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:-.758,.5117,.3724;-.6204,-.8139,.8589;-.2671,1.3908,1.3455;-.0079,.6702,-.8154;-2.1644,.7869,-.0046;-2.7829,-.1462,-.8069;1.7613,.6303,-.855;1.774,-1.4279,1.2169;2.1505,2.8199,1.1272;-2.3826,-3.6029,-.521;2.7072,.6003,-.5885;2.8778,1.5045,-.0878;-3.2677,-.9094,-1.3912;-2.7131,-1.7822,-1.302;2.7608,-.1717,.1113;-3.2439,-.642,-2.3208;2.991,2.7519,.6507;2.9703,3.466,-.002;2.7188,-1.2578,1.0894;3.0407,-.8909,1.9208;-1.8853,-2.9906,-1.0766;-1.1402,-2.6887,-.5381;-2.7495,.9212,.7666; 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 668.9675173975 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 2.011e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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:-.758,.5117,.3724;-.6204,-.8139,.8589;-.2671,1.3908,1.3455;-.0079,.6702,-.8154;-2.1644,.7869,-.0046;-2.7829,-.1462,-.8069;1.7613,.6303,-.855;1.774,-1.4279,1.2169;2.1505,2.8199,1.1272;-2.3826,-3.6029,-.521;2.7072,.6003,-.5885;2.8778,1.5045,-.0878;-3.2677,-.9094,-1.3912;-2.7131,-1.7822,-1.302;2.7608,-.1717,.1113;-3.2439,-.642,-2.3208;2.991,2.7519,.6507;2.9703,3.466,-.002;2.7188,-1.2578,1.0894;3.0407,-.8909,1.9208;-1.8853,-2.9906,-1.0766;-1.1402,-2.6887,-.5381;-2.7495,.9212,.7666; 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 1631 GEPOL Volume 1063.1719 GEPOL Surface-area 795.5206 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16226023 668.96751740 -1451.12977763 -2402.59738252 951.46760489 -0.14721297 -1559.26559120 777.10333097 2.00650998 45.999991433737 45.999991433737 91.999982867475 -49.244160141009 -4.184920409563 -53.429080550572 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 -682.0413 -681.6716 -681.6352 -532.0797 -532.0647 -531.2968 -531.2522 -531.1811 -530.7627 -192.3377 -35.7051 -34.5332 -34.2449 -32.5239 -32.4412 -31.2229 -31.0423 -31.0016 -30.3023 -17.8750 -17.6363 -17.6026 -17.5633 -17.1581 -16.7950 -16.7615 -16.7472 -16.0304 -15.3053 -15.1538 -13.9444 -13.7912 -13.1755 -13.0833 -12.9862 -12.9269 -12.7926 -12.5923 -12.2528 -12.1177 -11.6364 -11.4046 -11.0985 -10.9956 -10.9676 -10.5325 2.7764 3.2719 3.8162 4.2398 4.7258 5.3707 5.5720 5.6711 6.3440 7.5677 7.6797 8.2100 8.4769 9.2565 9.4656 9.7123 10.2915 12.3551 12.5666 13.1929 14.5963 20.4942 21.6419 21.6858 21.9928 22.4980 23.3318 23.8275 24.1477 24.3151 24.3974 25.7419 25.7567 25.8443 25.9705 26.4484 26.9620 27.3078 27.7697 28.1672 28.5214 29.6579 29.8634 30.0052 30.6832 31.2438 31.3754 31.7280 31.7798 32.0890 32.3591 32.5330 32.7640 33.2221 33.4112 33.8007 34.3366 35.0571 35.1902 35.6686 36.3328 36.5783 37.3769 37.5035 38.7134 39.1509 40.0804 40.4988 42.2620 44.5949 45.3832 45.9174 46.1357 46.3995 46.4644 46.5463 47.2179 47.3711 47.3958 47.5478 47.6257 47.6821 48.0561 48.3873 48.5288 48.5853 48.7933 49.0400 49.1512 49.3335 49.7742 50.0279 50.7852 51.9262 52.3721 52.5999 53.5955 56.3302 61.5997 64.4748 64.6350 64.6563 65.1584 65.8134 67.5026 68.5862 69.8087 70.1311 71.7712 72.1269 72.2455 72.5861 76.0139 76.8416 78.4366 79.7687 82.5400 87.1741 88.3477 88.8262 269.9580 687.4487 688.0898 691.3435 693.9861 697.0126 697.3536 889.5221 890.7115 898.6393 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 0.733152 -0.418296 -0.401521 -0.411387 -0.780964 0.541959 0.515329 0.489821 0.490686 0.491376 -0.870465 0.518740 -0.857398 0.519667 0.519767 0.516867 -0.851858 0.493992 -0.855700 0.492745 -0.858999 0.486668 0.495820 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 4.2668 9.4183 9.4015 9.4114 8.7810 0.4580 0.4847 0.5102 0.5093 0.5086 8.8705 0.4813 8.8574 0.4803 0.4802 0.4831 8.8519 0.5060 8.8557 0.5073 8.8590 0.5133 0.5042 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 0.7332 -0.4183 -0.4015 -0.4114 -0.7810 0.5420 0.5153 0.4898 0.4907 0.4914 -0.8705 0.5187 -0.8574 0.5197 0.5198 0.5169 -0.8519 0.4940 -0.8557 0.4927 -0.8590 0.4867 0.4958 3.6162 0.9831 1.0005 0.9987 1.8678 0.7202 0.7554 0.7554 0.7488 0.7443 1.7389 0.7529 1.7506 0.7522 0.7511 0.7223 1.7391 0.7415 1.7338 0.7430 1.7266 0.7595 0.7359 3.6162 0.9831 1.0005 0.9987 1.8678 0.7202 0.7554 0.7554 0.7488 0.7443 1.7389 0.7529 1.7506 0.7522 0.7511 0.7223 1.7391 0.7415 1.7338 0.7430 1.7266 0.7595 0.7359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8926 0.9570 0.8472 0.8399 0.1096 0.2586 0.7260 0.4553 0.6413 0.7282 0.7380 0.7442 0.5147 0.5180 0.2386 0.5220 0.7203 0.2294 0.2356 0.7417 0.7426 0.7293 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007894577 -782.099969850761 3.85916 -4.18022 -0.32106 -3.98267 3.51349 -0.46919 -3.19382 2.99016 -0.20366 0.60390 1.53499 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:-.7521,.5096,.3656;-.5802,-.8016,.86;-.2821,1.4144,1.3168;-.0132,.6527,-.8299;-2.1562,.7748,.0071;-2.7871,-.1498,-.796;1.7518,.6245,-.8556;1.7807,-1.4436,1.2285;2.1585,2.8436,1.1358;-2.3835,-3.6031,-.5295;2.6962,.5998,-.5887;2.862,1.4998,-.0809;-3.2676,-.9055,-1.3929;-2.7231,-1.7835,-1.2959;2.7543,-.1773,.1058;-3.2311,-.6347,-2.3227;2.9873,2.7548,.6467;2.9721,3.4744,.0025;2.7193,-1.2586,1.0936;3.0318,-.8949,1.9308;-1.8903,-2.9897,-1.0871;-1.1528,-2.6882,-.5415;-2.7252,.9113,.7773; 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 669.9141654897 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 2.010e-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 0.009 sec Total time needed 0.016 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:-.7521,.5096,.3656;-.5802,-.8016,.86;-.2821,1.4144,1.3168;-.0132,.6527,-.8299;-2.1562,.7748,.0071;-2.7871,-.1498,-.796;1.7518,.6245,-.8556;1.7807,-1.4436,1.2285;2.1585,2.8436,1.1358;-2.3835,-3.6031,-.5295;2.6962,.5998,-.5887;2.862,1.4998,-.0809;-3.2676,-.9055,-1.3929;-2.7231,-1.7835,-1.2959;2.7543,-.1773,.1058;-3.2311,-.6347,-2.3227;2.9873,2.7548,.6467;2.9721,3.4744,.0025;2.7193,-1.2586,1.0936;3.0318,-.8949,1.9308;-1.8903,-2.9897,-1.0871;-1.1528,-2.6882,-.5415;-2.7252,.9113,.7773; 