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:-.0981,-.5968,-.7174;.9744,-.5047,-1.5929;.3282,-1.1103,.5225;-.6306,.6988,-.5124;-1.1184,-1.5186,-1.2238;-2.1932,-1.764,-.4297;3.3868,.8664,-.8874;2.6355,-.0232,2.491;.582,2.1999,-.1819;-4.2143,.7282,.8428;3.3385,1.309,-.025;2.5067,1.9506,-.055;-3.0513,-1.929,.2098;-3.2544,-1.0267,.6768;3.1502,.5608,.6989;-2.7984,-2.5638,.8971;1.3383,2.7933,-.055;1.3586,3.3472,-.845;2.8395,-.4493,1.6495;1.9922,-.8084,1.3397;-3.4685,.3092,1.2883;-2.7023,.8397,1.0367;-1.4266,-1.2941,-2.1109; 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 675.5069487581 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 1.962e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0981,-.5968,-.7174;.9744,-.5047,-1.5929;.3282,-1.1103,.5225;-.6306,.6988,-.5124;-1.1184,-1.5186,-1.2238;-2.1932,-1.764,-.4297;3.3868,.8664,-.8874;2.6355,-.0232,2.491;.582,2.1999,-.1819;-4.2143,.7282,.8428;3.3385,1.309,-.025;2.5067,1.9506,-.055;-3.0513,-1.929,.2098;-3.2544,-1.0267,.6768;3.1502,.5608,.6989;-2.7984,-2.5638,.8971;1.3383,2.7933,-.055;1.3586,3.3472,-.845;2.8395,-.4493,1.6495;1.9922,-.8084,1.3397;-3.4685,.3092,1.2883;-2.7023,.8397,1.0367;-1.4266,-1.2941,-2.1109; 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 1621 GEPOL Volume 1054.8601 GEPOL Surface-area 784.1924 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16603716 675.50694876 -1457.67298592 -2415.57560943 957.90262351 -0.14668670 -1559.38565748 777.21962032 2.00636425 46.000019425792 46.000019425792 92.000038851583 -49.259190858155 -4.187895004314 -53.447085862469 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 -681.8918 -681.8570 -681.6178 -532.1236 -532.0343 -531.2176 -531.1979 -531.1927 -530.7574 -192.2409 -35.7614 -34.5175 -34.3915 -32.5391 -32.4178 -31.1984 -31.0821 -30.9756 -30.4730 -17.7863 -17.6295 -17.6162 -17.5879 -17.5244 -16.7971 -16.7183 -16.6976 -16.1310 -15.3677 -15.2416 -13.9523 -13.7479 -13.3289 -13.1679 -13.0198 -12.8190 -12.7454 -12.6001 -12.2367 -12.1613 -11.6713 -11.4515 -11.0791 -11.0056 -10.9690 -10.5836 2.8479 3.2672 4.1088 4.3154 4.6942 4.7813 5.6579 6.2255 6.5893 7.5745 8.0757 8.2978 8.4880 9.3125 9.7619 9.8892 10.2732 12.5355 12.6309 13.3641 14.8534 20.8090 21.4717 21.5351 21.7737 23.0169 23.2415 23.7213 24.0157 24.1788 24.8035 25.5383 25.6096 26.0048 26.1780 26.4588 26.9978 27.3842 27.7014 28.1588 28.7984 29.6544 29.9886 30.6242 30.9339 31.1588 31.3962 31.7650 31.9460 32.0753 32.2934 32.4552 32.6361 33.2288 33.5177 33.9081 34.2488 34.8788 35.3216 35.4234 35.9483 36.3637 37.0672 37.5900 38.4721 39.3310 40.3382 41.0432 43.0037 44.9098 46.0134 46.1313 46.2139 46.2493 46.5075 46.6762 47.2274 47.2789 47.3911 47.5701 47.6427 47.7237 48.1755 48.5618 48.7265 48.8705 48.9328 49.1146 49.1965 49.3012 49.9999 50.5571 51.3471 51.8023 52.0258 52.9189 54.3128 56.3083 62.1678 64.6573 65.5988 66.1654 66.6409 66.8518 67.6226 67.8090 68.3606 70.2774 72.1270 72.3767 72.9433 73.6927 76.2133 76.2664 79.2702 80.1985 82.9762 87.6014 88.8221 88.9864 270.4593 688.0233 688.3730 692.7784 694.0190 697.2133 697.3797 889.7343 890.8702 898.8598 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 0.715085 -0.393871 -0.407997 -0.413045 -0.770891 0.543042 0.516694 0.491587 0.490887 0.491116 -0.850021 0.522433 -0.857584 0.519168 