.1998 48.6659 48.8019 49.0379 49.1959 49.4503 49.5271 49.7303 50.4224 51.1933 51.7223 52.5184 52.6229 53.0164 56.4827 62.1836 64.6449 64.6856 64.7717 65.1918 65.4957 67.4987 68.0630 70.7070 71.3189 71.9274 71.9867 72.4113 73.7084 76.4880 77.2262 78.4150 80.5995 82.4729 87.3717 88.6885 88.8427 270.6950 687.4878 688.0702 691.2901 693.6439 697.1974 697.2914 889.7885 890.3406 898.7089 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712945 -0.402911 -0.424393 -0.398307 -0.774677 0.522608 0.546841 0.491222 0.490168 0.487788 -0.859031 0.516686 -0.876291 0.519724 0.520018 0.518950 -0.852924 0.492437 -0.853684 0.491321 -0.857551 0.491402 0.497659 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2871 9.4029 9.4244 9.3983 8.7747 0.4774 0.4532 0.5088 0.5098 0.5122 8.8590 0.4833 8.8763 0.4803 0.4800 0.4811 8.8529 0.5076 8.8537 0.5087 8.8576 0.5086 0.5023 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7129 -0.4029 -0.4244 -0.3983 -0.7747 0.5226 0.5468 0.4912 0.4902 0.4878 -0.8590 0.5167 -0.8763 0.5197 0.5200 0.5189 -0.8529 0.4924 -0.8537 0.4913 -0.8576 0.4914 0.4977 3.6430 1.0016 0.9810 1.0026 1.8696 0.7505 0.7141 0.7439 0.7483 0.7570 1.7488 0.7227 1.7319 0.7526 0.7526 0.7540 1.7357 0.7429 1.7331 0.7438 1.7296 0.7441 0.7343 3.6430 1.0016 0.9810 1.0026 1.8696 0.7505 0.7141 0.7439 0.7483 0.7570 1.7488 0.7227 1.7319 0.7526 0.7526 0.7540 1.7357 0.7429 1.7331 0.7438 1.7296 0.7441 0.7343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9411 0.8056 0.9647 0.8588 0.1287 0.2479 0.7233 0.6177 0.4579 0.7442 0.7402 0.7304 0.7198 0.5226 0.5196 0.5231 0.2333 0.2287 0.2309 0.7431 0.7441 0.7444 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007489413 -782.099760301586 3.47997 -1.69617 1.78380 6.63986 -6.28376 0.35609 -0.98942 0.21282 -0.77660 1.97784 5.02728 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 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0335,-.9103,.0727;-.9964,-1.5974,-.5763;.1327,.3988,-.4762;-.2587,-.8047,1.4323;1.3304,-1.5488,-.1389;-1.2284,1.3741,-.1757;2.2337,-1.1415,-1.0795;5.4867,.606,-1.1121;-1.1915,1.479,2.895;-3.2925,-.817,-.2613;2.975,-.8246,-1.7905;2.5279,-.3085,-2.478;-2.071,1.7923,.1208;-1.9708,1.9563,1.1451;3.6595,-.1986,-1.3283;-2.8099,1.0753,-.0197;-1.7959,2.1659,2.5862;-2.6334,1.9694,3.024;4.6338,.6996,-.6703;4.7865,.3784,.2272;-3.8047,.0005,-.2175;-4.1886,.097,-1.0977;1.3118,-2.5098,-.0614; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.6728142707 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 1.941e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.027 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0335,-.9103,.0727;-.9964,-1.5974,-.5763;.1327,.3988,-.4762;-.2587,-.8047,1.4323;1.3304,-1.5488,-.1389;-1.2284,1.3741,-.1757;2.2337,-1.1415,-1.0795;5.4867,.606,-1.1121;-1.1915,1.479,2.895;-3.2925,-.817,-.2613;2.975,-.8246,-1.7905;2.5279,-.3085,-2.478;-2.071,1.7923,.1208;-1.9708,1.9563,1.1451;3.6595,-.1986,-1.3283;-2.8099,1.0753,-.0197;-1.7959,2.1659,2.5862;-2.6334,1.9694,3.024;4.6338,.6996,-.6703;4.7865,.3784,.2272;-3.8047,.0005,-.2175;-4.1886,.097,-1.0977;1.3118,-2.5098,-.0614; 