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:.0694,-.6397,-.2632;-.9103,-1.475,.2987;-.5617,.1434,-1.2947;.6052,.2318,.7004;1.1626,-1.4498,-.8006;-2.0484,.9063,-.7857;2.3887,-.8763,-.9967;5.6801,-1.559,.3163;-1.3649,3.524,1.0707;-4.2567,-.1884,1.7453;3.3602,-.4354,-1.1226;3.2525,.5245,-1.0333;-2.7935,1.3357,-.3109;-2.3544,1.9248,.4349;3.9829,-.7487,-.3558;-3.3509,.5911,.1538;-1.671,2.6925,1.4634;-.8596,2.1993,1.6627;4.8872,-1.1969,.7281;4.4729,-1.9482,1.1719;-4.1245,-.4598,.8287;-3.5443,-1.2291,.8877;.9074,-2.0092,-1.5428; 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 649.2854799228 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 1.919e-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 0.014 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:.0694,-.6397,-.2632;-.9103,-1.475,.2987;-.5617,.1434,-1.2947;.6052,.2318,.7004;1.1626,-1.4498,-.8006;-2.0484,.9063,-.7857;2.3887,-.8763,-.9967;5.6801,-1.559,.3163;-1.3649,3.524,1.0707;-4.2567,-.1884,1.7453;3.3602,-.4354,-1.1226;3.2525,.5245,-1.0333;-2.7935,1.3357,-.3109;-2.3544,1.9248,.4349;3.9829,-.7487,-.3558;-3.3509,.5911,.1538;-1.671,2.6925,1.4634;-.8596,2.1993,1.6627;4.8872,-1.1969,.7281;4.4729,-1.9482,1.1719;-4.1245,-.4598,.8287;-3.5443,-1.2291,.8877;.9074,-2.0092,-1.5428; 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 1640 GEPOL Volume 1058.6856 GEPOL Surface-area 803.5206 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16075612 649.28547992 -1431.44623604 -2364.35265169 932.90641564 -0.14657200 -1559.30884360 777.14808748 2.00645008 46.000028877499 46.000028877499 92.000057754998 -49.252063964242 -4.185289035568 -53.437352999810 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 -681.9194 -681.6309 -681.5275 -532.0464 -532.0384 -531.2944 -531.2274 -531.1932 -530.7141 -192.2685 -35.5551 -34.3566 -34.2344 -32.4764 -32.4351 -31.2059 -31.0822 -30.9938 -30.4341 -17.8438 -17.6801 -17.6002 -17.5518 -17.3456 -16.7151 -16.6931 -16.6877 -16.0529 -15.2202 -15.0666 -13.9862 -13.7392 -13.1762 -13.0982 -12.9147 -12.7621 -12.7301 -12.5334 -12.1568 -12.0087 -11.5778 -11.4092 -11.1021 -11.0744 -10.9619 -10.5300 2.9626 3.2785 3.8020 4.2179 4.7288 5.4635 5.6280 5.8339 5.9699 7.4003 7.8373 7.9713 8.3110 9.3059 9.3424 9.7558 10.3959 12.0780 12.5654 13.3368 14.5509 20.6159 21.0743 21.7827 22.4629 22.6499 22.8811 23.6953 24.1258 24.2862 24.3888 25.5757 25.8583 25.9366 25.9959 26.3634 26.8195 27.4663 27.8431 28.1918 28.5183 29.4045 30.1807 30.6741 30.8634 31.4041 31.4875 31.5558 31.7814 32.2155 32.3165 32.3352 32.8220 33.1645 33.3956 33.8625 34.0260 34.6439 35.5980 35.7018 35.7737 36.4155 36.5097 37.2142 37.8190 38.4093 39.6454 40.7760 42.3360 44.7589 45.5547 45.8143 46.1629 46.3643 46.5286 46.5681 47.1544 47.2962 47.3724 47.6013 47.6679 47.6918 47.8365 48.2423 48.2946 48.6010 48.6540 48.7132 49.0600 49.5367 49.8772 49.9660 51.5943 51.8804 52.2402 52.8699 53.4662 56.0305 61.9140 64.5494 64.6864 64.7766 65.3960 65.8176 66.6926 67.9492 70.0832 71.1619 71.7456 71.9879 72.2137 73.3746 76.4694 76.9765 78.6789 80.3504 82.5872 86.7292 88.2275 88.6498 269.9935 687.4032 688.0877 691.3371 693.6409 697.2361 697.2465 889.4688 890.3471 898.3104 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 0.729182 -0.407562 -0.432016 -0.410089 -0.770667 0.519766 0.547561 0.491372 0.493778 0.491805 -0.859587 0.517215 -0.876677 0.519758 0.519804 0.520350 -0.853638 0.489897 -0.853679 0.491273 -0.853175 0.488327 0.496999 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 4.2708 9.4076 9.4320 9.4101 8.7707 0.4802 0.4524 0.5086 0.5062 0.5082 8.8596 0.4828 8.8767 0.4802 0.4802 0.4797 8.8536 0.5101 8.8537 0.5087 8.8532 0.5117 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 0.7292 -0.4076 -0.4320 -0.4101 -0.7707 0.5198 0.5476 0.4914 0.4938 0.4918 -0.8596 0.5172 -0.8767 0.5198 0.5198 0.5203 -0.8536 0.4899 -0.8537 0.4913 -0.8532 0.4883 0.4970 3.6228 0.9905 0.9792 0.9854 1.8785 0.7539 0.7134 0.7436 0.7418 0.7435 1.7474 0.7220 1.7296 0.7513 0.7528 0.7523 1.7360 0.7519 1.7333 0.7440 1.7353 0.7517 0.7355 3.6228 0.9905 0.9792 0.9854 1.8785 0.7539 0.7134 0.7436 0.7418 0.7435 1.7474 0.7220 1.7296 0.7513 0.7528 0.7523 1.7360 0.7519 1.7333 0.7440 1.7353 0.7517 0.7355 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9452 0.8134 0.9308 0.8618 0.1221 0.2522 0.7247 0.6264 0.4541 0.7440 0.7420 0.7439 0.7191 0.5228 0.5149 0.5198 0.2367 0.2288 0.2324 0.7346 0.7441 0.7395 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007446066 -782.099870168549 3.47136 -1.03031 2.44105 3.48730 -3.05711 0.43019 2.70493 -2.09058 0.61435 2.55366 6.49089 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:.057,-.6527,-.2578;-.9162,-1.4784,.3134;-.5752,.1088,-1.2931;.5776,.2272,.6939;1.1628,-1.4398,-.7984;-2.0417,.9077,-.7851;2.39,-.8677,-.9979;5.6828,-1.5646,.317;-1.3651,3.5257,1.076;-4.2571,-.1906,1.7403;3.3635,-.4292,-1.1249;3.2611,.531,-1.0384;-2.7867,1.3407,-.3121;-2.3474,1.9288,.4323;3.986,-.7445,-.3583;-3.3438,.5943,.1515;-1.6712,2.6973,1.4664;-.8623,2.21,1.6719;4.8875,-1.2004,.7239;4.4728,-1.9499,1.1683;-4.1186,-.4593,.8235;-3.5401,-1.2299,.8825;.9131,-2.0063,-1.5387; 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 650.0831741340 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 1.921e-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 0.014 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:.057,-.6527,-.2578;-.9162,-1.4784,.3134;-.5752,.1088,-1.2931;.5776,.2272,.6939;1.1628,-1.4398,-.7984;-2.0417,.9077,-.7851;2.39,-.8677,-.9979;5.6828,-1.5646,.317;-1.3651,3.5257,1.076;-4.2571,-.1906,1.7403;3.3635,-.4292,-1.1249;3.2611,.531,-1.0384;-2.7867,1.3407,-.3121;-2.3474,1.9288,.4323;3.986,-.7445,-.3583;-3.3438,.5943,.1515;-1.6712,2.6973,1.4664;-.8623,2.21,1.6719;4.8875,-1.2004,.7239;4.4728,-1.9499,1.1683;-4.1186,-.4593,.8235;-3.5401,-1.2299,.8825;.9131,-2.0063,-1.5387; 