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 1630 GEPOL Volume 1061.6135 GEPOL Surface-area 794.6386 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16347566 669.91416549 -1452.07764115 -2404.49538103 952.41773988 -0.14670422 -1559.34773214 777.18425648 2.00640674 45.999988030638 45.999988030638 91.999976061275 -49.254105945078 -4.185984179699 -53.440090124777 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 -682.0107 -681.6821 -681.6131 -532.0892 -532.0623 -531.2877 -531.2501 -531.1932 -530.7418 -192.2604 -35.7345 -34.5350 -34.2846 -32.5342 -32.4347 -31.2350 -31.0769 -31.0194 -30.3883 -17.9025 -17.6523 -17.6154 -17.5746 -17.1949 -16.7612 -16.7581 -16.7340 -16.0711 -15.3189 -15.2056 -13.9725 -13.8196 -13.1877 -13.1024 -12.9924 -12.9451 -12.8000 -12.6000 -12.2432 -12.1356 -11.6360 -11.4045 -11.1015 -11.0096 -10.9699 -10.5443 2.8032 3.2753 3.8364 4.2833 4.7539 5.3948 5.5921 5.7023 6.3434 7.5948 7.7807 8.2161 8.5028 9.2788 9.5420 9.7071 10.2600 12.4476 12.6233 13.3210 14.7286 20.4942 21.6256 21.6674 21.9700 22.4857 23.3026 23.8191 24.1159 24.3122 24.3748 25.7829 25.8334 25.9126 26.0128 26.5144 26.9825 27.3044 27.8512 28.2043 28.5738 29.7558 29.8650 30.0360 30.6891 31.1584 31.3884 31.7020 31.7957 32.0855 32.2823 32.5185 32.8011 33.1593 33.4529 33.8118 34.3429 35.0779 35.2447 35.5856 36.3327 36.6671 37.3682 37.4315 38.7178 39.2129 40.1624 40.6952 42.2981 44.7032 45.6850 45.9383 46.1955 46.4106 46.5036 46.5999 47.2388 47.3273 47.3507 47.5546 47.6203 47.6777 48.0529 48.3754 48.5240 48.6616 48.8649 49.0468 49.1469 49.3098 49.7319 50.0344 50.9862 51.9280 52.3472 52.6252 53.6345 56.4683 61.8925 64.5722 64.6830 64.7172 65.4231 65.9670 67.6919 68.4612 69.9872 70.3564 71.8399 72.2272 72.2861 72.8598 76.1369 76.8723 78.4265 79.8601 82.7616 87.4063 88.7323 88.7787 270.2825 687.4452 688.1075 691.3212 694.0333 697.0074 697.3135 889.7056 890.8100 898.7868 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 0.720626 -0.413314 -0.398285 -0.411753 -0.777236 0.542105 0.515935 0.488818 0.490623 0.491316 -0.870592 0.519261 -0.857529 0.519703 0.520219 0.517202 -0.852201 0.493700 -0.855552 0.492350 -0.858139 0.486640 0.496103 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 4.2794 9.4133 9.3983 9.4118 8.7772 0.4579 0.4841 0.5112 0.5094 0.5087 8.8706 0.4807 8.8575 0.4803 0.4798 0.4828 8.8522 0.5063 8.8556 0.5076 8.8581 0.5134 0.5039 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 0.7206 -0.4133 -0.3983 -0.4118 -0.7772 0.5421 0.5159 0.4888 0.4906 0.4913 -0.8706 0.5193 -0.8575 0.5197 0.5202 0.5172 -0.8522 0.4937 -0.8556 0.4924 -0.8581 0.4866 0.4961 3.6325 0.9894 1.0031 0.9973 1.8719 0.7201 0.7552 0.7565 0.7485 0.7442 1.7395 0.7524 1.7503 0.7522 0.7508 0.7220 1.7381 0.7417 1.7338 0.7433 1.7282 0.7589 0.7352 3.6325 0.9894 1.0031 0.9973 1.8719 0.7201 0.7552 0.7565 0.7485 0.7442 1.7395 0.7524 1.7503 0.7522 0.7508 0.7220 1.7381 0.7417 1.7338 0.7433 1.7282 0.7589 0.7352 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9003 0.9612 0.8450 0.8460 0.1112 0.2580 0.7257 0.4558 0.6396 0.7288 0.7386 0.7445 0.5158 0.5190 0.2368 0.5216 0.7199 0.2299 0.2342 0.7421 0.7433 0.7303 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007895595 -782.100998645572 3.80972 -4.14648 -0.33676 -4.01963 3.52015 -0.49948 -3.06190 2.93314 -0.12877 0.61601 1.56577 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:-.7447,.5064,.3581;-.5516,-.7901,.8659;-.2785,1.4375,1.2808;-.0222,.6201,-.8521;-2.1488,.7591,.0211;-2.7861,-.1563,-.7876;1.7338,.6097,-.8551;1.7882,-1.4641,1.2361;2.1765,2.875,1.1503;-2.3896,-3.6036,-.5357;2.6769,.5987,-.5831;2.8346,1.5094,-.0952;-3.2663,-.9023,-1.3952;-2.7208,-1.7799,-1.3034;2.7397,-.1621,.1283;-3.225,-.6219,-2.3224;2.9898,2.7593,.6408;2.9817,3.4876,.0073;2.7223,-1.2625,1.0973;3.0226,-.9065,1.9429;-1.8986,-2.9919,-1.0976;-1.1628,-2.6949,-.548;-2.7016,.9028,.7964; 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 670.6968673291 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 1.999e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 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:-.7447,.5064,.3581;-.5516,-.7901,.8659;-.2785,1.4375,1.2808;-.0222,.6201,-.8521;-2.1488,.7591,.0211;-2.7861,-.1563,-.7876;1.7338,.6097,-.8551;1.7882,-1.4641,1.2361;2.1765,2.875,1.1503;-2.3896,-3.6036,-.5357;2.6769,.5987,-.5831;2.8346,1.5094,-.0952;-3.2663,-.9023,-1.3952;-2.7208,-1.7799,-1.3034;2.7397,-.1621,.1283;-3.225,-.6219,-2.3224;2.9898,2.7593,.6408;2.9817,3.4876,.0073;2.7223,-1.2625,1.0973;3.0226,-.9065,1.9429;-1.8986,-2.9919,-1.0976;-1.1628,-2.6949,-.548;-2.7016,.9028,.7964; 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 1631 GEPOL Volume 1060.2842 GEPOL Surface-area 794.8483 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16398682 670.69686733 -1452.86085415 -2406.08153514 953.22068099 -0.14630541 -1559.38796750 777.22398068 2.00635596 45.999981245952 45.999981245952 91.999962491904 -49.259124550618 -4.186661738159 -53.445786288777 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 -681.9879 -681.6772 -681.6130 -532.0919 -532.0678 -531.2640 -531.2431 -531.1994 -530.7071 -192.2080 -35.7498 -34.5300 -34.3159 -32.5353 -32.4441 -31.2302 -31.0924 -31.0219 -30.4297 -17.9143 -17.6766 -17.6242 -17.5837 -17.2180 -16.7252 -16.7180 -16.7037 -16.0885 -15.3241 -15.2373 -13.9870 -13.8356 -13.1957 -13.1138 -12.9969 -12.9521 -12.8039 -12.6046 -12.2317 -12.1564 -11.6377 -11.4013 -11.1017 -11.0156 -10.9718 -10.5379 2.8252 3.2774 3.8415 4.2967 4.7669 5.4121 5.6019 5.7257 6.3284 7.5958 7.8251 8.2283 8.5237 9.2958 9.5970 9.7392 10.2743 12.4765 