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 1645 GEPOL Volume 1059.1608 GEPOL Surface-area 805.9185 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16165456 654.67281427 -1436.83446884 -2375.23734678 938.40287795 -0.14410557 -1559.39550288 777.23384831 2.00634018 46.000005457295 46.000005457295 92.000010914590 -49.262588311018 -4.187055672152 -53.449643983169 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -682.0355 -681.6355 -681.5238 -532.0662 -532.0399 -531.2389 -531.2055 -531.1959 -530.6662 -192.1910 -35.7321 -34.5179 -34.2700 -32.4932 -32.4255 -31.1926 -31.0802 -30.9919 -30.4098 -17.9421 -17.7490 -17.6168 -17.5923 -17.2383 -16.7137 -16.7038 -16.6740 -16.0804 -15.2858 -15.2186 -13.9635 -13.8523 -13.2272 -13.0960 -12.9800 -12.8894 -12.6682 -12.4923 -12.1791 -12.1719 -11.5984 -11.3794 -11.0942 -11.0542 -10.9500 -10.4797 3.0211 3.2915 3.8188 4.2319 4.7375 5.5475 5.7356 5.8264 5.9786 7.5204 7.7444 7.9561 8.3887 9.3002 9.5542 9.7634 10.4007 12.6841 12.8352 13.0671 14.8430 20.6201 20.9278 21.8463 22.5349 22.6748 23.0520 23.4970 24.1174 24.3210 24.6124 25.5375 25.7909 25.9519 26.0293 26.2976 26.8060 27.4524 27.9446 28.0688 28.9306 29.4890 29.9128 30.8769 30.9775 31.2544 31.3900 31.6665 31.8051 31.9619 32.3638 32.5413 32.9183 33.1877 33.4682 33.7149 34.0663 34.5932 35.0948 35.3247 36.1050 36.4184 36.7736 37.4136 37.7887 38.7773 40.0751 40.6511 42.2715 44.8645 45.5694 45.7943 46.1480 46.3735 46.4983 46.7508 47.2552 47.3291 47.3992 47.6182 47.6474 47.6957 48.0271 48.1968 48.6649 48.7933 49.0385 49.1951 49.4496 49.5323 49.7336 50.4227 51.1933 51.7265 52.5206 52.6207 53.0164 56.4747 62.1855 64.6664 64.7250 64.7910 65.2089 65.5010 67.4961 68.0595 70.7032 71.2972 71.9606 72.0228 72.4301 73.7102 76.5109 77.2160 78.4330 80.6062 82.4739 87.3701 88.6870 88.8323 270.6879 687.4899 688.0747 691.3008 693.6511 697.2002 697.2866 889.7789 890.3432 898.7035 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712997 -0.403150 -0.424503 -0.398334 -0.774662 0.522517 0.546848 0.491318 0.490116 0.487662 -0.859248 0.516738 -0.876063 0.519810 0.520236 0.519106 -0.852902 0.492400 -0.853742 0.491304 -0.857469 0.491424 0.497598 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2870 9.4031 9.4245 9.3983 8.7747 0.4775 0.4532 0.5087 0.5099 0.5123 8.8592 0.4833 8.8761 0.4802 0.4798 0.4809 8.8529 0.5076 8.8537 0.5087 8.8575 0.5086 0.5024 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7130 -0.4031 -0.4245 -0.3983 -0.7747 0.5225 0.5468 0.4913 0.4901 0.4877 -0.8592 0.5167 -0.8761 0.5198 0.5202 0.5191 -0.8529 0.4924 -0.8537 0.4913 -0.8575 0.4914 0.4976 3.6430 1.0013 0.9808 1.0025 1.8696 0.7506 0.7141 0.7438 0.7483 0.7571 1.7484 0.7226 1.7322 