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:-.2698,-.2565,-.8087;.1379,-1.2138,.1198;-.9018,.8036,-.1599;.8778,.2445,-1.4794;-1.1476,-.9213,-1.7738;-2.2464,-1.5472,-1.2288;2.2059,.8192,-.562;1.9132,-1.0241,1.7844;3.3349,3.464,1.6781;-3.1397,.0581,1.2814;2.9605,1.0315,.0316;2.8574,1.9981,.3976;-3.0865,-2.0383,-.7766;-3.3935,-1.4743,.0413;2.9201,.3529,.8156;-2.7847,-2.8952,-.4416;2.7411,3.3675,.9259;3.0724,3.991,.2643;2.7951,-.6467,1.8966;3.3996,-1.3717,1.6979;-3.7939,-.6452,1.1881;-4.6141,-.1918,.9606;-1.4495,-.3462,-2.4882; 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 653.3733909265 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 0.009 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:-.2698,-.2565,-.8087;.1379,-1.2138,.1198;-.9018,.8036,-.1599;.8778,.2445,-1.4794;-1.1476,-.9213,-1.7738;-2.2464,-1.5472,-1.2288;2.2059,.8192,-.562;1.9132,-1.0241,1.7844;3.3349,3.464,1.6781;-3.1397,.0581,1.2814;2.9605,1.0315,.0316;2.8574,1.9981,.3976;-3.0865,-2.0383,-.7766;-3.3935,-1.4743,.0413;2.9201,.3529,.8156;-2.7847,-2.8952,-.4416;2.7411,3.3675,.9259;3.0724,3.991,.2643;2.7951,-.6467,1.8966;3.3996,-1.3717,1.6979;-3.7939,-.6452,1.1881;-4.6141,-.1918,.9606;-1.4495,-.3462,-2.4882; 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 1062.3165 GEPOL Surface-area 807.2618 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16263940 653.37339093 -1435.53603032 -2372.84640637 937.31037605 -0.14354926 -1559.40227573 777.23963633 2.00633396 46.000008633916 46.000008633916 92.000017267832 -49.263454929666 -4.186862246779 -53.450317176445 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 -681.9931 -681.6288 -681.5739 -532.0564 -532.0478 -531.2161 -531.2081 -531.2019 -530.6806 -192.1683 -35.7369 -34.4990 -34.3122 -32.4779 -32.4429 -31.1765 -31.1073 -30.9829 -30.4029 -17.9846 -17.6928 -17.5995 -17.5584 -17.3677 -16.7270 -16.7061 -16.6972 -16.1265 -15.3475 -15.1871 -13.9758 -13.7960 -13.2008 -13.1042 -13.0027 -12.8018 -12.6568 -12.4505 -12.2106 -12.0541 -11.6168 -11.4269 -11.2082 -11.0315 -10.9097 -10.5353 3.0170 3.2832 3.8187 4.2428 4.7181 5.4377 5.6773 5.8762 5.9745 7.4664 7.8772 8.1122 8.4527 9.4073 9.7134 9.8931 10.3199 12.5720 12.8812 13.0188 14.8815 20.5988 21.5771 21.7852 22.3688 22.6089 23.3493 23.7241 24.0162 24.3048 24.6979 24.9788 25.8410 25.9428 26.0137 26.3373 26.6630 27.4287 27.9610 28.2337 28.8552 29.5299 30.0245 30.5684 31.0321 31.3108 31.4753 31.5624 31.6888 31.9734 32.2145 32.3825 32.6977 33.1278 33.3144 33.8281 33.9206 34.9650 35.3175 35.6545 35.7189 36.0804 36.8552 37.6323 38.1115 39.1912 39.7710 40.7297 42.7259 44.8064 45.8953 46.0211 46.2611 46.3513 46.6799 46.8204 47.2447 47.3518 47.4759 47.6187 47.6586 47.6771 48.0665 48.2514 48.5746 48.6751 48.7739 48.9190 49.2097 49.7122 50.0090 50.5128 51.3424 51.7227 52.0206 52.8335 53.5533 56.4031 62.0978 64.6483 64.6949 64.9517 65.9267 66.2335 67.2279 68.2791 70.2556 71.7226 71.9096 72.2559 72.3386 73.2856 76.5279 77.1531 78.4952 79.9279 82.8624 87.2602 88.8002 89.0258 270.4173 687.4802 687.9513 691.1809 694.1464 697.1746 697.4474 890.3007 890.3998 898.6152 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 0.709074 -0.402863 -0.398910 -0.417991 -0.772695 0.544421 0.525009 0.486064 0.491788 0.490372 -0.882587 0.522198 -0.857893 0.521943 0.519766 0.516365 -0.853409 0.492274 -0.856500 0.491418 -0.855122 0.492155 0.495126 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 4.2909 9.4029 9.3989 9.4180 8.7727 0.4556 0.4750 0.5139 0.5082 0.5096 8.8826 0.4778 8.8579 0.4781 0.4802 0.4836 8.8534 0.5077 8.8565 0.5086 8.8551 0.5078 0.5049 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 0.7091 -0.4029 -0.3989 -0.4180 -0.7727 0.5444 0.5250 0.4861 0.4918 0.4904 -0.8826 0.5222 -0.8579 0.5219 0.5198 0.5164 -0.8534 0.4923 -0.8565 0.4914 -0.8551 0.4922 0.4951 3.6487 0.9937 