12.6799 13.4179 14.8176 20.5110 21.5874 21.6421 21.9498 22.5170 23.2796 23.7872 24.0999 24.2564 24.4041 25.7877 25.8870 25.9663 26.0401 26.5569 27.0486 27.3276 27.8966 28.2539 28.5922 29.8169 29.8611 30.0645 30.7026 31.1110 31.3892 31.6763 31.7933 32.0883 32.2182 32.4915 32.8605 33.1261 33.4785 33.8271 34.3426 35.0639 35.2477 35.5210 36.3342 36.6907 37.3347 37.3841 38.6458 39.2503 40.1956 40.8203 42.3129 44.8134 45.8298 45.9335 46.2262 46.4050 46.5214 46.6599 47.2516 47.2884 47.3091 47.5509 47.6368 47.6839 48.0574 48.3795 48.5785 48.7092 48.9573 49.0652 49.1512 49.2670 49.7137 50.0558 51.1653 51.9298 52.3211 52.6749 53.7378 56.6447 62.1336 64.6341 64.6792 64.8003 65.5711 66.0765 67.8137 68.4335 70.1821 70.5299 71.8454 72.2315 72.2846 73.0431 76.2123 76.8770 78.4316 79.9532 82.9206 87.5499 88.7098 89.0203 270.5121 687.4382 688.1111 691.3660 694.1013 697.0873 697.3206 889.8307 890.8713 898.9067 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 0.711600 -0.408954 -0.396441 -0.413993 -0.773282 0.542326 0.516881 0.488067 0.490331 0.491233 -0.871100 0.519450 -0.857429 0.519886 0.520188 0.517384 -0.852090 0.493160 -0.854889 0.491960 -0.857278 0.486715 0.496275 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 4.2884 9.4090 9.3964 9.4140 8.7733 0.4577 0.4831 0.5119 0.5097 0.5088 8.8711 0.4805 8.8574 0.4801 0.4798 0.4826 8.8521 0.5068 8.8549 0.5080 8.8573 0.5133 0.5037 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 0.7116 -0.4090 -0.3964 -0.4140 -0.7733 0.5423 0.5169 0.4881 0.4903 0.4912 -0.8711 0.5195 -0.8574 0.5199 0.5202 0.5174 -0.8521 0.4932 -0.8549 0.4920 -0.8573 0.4867 0.4963 3.6444 0.9945 1.0048 0.9939 1.8761 0.7201 0.7547 0.7572 0.7485 0.7442 1.7385 0.7526 1.7506 0.7518 0.7507 0.7219 1.7379 0.7421 1.7345 0.7435 1.7293 0.7580 0.7349 3.6444 0.9945 1.0048 0.9939 1.8761 0.7201 0.7547 0.7572 0.7485 0.7442 1.7385 0.7526 1.7506 0.7518 0.7507 0.7219 1.7379 0.7421 1.7345 0.7435 1.7293 0.7580 0.7349 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9079 0.9639 0.8389 0.8524 0.1139 0.2569 0.7254 0.4567 0.6366 0.7297 0.7395 0.7448 0.5171 0.5191 0.2356 0.5215 0.7197 0.2297 0.2339 0.7427 0.7439 0.7315 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007897229 -782.101366503212 3.75198 -4.11230 -0.36032 -3.99259 3.51604 -0.47655 -2.90914 2.86225 -0.04689 0.59928 1.52324 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:-.7389,.4989,.3531;-.5368,-.7879,.8746;-.2612,1.4446,1.2541;-.0322,.5897,-.8719;-2.1449,.7459,.0326;-2.7862,-.1605,-.7827;1.7146,.6156,-.8452;1.7933,-1.4768,1.2437;2.1925,2.9074,1.1577;-2.3941,-3.6034,-.5442;2.6589,.603,-.5757;2.8216,1.5027,-.0722;-3.2669,-.8977,-1.3995;-2.7265,-1.7787,-1.3088;2.7287,-.1737,.1173;-3.2163,-.6104,-2.3241;2.994,2.7712,.634;2.9881,3.4945,-.0047;2.7248,-1.2609,1.1053;3.0142,-.9,1.9531;-1.9038,-2.9909,-1.1064;-1.1663,-2.7,-.555;-2.6871,.8966,.8146; 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 671.0550450649 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 1.991e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 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:-.7389,.4989,.3531;-.5368,-.7879,.8746;-.2612,1.4446,1.2541;-.0322,.5897,-.8719;-2.1449,.7459,.0326;-2.7862,-.1605,-.7827;1.7146,.6156,-.8452;1.7933,-1.4768,1.2437;2.1925,2.9074,1.1577;-2.3941,-3.6034,-.5442;2.6589,.603,-.5757;2.8216,1.5027,-.0722;-3.2669,-.8977,-1.3995;-2.7265,-1.7787,-1.3088;2.7287,-.1737,.1173;-3.2163,-.6104,-2.3241;2.994,2.7712,.634;2.9881,3.4945,-.0047;2.7248,-1.2609,1.1053;3.0142,-.9,1.9531;-1.9038,-2.9909,-1.1064;-1.1663,-2.7,-.555;-2.6871,.8966,.8146; 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 1630 GEPOL Volume 1059.9649 GEPOL Surface-area 795.7917 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16418094 671.05504506 -1453.21922601 -2406.82232527 953.60309926 -0.14570095 -1559.38876529 777.22458434 2.00635543 45.999984848020 45.999984848020 91.999969696041 -49.259326323044 -4.186726747754 -53.446053070798 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 -681.9876 -681.6734 -681.6179 -532.0869 -532.0687 -531.2558 -531.2445 -531.2097 -530.6920 -192.1896 -35.7486 -34.5252 -34.3250 -32.5284 -32.4472 -31.2169 -31.0954 -31.0139 -30.4328 -17.9139 -17.6907 -17.6351 -17.5875 -17.2280 -16.7100 -16.6942 -16.6838 -16.0883 -15.3214 -15.2397 -13.9890 -13.8422 -13.1989 -13.1177 -12.9927 -12.9499 -12.8024 -12.6022 -12.2277 -12.1642 -11.6388 -11.4019 -11.0963 -11.0183 -10.9626 -10.5329 2.8336 3.2765 3.8395 4.2913 4.7607 5.4243 5.6046 5.7420 6.3141 7.5835 7.8195 8.2260 8.5346 9.3051 9.6173 9.7487 10.2935 12.4745 12.7031 13.4374 14.8409 20.5305 21.5592 21.6598 21.9247 22.4922 23.2792 23.7653 24.0873 24.2563 24.3883 25.7744 25.9034 25.9937 26.0656 26.5686 27.0232 27.2995 27.9039 28.2691 28.6578 29.8110 29.8829 30.0758 30.7162 31.0887 31.4279 31.6852 31.7825 32.0425 32.2188 32.4708 32.8871 33.1182 33.4735 33.8457 34.3297 35.0317 35.3551 35.4733 36.3092 36.6645 37.2984 37.3593 38.5570 39.2819 40.1835 40.9013 42.3069 44.8460 45.8492 45.9260 46.2433 46.4031 46.5230 46.6756 47.2499 47.3053 47.3189 47.5752 47.6375 47.6852 48.0517 48.3678 48.5773 48.7110 48.9577 49.0711 49.1664 49.2639 49.6988 50.0650 51.2335 51.9351 52.3079 52.7008 53.8361 56.7223 62.2291 64.6356 64.6677 64.7931 65.5633 66.1031 67.8310 68.3866 70.3716 70.6247 71.8423 72.2097 72.2420 73.0582 76.2191 76.9403 78.4369 79.9976 82.9689 87.5790 88.6764 89.1054 270.5662 687.4345 688.1042 691.3249 694.1104 697.0857 697.3076 889.8276 890.9030 898.9463 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 0.709888 -0.406846 -0.396248 -0.416990 -0.771606 0.542563 0.517857 0.487797 0.490236 0.491245 -0.871784 0.519818 -0.857160 0.519988 0.520445 0.517458 -0.852587 0.492907 -0.855093 0.491695 -0.857025 0.486967 0.496474 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 4.2901 9.4068 9.3962 9.4170 8.7716 0.4574 0.4821 0.5122 0.5098 0.5088 8.8718 0.4802 8.8572 0.4800 0.4796 0.4825 8.8526 0.5071 8.8551 0.5083 8.8570 0.5130 0.5035 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 0.7099 -0.4068 -0.3962 -0.4170 -0.7716 0.5426 0.5179 0.4878 0.4902 0.4912 -0.8718 0.5198 -0.8572 0.5200 0.5204 0.5175 -0.8526 0.4929 -0.8551 0.4917 -0.8570 0.4870 0.4965 3.6468 0.9971 1.0052 0.9901 1.8779 0.7199 0.7542 0.7573 0.7483 0.7441 1.7383 0.7524 1.7513 0.7517 0.7509 0.7218 1.7365 0.7424 1.7342 0.7438 1.7297 0.7573 0.7348 3.6468 0.9971 1.0052 0.9901 1.8779 0.7199 0.7542 0.7573 0.7483 0.7441 1.7383 0.7524 1.7513 0.7517 0.7509 0.7218 1.7365 0.7424 1.7342 0.7438 1.7297 0.7573 0.7348 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9121 0.9644 0.8318 0.8557 0.1168 0.2559 0.7252 0.4573 0.6331 0.7300 0.7400 0.7448 0.5181 0.5202 0.2338 0.5216 0.7196 0.2295 0.2328 0.7429 0.7442 0.7320 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007901718 -782.101511587331 3.70037 -4.08305 -0.38269 -3.93523 3.46205 -0.47318 -2.80601 2.80723 0.00122 0.60856 1.54684 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:-.7351,.4891,.3482;-.5293,-.7932,.8794;-.2408,1.4389,1.2364;-.0419,.5699,-.8881;-2.1438,.7371,.0404;-2.79,-.1613,-.7792;1.6964,.6155,-.8348;1.7962,-1.4854,1.2478;2.2077,2.9268,1.1583;-2.3996,-3.602,-.5507;2.6421,.606,-.5665;2.8095,1.5101,-.0742;-3.2673,-.894,-1.4036;-2.7293,-1.777,-1.3132;2.7171,-.1649,.1316;-3.2081,-.6012,-2.3259;3.0026,2.7793,.6294;3.0005,3.499,-.0138;2.7263,-1.2606,1.1118;3.0106,-.8988,1.9607;-1.9072,-2.9901,-1.1118;-1.1671,-2.7042,-.5605;-2.6798,.8902,.828; 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 671.2812232594 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 1.994e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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:-.7351,.4891,.3482;-.5293,-.7932,.8794;-.2408,1.4389,1.2364;-.0419,.5699,-.8881;-2.1438,.7371,.0404;-2.79,-.1613,-.7792;1.6964,.6155,-.8348;1.7962,-1.4854,1.2478;2.2077,2.9268,1.1583;-2.3996,-3.602,-.5507;2.6421,.606,-.5665;2.8095,1.5101,-.0742;-3.2673,-.894,-1.4036;-2.7293,-1.777,-1.3132;2.7171,-.1649,.1316;-3.2081,-.6012,-2.3259;3.0026,2.7793,.6294;3.0005,3.499,-.0138;2.7263,-1.2606,1.1118;3.0106,-.8988,1.9607;-1.9072,-2.9901,-1.1118;-1.1671,-2.7042,-.5605;-2.6798,.8902,.828; 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 1629 GEPOL Volume 1059.3728 GEPOL Surface-area 796.0702 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16430246 671.28122326 -1453.44552572 -2407.28584592 953.84032020 -0.14549522 -1559.38087026 777.21656780 2.00636597 45.999985207477 45.999985207477 91.999970414955 -49.258382268883 -4.186658639035 -53.445040907918 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 -681.9957 -681.6794 -681.6205 -532.0816 -532.0700 -531.2490 -531.2452 -531.2107 -530.7032 -192.2046 -35.7455 -34.5261 -34.3247 -32.5198 -32.4481 -31.2139 -31.0930 -31.0115 -30.4292 -17.9106 -17.6945 -17.6371 -17.5902 -17.2328 -16.7126 -16.6924 -16.6821 -16.0879 -15.3193 -15.2338 -13.9822 -13.8371 -13.2003 -13.1133 -12.9928 -12.9428 -12.7995 -12.6005 -12.2325 -12.1637 -11.6411 -11.4081 -11.0976 -11.0188 -10.9619 -10.5372 2.8407 3.2795 3.8397 4.2825 4.7512 5.4299 5.6121 5.7540 6.3093 7.5695 7.8084 8.2245 8.5397 9.3034 9.6169 9.7773 10.2879 12.4678 12.6915 13.4072 14.8267 20.5585 21.5431 21.6833 21.9062 22.5032 23.2835 23.7492 24.0887 24.2340 24.4082 25.7552 25.9029 25.9978 26.0714 26.5656 27.0270 27.3032 27.8958 28.2830 28.6742 29.7879 29.9019 30.0897 30.7239 31.1047 31.4356 31.6843 31.7743 32.0261 32.2346 32.4646 32.9060 33.1267 33.4616 33.8388 34.3114 34.9990 35.3710 35.4354 36.2906 36.6343 37.2643 37.4016 38.5137 39.3071 40.1868 40.9085 42.3036 44.8166 45.8229 45.9351 46.2463 46.3983 46.5293 46.6668 47.2517 47.3026 47.3142 47.5733 47.6408 47.6831 48.0586 48.3821 48.5759 48.7112 48.9251 49.0666 49.1728 49.2768 49.7094 50.0704 51.2270 51.9367 52.3067 52.7328 53.9321 56.7348 62.2332 64.6405 64.6653 64.8166 65.4924 66.0798 67.7818 68.3521 70.4479 70.6878 71.8605 72.2114 72.2444 73.0265 76.1990 76.9617 78.4322 80.0036 82.9521 87.5607 88.6753 89.0621 270.5315 687.4453 688.0962 691.3448 694.1053 697.1269 697.2883 889.7670 890.9145 898.9472 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 0.711345 -0.406406 -0.396427 -0.419024 -0.771730 0.542671 0.518868 0.487729 0.490066 0.491257 -0.872762 0.519766 -0.856921 0.520105 0.520379 0.517480 -0.852616 0.492782 -0.855150 0.491623 -0.856963 0.487152 0.496776 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 4.2887 9.4064 9.3964 9.4190 8.7717 0.4573 0.4811 0.5123 0.5099 0.5087 8.8728 0.4802 8.8569 0.4799 0.4796 0.4825 8.8526 0.5072 8.8552 0.5084 8.8570 0.5128 0.5032 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 0.7113 -0.4064 -0.3964 -0.4190 -0.7717 0.5427 0.5189 0.4877 0.4901 0.4913 -0.8728 0.5198 -0.8569 0.5201 0.5204 0.5175 -0.8526 0.4928 -0.8552 0.4916 -0.8570 0.4872 0.4968 3.6451 0.9979 1.0051 0.9878 1.8779 0.7198 0.7535 0.7574 0.7484 0.7441 1.7366 0.7528 1.7518 0.7515 0.7510 0.7218 1.7364 0.7425 1.7342 0.7438 1.7298 0.7570 0.7346 3.6451 0.9979 1.0051 0.9878 1.8779 0.7198 0.7535 0.7574 0.7484 0.7441 1.7366 0.7528 1.7518 0.7515 0.7510 0.7218 1.7364 0.7425 1.7342 0.7438 1.7298 0.7570 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 0.9135 0.9644 0.8267 0.8564 0.1192 0.2553 0.7249 0.4578 0.6300 0.7301 0.7404 0.7448 0.5186 0.5203 0.2336 0.5215 0.7196 0.2294 0.2328 0.7430 0.7443 0.7321 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007909364 -782.101616561773 3.65803 -4.06280 -0.40477 -3.84119 3.39976 -0.44144 -2.73112 2.76080 