0.7525 0.7522 0.7539 1.7357 0.7429 1.7329 0.7438 1.7298 0.7441 0.7343 3.6430 1.0013 0.9808 1.0025 1.8696 0.7506 0.7141 0.7438 0.7483 0.7571 1.7484 0.7226 1.7322 0.7525 0.7522 0.7539 1.7357 0.7429 1.7329 0.7438 1.7298 0.7441 0.7343 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9407 0.8059 0.9648 0.8588 0.1282 0.2479 0.7234 0.6183 0.4579 0.7442 0.7404 0.7305 0.7197 0.5223 0.5197 0.5230 0.2332 0.2286 0.2309 0.7432 0.7441 0.7445 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007488138 -782.099745978060 3.45749 -1.68721 1.77028 6.65697 -6.29152 0.36545 -1.00339 0.22541 -0.77798 1.96792 5.00206 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 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0382,-.9157,.0768;-.9926,-1.6006,-.574;.1397,.3944,-.469;-.2546,-.8147,1.4368;1.3349,-1.5539,-.1369;-1.2252,1.3786,-.1755;2.2316,-1.1387,-1.081;5.4874,.5974,-1.1091;-1.1989,1.4816,2.8975;-3.2895,-.8148,-.2627;2.9677,-.817,-1.7946;2.5174,-.3015,-2.4808;-2.0682,1.7944,.1198;-1.9707,1.9588,1.1437;3.6556,-.1923,-1.3342;-2.8064,1.0766,-.0214;-1.8014,2.1683,2.5861;-2.6397,1.9718,3.022;4.6328,.6954,-.673;4.7799,.3795,.226;-3.8004,.0027,-.2184;-4.1841,.0961,-1.099;1.3164,-2.5148,-.0592; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.5882421703 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 1.939e-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 0.012 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0382,-.9157,.0768;-.9926,-1.6006,-.574;.1397,.3944,-.469;-.2546,-.8147,1.4368;1.3349,-1.5539,-.1369;-1.2252,1.3786,-.1755;2.2316,-1.1387,-1.081;5.4874,.5974,-1.1091;-1.1989,1.4816,2.8975;-3.2895,-.8148,-.2627;2.9677,-.817,-1.7946;2.5174,-.3015,-2.4808;-2.0682,1.7944,.1198;-1.9707,1.9588,1.1437;3.6556,-.1923,-1.3342;-2.8064,1.0766,-.0214;-1.8014,2.1683,2.5861;-2.6397,1.9718,3.022;4.6328,.6954,-.673;4.7799,.3795,.226;-3.8004,.0027,-.2184;-4.1841,.0961,-1.099;1.3164,-2.5148,-.0592; 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 1646 GEPOL Volume 1059.2745 GEPOL Surface-area 806.1109 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16158343 654.58824217 -1436.74982560 -2375.07346628 938.32364068 -0.14412027 -1559.40128971 777.23970628 2.00633251 46.000006443742 46.000006443742 92.000012887484 -49.263466542926 -4.187084140195 -53.450550683121 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -682.0247 -681.6304 -681.5214 -532.0711 -532.0336 -531.2360 -531.2080 -531.1959 -530.6622 -192.1866 -35.7226 -34.5103 -34.2643 -32.5038 -32.4181 -31.1989 -31.0933 -30.9997 -30.4066 -17.9376 -17.7546 -17.6228 -17.5980 -17.2480 -16.7105 -16.7008 -16.6868 -16.0750 -15.2798 -15.2118 -13.9616 -13.8529 -13.2243 -13.0970 -12.9785 -12.8934 -12.6669 -12.4864 -12.1737 -12.1664 -11.5935 -11.3785 -11.0970 -11.0582 -10.9529 -10.4774 3.0207 3.2960 3.8226 4.2362 4.7364 5.5376 5.7366 5.8273 5.9865 7.5248 7.7484 7.9642 8.3919 9.3109 9.5410 