1.0065 0.9919 1.8767 0.7178 0.7487 0.7590 0.7433 0.7493 1.7194 0.7514 1.7502 0.7491 0.7533 0.7227 1.7346 0.7430 1.7312 0.7439 1.7320 0.7431 0.7371 3.6487 0.9937 1.0065 0.9919 1.8767 0.7178 0.7487 0.7590 0.7433 0.7493 1.7194 0.7514 1.7502 0.7491 0.7533 0.7227 1.7346 0.7430 1.7312 0.7439 1.7320 0.7431 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9328 0.9627 0.8247 0.8502 0.1270 0.2586 0.7268 0.4534 0.6147 0.7322 0.7435 0.7376 0.5188 0.5215 0.2321 0.5184 0.7208 0.2298 0.2324 0.7432 0.7444 0.7435 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 -0.007430960 -782.100920410102 1.61546 -1.29226 0.32320 2.15364 -1.31550 0.83814 6.45244 -5.24843 1.20401 1.50219 3.81827 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:-.2696,-.2509,-.7987;.1425,-1.2048,.1307;-.9072,.8064,-.1492;.8732,.2584,-1.4743;-1.1458,-.9176,-1.7638;-2.2403,-1.5592,-1.2271;2.2101,.8205,-.5652;1.915,-1.0267,1.779;3.3335,3.4613,1.6731;-3.1357,.0545,1.2716;2.9643,1.0322,.0297;2.8535,1.9965,.3997;-3.089,-2.0422,-.7803;-3.3934,-1.4758,.0367;2.924,.3495,.8108;-2.7963,-2.9028,-.445;2.7354,3.3666,.9219;3.0719,3.9827,.2595;2.7956,-.6471,1.8934;3.4017,-1.3729,1.7007;-3.7951,-.6449,1.1824;-4.6127,-.1855,.9549;-1.4472,-.3402,-2.4764; 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 653.5180640332 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 0.005 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:-.2696,-.2509,-.7987;.1425,-1.2048,.1307;-.9072,.8064,-.1492;.8732,.2584,-1.4743;-1.1458,-.9176,-1.7638;-2.2403,-1.5592,-1.2271;2.2101,.8205,-.5652;1.915,-1.0267,1.779;3.3335,3.4613,1.6731;-3.1357,.0545,1.2716;2.9643,1.0322,.0297;2.8535,1.9965,.3997;-3.089,-2.0422,-.7803;-3.3934,-1.4758,.0367;2.924,.3495,.8108;-2.7963,-2.9028,-.445;2.7354,3.3666,.9219;3.0719,3.9827,.2595;2.7956,-.6471,1.8934;3.4017,-1.3729,1.7007;-3.7951,-.6449,1.1824;-4.6127,-.1855,.9549;-1.4472,-.3402,-2.4764; 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 1625 GEPOL Volume 1062.0800 GEPOL Surface-area 806.6036 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16283808 653.51806403 -1435.68090211 -2373.12364365 937.44274153 -0.14350430 -1559.39550209 777.23266401 2.00634324 46.000011253547 46.000011253547 92.000022507094 -49.262463201629 -4.186801051852 -53.449264253481 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 -681.9930 -681.6486 -681.5692 -532.0482 -532.0479 -531.2159 -531.2134 -531.2054 -530.6915 -192.1760 -35.7340 -34.5047 -34.3130 -32.4739 -32.4364 -31.1837 -31.1007 -30.9871 -30.4080 -17.9761 -17.6885 -17.5952 -17.5493 -17.3643 -16.7170 -16.7015 -16.6971 -16.1218 -15.3453 -15.1910 -13.9802 -13.8008 -13.1993 -13.1082 -13.0067 -12.8102 -12.6594 -12.4551 -12.2129 -12.0669 -11.6220 -11.4313 -11.2112 -11.0301 -10.9101 -10.5326 3.0160 3.2835 3.8228 4.2417 4.7146 5.4409 5.6754 5.8759 5.9754 7.4520 7.8893 8.1161 8.4573 9.4159 9.7081 9.8774 10.3016 12.5723 12.8594 13.0133 14.8648 20.5917 21.6035 21.7602 22.3589 22.6145 23.3368 23.7189 24.0253 24.2995 24.6955 24.9836 25.8386 25.9559 26.0096 26.3450 26.6518 27.4314 27.9676 28.2275 28.8654 29.5367 30.0040 30.5465 31.0304 31.2924 31.4829 31.5621 31.6964 31.9695 32.2090 32.3976 32.7184 33.1128 33.3112 33.8194 33.9430 34.9548 35.3309 35.6675 35.7235 36.1121 36.8686 37.6293 38.1276 39.2270 39.7134 40.7767 42.7319 44.8206 45.8915 46.0044 46.2614 46.3542 46.6434 46.8274 47.2401 47.3407 47.4649 47.6218 47.6626 47.6738 48.0609 48.2508 48.5689 48.6711 48.7653 48.8783 49.1952 49.7092 50.0132 50.4969 51.3067 51.7484 52.0021 52.8174 53.5494 56.3934 62.0693 64.6509 64.6825 64.9578 65.9336 66.2275 67.2400 68.3011 70.2275 71.7181 71.9191 72.2332 72.3468 73.2220 76.4924 77.1855 78.5142 79.9473 82.8400 87.2464 88.8025 88.9643 270.3987 687.4909 687.9481 691.2004 694.1456 697.1801 697.4408 890.2670 890.3956 898.5972 