0.523500 0.516070 -0.873525 0.491167 -0.874994 0.492594 -0.856262 0.487023 0.497823 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2849 9.3939 9.4080 9.4130 8.7709 0.4570 0.4833 0.5084 0.5091 0.5089 8.8500 0.4776 8.8576 0.4808 0.4765 0.4839 8.8735 0.5088 8.8750 0.5074 8.8563 0.5130 0.5022 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7151 -0.3939 -0.4080 -0.4130 -0.7709 0.5430 0.5167 0.4916 0.4909 0.4911 -0.8500 0.5224 -0.8576 0.5192 0.5235 0.5161 -0.8735 0.4912 -0.8750 0.4926 -0.8563 0.4870 0.4978 3.6382 1.0074 0.9989 0.9976 1.8787 0.7177 0.7251 0.7444 0.7707 0.7441 1.7598 0.7477 1.7514 0.7526 0.7450 0.7230 1.7131 0.7449 1.7140 0.7712 1.7293 0.7550 0.7340 3.6382 1.0074 0.9989 0.9976 1.8787 0.7177 0.7251 0.7444 0.7707 0.7441 1.7598 0.7477 1.7514 0.7526 0.7450 0.7230 1.7131 0.7449 1.7140 0.7712 1.7293 0.7550 0.7340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9670 0.8722 0.8629 0.8522 0.2611 0.7243 0.4499 0.7168 0.7450 0.6876 0.7447 0.5016 0.4923 0.2455 0.5258 0.7209 0.2262 0.2542 0.7453 0.6789 0.7362 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008009132 -782.101922056154 -1.90063 0.43052 -1.47011 4.75679 -3.26144 1.49535 5.53323 -5.17125 0.36198 2.12799 5.40892 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:-.098,-.5992,-.717;.9736,-.5073,-1.5943;.3283,-1.1148,.5215;-.6283,.6968,-.5103;-1.1202,-1.5186,-1.2245;-2.1958,-1.7635,-.4306;3.3954,.8738,-.8859;2.6418,-.0254,2.4917;.5821,2.1996,-.1833;-4.2177,.7277,.8413;3.3407,1.3124,-.0224;2.5074,1.9516,-.054;-3.0524,-1.9283,.2106;-3.2548,-1.0264,.6782;3.1506,.5609,.6973;-2.7977,-2.5631,.8972;1.3385,2.793,-.0567;1.3587,3.3459,-.8473;2.8397,-.45,1.6473;1.9899,-.8078,1.3423;-3.4723,.3092,1.2886;-2.7063,.8408,1.038;-1.4281,-1.2927,-2.1112; 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 675.3327661472 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 1.965e-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:-.098,-.5992,-.717;.9736,-.5073,-1.5943;.3283,-1.1148,.5215;-.6283,.6968,-.5103;-1.1202,-1.5186,-1.2245;-2.1958,-1.7635,-.4306;3.3954,.8738,-.8859;2.6418,-.0254,2.4917;.5821,2.1996,-.1833;-4.2177,.7277,.8413;3.3407,1.3124,-.0224;2.5074,1.9516,-.054;-3.0524,-1.9283,.2106;-3.2548,-1.0264,.6782;3.1506,.5609,.6973;-2.7977,-2.5631,.8972;1.3385,2.793,-.0567;1.3587,3.3459,-.8473;2.8397,-.45,1.6473;1.9899,-.8078,1.3423;-3.4723,.3092,1.2886;-2.7063,.8408,1.038;-1.4281,-1.2927,-2.1112; 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 1618 GEPOL Volume 1054.7180 GEPOL Surface-area 784.6008 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16599576 675.33276615 -1457.49876191 -2415.24182107 957.74305916 -0.14674736 -1559.38566425 777.21966849 2.00636413 46.000018320248 46.000018320248 92.000036640495 -49.259237071914 -4.187890407995 -53.447127479909 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 -681.9014 -681.8546 -681.6106 -532.1380 -532.0354 -531.2077 -531.1926 -531.1877 -530.7563 -192.2402 -35.7617 -34.5211 -34.3875 -32.5474 -32.4198 -31.1918 -31.0780 -30.9722 -30.4716 -17.7866 -17.6374 -17.6201 -17.5929 -17.5272 -16.7927 -16.7121 -16.6906 -16.1294 -15.3662 -15.2428 -13.9515 -13.7483 -13.3266 -13.1647 -13.0206 -12.8199 -12.7454 -12.6006 -12.2366 -12.1626 -11.6703 -11.4489 -11.0778 -11.0034 -10.9670 -10.5816 2.8491 