9.7605 10.4108 12.6865 12.8266 13.0779 14.8382 20.6264 20.9330 21.8384 22.5294 22.6678 23.0450 23.4964 24.1201 24.3110 24.5934 25.5462 25.7980 25.9611 26.0436 26.3113 26.8168 27.4662 27.9428 28.0551 28.9027 29.4957 29.9047 30.8783 30.9777 31.2630 31.3879 31.6765 31.8089 31.9669 32.3670 32.5382 32.9112 33.1883 33.4647 33.7182 34.0613 34.5939 35.0954 35.3199 36.1056 36.4149 36.7502 37.4107 37.7676 38.7628 40.0877 40.6587 42.2631 44.8687 45.5654 45.7957 46.1457 46.3717 46.5066 46.7452 47.2495 47.3260 47.3821 47.6163 47.6469 47.6886 48.0148 48.1959 48.6624 48.7836 49.0453 49.1971 49.4518 49.5490 49.7379 50.4219 51.1950 51.7423 52.5177 52.6180 53.0110 56.4558 62.1941 64.6814 64.7570 64.8062 65.2310 65.5135 67.5024 68.0714 70.7051 71.2324 71.9731 72.0460 72.4328 73.7080 76.5477 77.1732 78.4545 80.6158 82.4764 87.3659 88.6877 88.8246 270.6733 687.4823 688.0832 691.3034 693.6590 697.2137 697.2714 889.7712 890.3461 898.6943 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712971 -0.403620 -0.424632 -0.398411 -0.774761 0.522283 0.546980 0.491463 0.490087 0.487615 -0.859763 0.516741 -0.875492 0.519884 0.520539 0.519301 -0.852868 0.492312 -0.853652 0.491386 -0.857287 0.491439 0.497486 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2870 9.4036 9.4246 9.3984 8.7748 0.4777 0.4530 0.5085 0.5099 0.5124 8.8598 0.4833 8.8755 0.4801 0.4795 0.4807 8.8529 0.5077 8.8537 0.5086 8.8573 0.5086 0.5025 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7130 -0.4036 -0.4246 -0.3984 -0.7748 0.5223 0.5470 0.4915 0.4901 0.4876 -0.8598 0.5167 -0.8755 0.5199 0.5205 0.5193 -0.8529 0.4923 -0.8537 0.4914 -0.8573 0.4914 0.4975 3.6431 1.0007 0.9805 1.0025 1.8695 0.7509 0.7141 0.7437 0.7482 0.7571 1.7476 0.7227 1.7329 0.7525 0.7517 0.7536 1.7357 0.7430 1.7331 0.7437 1.7301 0.7440 0.7345 3.6431 1.0007 0.9805 1.0025 1.8695 0.7509 0.7141 0.7437 0.7482 0.7571 1.7476 0.7227 1.7329 0.7525 0.7517 0.7536 1.7357 0.7430 1.7331 0.7437 1.7301 0.7440 0.7345 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9402 0.8068 0.9650 0.8588 0.1270 0.2477 0.7235 0.6197 0.4578 0.7441 0.7406 0.7306 0.7196 0.5215 0.5199 0.5225 0.2329 0.2288 0.2310 0.7433 0.7441 0.7445 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007484071 -782.099767759872 3.40997 -1.66098 1.74898 6.70886 -6.31969 0.38917 -1.03969 0.25496 -0.78473 1.95606 4.97192 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 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0437,-.9206,.0802;-.9883,-1.6045,-.5704;.146,.3898,-.4639;-.2484,-.8217,1.4405;1.3397,-1.5594,-.136;-1.2221,1.3816,-.1742;2.2303,-1.1439,-1.0867;5.4874,.5865,-1.1092;-1.2062,1.4836,2.9007;-3.2848,-.8132,-.2651;2.9614,-.8097,-1.7994;2.507,-.2902,-2.4797;-2.0657,1.7965,.1194;-1.9709,1.9609,1.1434;3.6491,-.1879,-1.3335;-2.8035,1.0781,-.0231;-1.8069,2.1711,2.5869;-2.647,1.9755,3.0202;4.6313,.6937,-.6774;4.7719,.3833,.2251;-3.796,.0045,-.2204;-4.1796,.0975,-1.1012;1.3214,-2.5202,-.0564; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.4700711341 