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 0.710449 -0.402297 -0.399277 -0.418780 -0.772789 0.544300 0.524521 0.486003 0.492024 0.490179 -0.882431 0.522032 -0.857683 0.521722 0.519705 0.516405 -0.853178 0.492049 -0.856680 0.491451 -0.855155 0.492155 0.495274 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 4.2896 9.4023 9.3993 9.4188 8.7728 0.4557 0.4755 0.5140 0.5080 0.5098 8.8824 0.4780 8.8577 0.4783 0.4803 0.4836 8.8532 0.5080 8.8567 0.5085 8.8552 0.5078 0.5047 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 0.7104 -0.4023 -0.3993 -0.4188 -0.7728 0.5443 0.5245 0.4860 0.4920 0.4902 -0.8824 0.5220 -0.8577 0.5217 0.5197 0.5164 -0.8532 0.4920 -0.8567 0.4915 -0.8552 0.4922 0.4953 3.6466 0.9949 1.0059 0.9909 1.8764 0.7179 0.7493 0.7593 0.7431 0.7497 1.7197 0.7514 1.7507 0.7494 0.7534 0.7226 1.7350 0.7432 1.7311 0.7439 1.7320 0.7432 0.7369 3.6466 0.9949 1.0059 0.9909 1.8764 0.7179 0.7493 0.7593 0.7431 0.7497 1.7197 0.7514 1.7507 0.7494 0.7534 0.7226 1.7350 0.7432 1.7311 0.7439 1.7320 0.7432 0.7369 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9330 0.9617 0.8234 0.8505 0.1272 0.2579 0.7267 0.4541 0.6151 0.7318 0.7434 0.7374 0.5186 0.5214 0.2323 0.5186 0.7208 0.2298 0.2326 0.7434 0.7445 0.7436 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 -0.007437248 -782.101036034204 1.63565 -1.29509 0.34056 2.07155 -1.28173 0.78982 6.37136 -5.19022 1.18114 1.46112 3.71388 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:-.2691,-.2412,-.781;.152,-1.1893,.1491;-.9121,.8132,-.1298;.8667,.279,-1.4645;-1.1425,-.9136,-1.7448;-2.2374,-1.5619,-1.2186;2.2151,.8182,-.5672;1.9198,-1.0313,1.7728;3.3298,3.4545,1.6644;-3.1327,.0487,1.2536;2.9718,1.0283,.0259;2.8585,1.9958,.3877;-3.0924,-2.0494,-.7867;-3.4019,-1.4836,.0285;2.9238,.3513,.8123;-2.8043,-2.9123,-.4516;2.7269,3.3604,.9152;3.0643,3.9744,.2538;2.7994,-.6501,1.8892;3.4061,-1.3762,1.6982;-3.7993,-.6454,1.1712;-4.6127,-.1777,.9427;-1.4413,-.3337,-2.456; 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 653.8145294681 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 1.989e-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:-.2691,-.2412,-.781;.152,-1.1893,.1491;-.9121,.8132,-.1298;.8667,.279,-1.4645;-1.1425,-.9136,-1.7448;-2.2374,-1.5619,-1.2186;2.2151,.8182,-.5672;1.9198,-1.0313,1.7728;3.3298,3.4545,1.6644;-3.1327,.0487,1.2536;2.9718,1.0283,.0259;2.8585,1.9958,.3877;-3.0924,-2.0494,-.7867;-3.4019,-1.4836,.0285;2.9238,.3513,.8123;-2.8043,-2.9123,-.4516;2.7269,3.3604,.9152;3.0643,3.9744,.2538;2.7994,-.6501,1.8892;3.4061,-1.3762,1.6982;-3.7993,-.6454,1.1712;-4.6127,-.1777,.9427;-1.4413,-.3337,-2.456; 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 1628 GEPOL Volume 1061.2348 GEPOL Surface-area 805.3858 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16306116 653.81452947 -1435.97759063 -2373.69154776 937.71395713 -0.14353442 -1559.39235084 777.22928968 2.00634790 46.000020673233 46.000020673233 92.000041346466 -49.261631457227 -4.186787967144 -53.448419424371 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 -681.9994 -681.6666 -681.5726 -532.0571 -532.0443 -531.2216 -531.2199 -531.2049 -530.6998 -192.1929 -35.7342 -34.5138 -34.3161 -32.4703 -32.4355 -31.1914 -31.0964 -30.9903 -30.4205 -17.9644 -17.6832 -17.5981 -17.5373 -17.3580 -16.7050 -16.6952 -16.6921 -16.1192 -15.3441 -15.1962 -13.9917 -13.8137 -13.2017 -13.1160 -13.0123 -12.8217 -12.6668 -12.4604 -12.2167 -12.0822 -11.6302 -11.4400 -11.2133 -11.0293 -10.9101 -10.5398 3.0139 3.2839 3.8278 4.2413 4.7103 5.4526 5.6716 5.8772 5.9740 7.4413 7.9022 8.1324 8.4649 9.4044 9.6922 9.8700 10.2933 12.5648 12.8475 12.9985 14.8423 20.5560 21.6072 21.7436 22.3682 22.6116 23.3318 23.7081 24.0216 24.3138 24.6862 24.9886 25.8427 25.9659 26.0031 26.3587 26.6536 27.4203 27.9794 28.2149 28.8845 29.5452 30.0012 30.5258 31.0246 31.2728 