0.02968 0.59966 1.52421 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:-.7311,.4761,.3406;-.5201,-.802,.8808;-.2165,1.431,1.2124;-.0577,.5495,-.91;-2.1441,.7259,.0527;-2.7904,-.1641,-.7744;1.665,.6195,-.8152;1.8017,-1.4989,1.2561;2.2364,2.9594,1.1603;-2.4118,-3.6005,-.559;2.6135,.6111,-.5519;2.7935,1.518,-.0719;-3.2649,-.89,-1.4078;-2.7254,-1.7727,-1.3239;2.6982,-.1562,.1477;-3.1979,-.5866,-2.3259;3.02,2.7919,.6207;3.0224,3.5024,-.0332;2.7286,-1.2591,1.1233;3.0067,-.8925,1.9719;-1.9143,-2.9927,-1.12;-1.17,-2.7129,-.5714;-2.6723,.8726,.8476; 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 671.5646811724 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 1.991e-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 0.022 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:-.7311,.4761,.3406;-.5201,-.802,.8808;-.2165,1.431,1.2124;-.0577,.5495,-.91;-2.1441,.7259,.0527;-2.7904,-.1641,-.7744;1.665,.6195,-.8152;1.8017,-1.4989,1.2561;2.2364,2.9594,1.1603;-2.4118,-3.6005,-.559;2.6135,.6111,-.5519;2.7935,1.518,-.0719;-3.2649,-.89,-1.4078;-2.7254,-1.7727,-1.3239;2.6982,-.1562,.1477;-3.1979,-.5866,-2.3259;3.02,2.7919,.6207;3.0224,3.5024,-.0332;2.7286,-1.2591,1.1233;3.0067,-.8925,1.9719;-1.9143,-2.9927,-1.12;-1.17,-2.7129,-.5714;-2.6723,.8726,.8476; 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 1629 GEPOL Volume 1058.4129 GEPOL Surface-area 796.5297 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16442786 671.56468117 -1453.72910903 -2407.85549577 954.12638674 -0.14528811 -1559.37225267 777.20782481 2.00637745 45.999991136988 45.999991136988 91.999982273976 -49.257478252766 -4.186626782602 -53.444105035369 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 -682.0171 -681.6918 -681.6224 -532.0741 -532.0707 -531.2418 -531.2396 -531.2088 -530.7102 -192.2239 -35.7474 -34.5345 -34.3266 -32.5060 -32.4554 -31.2024 -31.0910 -31.0021 -30.4286 -17.9130 -17.6981 -17.6395 -17.5943 -17.2460 -16.7129 -16.6985 -16.6885 -16.0885 -15.3225 -15.2307 -13.9712 -13.8225 -13.1996 -13.1057 -12.9911 -12.9338 -12.7954 -12.6029 -12.2453 -12.1685 -11.6490 -11.4134 -11.0965 -11.0185 -10.9564 -10.5416 2.8512 3.2837 3.8387 4.2750 4.7465 5.4416 5.6253 5.7690 6.3025 7.5348 7.8046 8.2256 8.5454 9.3128 9.6170 9.8129 10.2929 12.4722 12.6665 13.3645 14.8095 20.6068 21.5162 21.7287 21.8955 22.5147 23.2854 23.7242 24.1003 24.2028 24.4393 25.7272 25.8987 25.9940 26.0774 26.5508 27.0079 27.2930 27.8898 28.2930 28.6995 29.7654 29.9325 30.1214 30.7448 31.1285 31.4498 31.6862 31.7632 31.9858 32.2703 32.4656 32.9291 33.1528 33.4365 33.8265 34.2863 34.9407 35.3775 35.4472 36.2228 36.5976 37.2135 37.4771 38.4443 39.3236 40.1888 40.9077 42.3009 44.7901 45.7820 45.9461 46.2248 46.3890 46.5359 46.6632 47.2556 47.3039 47.3273 47.5780 47.6483 47.6811 48.0607 48.4041 48.5752 48.6908 48.8795 49.0316 49.1681 49.3125 49.7348 50.0875 51.2277 51.9538 52.3189 52.7692 54.0769 56.7484 62.2117 64.6353 64.6638 64.8278 65.4281 66.0702 67.6983 68.3582 70.4966 70.9065 71.8714 72.2183 72.2558 73.0129 76.1898 77.0064 78.3910 80.0255 82.9193 87.5639 88.6779 88.9758 270.4832 687.4607 688.0939 691.3445 694.1214 697.1706 697.3086 889.6957 890.9224 898.9606 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 0.713228 -0.406115 -0.396737 -0.421063 -0.771944 0.542750 0.520669 0.487647 0.490060 0.491335 -0.874389 0.519718 -0.856640 0.520222 0.520285 0.517384 -0.852790 0.492588 -0.855273 0.491514 -0.856921 0.487382 0.497090 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 4.2868 9.4061 9.3967 9.4211 8.7719 0.4573 0.4793 0.5124 0.5099 0.5087 8.8744 0.4803 8.8566 0.4798 0.4797 0.4826 8.8528 0.5074 8.8553 0.5085 8.8569 0.5126 0.5029 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 0.7132 -0.4061 -0.3967 -0.4211 -0.7719 0.5427 0.5207 0.4876 0.4901 0.4913 -0.8744 0.5197 -0.8566 0.5202 0.5203 0.5174 -0.8528 0.4926 -0.8553 0.4915 -0.8569 0.4874 0.4971 3.6431 0.9988 1.0048 0.9860 1.8777 0.7198 0.7521 0.7574 0.7481 0.7440 1.7340 0.7533 1.7524 0.7513 0.7514 0.7218 1.7361 0.7427 1.7340 0.7439 1.7297 0.7566 0.7344 3.6431 0.9988 1.0048 0.9860 1.8777 0.7198 0.7521 0.7574 0.7481 0.7440 1.7340 0.7533 1.7524 0.7513 0.7514 0.7218 1.7361 0.7427 1.7340 0.7439 1.7297 0.7566 0.7344 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9152 0.9644 0.8202 0.8569 0.1229 0.2550 0.7245 0.4580 0.6248 0.7303 0.7409 0.7447 0.5192 0.5206 0.2332 0.5215 0.7197 0.2291 0.2326 0.7431 0.7443 0.7323 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007919543 -782.101668193563 3.62316 -4.04346 -0.42030 -3.72608 3.32139 -0.40469 -2.62069 2.68769 0.06700 0.58729 1.49278 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:-.7332,.4789,.342;-.5233,-.8025,.8759;-.2229,1.4303,1.2191;-.056,.5607,-.904;-2.146,.7283,.0517;-2.7886,-.1643,-.775;1.665,.6199,-.8156;1.8021,-1.4977,1.2577;2.2389,2.957,1.1566;-2.412,-3.6017,-.5598;2.6134,.6109,-.5521;2.7952,1.5185,-.074;-3.2644,-.8902,-1.4077;-2.7287,-1.7751,-1.3213;2.6976,-.1552,.1485;-3.1951,-.5882,-2.326;3.0236,2.7904,.6199;3.027,3.5002,-.0347;2.7285,-1.2583,1.124;3.0097,-.8919,1.9715;-1.9145,-2.9935,-1.1202;-1.1697,-2.7132,-.5728;-2.6771,.866,.8459; 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 671.5193593999 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 1.985e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.028 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:-.7332,.4789,.342;-.5233,-.8025,.8759;-.2229,1.4303,1.2191;-.056,.5607,-.904;-2.146,.7283,.0517;-2.7886,-.1643,-.775;1.665,.6199,-.8156;1.8021,-1.4977,1.2577;2.2389,2.957,1.1566;-2.412,-3.6017,-.5598;2.6134,.6109,-.5521;2.7952,1.5185,-.074;-3.2644,-.8902,-1.4077;-2.7287,-1.7751,-1.3213;2.6976,-.1552,.1485;-3.1951,-.5882,-2.326;3.0236,2.7904,.6199;3.027,3.5002,-.0347;2.7285,-1.2583,1.124;3.0097,-.8919,1.9715;-1.9145,-2.9935,-1.1202;-1.1697,-2.7132,-.5728;-2.6771,.866,.8459; 