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 1638 GEPOL Volume 1057.5847 GEPOL Surface-area 802.8393 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16147491 650.08317413 -1432.24464904 -2365.95320022 933.70855118 -0.14630562 -1559.36141174 777.19993683 2.00638386 46.000025942813 46.000025942813 92.000051885627 -49.258876948095 -4.186219069105 -53.445096017200 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 -681.8859 -681.5961 -681.5202 -532.0484 -532.0461 -531.2595 -531.2259 -531.1900 -530.6976 -192.1688 -35.6177 -34.3796 -34.2564 -32.4836 -32.4293 -31.2210 -31.0822 -31.0080 -30.4199 -17.8509 -17.6649 -17.6102 -17.5605 -17.3350 -16.7445 -16.6905 -16.6880 -16.0827 -15.2637 -15.0948 -13.9975 -13.7489 -13.1850 -13.0997 -12.9174 -12.7639 -12.7485 -12.5298 -12.1523 -11.9954 -11.5576 -11.3994 -11.1024 -11.0698 -10.9633 -10.5248 2.9829 3.2819 3.8183 4.2236 4.7296 5.4829 5.6704 5.8410 5.9706 7.4203 7.8566 7.9953 8.3482 9.3189 9.4162 9.7547 10.4187 12.2207 12.6038 13.4455 14.7725 20.6273 21.0989 21.7766 22.4475 22.6549 22.8860 23.6918 24.1472 24.2952 24.3807 25.6166 25.8868 25.9660 25.9988 26.3838 26.8346 27.4805 27.8621 28.1883 28.5008 29.4165 30.1657 30.6356 30.8498 31.4095 31.4866 31.5406 31.7880 32.1936 32.3220 32.3887 32.7816 33.1462 33.3791 33.8547 34.0071 34.6655 35.6326 35.7067 35.8094 36.4810 36.5456 37.3146 37.9055 38.4030 39.6339 40.8466 42.3776 44.8711 45.7446 46.0732 46.1818 46.4106 46.5671 46.6333 47.1718 47.3020 47.3599 47.6080 47.6670 47.6987 47.8273 48.3044 48.5274 48.6667 48.7494 48.8434 49.0631 49.5295 49.8805 50.0010 51.5883 51.9839 52.2601 52.8795 53.4575 56.2220 62.1430 64.6414 64.7045 64.8230 65.6398 65.9369 66.9173 68.0147 70.1970 71.2039 71.8743 71.9885 72.2550 73.4409 76.4746 76.9565 78.6918 80.3793 82.7655 86.9711 88.5938 88.8690 270.4127 687.4204 688.0853 691.3482 693.6416 697.2100 697.2456 889.6977 890.5823 898.5623 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 0.715510 -0.402874 -0.427737 -0.404683 -0.770515 0.519794 0.547474 0.491408 0.493285 0.491834 -0.859645 0.517150 -0.876421 0.519833 0.520025 0.520377 -0.853106 0.489407 -0.853649 0.491179 -0.853368 0.488315 0.496408 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 4.2845 9.4029 9.4277 9.4047 8.7705 0.4802 0.4525 0.5086 0.5067 0.5082 8.8596 0.4828 8.8764 0.4802 0.4800 0.4796 8.8531 0.5106 8.8536 0.5088 8.8534 0.5117 0.5036 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 0.7155 -0.4029 -0.4277 -0.4047 -0.7705 0.5198 0.5475 0.4914 0.4933 0.4918 -0.8596 0.5172 -0.8764 0.5198 0.5200 0.5204 -0.8531 0.4894 -0.8536 0.4912 -0.8534 0.4883 0.4964 3.6409 0.9967 0.9831 0.9910 1.8782 0.7539 0.7135 0.7436 0.7421 0.7435 1.7475 0.7220 1.7301 0.7515 0.7524 0.7522 1.7364 0.7522 1.7332 0.7441 1.7349 0.7519 0.7360 3.6409 0.9967 0.9831 0.9910 1.8782 0.7539 0.7135 0.7436 0.7421 0.7435 1.7475 0.7220 1.7301 0.7515 0.7524 0.7522 1.7364 0.7522 1.7332 0.7441 1.7349 0.7519 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 0.9516 0.8182 0.9382 0.8616 0.1227 0.2516 0.7252 0.6260 0.4546 0.7440 0.7426 0.7438 0.7192 0.5227 0.5155 0.5200 0.2362 0.2286 0.2321 0.7354 0.7442 0.7393 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007444511 -782.100339489591 3.60045 -1.12144 2.47901 3.59525 -3.14314 0.45211 2.67925 -2.05848 0.62077 2.59524 6.59656 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:.0431,-.6593,-.2552;-.9135,-1.4895,.3256;-.5988,.0742,-1.2976;.5493,.2302,.687;1.1624,-1.4302,-.7914;-2.0381,.9059,-.7833;2.3877,-.854,-.9924;5.6853,-1.5721,.3158;-1.3648,3.5329,1.0816;-4.2554,-.1963,1.7324;3.3651,-.4256,-1.1268;3.2755,.5363,-1.0445;-2.781,1.3458,-.3126;-2.3411,1.9313,.4318;3.9889,-.7463,-.3629;-3.3399,.5998,.1496;-1.6722,2.7055,1.4703;-.8646,2.2231,1.6865;4.8888,-1.2049,.7179;4.4728,-1.9523,1.1643;-4.1112,-.4609,.8152;-3.5307,-1.23,.8728;.9213,-2.0058,-1.5281; 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 650.4916749913 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 1.913e-02 Time for diagonalization 0.010 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 0.021 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:.0431,-.6593,-.2552;-.9135,-1.4895,.3256;-.5988,.0742,-1.2976;.5493,.2302,.687;1.1624,-1.4302,-.7914;-2.0381,.9059,-.7833;2.3877,-.854,-.9924;5.6853,-1.5721,.3158;-1.3648,3.5329,1.0816;-4.2554,-.1963,1.7324;3.3651,-.4256,-1.1268;3.2755,.5363,-1.0445;-2.781,1.3458,-.3126;-2.3411,1.9313,.4318;3.9889,-.7463,-.3629;-3.3399,.5998,.1496;-1.6722,2.7055,1.4703;-.8646,2.2231,1.6865;4.8888,-1.2049,.7179;4.4728,-1.9523,1.1643;-4.1112,-.4609,.8152;-3.5307,-1.23,.8728;.9213,-2.0058,-1.5281; 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 1637 GEPOL Volume 1057.5896 GEPOL Surface-area 802.7032 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16179110 650.49167499 -1432.65346609 -2366.78092571 934.12745962 -0.14616500 -1559.39870661 777.23691551 2.00633639 46.000025163982 46.000025163982 92.000050327965 -49.263120604990 -4.186811720281 -53.449932325271 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 -681.8966 -681.5960 -681.5201 -532.0521 -532.0452 -531.2541 -531.2233 -531.1915 -530.6784 -192.1213 -35.6711 -34.4225 -34.2791 -32.4908 -32.4209 -31.2240 -31.0835 -31.0118 -30.4001 -17.8599 -17.6505 -17.6182 -17.5672 -17.3309 -16.7512 -16.6946 -16.6855 -16.1078 -15.3023 -15.1249 -14.0079 -13.7560 -13.1941 -13.1002 -12.9269 -12.7746 -12.7631 -12.5249 -12.1672 -12.0056 -11.5591 -11.3892 -11.1028 -11.0689 -10.9628 -10.5116 2.9925 3.2827 3.8235 4.2277 4.7352 5.4959 5.6928 