31.4826 31.5701 31.7108 31.9649 32.2139 32.4166 32.7354 33.0790 33.3263 33.8121 33.9761 34.9565 35.3170 35.6955 35.7197 36.1716 36.8876 37.6241 38.1822 39.2721 39.6544 40.8220 42.7352 44.8128 45.8861 45.9894 46.2643 46.3597 46.6120 46.8261 47.2342 47.3257 47.4612 47.6244 47.6671 47.6711 48.0601 48.2349 48.5701 48.6472 48.7722 48.8445 49.1663 49.6896 50.0020 50.4788 51.2711 51.7736 51.9847 52.8047 53.5432 56.3573 62.0370 64.6500 64.6632 64.9613 65.9084 66.2140 67.2864 68.2937 70.2163 71.7599 71.9268 72.2016 72.3309 73.1365 76.4591 77.2651 78.5513 79.9583 82.8080 87.1993 88.8011 88.9135 270.3620 687.5166 687.9523 691.2319 694.1143 697.2021 697.4597 890.2216 890.3903 898.5635 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 0.712141 -0.400956 -0.399964 -0.420123 -0.772255 0.544268 0.523964 0.485912 0.492041 0.489967 -0.882790 0.521647 -0.857733 0.521412 0.519692 0.516617 -0.852665 0.492037 -0.856879 0.491419 -0.855353 0.492115 0.495487 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 4.2879 9.4010 9.4000 9.4201 8.7723 0.4557 0.4760 0.5141 0.5080 0.5100 8.8828 0.4784 8.8577 0.4786 0.4803 0.4834 8.8527 0.5080 8.8569 0.5086 8.8554 0.5079 0.5045 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 0.7121 -0.4010 -0.4000 -0.4201 -0.7723 0.5443 0.5240 0.4859 0.4920 0.4900 -0.8828 0.5216 -0.8577 0.5214 0.5197 0.5166 -0.8527 0.4920 -0.8569 0.4914 -0.8554 0.4921 0.4955 3.6438 0.9973 1.0049 0.9892 1.8771 0.7176 0.7499 0.7597 0.7431 0.7502 1.7194 0.7516 1.7509 0.7497 0.7532 0.7225 1.7360 0.7430 1.7307 0.7439 1.7317 0.7432 0.7366 3.6438 0.9973 1.0049 0.9892 1.8771 0.7176 0.7499 0.7597 0.7431 0.7502 1.7194 0.7516 1.7509 0.7497 0.7532 0.7225 1.7360 0.7430 1.7307 0.7439 1.7317 0.7432 0.7366 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9340 0.9601 0.8206 0.8516 0.1280 0.2574 0.7266 0.4543 0.6151 0.7311 0.7435 0.7369 0.5183 0.5211 0.2331 0.5193 0.7205 0.2296 0.2326 0.7434 0.7445 0.7436 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 -0.007449368 -782.101096386199 1.64204 -1.29658 0.34546 1.96029 -1.21005 0.75024 6.22403 -5.09049 1.13354 1.40254 3.56498 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:-.2681,-.2231,-.7488;.1752,-1.1633,.1773;-.9206,.8233,-.0903;.8535,.3196,-1.4451;-1.1362,-.9063,-1.7095;-2.2324,-1.5649,-1.2033;2.2194,.8183,-.5693;1.9282,-1.036,1.7592;3.3203,3.4497,1.6473;-3.1304,.0377,1.2241;2.9837,1.0233,.0169;2.8575,1.986,.3904;-3.0979,-2.0607,-.7985;-3.4172,-1.4982,.0147;2.9435,.3363,.7964;-2.8198,-2.9283,-.4658;2.7122,3.3523,.9017;3.0537,3.9578,.2351;2.8062,-.6522,1.8808;3.4144,-1.3807,1.7029;-3.8098,-.6458,1.1505;-4.6136,-.1635,.9161;-1.4333,-.3229,-2.4185; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.3677742447 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 1.983e-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:-.2681,-.2231,-.7488;.1752,-1.1633,.1773;-.9206,.8233,-.0903;.8535,.3196,-1.4451;-1.1362,-.9063,-1.7095;-2.2324,-1.5649,-1.2033;2.2194,.8183,-.5693;1.9282,-1.036,1.7592;3.3203,3.4497,1.6473;-3.1304,.0377,1.2241;2.9837,1.0233,.0169;2.8575,1.986,.3904;-3.0979,-2.0607,-.7985;-3.4172,-1.4982,.0147;2.9435,.3363,.7964;-2.8198,-2.9283,-.4658;2.7122,3.3523,.9017;3.0537,3.9578,.2351;2.8062,-.6522,1.8808;3.4144,-1.3807,1.7029;-3.8098,-.6458,1.1505;-4.6136,-.1635,.9161;-1.4333,-.3229,-2.4185; 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 1059.2381 GEPOL Surface-area 802.8240 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16339328 654.36777424 -1436.53116752 -2374.75539398 938.22422646 -0.14355112 -1559.38443961 777.22104633 2.00635900 46.000044324846 46.000044324846 92.000088649691 -49.260084114193 -4.186797169202 -53.446881283395 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 -682.0075 -681.6988 -681.5828 -532.0628 -532.0304 -531.2324 -531.2234 -531.2065 -530.7199 -192.2207 -35.7385 -34.5287 -34.3246 -32.4575 -32.4318 -31.1995 -31.0896 -30.9912 -30.4440 -17.9531 -17.6680 -17.6084 -17.5073 -17.3471 -16.6899 -16.6852 -16.6829 -16.1200 -15.3436 -15.2060 -14.0083 -13.8311 -13.2068 -13.1250 -13.0223 -12.8387 -12.6774 -12.4656 -12.2242 -12.1059 -11.6455 -11.4579 -11.2136 -11.0257 -10.9087 -10.5552 3.0125 3.2867 3.8333 4.2441 4.7053 5.4749 5.6681 5.8852 5.9664 7.4282 7.9165 8.1612 8.4656 9.3707 9.6932 9.8470 10.2788 12.5505 12.8406 12.9768 14.8060 20.5399 21.5767 21.7665 22.3377 22.6144 23.3167 23.6884 24.0127 24.2912 24.6937 25.0112 25.8469 25.9668 25.9976 26.3733 26.6608 27.4359 27.9963 28.1772 28.9155 29.5505 29.9899 30.4968 31.0253 31.2367 31.4771 31.5743 31.7292 31.9671 32.2195 32.4650 32.7634 33.0194 33.3441 33.7981 34.0245 34.9677 35.2918 35.7060 35.7383 36.2621 36.9730 37.6057 38.3003 39.3717 39.5822 40.9080 42.7431 44.7816 45.8728 45.9733 46.2551 46.3768 46.5818 46.8366 47.2307 47.3075 47.4439 47.6282 47.6670 47.6767 48.0551 48.2004 48.5486 48.6431 48.7779 48.8198 49.1243 49.6675 49.9879 50.4559 51.2188 51.8207 51.9625 52.7469 53.5140 56.2753 61.9919 64.6210 64.6543 64.9780 65.8326 66.1714 67.3919 68.3093 70.2011 71.7579 71.9080 72.1657 72.3750 73.0138 76.3853 77.4017 78.5826 79.9820 82.7513 87.1120 88.7748 88.8769 270.3024 687.5599 687.9670 691.2820 694.0505 697.2194 697.4905 890.1510 890.3800 898.5006 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 0.715063 -0.399011 -0.400741 -0.422218 -0.771357 0.544335 0.523111 0.485856 0.492151 0.489482 -0.883289 0.521138 -0.857680 0.520779 0.519317 0.516805 -0.852119 0.492108 -0.857440 0.491393 -0.855596 0.491988 0.495927 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 4.2849 9.3990 9.4007 9.4222 8.7714 0.4557 0.4769 0.5141 0.5078 0.5105 8.8833 0.4789 8.8577 0.4792 0.4807 0.4832 8.8521 0.5079 8.8574 0.5086 8.8556 0.5080 0.5041 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 0.7151 -0.3990 -0.4007 -0.4222 -0.7714 0.5443 0.5231 0.4859 0.4922 0.4895 -0.8833 0.5211 -0.8577 0.5208 0.5193 0.5168 -0.8521 0.4921 -0.8574 0.4914 -0.8556 0.4920 0.4959 3.6390 1.0009 1.0041 0.9864 1.8783 0.7171 0.7508 0.7606 0.7429 0.7511 1.7189 0.7515 1.7514 0.7504 0.7537 0.7223 1.7369 0.7429 1.7304 0.7440 1.7312 0.7434 0.7360 3.6390 1.0009 1.0041 0.9864 1.8783 0.7171 0.7508 0.7606 0.7429 0.7511 1.7189 0.7515 1.7514 0.7504 0.7537 0.7223 1.7369 0.7429 1.7304 0.7440 1.7312 0.7434 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9349 0.9578 0.8160 0.8534 0.1296 0.2567 0.7264 0.4544 0.6148 0.7296 0.7435 0.7363 0.5179 0.5208 0.2338 0.5207 0.7203 0.2291 0.2334 0.7434 0.7446 0.7438 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 -0.007470656 -782.101095810805 1.64542 -1.29332 0.35210 1.74262 -1.08940 0.65322 5.96060 -4.90540 1.05520 1.29001 3.27893 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:-.2685,-.2176,-.7388;.1828,-1.1591,.1821;-.9244,.8233,-.0759;.8491,.3328,-1.4348;-1.1347,-.9027,-1.6993;-2.2293,-1.5695,-1.202;2.2217,.8144,-.5694;1.9334,-1.0399,1.7543;3.3154,3.4514,1.6432;-3.1345,.0372,1.2183;2.9868,1.0192,.0158;2.8626,1.9838,.3854;-3.098,-2.062,-.8013;-3.4191,-1.4995,.0109;2.944,.3366,.7988;-2.8254,-2.9309,-.4687;2.7104,3.3495,.897;3.0491,3.9567,.2283;2.8109,-.6561,1.8795;3.4204,-1.3827,1.7007;-3.8147,-.6445,1.1441;-4.6161,-.1617,.9051;-1.4334,-.3206,-2.4092; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.5845039686 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 1.988e-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:-.2685,-.2176,-.7388;.1828,-1.1591,.1821;-.9244,.8233,-.0759;.8491,.3328,-1.4348;-1.1347,-.9027,-1.6993;-2.2293,-1.5695,-1.202;2.2217,.8144,-.5694;1.9334,-1.0399,1.7543;3.3154,3.4514,1.6432;-3.1345,.0372,1.2183;2.9868,1.0192,.0158;2.8626,1.9838,.3854;-3.098,-2.062,-.8013;-3.4191,-1.4995,.0109;2.944,.3366,.7988;-2.8254,-2.9309,-.4687;2.7104,3.3495,.897;3.0491,3.9567,.2283;2.8109,-.6561,1.8795;3.4204,-1.3827,1.7007;-3.8147,-.6445,1.1441;-4.6161,-.1617,.9051;-1.4334,-.3206,-2.4092; 