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 1626 GEPOL Volume 1058.2944 GEPOL Surface-area 796.4721 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16446702 671.51935940 -1453.68382642 -2407.75860031 954.07477389 -0.14541111 -1559.38118430 777.21671728 2.00636598 45.999991631223 45.999991631223 91.999983262447 -49.258608089765 -4.186764911264 -53.445373001029 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 -682.0257 -681.6862 -681.6172 -532.0793 -532.0710 -531.2379 -531.2347 -531.2086 -530.7073 -192.2204 -35.7572 -34.5420 -34.3266 -32.5085 -32.4547 -31.2062 -31.0919 -31.0051 -30.4296 -17.9233 -17.6938 -17.6420 -17.5955 -17.2454 -16.7203 -16.7068 -16.6970 -16.0916 -15.3288 -15.2363 -13.9708 -13.8198 -13.1992 -13.1070 -12.9915 -12.9378 -12.7940 -12.6046 -12.2472 -12.1686 -11.6491 -11.4110 -11.0974 -11.0184 -10.9568 -10.5408 2.8532 3.2847 3.8413 4.2776 4.7508 5.4466 5.6291 5.7699 6.3049 7.5383 7.8106 8.2284 8.5507 9.3125 9.6141 9.8140 10.3012 12.4821 12.6655 13.3719 14.8191 20.6048 21.5359 21.7276 21.8888 22.5160 23.2837 23.7246 24.0948 24.2085 24.4438 25.7287 25.8949 25.9938 26.0770 26.5501 27.0072 27.2923 27.8933 28.2870 28.6897 29.7739 29.9281 30.1170 30.7440 31.1314 31.4425 31.6883 31.7676 31.9900 32.2664 32.4707 32.9220 33.1446 33.4287 33.8222 34.2961 34.9645 35.3827 35.4470 36.2307 36.5976 37.2203 37.4827 38.4578 39.3400 40.1746 40.8835 42.3063 44.8026 45.7925 45.9533 46.2293 46.3879 46.5380 46.6765 47.2594 47.3071 47.3308 47.5785 47.6446 47.6785 48.0667 48.4061 48.5854 48.7007 48.8954 49.0275 49.1676 49.3154 49.7424 50.0819 51.2260 51.9561 52.3278 52.7673 54.0492 56.7408 62.2100 64.6439 64.6707 64.8392 65.4582 66.1005 67.7047 68.3551 70.4952 70.9242 71.8903 72.2320 72.2734 73.0327 76.1972 77.0349 78.4106 80.0228 82.9324 87.5799 88.7239 88.9666 270.5077 687.4659 688.0984 691.3516 694.1102 697.1715 697.3195 889.7275 890.9281 898.9720 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 0.711976 -0.406491 -0.396091 -0.419654 -0.771953 0.542733 0.520742 0.487636 0.490025 0.491371 -0.874737 0.519743 -0.856854 0.520157 0.520344 0.517363 -0.852577 0.492605 -0.855248 0.491506 -0.856978 0.487344 0.497038 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 4.2880 9.4065 9.3961 9.4197 8.7720 0.4573 0.4793 0.5124 0.5100 0.5086 8.8747 0.4803 8.8569 0.4798 0.4797 0.4826 8.8526 0.5074 8.8552 0.5085 8.8570 0.5127 0.5030 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 0.7120 -0.4065 -0.3961 -0.4197 -0.7720 0.5427 0.5207 0.4876 0.4900 0.4914 -0.8747 0.5197 -0.8569 0.5202 0.5203 0.5174 -0.8526 0.4926 -0.8552 0.4915 -0.8570 0.4873 0.4970 3.6447 0.9982 1.0055 0.9877 1.8777 0.7197 0.7520 0.7574 0.7481 0.7440 1.7334 0.7533 1.7520 0.7514 0.7513 0.7218 1.7364 0.7427 1.7339 0.7439 1.7297 0.7567 0.7344 3.6447 0.9982 1.0055 0.9877 1.8777 0.7197 0.7520 0.7574 0.7481 0.7440 1.7334 0.7533 1.7520 0.7514 0.7513 0.7218 1.7364 0.7427 1.7339 0.7439 1.7297 0.7567 0.7344 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9146 0.9655 0.8221 0.8563 0.1230 0.2555 0.7246 0.4575 0.6247 0.7304 0.7410 0.7446 0.5189 0.5206 0.2335 0.5215 0.7197 0.2293 0.2325 0.7431 0.7443 0.7322 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007916570 -782.101695243940 3.64663 -4.05507 -0.40844 -3.76044 3.33973 -0.42071 -2.64272 2.69926 0.05653 0.58908 1.49733 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:-.7365,.48,.3446;-.5249,-.8031,.8748;-.2278,1.4331,1.2199;-.0608,.5652,-.9003;-2.1504,.7254,.0574;-2.7927,-.1657,-.7713;1.6509,.6223,-.809;1.808,-1.5065,1.2645;2.2608,2.9727,1.1555;-2.4193,-3.6031,-.5666;2.6005,.6119,-.5489;2.7905,1.5199,-.076;-3.2613,-.8907,-1.4117;-2.7255,-1.7755,-1.3263;2.6889,-.1522,.152;-3.1845,-.5825,-2.3276;3.0381,2.7924,.6111;3.0449,3.499,-.0467;2.7311,-1.2545,1.1305;3.0104,-.886,1.9778;-1.9177,-2.9981,-1.1266;-1.171,-2.7211,-.5807;-2.6822,.8466,.8533; 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 671.3358622316 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 1.993e-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 0.015 sec Total time needed 0.021 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:-.7365,.48,.3446;-.5249,-.8031,.8748;-.2278,1.4331,1.2199;-.0608,.5652,-.9003;-2.1504,.7254,.0574;-2.7927,-.1657,-.7713;1.6509,.6223,-.809;1.808,-1.5065,1.2645;2.2608,2.9727,1.1555;-2.4193,-3.6031,-.5666;2.6005,.6119,-.5489;2.7905,1.5199,-.076;-3.2613,-.8907,-1.4117;-2.7255,-1.7755,-1.3263;2.6889,-.1522,.152;-3.1845,-.5825,-2.3276;3.0381,2.7924,.6111;3.0449,3.499,-.0467;2.7311,-1.2545,1.1305;3.0104,-.886,1.9778;-1.9177,-2.9981,-1.1266;-1.171,-2.7211,-.5807;-2.6822,.8466,.8533; 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 1626 GEPOL Volume 1058.0742 GEPOL Surface-area 797.4609 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16446654 671.33586223 -1453.50032877 -2407.40715158 953.90682281 -0.14547141 -1559.38406978 777.21960325 2.00636225 45.999996235786 45.999996235786 91.999992471572 -49.259141272090 -4.186863317101 -53.446004589191 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 -682.0364 -681.6824 -681.6184 -532.0689 -532.0688 -531.2378 -531.2287 -531.2063 -530.7057 -192.2161 -35.7692 -34.5510 -34.3284 -32.5029 -32.4483 -31.1977 -31.0925 -30.9982 -30.4334 -17.9410 -17.6803 -17.6429 -17.5971 -17.2463 -16.7160 -16.7119 -16.7012 -16.0941 -15.3360 -15.2445 -13.9673 -13.8118 -13.1957 -13.1070 -12.9887 -12.9380 -12.7899 -12.6048 -12.2492 -12.1732 -11.6523 -11.4094 -11.0945 -11.0183 -10.9531 -10.5379 2.8589 3.2845 3.8385 4.2764 4.7533 5.4575 5.6369 5.7730 6.2986 7.5176 7.8076 8.2266 8.5589 9.3225 9.6208 9.8323 10.2818 12.4940 12.6602 