5.8443 5.9701 7.4466 7.8754 7.9833 8.3645 9.3195 9.4484 9.7525 10.4428 12.3209 12.6085 13.5163 14.9121 20.6420 21.1318 21.7622 22.4295 22.6592 22.9044 23.6845 24.1575 24.3035 24.3565 25.6347 25.8924 25.9707 26.0102 26.3915 26.8467 27.4818 27.8962 28.1784 28.4840 29.4294 30.1486 30.6124 30.8454 31.4038 31.4764 31.5311 31.7885 32.1771 32.3156 32.4366 32.7707 33.1465 33.3360 33.8454 33.9813 34.6701 35.6373 35.7072 35.8281 36.5085 36.6107 37.3726 37.9587 38.3591 39.6299 40.9342 42.4059 44.9591 45.7700 46.1022 46.2472 46.4476 46.5965 46.7206 47.1847 47.3082 47.3560 47.6129 47.6652 47.7021 47.8287 48.3163 48.5758 48.6913 48.8702 48.9974 49.0803 49.5232 49.8904 50.0355 51.6152 52.0400 52.2720 52.8971 53.4563 56.3001 62.1997 64.6655 64.7204 64.8568 65.7966 66.0863 67.0605 68.0571 70.2746 71.2665 71.9187 71.9842 72.2829 73.4772 76.4894 76.9956 78.6757 80.4158 82.8153 87.1589 88.7691 89.0256 270.6526 687.4286 688.0905 691.3409 693.6392 697.2203 697.2576 889.8073 890.7352 898.7136 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 0.707036 -0.399384 -0.424722 -0.400713 -0.771096 0.520141 0.547410 0.491457 0.493082 0.491848 -0.860055 0.517033 -0.876239 0.519929 0.520122 0.520311 -0.853374 0.489183 -0.853638 0.491197 -0.853496 0.488316 0.495653 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 4.2930 9.3994 9.4247 9.4007 8.7711 0.4799 0.4526 0.5085 0.5069 0.5082 8.8601 0.4830 8.8762 0.4801 0.4799 0.4797 8.8534 0.5108 8.8536 0.5088 8.8535 0.5117 0.5043 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 0.7070 -0.3994 -0.4247 -0.4007 -0.7711 0.5201 0.5474 0.4915 0.4931 0.4918 -0.8601 0.5170 -0.8762 0.5199 0.5201 0.5203 -0.8534 0.4892 -0.8536 0.4912 -0.8535 0.4883 0.4957 3.6521 1.0007 0.9866 0.9955 1.8766 0.7536 0.7135 0.7436 0.7423 0.7435 1.7468 0.7221 1.7306 0.7517 0.7523 0.7522 1.7359 0.7523 1.7332 0.7440 1.7347 0.7521 0.7367 3.6521 1.0007 0.9866 0.9955 1.8766 0.7536 0.7135 0.7436 0.7423 0.7435 1.7468 0.7221 1.7306 0.7517 0.7523 0.7522 1.7359 0.7523 1.7332 0.7440 1.7347 0.7521 0.7367 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9563 0.8210 0.9437 0.8597 0.1237 0.2517 0.7259 0.6248 0.4544 0.7440 0.7428 0.7438 0.7194 0.5225 0.5165 0.5203 0.2352 0.2286 0.2320 0.7360 0.7442 0.7390 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007441158 -782.100479294682 3.74217 -1.21871 2.52346 3.69267 -3.20991 0.48275 2.68059 -2.04457 0.63602 2.64678 6.72757 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:.0339,-.6619,-.2548;-.9107,-1.501,.3315;-.6181,.0554,-1.3013;.5308,.239,.68;1.1631,-1.4241,-.7864;-2.0368,.9053,-.7824;2.3891,-.8515,-.9899;5.6866,-1.5793,.3135;-1.3659,3.5404,1.0846;-4.2524,-.2023,1.7277;3.3667,-.4239,-1.1264;3.2812,.5385,-1.0481;-2.778,1.3489,-.3123;-2.3383,1.934,.4314;3.992,-.7446,-.3635;-3.3369,.6025,.1493;-1.6746,2.7133,1.4733;-.8677,2.2335,1.6985;4.8906,-1.2097,.7145;4.4724,-1.9558,1.1609;-4.1053,-.4629,.81;-3.5211,-1.2293,.8651;.9283,-2.0065,-1.5196; 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 650.4290628084 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 1.918e-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 0.010 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:.0339,-.6619,-.2548;-.9107,-1.501,.3315;-.6181,.0554,-1.3013;.5308,.239,.68;1.1631,-1.4241,-.7864;-2.0368,.9053,-.7824;2.3891,-.8515,-.9899;5.6866,-1.5793,.3135;-1.3659,3.5404,1.0846;-4.2524,-.2023,1.7277;3.3667,-.4239,-1.1264;3.2812,.5385,-1.0481;-2.778,1.3489,-.3123;-2.3383,1.934,.4314;3.992,-.7446,-.3635;-3.3369,.6025,.1493;-1.6746,2.7133,1.4733;-.8677,2.2335,1.6985;4.8906,-1.2097,.7145;4.4724,-1.9558,1.1609;-4.1053,-.4629,.81;-3.5211,-1.2293,.8651;.9283,-2.0065,-1.5196; 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 1058.0844 GEPOL Surface-area 803.0192 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16185140 650.42906281 -1432.59091421 -2366.66278800 934.07187379 -0.14607132 -1559.40346003 777.24160863 2.00633039 46.000024700276 46.000024700276 92.000049400552 -49.263562892772 -4.186881258413 -53.450444151185 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 -681.9152 -681.6079 -681.5307 -532.0531 -532.0374 -531.2551 -531.2230 -531.1920 -530.6722 -192.1318 -35.6884 -34.4410 -34.2920 -32.4931 -32.4144 -31.2190 -31.0835 -31.0101 -30.3918 -17.8705 -17.6417 -17.6236 -17.5719 -17.3270 -16.7446 -16.6977 -16.6851 -16.1174 -15.3136 -15.1379 -14.0107 -13.7576 -13.1968 -13.1000 -12.9352 -12.7848 -12.7618 -12.5198 -12.1784 -12.0163 -11.5698 -11.3882 -11.1014 -11.0684 -10.9620 -10.5072 2.9959 3.2838 3.8228 4.2291 4.7402 5.5052 5.6974 5.8439 5.9698 7.4483 7.8685 7.9794 8.3662 9.3160 9.4556 9.7502 10.4316 12.3183 12.5893 13.5193 14.9134 20.6488 21.1471 21.7501 22.4249 22.6610 22.9104 23.6721 24.1593 24.2995 24.3362 25.6304 25.8941 25.9724 26.0141 26.3966 26.8551 27.4775 27.9136 28.1743 28.4722 29.4503 30.1366 30.6183 30.8439 31.4019 31.4797 31.5240 31.7916 32.1635 32.3085 32.4551 32.7739 33.1421 33.3178 33.8324 33.9836 34.6610 35.6227 35.7034 35.8303 36.5083 36.6603 37.3829 37.9531 38.3333 39.6239 40.9717 42.4104 44.9666 45.7617 46.0905 46.2527 46.4544 46.6110 46.7145 47.1867 47.3141 47.3592 47.6175 47.6640 47.7040 47.8294 48.3138 48.5763 48.6945 48.8928 49.0118 49.0868 49.5164 49.8850 50.0499 51.6099 52.0394 52.2837 52.8860 53.4317 56.2885 62.1428 64.6662 64.7220 64.8597 65.8112 66.1106 67.0557 68.0788 70.2733 71.3282 71.9193 71.9814 72.2882 73.4631 76.5062 77.0450 78.6600 80.4679 82.7784 87.1786 88.7740 89.0354 270.6709 687.4322 688.0883 691.3339 693.6299 697.2104 697.2684 889.8190 890.7270 898.7194 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 0.706814 -0.398830 -0.424102 -0.399831 -0.771712 0.520378 0.547100 0.491485 0.492971 