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 1625 GEPOL Volume 1058.5755 GEPOL Surface-area 801.9531 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16349909 654.58450397 -1436.74800306 -2375.18148149 938.43347843 -0.14338263 -1559.38818992 777.22469082 2.00635442 46.000050250885 46.000050250885 92.000100501769 -49.260672290159 -4.186921420542 -53.447593710701 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 -682.0082 -681.7073 -681.5877 -532.0529 -532.0163 -531.2290 -531.2184 -531.2047 -530.7227 -192.2195 -35.7456 -34.5328 -34.3315 -32.4532 -32.4343 -31.1965 -31.0962 -30.9885 -30.4443 -17.9612 -17.6627 -17.6111 -17.5076 -17.3467 -16.6971 -16.6902 -16.6852 -16.1259 -15.3475 -15.2114 -14.0081 -13.8302 -13.2087 -13.1252 -13.0233 -12.8392 -12.6770 -12.4603 -12.2260 -12.1098 -11.6499 -11.4602 -11.2118 -11.0267 -10.9065 -10.5542 3.0173 3.2906 3.8341 4.2493 4.7077 5.4864 5.6742 5.8906 5.9652 7.4320 7.9143 8.1697 8.4722 9.3731 9.6985 9.8477 10.2707 12.5527 12.8460 12.9827 14.8043 20.5299 21.5694 21.7768 22.3471 22.6122 23.3110 23.6788 24.0176 24.3033 24.6912 25.0162 25.8544 25.9575 26.0021 26.3715 26.6584 27.4270 28.0027 28.1701 28.9133 29.5477 29.9796 30.4884 31.0269 31.2260 31.4757 31.5730 31.7363 31.9679 32.2221 32.4732 32.7602 33.0106 33.3531 33.7975 34.0425 34.9915 35.2963 35.7042 35.7687 36.2878 36.9903 37.6032 38.3220 39.3934 39.5861 40.9458 42.7460 44.7751 45.8859 45.9689 46.2628 46.3792 46.5843 46.8484 47.2331 47.3111 47.4568 47.6214 47.6673 47.6783 48.0602 48.1930 48.5610 48.6335 48.7822 48.8341 49.1186 49.6699 49.9956 50.4378 51.2032 51.8256 51.9605 52.7519 53.5033 56.2627 62.0016 64.6376 64.6603 64.9814 65.8203 66.1495 67.4076 68.3444 70.2043 71.8019 71.9167 72.1942 72.3897 73.0148 76.3726 77.4929 78.5823 80.0447 82.7544 87.1072 88.7812 88.8870 270.3241 687.5731 687.9776 691.2923 694.0468 697.2269 697.4959 890.1594 890.3762 898.4899 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 0.715166 -0.399120 -0.400290 -0.421873 -0.771350 0.544198 0.522804 0.485859 0.492000 0.489331 -0.883192 0.520955 -0.857279 0.520707 0.519227 0.516716 -0.852128 0.492277 -0.857648 0.491351 -0.855611 0.491904 0.495997 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 4.2848 9.3991 9.4003 9.4219 8.7714 0.4558 0.4772 0.5141 0.5080 0.5107 8.8832 0.4790 8.8573 0.4793 0.4808 0.4833 8.8521 0.5077 8.8576 0.5086 8.8556 0.5081 0.5040 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 0.7152 -0.3991 -0.4003 -0.4219 -0.7714 0.5442 0.5228 0.4859 0.4920 0.4893 -0.8832 0.5210 -0.8573 0.5207 0.5192 0.5167 -0.8521 0.4923 -0.8576 0.4914 -0.8556 0.4919 0.4960 3.6385 1.0007 1.0047 0.9868 1.8779 0.7172 0.7512 0.7608 0.7431 0.7514 1.7191 0.7518 1.7519 0.7505 0.7537 0.7224 1.7369 0.7428 1.7300 0.7440 1.7311 0.7435 0.7360 3.6385 1.0007 1.0047 0.9868 1.8779 0.7172 0.7512 0.7608 0.7431 0.7514 1.7191 0.7518 1.7519 0.7505 0.7537 0.7224 1.7369 0.7428 1.7300 0.7440 1.7311 0.7435 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9342 0.9581 0.8158 0.8537 0.1302 0.2564 0.7262 0.4550 0.6146 0.7292 0.7435 0.7362 0.5181 0.5209 0.2338 0.5209 0.7204 0.2290 0.2334 0.7433 0.7447 0.7439 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 -0.007475144 -782.101119804734 1.64344 -1.29994 0.34351 1.69420 -1.05361 0.64059 5.86718 -4.84951 1.01767 1.25060 3.17877 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:-.2693,-.2089,-.723;.1903,-1.151,.1937;-.9307,.825,-.057;.8436,.3512,-1.4163;-1.1315,-.8975,-1.684;-2.2274,-1.5679,-1.1977;2.2213,.8101,-.5676;1.944,-1.0458,1.7467;3.3096,3.4571,1.6362;-3.1443,.035,1.209;2.9907,1.0143,.0127;2.8682,1.9785,.3838;-3.0969,-2.0635,-.8053;-3.4269,-1.5026,.0042;2.9532,.3317,.7958;-2.8264,-2.9317,-.4719;2.7085,3.3462,.8898;3.0406,3.9543,.2164;2.8214,-.6627,1.8758;3.4323,-1.3882,1.699;-3.8263,-.644,1.1339;-4.6245,-.1609,.8876;-1.431,-.3204,-2.3979; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.8873417527 