13.3670 14.8220 20.6223 21.5528 21.7316 21.8782 22.5191 23.2707 23.7131 24.0875 24.1998 24.4580 25.7174 25.8916 25.9975 26.0850 26.5458 26.9905 27.2854 27.8929 28.2870 28.6855 29.7848 29.9465 30.1318 30.7614 31.1425 31.4423 31.6864 31.7637 31.9737 32.2654 32.4713 32.9205 33.1436 33.4066 33.8176 34.3040 34.9709 35.3799 35.4541 36.1782 36.5803 37.1947 37.5061 38.4122 39.3430 40.1328 40.8621 42.3068 44.8261 45.8016 45.9592 46.2166 46.3847 46.5492 46.7036 47.2616 47.3171 47.3463 47.5833 47.6480 47.6804 48.0646 48.4135 48.5959 48.6987 48.8967 48.9911 49.1685 49.3294 49.7586 50.0836 51.2319 51.9597 52.3374 52.7797 54.0437 56.7537 62.2068 64.6440 64.6713 64.8427 65.4802 66.1672 67.6796 68.3388 70.4910 71.0603 71.8811 72.2376 72.2796 73.0559 76.2156 77.1082 78.4315 79.9851 82.9513 87.5999 88.7357 88.9595 270.5383 687.4630 688.0869 691.3375 694.1246 697.1861 697.3135 889.7642 890.9163 898.9800 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 0.710675 -0.406961 -0.395635 -0.418521 -0.771583 0.542432 0.521366 0.487587 0.490254 0.491428 -0.875298 0.519821 -0.856952 0.520189 0.520361 0.517280 -0.852670 0.492520 -0.855377 0.491472 -0.856859 0.487427 0.497043 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 4.2893 9.4070 9.3956 9.4185 8.7716 0.4576 0.4786 0.5124 0.5097 0.5086 8.8753 0.4802 8.8570 0.4798 0.4796 0.4827 8.8527 0.5075 8.8554 0.5085 8.8569 0.5126 0.5030 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 0.7107 -0.4070 -0.3956 -0.4185 -0.7716 0.5424 0.5214 0.4876 0.4903 0.4914 -0.8753 0.5198 -0.8570 0.5202 0.5204 0.5173 -0.8527 0.4925 -0.8554 0.4915 -0.8569 0.4874 0.4970 3.6466 0.9974 1.0060 0.9893 1.8782 0.7201 0.7516 0.7572 0.7476 0.7439 1.7326 0.7533 1.7517 0.7514 0.7515 0.7219 1.7362 0.7427 1.7335 0.7440 1.7298 0.7565 0.7342 3.6466 0.9974 1.0060 0.9893 1.8782 0.7201 0.7516 0.7572 0.7476 0.7439 1.7326 0.7533 1.7517 0.7514 0.7515 0.7219 1.7362 0.7427 1.7335 0.7440 1.7298 0.7565 0.7342 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9151 0.9667 0.8223 0.8561 0.1244 0.2563 0.7246 0.4572 0.6227 0.7310 0.7412 0.7445 0.5190 0.5213 0.2333 0.5213 0.7198 0.2294 0.2318 0.7431 0.7443 0.7325 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007907628 -782.101719141941 3.68564 -4.07638 -0.39074 -3.77926 3.35205 -0.42722 -2.65150 2.71197 0.06047 0.58211 1.47961 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:-.7425,.483,.3519;-.5294,-.8024,.8764;-.2377,1.4335,1.2317;-.0645,.5738,-.8907;-2.1568,.7257,.0627;-2.7864,-.1675,-.7735;1.6427,.6259,-.8036;1.813,-1.5098,1.272;2.2753,2.9813,1.1478;-2.4247,-3.6061,-.5724;2.5941,.6121,-.5492;2.7914,1.519,-.0775;-3.2574,-.8897,-1.4159;-2.725,-1.7767,-1.3313;2.6849,-.1515,.1512;-3.1764,-.5795,-2.3305;3.0494,2.7927,.6024;3.0604,3.4973,-.0574;2.7332,-1.2506,1.1351;3.0125,-.88,1.9814;-1.9219,-3.0024,-1.1326;-1.1734,-2.7283,-.5876;-2.6915,.8295,.8595; 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 670.9458938486 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 1.981e-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:-.7425,.483,.3519;-.5294,-.8024,.8764;-.2377,1.4335,1.2317;-.0645,.5738,-.8907;-2.1568,.7257,.0627;-2.7864,-.1675,-.7735;1.6427,.6259,-.8036;1.813,-1.5098,1.272;2.2753,2.9813,1.1478;-2.4247,-3.6061,-.5724;2.5941,.6121,-.5492;2.7914,1.519,-.0775;-3.2574,-.8897,-1.4159;-2.725,-1.7767,-1.3313;2.6849,-.1515,.1512;-3.1764,-.5795,-2.3305;3.0494,2.7927,.6024;3.0604,3.4973,-.0574;2.7332,-1.2506,1.1351;3.0125,-.88,1.9814;-1.9219,-3.0024,-1.1326;-1.1734,-2.7283,-.5876;-2.6915,.8295,.8595; 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 1627 GEPOL Volume 1058.4027 GEPOL Surface-area 798.5859 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16440680 670.94589385 -1453.11030064 -2406.63826387 953.52796323 -0.14567372 -1559.38732301 777.22291622 2.00635788 46.000000000260 46.000000000260 92.000000000521 -49.259591638343 -4.186894502217 -53.446486140559 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 -682.0446 -681.6740 -681.6187 -532.0683 -532.0681 -531.2342 -531.2226 -531.2073 -530.7111 -192.2140 -35.7739 -34.5556 -34.3249 -32.5022 -32.4488 -31.1973 -31.0933 -30.9980 -30.4349 -17.9490 -17.6748 -17.6423 -17.5985 -17.2444 -16.7165 -16.7126 -16.7004 -16.0936 -15.3350 -15.2479 -13.9675 -13.8112 -13.1960 -13.1080 -12.9882 -12.9395 -12.7876 -12.6077 -12.2470 -12.1753 -11.6512 -11.4125 -11.0934 -11.0182 -10.9509 -10.5398 2.8616 3.2827 3.8391 4.2730 4.7539 5.4630 5.6404 5.7750 6.2896 7.5121 7.8016 8.2238 8.5606 9.3211 9.6181 9.8360 10.3078 12.4926 12.6500 13.3644 14.8234 20.6287 21.5737 21.7267 21.8702 22.5144 23.2663 23.7045 24.0743 24.2045 24.4628 25.7170 25.8945 26.0058 26.0881 26.5437 26.9847 27.2779 27.8911 28.2809 28.6789 29.7843 29.9469 30.1359 30.7708 31.1359 31.4463 31.6870 31.7640 31.9663 32.2548 32.4711 32.9041 33.1405 33.3941 33.8177 34.3102 34.9836 35.3905 35.4754 36.1493 36.5698 37.1908 37.4993 38.3685 39.3305 40.1005 40.8200 42.3133 44.8321 45.8155 45.9592 46.2248 46.3826 46.5323 46.7156 47.2584 47.3213 47.3575 47.5869 47.6482 47.6800 48.0629 48.4052 48.5971 48.7029 48.8994 48.9579 49.1762 49.3362 49.7563 50.0798 51.2262 51.9618 52.3426 52.7836 54.0232 56.7479 62.1976 64.6449 64.6743 64.8524 65.4781 66.2339 67.6468 68.3602 70.5023 71.1224 71.8887 72.2364 72.2824 73.0351 76.2256 77.1574 78.4456 79.9641 82.9451 87.5892 88.7381 88.9711 270.5323 687.4636 688.0835 691.3265 694.1104 697.1963 697.3466 889.7841 890.9210 898.9767 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 0.710201 -0.407304 -0.395241 -0.418116 -0.771692 0.542587 0.521597 0.487509 0.490340 0.491464 -0.875664 0.519891 -0.857137 0.520130 0.520387 0.517165 -0.852531 0.492515 -0.855345 0.491374 -0.856722 0.487458 0.497132 