0.491875 -0.860184 0.516960 -0.876290 0.519933 0.520241 0.520241 -0.853696 0.489027 -0.853672 0.491228 -0.853555 0.488302 0.495316 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 4.2932 9.3988 9.4241 9.3998 8.7717 0.4796 0.4529 0.5085 0.5070 0.5081 8.8602 0.4830 8.8763 0.4801 0.4798 0.4798 8.8537 0.5110 8.8537 0.5088 8.8536 0.5117 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 0.7068 -0.3988 -0.4241 -0.3998 -0.7717 0.5204 0.5471 0.4915 0.4930 0.4919 -0.8602 0.5170 -0.8763 0.5199 0.5202 0.5202 -0.8537 0.4890 -0.8537 0.4912 -0.8536 0.4883 0.4953 3.6521 1.0013 0.9875 0.9966 1.8756 0.7534 0.7138 0.7436 0.7424 0.7435 1.7465 0.7222 1.7306 0.7519 0.7520 0.7522 1.7353 0.7524 1.7331 0.7440 1.7347 0.7522 0.7370 3.6521 1.0013 0.9875 0.9966 1.8756 0.7534 0.7138 0.7436 0.7424 0.7435 1.7465 0.7222 1.7306 0.7519 0.7520 0.7522 1.7353 0.7524 1.7331 0.7440 1.7347 0.7522 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9568 0.8207 0.9451 0.8584 0.1248 0.2518 0.7261 0.6237 0.4545 0.7440 0.7429 0.7438 0.7195 0.5223 0.5174 0.5204 0.2345 0.2285 0.2321 0.7363 0.7442 0.7387 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007437836 -782.100522084731 3.84153 -1.28397 2.55756 3.73802 -3.24620 0.49182 2.69269 -2.04807 0.64462 2.68301 6.81967 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:.0224,-.6655,-.2553;-.9093,-1.5191,.3329;-.6409,.0385,-1.3048;.5075,.2489,.6732;1.1633,-1.4173,-.7808;-2.0349,.903,-.7795;2.3868,-.8421,-.9827;5.6882,-1.5892,.3098;-1.3693,3.5524,1.0857;-4.2464,-.2131,1.7233;3.368,-.4243,-1.1257;3.2948,.5396,-1.0521;-2.7747,1.3523,-.3112;-2.3364,1.9384,.4307;3.9948,-.75,-.3659;-3.3345,.6066,.1505;-1.6802,2.7265,1.4763;-.8744,2.2498,1.7135;4.8938,-1.2155,.71;4.4728,-1.9591,1.1583;-4.096,-.4672,.8044;-3.5042,-1.2282,.8553;.9377,-2.0074,-1.5105; 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 650.1856881199 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 1.912e-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 0.009 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:.0224,-.6655,-.2553;-.9093,-1.5191,.3329;-.6409,.0385,-1.3048;.5075,.2489,.6732;1.1633,-1.4173,-.7808;-2.0349,.903,-.7795;2.3868,-.8421,-.9827;5.6882,-1.5892,.3098;-1.3693,3.5524,1.0857;-4.2464,-.2131,1.7233;3.368,-.4243,-1.1257;3.2948,.5396,-1.0521;-2.7747,1.3523,-.3112;-2.3364,1.9384,.4307;3.9948,-.75,-.3659;-3.3345,.6066,.1505;-1.6802,2.7265,1.4763;-.8744,2.2498,1.7135;4.8938,-1.2155,.71;4.4728,-1.9591,1.1583;-4.096,-.4672,.8044;-3.5042,-1.2282,.8553;.9377,-2.0074,-1.5105; 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 1058.7002 GEPOL Surface-area 803.0945 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16188658 650.18568812 -1432.34757470 -2366.18146378 933.83388909 -0.14598665 -1559.39768745 777.23580087 2.00633796 46.000024354033 46.000024354033 92.000048708066 -49.262823658630 -4.186823495088 -53.449647153718 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 -681.9388 -681.6214 -681.5430 -532.0523 -532.0305 -531.2496 -531.2236 -531.1945 -530.6740 -192.1566 -35.6963 -34.4530 -34.3032 -32.4927 -32.4066 -31.2098 -31.0851 -31.0049 -30.3897 -17.8824 -17.6333 -17.6301 -17.5746 -17.3252 -16.7318 -16.7000 -16.6867 -16.1243 -15.3165 -15.1458 -14.0102 -13.7572 -13.1988 -13.0986 -12.9442 -12.7904 -12.7576 -12.5129 -12.1904 -12.0281 -11.5850 -11.3919 -11.0973 -11.0705 -10.9591 -10.5090 2.9995 3.2842 3.8212 4.2295 4.7444 5.5178 5.6998 5.8422 5.9691 7.4398 7.8612 7.9611 8.3635 9.3062 9.4652 9.7472 10.4459 12.2774 12.5592 13.5136 14.8713 20.6538 21.1721 21.7357 22.4139 22.6598 22.9257 23.6532 24.1571 24.2786 24.3256 25.6168 25.8945 25.9705 26.0166 26.3890 26.8632 27.4710 27.9374 28.1628 28.4551 29.4707 30.1215 30.6292 30.8423 31.3927 31.4756 31.5232 31.7946 32.1547 32.2926 32.4815 32.7826 33.1332 33.3049 33.8112 33.9943 34.6432 35.6064 35.7006 35.8337 36.4916 36.7465 37.3860 37.9249 38.3232 39.6206 41.0021 42.4101 44.9545 45.7526 46.0718 46.2408 46.4385 46.6219 46.6759 47.1826 47.3213 47.3645 47.6224 47.6639 47.7037 47.8320 48.3174 48.5687 48.6920 48.8865 48.9798 49.0919 49.5154 49.8779 50.0587 51.5991 52.0098 52.3080 52.8590 53.4321 56.2458 62.0529 64.6614 64.7272 64.8557 65.7836 66.0868 67.0183 68.0793 70.2626 71.4212 71.9152 71.9785 72.2980 73.4374 76.5333 77.1305 78.6297 80.5176 82.6997 87.1495 88.7302 89.0010 270.6211 687.4432 688.0935 691.3244 693.6165 697.2268 697.2795 889.8116 890.6666 898.6863 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 0.709441 -0.399201 -0.424139 -0.399940 -0.772376 0.520751 0.547191 0.491550 0.492743 0.491913 -0.860738 0.516829 -0.876595 0.519839 0.520255 0.520153 -0.853952 0.488768 -0.853650 0.491284 -0.853648 0.488245 0.495276 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 4.2906 9.3992 9.4241 9.3999 8.7724 0.4792 0.4528 0.5084 0.5073 0.5081 8.8607 0.4832 8.8766 0.4802 0.4797 0.4798 8.8540 0.5112 8.8536 0.5087 8.8536 0.5118 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 0.7094 -0.3992 -0.4241 -0.3999 -0.7724 0.5208 0.5472 0.4916 0.4927 0.4919 -0.8607 0.5168 -0.8766 0.5198 0.5203 0.5202 -0.8540 0.4888 -0.8536 0.4913 -0.8536 0.4882 0.4953 3.6485 1.0009 0.9879 0.9967 1.8746 0.7531 0.7136 0.7436 0.7426 0.7435 1.7455 0.7223 1.7303 0.7524 0.7520 0.7522 1.7347 0.7525 1.7332 0.7439 1.7346 0.7526 0.7370 3.6485 1.0009 0.9879 0.9967 1.8746 0.7531 0.7136 0.7436 0.7426 0.7435 1.7455 0.7223 1.7303 0.7524 0.7520 0.7522 1.7347 0.7525 1.7332 0.7439 1.7346 0.7526 0.7370 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9558 0.8189 0.9453 0.8573 0.1266 0.2519 0.7261 0.6217 0.4540 0.7440 0.7431 0.7437 0.7196 0.5220 0.5186 0.5204 0.2335 0.2287 0.2324 0.7368 0.7441 0.7382 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007433329 -782.100549732697 3.96975 -1.36209 2.60766 3.79352 -3.29400 0.49952 2.71754 -2.05913 0.65841 2.73549 6.95307 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:.0212,-.6665,-.2553;-.9116,-1.5241,.3269;-.6407,.0435,-1.3023;.5051,.2451,.6772;1.1626,-1.4169,-.7811;-2.0331,.9032,-.7778;2.3872,-.8447,-.9821;5.688,-1.5925,.3076;-1.3734,3.558,1.0827;-4.242,-.2174,1.7243;3.368,-.4254,-1.1243;3.2943,.5383,-1.0528;-2.7742,1.3521,-.3108;-2.3384,1.9402,.4306;3.9955,-.7493,-.3644;-3.3332,.6059,.1512;-1.6845,2.7332,1.4757;-.8789,2.2575,1.7152;4.8951,-1.2176,.7095;4.473,-1.9604,1.1581;-4.0922,-.4694,.8048;-3.497,-1.228,.8536;.9381,-2.0068,-1.5109; 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 650.0844626869 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 1.914e-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 0.011 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:.0212,-.6665,-.2553;-.9116,-1.5241,.3269;-.6407,.0435,-1.3023;.5051,.2451,.6772;1.1626,-1.4169,-.7811;-2.0331,.9032,-.7778;2.3872,-.8447,-.9821;5.688,-1.5925,.3076;-1.3734,3.558,1.0827;-4.242,-.2174,1.7243;3.368,-.4254,-1.1243;3.2943,.5383,-1.0528;-2.7742,1.3521,-.3108;-2.3384,1.9402,.4306;3.9955,-.7493,-.3644;-3.3332,.6059,.1512;-1.6845,2.7332,1.4757;-.8789,2.2575,1.7152;4.8951,-1.2176,.7095;4.473,-1.9604,1.1581;-4.0922,-.4694,.8048;-3.497,-1.228,.8536;.9381,-2.0068,-1.5109; 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 1058.3960 GEPOL Surface-area 802.9590 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16186190 650.08446269 -1432.24632458 -2365.97341074 933.72708616 -0.14602217 -1559.39496624 777.23310434 2.00634141 46.000026279284 46.000026279284 92.000052558569 -49.262625590076 -4.186801213887 -53.449426803963 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 -681.9510 -681.6127 -681.5421 -532.0571 -532.0239 -531.2335 -531.2255 -531.1970 -530.6775 -192.1573 -35.6928 -34.4510 -34.3012 -32.4926 -32.4054 -31.2058 -31.0860 -31.0022 -30.3954 -17.8878 -17.6345 -17.6313 -17.5763 -17.3249 -16.7250 -16.7003 -16.6887 -16.1254 -15.3138 -15.1430 -14.0085 -13.7548 -13.1988 -13.0966 -12.9459 -12.7878 -12.7570 -12.5110 -12.1913 -12.0257 -11.5867 -11.3950 -11.0943 -11.0711 -10.9569 -10.5110 3.0004 3.2851 3.8215 4.2300 4.7475 5.5232 5.6997 5.8423 5.9690 7.4352 7.8608 7.9638 8.3619 9.3061 9.4700 9.7457 10.4398 12.2587 12.5686 13.5104 14.8556 20.6503 21.1734 21.7366 22.4175 22.6559 22.9240 23.6457 24.1567 24.2750 24.3245 25.6154 25.8950 25.9729 26.0185 26.3885 26.8669 27.4702 27.9421 28.1671 28.4512 29.4733 30.1193 30.6360 30.8429 31.3943 31.4810 31.5278 31.8001 32.1514 32.2867 32.4777 32.7826 33.1294 33.3042 33.8062 34.0078 34.6414 35.6073 35.6990 35.8413 36.4811 36.7652 37.3785 37.9128 38.3257 39.6224 41.0201 42.4090 44.9473 45.7571 46.0656 46.2294 46.4366 46.6257 46.6674 47.1805 47.3225 47.3698 47.6263 47.6646 47.7037 47.8337 48.3165 48.5582 48.6857 48.8662 48.9629 49.0889 49.5146 49.8744 50.0569 51.5995 52.0040 52.3064 52.8509 53.4342 56.2344 62.0509 64.6603 64.7233 64.8535 65.7798 66.0714 66.9928 68.0902 70.2587 71.4580 71.9167 71.9792 72.3025 73.4423 76.5431 77.1613 78.6178 80.5431 82.6951 87.1275 88.7071 88.9912 270.6072 687.4514 688.0930 691.3273 693.6135 697.2230 697.2790 889.8041 890.6451 898.6663 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 0.710328 -0.399626 -0.424392 -0.400112 -0.772091 0.520796 0.547151 0.491576 0.492647 0.491932 -0.860704 0.516771 -0.876791 0.519777 0.520267 0.520160 -0.853865 0.488709 -0.853684 0.491299 -0.853635 0.488188 0.495297 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 4.2897 9.3996 9.4244 9.4001 8.7721 0.4792 0.4528 0.5084 0.5074 0.5081 8.8607 0.4832 8.8768 0.4802 0.4797 0.4798 8.8539 0.5113 8.8537 0.5087 8.8536 0.5118 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 0.7103 -0.3996 -0.4244 -0.4001 -0.7721 0.5208 0.5472 0.4916 0.4926 0.4919 -0.8607 0.5168 -0.8768 0.5198 0.5203 0.5202 -0.8539 0.4887 -0.8537 0.4913 -0.8536 0.4882 0.4953 3.6472 1.0004 0.9876 0.9965 1.8749 0.7531 0.7136 0.7435 0.7427 0.7434 1.7455 0.7224 1.7300 0.7525 0.7520 0.7522 1.7347 0.7524 1.7332 0.7439 1.7347 0.7527 0.7370 3.6472 1.0004 0.9876 0.9965 1.8749 0.7531 0.7136 0.7435 0.7427 0.7434 1.7455 0.7224 1.7300 0.7525 0.7520 0.7522 1.7347 0.7524 1.7332 0.7439 1.7347 0.7527 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9549 0.8181 0.9454 0.8576 0.1271 0.2520 0.7261 0.6212 0.4540 0.7439 0.7432 0.7437 0.7197 0.5220 0.5189 0.5203 0.2334 0.2287 0.2325 0.7371 0.7441 0.7381 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007431906 -782.100535940065 3.98375 -1.36825 2.61549 3.80361 -3.30433 0.49927 2.71547 -2.06031 0.65516 2.74214 6.96996 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:.0202,-.6689,-.2554;-.9133,-1.5276,.3262;-.643,.0435,-1.3017;.5048,.243,.6768;1.1608,-1.4167,-.7826;-2.0283,.9066,-.7762;2.3852,-.8445,-.9825;5.6894,-1.5944,.3069;-1.3845,3.5692,1.0849;-4.2332,-.2239,1.7244;3.3672,-.4268,-1.1235;3.2966,.5367,-1.0497;-2.7723,1.3531,-.3106;-2.3414,1.9448,.4299;3.9949,-.7546,-.3655;-3.3289,.6047,.1515;-1.6936,2.7433,1.4771;-.887,2.2701,1.7166;4.8954,-1.2214,.7084;4.4746,-1.965,1.1567;-4.084,-.4729,.8039;-3.4874,-1.2306,.8503;.9367,-2.0096,-1.5101; 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 649.9728521363 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 1.912e-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:.0202,-.6689,-.2554;-.9133,-1.5276,.3262;-.643,.0435,-1.3017;.5048,.243,.6768;1.1608,-1.4167,-.7826;-2.0283,.9066,-.7762;2.3852,-.8445,-.9825;5.6894,-1.5944,.3069;-1.3845,3.5692,1.0849;-4.2332,-.2239,1.7244;3.3672,-.4268,-1.1235;3.2966,.5367,-1.0497;-2.7723,1.3531,-.3106;-2.3414,1.9448,.4299;3.9949,-.7546,-.3655;-3.3289,.6047,.1515;-1.6936,2.7433,1.4771;-.887,2.2701,1.7166;4.8954,-1.2214,.7084;4.4746,-1.965,1.1567;-4.084,-.4729,.8039;-3.4874,-1.2306,.8503;.9367,-2.0096,-1.5101; 