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 1.943e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.033 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0437,-.9206,.0802;-.9883,-1.6045,-.5704;.146,.3898,-.4639;-.2484,-.8217,1.4405;1.3397,-1.5594,-.136;-1.2221,1.3816,-.1742;2.2303,-1.1439,-1.0867;5.4874,.5865,-1.1092;-1.2062,1.4836,2.9007;-3.2848,-.8132,-.2651;2.9614,-.8097,-1.7994;2.507,-.2902,-2.4797;-2.0657,1.7965,.1194;-1.9709,1.9609,1.1434;3.6491,-.1879,-1.3335;-2.8035,1.0781,-.0231;-1.8069,2.1711,2.5869;-2.647,1.9755,3.0202;4.6313,.6937,-.6774;4.7719,.3833,.2251;-3.796,.0045,-.2204;-4.1796,.0975,-1.1012;1.3214,-2.5202,-.0564; 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 1649 GEPOL Volume 1059.4944 GEPOL Surface-area 806.4699 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16153875 654.47007113 -1436.63160989 -2374.84104447 938.20943458 -0.14418352 -1559.39590569 777.23436694 2.00633936 46.000011872918 46.000011872918 92.000023745836 -49.262940817791 -4.187018799078 -53.449959616868 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -682.0172 -681.6254 -681.5182 -532.0739 -532.0272 -531.2339 -531.2103 -531.1971 -530.6586 -192.1816 -35.7159 -34.5039 -34.2593 -32.5073 -32.4120 -31.1966 -31.0897 -30.9984 -30.4021 -17.9313 -17.7522 -17.6238 -17.6033 -17.2514 -16.7063 -16.6962 -16.6852 -16.0704 -15.2750 -15.2074 -13.9581 -13.8509 -13.2186 -13.0940 -12.9751 -12.8931 -12.6657 -12.4830 -12.1679 -12.1615 -11.5885 -11.3731 -11.0974 -11.0586 -10.9532 -10.4753 3.0168 3.2957 3.8212 4.2365 4.7361 5.5257 5.7335 5.8246 5.9813 7.5249 7.7495 7.9716 8.3913 9.3260 9.5315 9.7564 10.4037 12.6907 12.8234 13.0787 14.8392 20.6350 20.9485 21.8377 22.5233 22.6597 23.0251 23.4983 24.1164 24.3027 24.5812 25.5749 25.8000 25.9612 26.0423 26.3006 26.8202 27.4742 27.9441 28.0351 28.8903 29.4992 29.9043 30.8813 30.9745 31.2638 31.3873 31.6753 31.8076 31.9746 32.3765 32.5361 32.9051 33.1911 33.4628 33.7181 34.0654 34.5942 35.0911 35.3177 36.0708 36.4030 36.7317 37.4040 37.7554 38.7583 40.1207 40.6526 42.2610 44.8738 45.5692 45.8075 46.1459 46.3720 46.5126 46.7448 47.2498 47.3274 47.3768 47.6175 47.6490 47.6883 48.0079 48.1983 48.6636 48.7852 49.0503 49.2018 49.4503 49.5391 49.7353 50.4197 51.1987 51.7509 52.5197 52.6137 53.0146 56.4423 62.2010 64.6772 64.7474 64.8065 65.2425 65.5318 67.4934 68.0740 70.6918 71.1637 71.9570 72.0257 72.4163 73.7146 76.5870 77.1220 78.4607 80.5980 82.4893 87.3635 88.6914 88.8273 270.6677 687.4720 688.0775 691.3026 693.6818 697.2063 697.2601 889.7717 890.3518 898.6880 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712723 -0.403955 -0.424516 -0.398515 -0.774786 0.522095 0.546888 0.491614 0.490108 0.487668 -0.860090 0.516704 -0.875038 0.519883 0.520675 0.519367 -0.852829 0.492248 -0.853474 0.491564 -0.857136 0.491465 0.497339 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2873 9.4040 9.4245 9.3985 8.7748 0.4779 0.4531 0.5084 0.5099 0.5123 8.8601 0.4833 8.8750 0.4801 0.4793 0.4806 8.8528 0.5078 8.8535 0.5084 8.8571 0.5085 0.5027 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7127 -0.4040 -0.4245 -0.3985 -0.7748 0.5221 0.5469 0.4916 0.4901 0.4877 -0.8601 0.5167 -0.8750 0.5199 0.5207 0.5194 -0.8528 0.4922 -0.8535 0.4916 -0.8571 0.4915 0.4973 3.6436 1.0002 0.9806 1.0023 1.8696 0.7510 0.7143 0.7436 0.7480 0.7570 1.7469 0.7228 1.7334 0.7525 0.7513 0.7535 1.7357 0.7430 1.7334 0.7435 1.7303 0.7440 0.7346 3.6436 1.0002 0.9806 1.0023 1.8696 0.7510 0.7143 0.7436 0.7480 0.7570 1.7469 0.7228 1.7334 0.7525 0.7513 0.7535 1.7357 0.7430 1.7334 0.7435 1.7303 0.7440 0.7346 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9397 0.8080 0.9651 0.8587 0.1259 0.2478 0.7237 0.6209 0.4580 0.7439 0.7407 0.7306 0.7195 0.5205 0.5201 0.5221 0.2328 0.2294 0.2314 0.7434 0.7439 0.7445 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007480341 -782.099783871384 3.35426 -1.63136 1.72289 6.75095 -6.34667 0.40428 -1.06478 0.28386 -0.78092 1.93433 4.91667 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 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0437,-.9206,.0802;-.9883,-1.6045,-.5704;.146,.3898,-.4639;-.2484,-.8217,1.4405;1.3397,-1.5594,-.136;-1.2221,1.3816,-.1742;2.2303,-1.1439,-1.0867;5.4874,.5865,-1.1092;-1.2062,1.4836,2.9007;-3.2848,-.8132,-.2651;2.9614,-.8097,-1.7994;2.507,-.2902,-2.4797;-2.0657,1.7965,.1194;-1.9709,1.9609,1.1434;3.6491,-.1879,-1.3335;-2.8035,1.0781,-.0231;-1.8069,2.1711,2.5869;-2.647,1.9755,3.0202;4.6313,.6937,-.6774;4.7719,.3833,.2251;-3.796,.0045,-.2204;-4.1796,.0975,-1.1012;1.3214,-2.5202,-.0564; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.4700711341 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 1.943e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.060 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0437,-.9206,.0802;-.9883,-1.6045,-.5704;.146,.3898,-.4639;-.2484,-.8217,1.4405;1.3397,-1.5594,-.136;-1.2221,1.3816,-.1742;2.2303,-1.1439,-1.0867;5.4874,.5865,-1.1092;-1.2062,1.4836,2.9007;-3.2848,-.8132,-.2651;2.9614,-.8097,-1.7994;2.507,-.2902,-2.4797;-2.0657,1.7965,.1194;-1.9709,1.9609,1.1434;3.6491,-.1879,-1.3335;-2.8035,1.0781,-.0231;-1.8069,2.1711,2.5869;-2.647,1.9755,3.0202;4.6313,.6937,-.6774;4.7719,.3833,.2251;-3.796,.0045,-.2204;-4.1796,.0975,-1.1012;1.3214,-2.5202,-.0564; 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 1649 GEPOL Volume 1059.4944 GEPOL Surface-area 806.4699 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16155550 654.47007113 -1436.63162663 -2374.84201128 938.21038465 -0.14418396 -1559.39688797 777.23533248 2.00633814 46.000011871462 46.000011871462 92.000023742925 -49.262969939347 -4.187019831300 -53.449989770647 