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 4.2898 9.4073 9.3952 9.4181 8.7717 0.4574 0.4784 0.5125 0.5097 0.5085 8.8757 0.4801 8.8571 0.4799 0.4796 0.4828 8.8525 0.5075 8.8553 0.5086 8.8567 0.5125 0.5029 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 0.7102 -0.4073 -0.3952 -0.4181 -0.7717 0.5426 0.5216 0.4875 0.4903 0.4915 -0.8757 0.5199 -0.8571 0.5201 0.5204 0.5172 -0.8525 0.4925 -0.8553 0.4914 -0.8567 0.4875 0.4971 3.6474 0.9966 1.0065 0.9898 1.8783 0.7198 0.7514 0.7570 0.7473 0.7439 1.7322 0.7532 1.7515 0.7515 0.7515 0.7220 1.7363 0.7427 1.7333 0.7441 1.7300 0.7562 0.7341 3.6474 0.9966 1.0065 0.9898 1.8783 0.7198 0.7514 0.7570 0.7473 0.7439 1.7322 0.7532 1.7515 0.7515 0.7515 0.7220 1.7363 0.7427 1.7333 0.7441 1.7300 0.7562 0.7341 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9157 0.9679 0.8220 0.8557 0.1251 0.2567 0.7246 0.4565 0.6218 0.7316 0.7414 0.7445 0.5189 0.5220 0.2333 0.5214 0.7200 0.2294 0.2312 0.7431 0.7444 0.7329 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007894974 -782.101735549788 3.74775 -4.11016 -0.36240 -3.81503 3.37033 -0.44470 -2.71505 2.75851 0.04346 0.57531 1.46233 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:-.7425,.483,.3519;-.5294,-.8024,.8764;-.2377,1.4335,1.2317;-.0645,.5738,-.8907;-2.1568,.7257,.0627;-2.7864,-.1675,-.7735;1.6427,.6259,-.8036;1.813,-1.5098,1.272;2.2753,2.9813,1.1478;-2.4247,-3.6061,-.5724;2.5941,.6121,-.5492;2.7914,1.519,-.0775;-3.2574,-.8897,-1.4159;-2.725,-1.7767,-1.3313;2.6849,-.1515,.1512;-3.1764,-.5795,-2.3305;3.0494,2.7927,.6024;3.0604,3.4973,-.0574;2.7332,-1.2506,1.1351;3.0125,-.88,1.9814;-1.9219,-3.0024,-1.1326;-1.1734,-2.7283,-.5876;-2.6915,.8295,.8595; 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 670.9458938486 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 1.981e-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 0.136 sec Total time needed 0.144 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:-.7425,.483,.3519;-.5294,-.8024,.8764;-.2377,1.4335,1.2317;-.0645,.5738,-.8907;-2.1568,.7257,.0627;-2.7864,-.1675,-.7735;1.6427,.6259,-.8036;1.813,-1.5098,1.272;2.2753,2.9813,1.1478;-2.4247,-3.6061,-.5724;2.5941,.6121,-.5492;2.7914,1.519,-.0775;-3.2574,-.8897,-1.4159;-2.725,-1.7767,-1.3313;2.6849,-.1515,.1512;-3.1764,-.5795,-2.3305;3.0494,2.7927,.6024;3.0604,3.4973,-.0574;2.7332,-1.2506,1.1351;3.0125,-.88,1.9814;-1.9219,-3.0024,-1.1326;-1.1734,-2.7283,-.5876;-2.6915,.8295,.8595; 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 1627 GEPOL Volume 1058.4027 GEPOL Surface-area 798.5859 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16440533 670.94589385 -1453.11029918 -2406.63833991 953.52804073 -0.14567375 -1559.38725359 777.22284826 2.00635797 46.000000000206 46.000000000206 92.000000000412 -49.259589546716 -4.186894633256 -53.446484179972 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 -682.0505 -681.6662 -681.6194 -532.0712 -532.0675 -531.2340 -531.2235 -531.2075 -530.7101 -192.2154 -35.7744 -34.5566 -34.3234 -32.5030 -32.4487 -31.1973 -31.0934 -30.9982 -30.4348 -17.9496 -17.6749 -17.6428 -17.5985 -17.2447 -16.7165 -16.7126 -16.7005 -16.0934 -15.3347 -15.2485 -13.9677 -13.8113 -13.1956 -13.1083 -12.9885 -12.9398 -12.7877 -12.6080 -12.2473 -12.1753 -11.6507 -11.4121 -11.0936 -11.0182 -10.9512 -10.5394 2.8616 3.2827 3.8391 4.2730 4.7540 5.4628 5.6403 5.7751 6.2896 7.5120 7.8014 8.2236 8.5603 9.3210 9.6178 9.8357 10.3077 12.4922 12.6495 13.3639 14.8231 20.6286 21.5737 21.7265 21.8702 22.5141 23.2662 23.7046 24.0742 24.2044 24.4627 25.7169 25.8944 26.0057 26.0881 26.5438 26.9847 27.2778 27.8913 28.2808 28.6788 29.7844 29.9469 30.1359 30.7707 31.1360 31.4461 31.6868 31.7640 31.9661 32.2547 32.4712 32.9037 33.1404 33.3941 33.8171 34.3100 34.9834 35.3906 35.4752 36.1493 36.5698 37.1908 37.4990 38.3690 39.3306 40.1010 40.8205 42.3125 44.8321 45.8152 45.9587 46.2247 46.3824 46.5322 46.7154 47.2583 47.3213 47.3573 47.5868 47.6481 47.6800 48.0627 48.4052 48.5971 48.7028 48.8991 48.9579 49.1761 49.3360 49.7559 50.0798 51.2264 51.9619 52.3421 52.7835 54.0229 56.7479 62.1973 64.6449 64.6742 64.8524 65.4776 66.2334 67.6465 68.3602 70.5019 71.1218 71.8887 72.2363 72.2822 73.0348 76.2255 77.1568 78.4452 79.9640 82.9447 87.5889 88.7376 88.9709 270.5311 687.4630 688.0836 691.3262 694.1109 697.1947 697.3468 889.7829 890.9221 898.9776 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 0.710150 -0.407226 -0.395239 -0.418162 -0.771676 0.542587 0.521617 0.487510 0.490338 0.491466 -0.875703 0.519903 -0.857127 0.520130 0.520399 0.517160 -0.852525 0.492517 -0.855353 0.491376 -0.856725 0.487456 0.497126 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 4.2898 9.4072 9.3952 9.4182 8.7717 0.4574 0.4784 0.5125 0.5097 0.5085 8.8757 0.4801 8.8571 0.4799 0.4796 0.4828 8.8525 0.5075 8.8554 0.5086 8.8567 0.5125 0.5029 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 0.7102 -0.4072 -0.3952 -0.4182 -0.7717 0.5426 0.5216 0.4875 0.4903 0.4915 -0.8757 0.5199 -0.8571 0.5201 0.5204 0.5172 -0.8525 0.4925 -0.8554 0.4914 -0.8567 0.4875 0.4971 3.6474 0.9968 1.0065 0.9897 1.8783 0.7198 0.7514 0.7570 0.7473 0.7439 1.7322 0.7532 1.7515 0.7515 0.7515 0.7220 1.7364 0.7427 1.7333 0.7441 1.7300 0.7562 0.7341 3.6474 0.9968 1.0065 0.9897 1.8783 0.7198 0.7514 0.7570 0.7473 0.7439 1.7322 0.7532 1.7515 0.7515 0.7515 0.7220 1.7364 0.7427 1.7333 0.7441 1.7300 0.7562 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9158 0.9679 0.8220 0.8557 0.1251 0.2567 0.7246 0.4565 0.6218 0.7316 0.7414 0.7445 0.5189 0.5220 0.2333 0.5214 0.7200 0.2294 0.2312 0.7431 0.7444 0.7329 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007894974 -782.101734083441 3.74775 -4.11027 -0.36251 -3.81503 3.37035 -0.44468 -2.71505 2.75860 0.04354 0.57538 1.46249