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 1058.2387 GEPOL Surface-area 803.0111 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16187876 649.97285214 -1432.13473090 -2365.75553391 933.62080301 -0.14597788 -1559.39365843 777.23177967 2.00634315 46.000027096232 46.000027096232 92.000054192465 -49.262503873422 -4.186783439163 -53.449287312585 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 -681.9354 -681.6164 -681.5511 -532.0479 -532.0244 -531.2440 -531.2278 -531.1937 -530.6861 -192.1675 -35.6865 -34.4442 -34.3030 -32.4871 -32.4043 -31.2095 -31.0855 -31.0049 -30.4061 -17.8915 -17.6361 -17.6299 -17.5767 -17.3291 -16.7285 -16.7006 -16.6898 -16.1256 -15.3109 -15.1408 -14.0061 -13.7537 -13.1969 -13.0960 -12.9455 -12.7855 -12.7555 -12.5075 -12.1914 -12.0259 -11.5889 -11.3991 -11.0955 -11.0711 -10.9583 -10.5184 3.0017 3.2862 3.8219 4.2302 4.7482 5.5275 5.6997 5.8413 5.9700 7.4271 7.8576 7.9606 8.3594 9.3059 9.4730 9.7449 10.4402 12.2328 12.5813 13.5062 14.8356 20.6528 21.1741 21.7340 22.4141 22.6495 22.9259 23.6394 24.1613 24.2665 24.3282 25.6118 25.8968 25.9730 26.0197 26.3826 26.8691 27.4669 27.9417 28.1755 28.4477 29.4653 30.1191 30.6349 30.8418 31.3942 31.4825 31.5331 31.8027 32.1600 32.2809 32.4766 32.7824 33.1246 33.2995 33.8013 34.0253 34.6374 35.5970 35.6918 35.8403 36.4695 36.7942 37.3666 37.8895 38.3233 39.6254 41.0387 42.4105 44.9423 45.7592 46.0600 46.2174 46.4307 46.6281 46.6606 47.1794 47.3211 47.3668 47.6251 47.6636 47.7035 47.8324 48.3186 48.5373 48.6772 48.8541 48.9482 49.0880 49.5169 49.8739 50.0486 51.5939 52.0039 52.3125 52.8364 53.4365 56.2246 62.0750 64.6634 64.7302 64.8557 65.7696 66.0315 66.9683 68.0840 70.2628 71.4970 71.9238 71.9822 72.3106 73.4535 76.5544 77.1863 78.6109 80.5415 82.6989 87.0914 88.6814 88.9728 270.5849 687.4512 688.0951 691.3177 693.6123 697.2164 697.2832 889.7958 890.6194 898.6423 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 0.711082 -0.400140 -0.424976 -0.400328 -0.771333 0.520829 0.547334 0.491558 0.492554 0.491973 -0.860808 0.516734 -0.876936 0.519685 0.520274 0.520208 -0.853999 0.488734 -0.853685 0.491305 -0.853644 0.488115 0.495465 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 4.2889 9.4001 9.4250 9.4003 8.7713 0.4792 0.4527 0.5084 0.5074 0.5080 8.8608 0.4833 8.8769 0.4803 0.4797 0.4798 8.8540 0.5113 8.8537 0.5087 8.8536 0.5119 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 0.7111 -0.4001 -0.4250 -0.4003 -0.7713 0.5208 0.5473 0.4916 0.4926 0.4920 -0.8608 0.5167 -0.8769 0.5197 0.5203 0.5202 -0.8540 0.4887 -0.8537 0.4913 -0.8536 0.4881 0.4955 3.6460 0.9999 0.9869 0.9961 1.8759 0.7532 0.7134 0.7436 0.7428 0.7434 1.7453 0.7224 1.7298 0.7528 0.7520 0.7521 1.7345 0.7522 1.7332 0.7439 1.7347 0.7529 0.7368 3.6460 0.9999 0.9869 0.9961 1.8759 0.7532 0.7134 0.7436 0.7428 0.7434 1.7453 0.7224 1.7298 0.7528 0.7520 0.7521 1.7345 0.7522 1.7332 0.7439 1.7347 0.7529 0.7368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9539 0.8166 0.9455 0.8589 0.1278 0.2518 0.7259 0.6206 0.4538 0.7439 0.7432 0.7437 0.7197 0.5220 0.5196 0.5200 0.2329 0.2287 0.2326 0.7374 0.7441 0.7379 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007429236 -782.100563431656 4.00010 -1.37086 2.62924 3.82047 -3.32259 0.49788 2.71855 -2.06100 0.65755 2.75557 7.00411 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:.0189,-.6737,-.2551;-.9179,-1.5333,.3211;-.6437,.0447,-1.2998;.5017,.2344,.6815;1.158,-1.4183,-.7846;-2.019,.9098,-.7719;2.3826,-.8456,-.9801;5.6892,-1.6043,.3012;-1.4027,3.5896,1.0849;-4.2161,-.2355,1.7227;3.3659,-.4303,-1.1214;3.2978,.5338,-1.0518;-2.768,1.3548,-.311;-2.3459,1.9533,.4274;3.9947,-.7558,-.3634;-3.3227,.605,.1522;-1.7131,2.7654,1.4787;-.9073,2.2956,1.7277;4.8978,-1.2292,.706;4.4754,-1.9718,1.1544;-4.0663,-.4814,.8014;-3.4651,-1.2355,.8457;.9347,-2.0137,-1.5103; 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 649.7921211104 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 1.909e-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:.0189,-.6737,-.2551;-.9179,-1.5333,.3211;-.6437,.0447,-1.2998;.5017,.2344,.6815;1.158,-1.4183,-.7846;-2.019,.9098,-.7719;2.3826,-.8456,-.9801;5.6892,-1.6043,.3012;-1.4027,3.5896,1.0849;-4.2161,-.2355,1.7227;3.3659,-.4303,-1.1214;3.2978,.5338,-1.0518;-2.768,1.3548,-.311;-2.3459,1.9533,.4274;3.9947,-.7558,-.3634;-3.3227,.605,.1522;-1.7131,2.7654,1.4787;-.9073,2.2956,1.7277;4.8978,-1.2292,.706;4.4754,-1.9718,1.1544;-4.0663,-.4814,.8014;-3.4651,-1.2355,.8457;.9347,-2.0137,-1.5103; 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 1632 GEPOL Volume 1057.7253 GEPOL Surface-area 803.2186 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16192066 649.79212111 -1431.95404178 -2365.40139618 933.44735440 -0.14603729 -1559.39180916 777.22988849 2.00634565 46.000029133410 46.000029133410 92.000058266819 -49.262418413283 -4.186788340606 -53.449206753889 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 -681.9424 -681.6135 -681.5537 -532.0506 -532.0245 -531.2274 -531.2254 -531.1934 -530.6891 -192.1688 -35.6840 -34.4412 -34.3021 -32.4823 -32.4031 -31.2026 -31.0842 -30.9997 -30.4186 -17.8986 -17.6429 -17.6278 -17.5756 -17.3344 -16.7165 -16.6994 -16.6904 -16.1294 -15.3095 -15.1385 -14.0019 -13.7482 -13.1973 -13.0890 -12.9446 -12.7864 -12.7540 -12.5059 -12.1906 -12.0239 -11.5891 -11.4060 -11.0899 -11.0699 -10.9540 -10.5263 3.0038 3.2860 3.8242 4.2278 4.7471 5.5346 5.7024 5.8421 5.9703 7.4165 7.8501 7.9544 8.3552 9.3049 9.4928 9.7388 10.4419 