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -682.0175 -681.6254 -681.5180 -532.0746 -532.0257 -531.2362 -531.2125 -531.2007 -530.6587 -192.1811 -35.7157 -34.5037 -34.2590 -32.5079 -32.4114 -31.1977 -31.0915 -30.9995 -30.4017 -17.9312 -17.7516 -17.6244 -17.6033 -17.2514 -16.7072 -16.6971 -16.6869 -16.0701 -15.2747 -15.2072 -13.9581 -13.8510 -13.2188 -13.0945 -12.9753 -12.8936 -12.6658 -12.4828 -12.1677 -12.1614 -11.5883 -11.3732 -11.0984 -11.0598 -10.9542 -10.4748 3.0165 3.2953 3.8208 4.2362 4.7361 5.5254 5.7332 5.8243 5.9807 7.5250 7.7494 7.9720 8.3911 9.3260 9.5314 9.7560 10.4043 12.6910 12.8237 13.0792 14.8394 20.6348 20.9487 21.8375 22.5231 22.6595 23.0250 23.4981 24.1165 24.3021 24.5804 25.5750 25.7998 25.9609 26.0416 26.2995 26.8199 27.4737 27.9436 28.0351 28.8900 29.4994 29.9040 30.8808 30.9741 31.2634 31.3870 31.6751 31.8070 31.9741 32.3762 32.5357 32.9052 33.1913 33.4628 33.7182 34.0656 34.5944 35.0911 35.3176 36.0710 36.4030 36.7318 37.4041 37.7554 38.7582 40.1208 40.6529 42.2608 44.8741 45.5693 45.8075 46.1456 46.3721 46.5133 46.7446 47.2491 47.3263 47.3759 47.6165 47.6483 47.6871 48.0073 48.1978 48.6629 48.7853 49.0503 49.2014 49.4504 49.5394 49.7351 50.4197 51.1990 51.7512 52.5195 52.6136 53.0145 56.4425 62.2013 64.6765 64.7461 64.8060 65.2426 65.5322 67.4939 68.0745 70.6922 71.1633 71.9561 72.0245 72.4155 73.7151 76.5872 77.1214 78.4600 80.5989 82.4897 87.3639 88.6918 88.8276 270.6682 687.4702 688.0757 691.3006 693.6812 697.2069 697.2591 889.7715 890.3519 898.6881 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712711 -0.403968 -0.424517 -0.398521 -0.774797 0.522076 0.546892 0.491630 0.490113 0.487682 -0.860082 0.516686 -0.875017 0.519899 0.520698 0.519387 -0.852862 0.492264 -0.853534 0.491610 -0.857163 0.491483 0.497329 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2873 9.4040 9.4245 9.3985 8.7748 0.4779 0.4531 0.5084 0.5099 0.5123 8.8601 0.4833 8.8750 0.4801 0.4793 0.4806 8.8529 0.5077 8.8535 0.5084 8.8572 0.5085 0.5027 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7127 -0.4040 -0.4245 -0.3985 -0.7748 0.5221 0.5469 0.4916 0.4901 0.4877 -0.8601 0.5167 -0.8750 0.5199 0.5207 0.5194 -0.8529 0.4923 -0.8535 0.4916 -0.8572 0.4915 0.4973 3.6436 1.0002 0.9806 1.0023 1.8696 0.7510 0.7143 0.7435 0.7480 0.7570 1.7469 0.7228 1.7334 0.7525 0.7513 0.7535 1.7357 0.7430 1.7333 0.7435 1.7303 0.7440 0.7346 3.6436 1.0002 0.9806 1.0023 1.8696 0.7510 0.7143 0.7435 0.7480 0.7570 1.7469 0.7228 1.7334 0.7525 0.7513 0.7535 1.7357 0.7430 1.7333 0.7435 1.7303 0.7440 0.7346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9396 0.8081 0.9651 0.8587 0.1259 0.2477 0.7237 0.6210 0.4581 0.7439 0.7407 0.7306 0.7195 0.5205 0.5201 0.5220 0.2328 0.2294 0.2314 0.7434 0.7439 0.7445 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007480341 -782.099800615696 3.35426 -1.63145 1.72281 6.75095 -6.34658 0.40437 -1.06478 0.28401 -0.78077 1.93421 4.91638