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 1.983e-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 0.015 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:-.2693,-.2089,-.723;.1903,-1.151,.1937;-.9307,.825,-.057;.8436,.3512,-1.4163;-1.1315,-.8975,-1.684;-2.2274,-1.5679,-1.1977;2.2213,.8101,-.5676;1.944,-1.0458,1.7467;3.3096,3.4571,1.6362;-3.1443,.035,1.209;2.9907,1.0143,.0127;2.8682,1.9785,.3838;-3.0969,-2.0635,-.8053;-3.4269,-1.5026,.0042;2.9532,.3317,.7958;-2.8264,-2.9317,-.4719;2.7085,3.3462,.8898;3.0406,3.9543,.2164;2.8214,-.6627,1.8758;3.4323,-1.3882,1.699;-3.8263,-.644,1.1339;-4.6245,-.1609,.8876;-1.431,-.3204,-2.3979; 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 1622 GEPOL Volume 1057.5681 GEPOL Surface-area 800.9263 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16364031 654.88734175 -1437.05098206 -2375.77730266 938.72632060 -0.14313922 -1559.39672500 777.23308469 2.00634373 46.000060428702 46.000060428702 92.000120857405 -49.261930697512 -4.187162310081 -53.449093007593 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 -682.0218 -681.7068 -681.5937 -532.0461 -532.0103 -531.2263 -531.2105 -531.1982 -530.7228 -192.2225 -35.7631 -34.5453 -34.3426 -32.4499 -32.4388 -31.1900 -31.1008 -30.9830 -30.4452 -17.9816 -17.6586 -17.6185 -17.5080 -17.3481 -16.7076 -16.6968 -16.6897 -16.1407 -15.3586 -15.2223 -14.0097 -13.8285 -13.2150 -13.1223 -13.0252 -12.8406 -12.6773 -12.4526 -12.2325 -12.1148 -11.6570 -11.4606 -11.2078 -11.0254 -10.9025 -10.5568 3.0242 3.2961 3.8352 4.2567 4.7132 5.5052 5.6818 5.8975 5.9664 7.4407 7.9098 8.1892 8.4713 9.3674 9.7174 9.8444 10.2752 12.5521 12.8663 12.9866 14.8081 20.5233 21.5605 21.7860 22.3486 22.6092 23.3068 23.6624 24.0211 24.3031 24.6928 25.0235 25.8607 25.9461 26.0053 26.3678 26.6608 27.4202 28.0186 28.1547 28.9094 29.5387 29.9696 30.4789 31.0299 31.2172 31.4711 31.5659 31.7476 31.9730 32.2298 32.4850 32.7528 32.9967 33.3560 33.7976 34.0641 35.0299 35.2932 35.6981 35.7975 36.3243 37.0281 37.6063 38.3637 39.4160 39.6293 40.9838 42.7478 44.7698 45.8933 45.9821 46.2655 46.3839 46.5903 46.8664 47.2418 47.3201 47.4710 47.6156 47.6675 47.6814 48.0714 48.1797 48.5717 48.6367 48.7971 48.8647 49.1142 49.6724 49.9995 50.4236 51.1903 51.8336 51.9692 52.7465 53.4904 56.2468 62.0184 64.6518 64.6698 64.9921 65.8167 66.1047 67.4189 68.3704 70.2265 71.8433 71.9371 72.2296 72.4475 73.0645 76.3680 77.6453 78.5446 80.1351 82.7696 87.1098 88.7820 88.9263 270.3602 687.5923 687.9969 691.2904 694.0318 697.2287 697.5025 890.1833 890.3862 898.4849 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 0.714487 -0.399284 -0.399120 -0.420855 -0.771222 0.544190 0.522772 0.485709 0.492034 0.489197 -0.883572 0.520834 -0.857069 0.520580 0.519102 0.516682 -0.852395 0.492332 -0.857942 0.491282 -0.855602 0.491819 0.496040 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 4.2855 9.3993 9.3991 9.4209 8.7712 0.4558 0.4772 0.5143 0.5080 0.5108 8.8836 0.4792 8.8571 0.4794 0.4809 0.4833 8.8524 0.5077 8.8579 0.5087 8.8556 0.5082 0.5040 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 0.7145 -0.3993 -0.3991 -0.4209 -0.7712 0.5442 0.5228 0.4857 0.4920 0.4892 -0.8836 0.5208 -0.8571 0.5206 0.5191 0.5167 -0.8524 0.4923 -0.8579 0.4913 -0.8556 0.4918 0.4960 3.6389 1.0004 1.0061 0.9880 1.8777 0.7172 0.7513 0.7612 0.7431 0.7517 1.7187 0.7519 1.7520 0.7507 0.7539 0.7225 1.7364 0.7429 1.7296 0.7441 1.7311 0.7435 0.7359 3.6389 1.0004 1.0061 0.9880 1.8777 0.7172 0.7513 0.7612 0.7431 0.7517 1.7187 0.7519 1.7520 0.7507 0.7539 0.7225 1.7364 