12.2071 12.6053 13.5074 14.8299 20.6653 21.1751 21.7295 22.4186 22.6391 22.9257 23.6325 24.1630 24.2612 24.3268 25.6090 25.9009 25.9734 26.0257 26.3782 26.8737 27.4613 27.9399 28.1848 28.4367 29.4521 30.1244 30.6267 30.8462 31.3933 31.4899 31.5454 31.8146 32.1459 32.2693 32.4719 32.7667 33.1259 33.2859 33.7911 34.0453 34.6356 35.5862 35.6897 35.8487 36.4514 36.8321 37.3588 37.8606 38.3236 39.6249 41.0715 42.4133 44.9342 45.7671 46.0627 46.2243 46.4287 46.6385 46.6658 47.1780 47.3241 47.3690 47.6344 47.6664 47.7068 47.8359 48.3172 48.5000 48.6698 48.8519 48.9396 49.0811 49.5197 49.8813 50.0469 51.5890 52.0051 52.3299 52.8189 53.4433 56.2275 62.1372 64.6641 64.7251 64.8572 65.7591 65.9868 66.9418 68.0915 70.2901 71.5465 71.9344 71.9839 72.3252 73.4774 76.5440 77.2237 78.5735 80.5422 82.7227 87.0478 88.6740 88.9671 270.5807 687.4593 688.0955 691.3088 693.6061 697.2149 697.2752 889.7780 890.6156 898.6175 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 0.711253 -0.400685 -0.426189 -0.400173 -0.769846 0.521127 0.547802 0.491574 0.492183 0.491992 -0.860947 0.516749 -0.877446 0.519400 0.520330 0.520305 -0.853782 0.488677 -0.853769 0.491286 -0.853795 0.488010 0.495944 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 9.4007 9.4262 9.4002 8.7698 0.4789 0.4522 0.5084 0.5078 0.5080 8.8609 0.4833 8.8774 0.4806 0.4797 0.4797 8.8538 0.5113 8.8538 0.5087 8.8538 0.5120 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 0.7113 -0.4007 -0.4262 -0.4002 -0.7698 0.5211 0.5478 0.4916 0.4922 0.4920 -0.8609 0.5167 -0.8774 0.5194 0.5203 0.5203 -0.8538 0.4887 -0.8538 0.4913 -0.8538 0.4880 0.4959 3.6454 0.9994 0.9852 0.9962 1.8777 0.7530 0.7128 0.7436 0.7431 0.7434 1.7452 0.7224 1.7291 0.7534 0.7519 0.7519 1.7346 0.7516 1.7330 0.7439 1.7346 0.7535 0.7365 3.6454 0.9994 0.9852 0.9962 1.8777 0.7530 0.7128 0.7436 0.7431 0.7434 1.7452 0.7224 1.7291 0.7534 0.7519 0.7519 1.7346 0.7516 1.7330 0.7439 1.7346 0.7535 0.7365 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9521 0.8133 0.9471 0.8618 0.1294 0.2513 0.7254 0.6188 0.4536 0.7439 0.7436 0.7437 0.7197 0.5220 0.5209 0.5197 0.2322 0.2286 0.2328 0.7384 0.7441 0.7373 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007423766 -782.100592954819 4.02450 -1.37447 2.65003 3.86251 -3.35914 0.50338 2.71923 -2.05970 0.65953 2.77688 7.05827 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:.0177,-.6764,-.2541;-.9193,-1.538,.318;-.6448,.0457,-1.2966;.4981,.2277,.6867;1.1564,-1.4188,-.7863;-2.0119,.916,-.7705;2.3825,-.8492,-.9816;5.689,-1.6097,.2974;-1.4201,3.6041,1.0836;-4.2005,-.2428,1.7235;3.365,-.4326,-1.1208;3.2963,.5311,-1.0474;-2.7654,1.3556,-.3118;-2.3509,1.9579,.4268;3.994,-.7618,-.3648;-3.3142,.6007,.1504;-1.7277,2.7799,1.4798;-.9202,2.3166,1.7367;4.8989,-1.2339,.7039;4.4768,-1.9763,1.153;-4.0547,-.4856,.8007;-3.4487,-1.2364,.8396;.9327,-2.0158,-1.5108; 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 649.7254077012 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 1.909e-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 0.011 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:.0177,-.6764,-.2541;-.9193,-1.538,.318;-.6448,.0457,-1.2966;.4981,.2277,.6867;1.1564,-1.4188,-.7863;-2.0119,.916,-.7705;2.3825,-.8492,-.9816;5.689,-1.6097,.2974;-1.4201,3.6041,1.0836;-4.2005,-.2428,1.7235;3.365,-.4326,-1.1208;3.2963,.5311,-1.0474;-2.7654,1.3556,-.3118;-2.3509,1.9579,.4268;3.994,-.7618,-.3648;-3.3142,.6007,.1504;-1.7277,2.7799,1.4798;-.9202,2.3166,1.7367;4.8989,-1.2339,.7039;4.4768,-1.9763,1.153;-4.0547,-.4856,.8007;-3.4487,-1.2364,.8396;.9327,-2.0158,-1.5108; 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 1057.3848 GEPOL Surface-area 803.5086 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16195602 649.72540770 -1431.88736372 -2365.26702371 933.37965999 -0.14613983 -1559.39528080 777.23332478 2.00634125 46.000028523363 46.000028523363 92.000057046726 -49.262824717456 -4.186851215948 -53.449675933404 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 -681.9437 -681.6126 -681.5546 -532.0500 -532.0267 -531.2299 -531.2202 -531.1935 -530.6870 -192.1658 -35.6877 -34.4440 -34.3035 -32.4835 -32.4061 -31.1983 -31.0848 -30.9964 -30.4196 -17.9050 -17.6470 -17.6277 -17.5793 -17.3338 -16.7075 -16.7012 -16.6896 -16.1319 -15.3123 -15.1407 -14.0017 -13.7472 -13.1984 -13.0849 -12.9455 -12.7897 -12.7544 -12.5068 -12.1917 -12.0235 -11.5888 -11.4054 -11.0883 -11.0706 -10.9526 -10.5263 3.0049 3.2859 3.8244 4.2269 4.7484 5.5429 5.7051 5.8416 5.9703 7.4118 7.8471 7.9571 8.3617 9.3083 9.5006 9.7361 10.4371 12.2048 12.6124 13.5113 14.8378 20.6661 21.1719 21.7257 22.4165 22.6377 22.9244 23.6256 24.1719 24.2594 24.3286 25.6080 25.8999 25.9761 26.0289 26.3787 26.8809 27.4569 27.9443 28.2021 28.4362 29.4495 30.1191 30.6223 30.8543 31.3947 31.5045 31.5409 31.8127 32.1522 32.2555 32.4628 32.7626 33.1328 33.2710 33.7858 34.0680 34.6380 35.5708 35.6835 35.8591 36.4417 36.8269 37.3622 37.8457 38.3284 39.6365 41.1002 42.4175 44.9356 45.7719 46.0616 46.2361 46.4328 46.6504 46.6829 47.1780 47.3266 47.3734 47.6365 47.6665 47.7078 47.8386 48.3163 48.4753 48.6687 48.8632 48.9466 49.0792 49.5169 49.8812 50.0478 51.5910 52.0062 52.3448 52.8124 53.4500 56.2354 62.1566 64.6610 64.7269 64.8526 65.7685 65.9900 66.9188 68.0778 70.2983 71.6096 71.9280 71.9831 72.3240 73.4917 76.5603 77.2527 78.5764 80.5659 82.7366 87.0422 88.6860 88.9752 270.5997 687.4602 688.0978 691.3103 693.6094 697.2064 697.2891 889.7826 890.6290 898.6148 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 0.710630 -0.400583 -0.426309 -0.399624 -0.769564 0.521124 0.547790 0.491548 0.491992 0.492036 -0.860933 0.516866 -0.877538 0.519281 0.520374 0.520267 -0.853868 