3.2662 4.1075 4.3145 4.6943 4.7835 5.6565 6.2220 6.5876 7.5717 8.0741 8.3039 8.4870 9.3167 9.7586 9.8929 10.2698 12.5349 12.6301 13.3584 14.8497 20.8197 21.4698 21.5326 21.7714 23.0158 23.2380 23.7250 24.0131 24.1801 24.8048 25.5406 25.6068 26.0062 26.1828 26.4562 26.9980 27.3960 27.6980 28.1591 28.7930 29.6595 29.9918 30.6286 30.9345 31.1560 31.3952 31.7623 31.9450 32.0862 32.2834 32.4491 32.6323 33.2281 33.5148 33.9089 34.2455 34.8788 35.3146 35.4198 35.9281 36.3613 37.0453 37.5838 38.4503 39.3304 40.3306 41.0420 42.9983 44.9133 46.0124 46.1275 46.2061 46.2418 46.5083 46.6740 47.2273 47.2855 47.3931 47.5714 47.6479 47.7273 48.1749 48.5609 48.7276 48.8707 48.9413 49.1161 49.2002 49.3092 49.9997 50.5581 51.3456 51.8045 52.0283 52.9194 54.3002 56.3075 62.1580 64.6509 65.6098 66.1700 66.6493 66.8617 67.6240 67.8297 68.3608 70.2712 72.1166 72.3698 72.9403 73.6868 76.2264 76.2788 79.2884 80.1970 82.9727 87.5984 88.8135 88.9925 270.4613 688.0224 688.3685 692.7870 694.0233 697.2179 697.3767 889.7396 890.8629 898.8544 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 0.715045 -0.394128 -0.407765 -0.412976 -0.771034 0.542971 0.516696 0.491580 0.490845 0.491126 -0.850114 0.522466 -0.857521 0.519191 0.523626 0.516087 -0.873488 0.491142 -0.875015 0.492633 -0.856175 0.487035 0.497773 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 4.2850 9.3941 9.4078 9.4130 8.7710 0.4570 0.4833 0.5084 0.5092 0.5089 8.8501 0.4775 8.8575 0.4808 0.4764 0.4839 8.8735 0.5089 8.8750 0.5074 8.8562 0.5130 0.5022 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 0.7150 -0.3941 -0.4078 -0.4130 -0.7710 0.5430 0.5167 0.4916 0.4908 0.4911 -0.8501 0.5225 -0.8575 0.5192 0.5236 0.5161 -0.8735 0.4911 -0.8750 0.4926 -0.8562 0.4870 0.4978 3.6382 1.0070 0.9992 0.9976 1.8784 0.7179 0.7250 0.7444 0.7708 0.7441 1.7596 0.7477 1.7515 0.7526 0.7449 0.7230 1.7132 0.7449 1.7139 0.7711 1.7294 0.7549 0.7341 3.6382 1.0070 0.9992 0.9976 1.8784 0.7179 0.7250 0.7444 0.7708 0.7441 1.7596 0.7477 1.7515 0.7526 0.7449 0.7230 1.7132 0.7449 1.7139 0.7711 1.7294 0.7549 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9669 0.8726 0.8630 0.8520 0.2610 0.7243 0.4501 0.7169 0.7450 0.6876 0.7447 0.5015 0.4922 0.2455 0.5257 0.7209 0.2262 0.2541 0.7453 0.6789 0.7363 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008002997 -782.101925452253 -1.89831 0.43622 -1.46209 4.78227 -3.27748 1.50478 5.53459 -5.16766 0.36693 2.12996 5.41393 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:-.098,-.5992,-.717;.9736,-.5073,-1.5943;.3283,-1.1148,.5215;-.6283,.6968,-.5103;-1.1202,-1.5186,-1.2245;-2.1958,-1.7635,-.4306;3.3954,.8738,-.8859;2.6418,-.0254,2.4917;.5821,2.1996,-.1833;-4.2177,.7277,.8413;3.3407,1.3124,-.0224;2.5074,1.9516,-.054;-3.0524,-1.9283,.2106;-3.2548,-1.0264,.6782;3.1506,.5609,.6973;-2.7977,-2.5631,.8972;1.3385,2.793,-.0567;1.3587,3.3459,-.8473;2.8397,-.45,1.6473;1.9899,-.8078,1.3423;-3.4723,.3092,1.2886;-2.7063,.8408,1.038;-1.4281,-1.2927,-2.1112; 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 675.3327661472 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 1.965e-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 0.010 