0.7429 1.7296 0.7441 1.7311 0.7435 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 0.9331 0.9593 0.8159 0.8540 0.1314 0.2562 0.7261 0.4552 0.6135 0.7287 0.7434 0.7360 0.5185 0.5211 0.2335 0.5211 0.7204 0.2290 0.2333 0.7432 0.7447 0.7440 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 -0.007480772 -782.101128833252 1.64896 -1.31519 0.33377 1.61548 -0.99682 0.61866 5.71938 -4.75694 0.96244 1.19182 3.02938 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:-.2693,-.2089,-.723;.1903,-1.151,.1937;-.9307,.825,-.057;.8436,.3512,-1.4163;-1.1315,-.8975,-1.684;-2.2274,-1.5679,-1.1977;2.2213,.8101,-.5676;1.944,-1.0458,1.7467;3.3096,3.4571,1.6362;-3.1443,.035,1.209;2.9907,1.0143,.0127;2.8682,1.9785,.3838;-3.0969,-2.0635,-.8053;-3.4269,-1.5026,.0042;2.9532,.3317,.7958;-2.8264,-2.9317,-.4719;2.7085,3.3462,.8898;3.0406,3.9543,.2164;2.8214,-.6627,1.8758;3.4323,-1.3882,1.699;-3.8263,-.644,1.1339;-4.6245,-.1609,.8876;-1.431,-.3204,-2.3979; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.8873417527 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 1.983e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-.2693,-.2089,-.723;.1903,-1.151,.1937;-.9307,.825,-.057;.8436,.3512,-1.4163;-1.1315,-.8975,-1.684;-2.2274,-1.5679,-1.1977;2.2213,.8101,-.5676;1.944,-1.0458,1.7467;3.3096,3.4571,1.6362;-3.1443,.035,1.209;2.9907,1.0143,.0127;2.8682,1.9785,.3838;-3.0969,-2.0635,-.8053;-3.4269,-1.5026,.0042;2.9532,.3317,.7958;-2.8264,-2.9317,-.4719;2.7085,3.3462,.8898;3.0406,3.9543,.2164;2.8214,-.6627,1.8758;3.4323,-1.3882,1.699;-3.8263,-.644,1.1339;-4.6245,-.1609,.8876;-1.431,-.3204,-2.3979; 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 1622 GEPOL Volume 1057.5681 GEPOL Surface-area 800.9263 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16367534 654.88734175 -1437.05101710 -2375.77899926 938.72798217 -0.14313999 -1559.39901159 777.23533624 2.00634086 46.000060427470 46.000060427470 92.000120854940 -49.261993778805 -4.187164170003 -53.449157948807 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 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36.3238 37.0277 37.6060 38.3631 39.4160 39.6291 40.9838 42.7470 44.7694 45.8930 45.9815 46.2651 46.3828 46.5891 46.8660 47.2410 47.3201 47.4710 47.6145 47.6677 47.6811 48.0701 48.1798 48.5719 48.6365 48.7972 48.8646 49.1133 49.6719 49.9987 50.4231 51.1903 51.8337 51.9685 52.7464 53.4897 56.2469 62.0192 64.6508 64.6695 64.9921 65.8171 66.1049 67.4194 68.3690 70.2269 71.8434 71.9370 72.2285 72.4474 73.0649 76.3666 77.6449 78.5445 80.1343 82.7701 87.1095 88.7826 88.9259 270.3614 687.5922 687.9925 691.2904 694.0315 697.2269 697.5000 890.1794 890.3848 898.4832 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 0.714562 -0.399274 -0.399152 -0.420926 -0.771171 0.544208 0.522785 0.485709 0.492039 0.489228 -0.883584 0.520830 -0.857169 0.520616 0.519107 0.516721 -0.852385 0.492320 -0.857954 0.491290 -0.855667 0.491845 0.496020 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 4.2854 9.3993 9.3992 9.4209 8.7712 0.4558 0.4772 0.5143 0.5080 0.5108 8.8836 0.4792 8.8572 0.4794 0.4809 0.4833 8.8524 0.5077 8.8580 0.5087 8.8557 0.5082 0.5040 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 0.7146 -0.3993 -0.3992 -0.4209 -0.7712 0.5442 0.5228 0.4857 0.4920 0.4892 -0.8836 0.5208 -0.8572 0.5206 0.5191 0.5167 -0.8524 0.4923 -0.8580 0.4913 -0.8557 0.4918 0.4960 3.6388 1.0005 1.0061 0.9879 1.8778 0.7172 0.7513 0.7612 0.7431 0.7517 1.7187 0.7519 1.7519 0.7507 0.7539 0.7224 1.7364 0.7429 1.7296 0.7441 1.7310 0.7435 0.7359 3.6388 1.0005 1.0061 0.9879 1.8778 0.7172 0.7513 0.7612 0.7431 0.7517 1.7187 0.7519 1.7519 0.7507 0.7539 0.7224 1.7364 0.7429 1.7296 0.7441 1.7310 0.7435 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 0.9332 0.9593 0.8158 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