0.488776 -0.853724 0.491278 -0.853817 0.487961 0.496039 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 4.2894 9.4006 9.4263 9.3996 8.7696 0.4789 0.4522 0.5085 0.5080 0.5080 8.8609 0.4831 8.8775 0.4807 0.4796 0.4797 8.8539 0.5112 8.8537 0.5087 8.8538 0.5120 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 0.7106 -0.4006 -0.4263 -0.3996 -0.7696 0.5211 0.5478 0.4915 0.4920 0.4920 -0.8609 0.5169 -0.8775 0.5193 0.5204 0.5203 -0.8539 0.4888 -0.8537 0.4913 -0.8538 0.4880 0.4960 3.6460 0.9994 0.9850 0.9968 1.8780 0.7531 0.7128 0.7436 0.7433 0.7434 1.7451 0.7223 1.7290 0.7538 0.7519 0.7518 1.7343 0.7512 1.7331 0.7439 1.7347 0.7538 0.7364 3.6460 0.9994 0.9850 0.9968 1.8780 0.7531 0.7128 0.7436 0.7433 0.7434 1.7451 0.7223 1.7290 0.7538 0.7519 0.7518 1.7343 0.7512 1.7331 0.7439 1.7347 0.7538 0.7364 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9514 0.8123 0.9488 0.8624 0.1302 0.2511 0.7253 0.6181 0.4539 0.7439 0.7438 0.7437 0.7196 0.5219 0.5219 0.5192 0.2315 0.2287 0.2332 0.7389 0.7441 0.7368 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007421374 -782.100612368418 4.04710 -1.37811 2.66898 3.89089 -3.38205 0.50884 2.70874 -2.05023 0.65851 2.79572 7.10614 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:.0177,-.6764,-.2541;-.9193,-1.538,.318;-.6448,.0457,-1.2966;.4981,.2277,.6867;1.1564,-1.4188,-.7863;-2.0119,.916,-.7705;2.3825,-.8492,-.9816;5.689,-1.6097,.2974;-1.4201,3.6041,1.0836;-4.2005,-.2428,1.7235;3.365,-.4326,-1.1208;3.2963,.5311,-1.0474;-2.7654,1.3556,-.3118;-2.3509,1.9579,.4268;3.994,-.7618,-.3648;-3.3142,.6007,.1504;-1.7277,2.7799,1.4798;-.9202,2.3166,1.7367;4.8989,-1.2339,.7039;4.4768,-1.9763,1.153;-4.0547,-.4856,.8007;-3.4487,-1.2364,.8396;.9327,-2.0158,-1.5108; 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 649.7254077012 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 1.909e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:.0177,-.6764,-.2541;-.9193,-1.538,.318;-.6448,.0457,-1.2966;.4981,.2277,.6867;1.1564,-1.4188,-.7863;-2.0119,.916,-.7705;2.3825,-.8492,-.9816;5.689,-1.6097,.2974;-1.4201,3.6041,1.0836;-4.2005,-.2428,1.7235;3.365,-.4326,-1.1208;3.2963,.5311,-1.0474;-2.7654,1.3556,-.3118;-2.3509,1.9579,.4268;3.994,-.7618,-.3648;-3.3142,.6007,.1504;-1.7277,2.7799,1.4798;-.9202,2.3166,1.7367;4.8989,-1.2339,.7039;4.4768,-1.9763,1.153;-4.0547,-.4856,.8007;-3.4487,-1.2364,.8396;.9327,-2.0158,-1.5108; 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 1057.3848 GEPOL Surface-area 803.5086 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16195067 649.72540770 -1431.88735837 -2365.26661454 933.37925616 -0.14613974 -1559.39481462 777.23286395 2.00634184 46.000028524093 46.000028524093 92.000057048187 -49.262813771742 -4.186850935763 -53.449664707505 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 -681.9434 -681.6130 -681.5527 -532.0480 -532.0239 -531.2300 -531.2226 -531.1941 -530.6868 -192.1655 -35.6876 -34.4440 -34.3030 -32.4826 -32.4053 -31.1988 -31.0849 -30.9967 -30.4195 -17.9046 -17.6464 -17.6270 -17.5788 -17.3336 -16.7079 -16.7014 -16.6898 -16.1318 -15.3120 -15.1406 -14.0014 -13.7469 -13.1982 -13.0852 -12.9453 -12.7895 -12.7544 -12.5064 -12.1915 -12.0238 -11.5886 -11.4050 -11.0884 -11.0707 -10.9527 -10.5262 3.0049 3.2859 3.8243 4.2269 4.7485 5.5431 5.7051 5.8414 5.9702 7.4119 7.8472 7.9573 8.3620 9.3086 9.5008 9.7365 10.4375 12.2048 12.6126 13.5114 14.8380 20.6662 21.1721 21.7259 22.4167 22.6382 22.9246 23.6258 24.1718 24.2594 24.3286 25.6080 25.9000 25.9762 26.0286 26.3788 26.8808 27.4569 27.9443 28.2022 28.4364 29.4495 30.1191 30.6223 30.8543 31.3947 31.5046 31.5410 31.8127 32.1522 32.2554 32.4631 32.7626 33.1327 33.2711 33.7860 34.0681 34.6381 35.5710 35.6837 35.8591 36.4418 36.8269 37.3623 37.8457 38.3287 39.6367 41.1003 42.4178 44.9358 45.7722 46.0621 46.2366 46.4332 46.6507 46.6833 47.1780 47.3266 47.3731 47.6363 47.6663 47.7076 47.8386 48.3162 48.4752 48.6686 48.8632 48.9467 49.0792 49.5174 49.8815 50.0479 51.5912 52.0064 52.3447 52.8126 53.4502 56.2355 62.1567 64.6608 64.7268 64.8524 65.7685 65.9900 66.9189 68.0782 70.2984 71.6099 71.9277 71.9829 72.3240 73.4918 76.5608 77.2532 78.5770 80.5665 82.7367 87.0423 88.6860 88.9754 270.5999 687.4597 688.0979 691.3092 693.6097 697.2079 697.2903 889.7829 890.6298 898.6153 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 0.710623 -0.400571 -0.426318 -0.399616 -0.769570 0.521128 0.547789 0.491550 0.492000 0.492035 -0.860887 0.516852 -0.877513 0.519267 0.520372 0.520259 -0.853907 0.488770 -0.853737 0.491282 -0.853821 0.487968 0.496046 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 4.2894 9.4006 9.4263 9.3996 8.7696 0.4789 0.4522 0.5084 0.5080 0.5080 8.8609 0.4831 8.8775 0.4807 0.4796 0.4797 8.8539 0.5112 8.8537 0.5087 8.8538 0.5120 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 0.7106 -0.4006 -0.4263 -0.3996 -0.7696 0.5211 0.5478 0.4916 0.4920 0.4920 -0.8609 0.5169 -0.8775 0.5193 0.5204 0.5203 -0.8539 0.4888 -0.8537 0.4913 -0.8538 0.4880 0.4960 3.6460 0.9994 0.9850 0.9968 1.8780 0.7531 0.7128 0.7436 0.7433 0.7434 1.7452 0.7223 1.7290 0.7538 0.7519 0.7518 1.7342 0.7512 1.7331 0.7439 1.7347 0.7538 0.7364 3.6460 0.9994 0.9850 0.9968 1.8780 0.7531 0.7128 0.7436 0.7433 0.7434 1.7452 0.7223 1.7290 0.7538 0.7519 0.7518 1.7342 0.7512 1.7331 0.7439 1.7347 0.7538 0.7364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9514 0.8122 0.9488 0.8625 0.1303 0.2510 0.7253 0.6181 0.4540 0.7439 0.7437 0.7437 0.7196 0.5219 0.5220 0.5192 0.2315 0.2287 0.2333 0.7389 0.7441 0.7368 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007421374 -782.100607026411 4.04710 -1.37802 2.66908 3.89089 -3.38234 0.50856 2.70874 -2.05041 0.65833 2.79571 7.10614