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:-.098,-.5992,-.717;.9736,-.5073,-1.5943;.3283,-1.1148,.5215;-.6283,.6968,-.5103;-1.1202,-1.5186,-1.2245;-2.1958,-1.7635,-.4306;3.3954,.8738,-.8859;2.6418,-.0254,2.4917;.5821,2.1996,-.1833;-4.2177,.7277,.8413;3.3407,1.3124,-.0224;2.5074,1.9516,-.054;-3.0524,-1.9283,.2106;-3.2548,-1.0264,.6782;3.1506,.5609,.6973;-2.7977,-2.5631,.8972;1.3385,2.793,-.0567;1.3587,3.3459,-.8473;2.8397,-.45,1.6473;1.9899,-.8078,1.3423;-3.4723,.3092,1.2886;-2.7063,.8408,1.038;-1.4281,-1.2927,-2.1112; 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 1618 GEPOL Volume 1054.7180 GEPOL Surface-area 784.6008 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16603577 675.33276615 -1457.49880192 -2415.24209848 957.74329657 -0.14674858 -1559.38607757 777.22004180 2.00636370 46.000018323496 46.000018323496 92.000036646992 -49.259199581095 -4.187887574891 -53.447087155985 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 -681.8927 -681.8559 -681.6176 -532.1208 -532.0308 -531.2235 -531.1973 -531.1971 -530.7556 -192.2402 -35.7614 -34.5196 -34.3891 -32.5426 -32.4185 -31.1959 -31.0813 -30.9745 -30.4709 -17.7859 -17.6338 -17.6181 -17.5908 -17.5263 -16.7950 -16.7152 -16.6937 -16.1297 -15.3664 -15.2424 -13.9520 -13.7487 -13.3275 -13.1653 -13.0201 -12.8193 -12.7462 -12.6011 -12.2363 -12.1620 -11.6706 -11.4491 -11.0796 -11.0063 -10.9693 -10.5813 2.8490 3.2661 4.1068 4.3140 4.6957 4.7839 5.6555 6.2207 6.5869 7.5717 8.0742 8.3042 8.4865 9.3166 9.7582 9.8936 10.2704 12.5350 12.6302 13.3586 14.8495 20.8204 21.4698 21.5328 21.7714 23.0173 23.2379 23.7246 24.0123 24.1798 24.8059 25.5402 25.6043 26.0045 26.1824 26.4562 26.9977 27.3959 27.6965 28.1590 28.7930 29.6596 29.9928 30.6293 30.9336 31.1558 31.3939 31.7614 31.9437 32.0854 32.2834 32.4470 32.6324 33.2283 33.5153 33.9088 34.2447 34.8793 35.3158 35.4200 35.9278 36.3615 37.0453 37.5837 38.4500 39.3305 40.3304 41.0420 42.9983 44.9136 46.0130 46.1309 46.2095 46.2420 46.5089 46.6744 47.2255 47.2823 47.3913 47.5705 47.6455 47.7242 48.1738 48.5602 48.7279 48.8706 48.9416 49.1151 49.2005 49.3087 49.9996 50.5574 51.3456 51.8046 52.0280 52.9186 54.2995 56.3078 62.1582 64.6485 65.6102 66.1689 66.6486 66.8615 67.6241 67.8315 68.3613 70.2713 72.1148 72.3682 72.9389 73.6848 76.2280 76.2791 79.2896 80.1979 82.9731 87.5983 88.8140 88.9921 270.4614 688.0179 688.3683 692.7781 694.0220 697.2242 697.3790 889.7430 890.8598 898.8543 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 0.715019 -0.394217 -0.407666 -0.412944 -0.771045 0.542946 0.516665 0.491645 0.490849 0.491151 -0.849964 0.522456 -0.857483 0.519211 0.523621 0.516075 -0.873532 0.491146 -0.875150 0.492641 -0.856223 0.487053 0.497748 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 4.2850 9.3942 9.4077 9.4129 8.7710 0.4571 0.4833 0.5084 0.5092 0.5088 8.8500 0.4775 8.8575 0.4808 0.4764 0.4839 8.8735 0.5089 8.8752 0.5074 8.8562 0.5129 0.5023 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7150 -0.3942 -0.4077 -0.4129 -0.7710 0.5429 0.5167 0.4916 0.4908 0.4912 -0.8500 0.5225 -0.8575 0.5192 0.5236 0.5161 -0.8735 0.4911 -0.8752 0.4926 -0.8562 0.4871 0.4977 3.6383 1.0069 0.9993 0.9977 1.8784 0.7179 0.7250 0.7444 0.7708 0.7441 1.7598 0.7477 1.7515 0.7526 0.7449 0.7230 1.7131 0.7449 1.7137 0.7711 1.7293 0.7549 0.7341 3.6383 1.0069 0.9993 0.9977 1.8784 0.7179 0.7250 0.7444 0.7708 0.7441 1.7598 0.7477 1.7515 0.7526 0.7449 0.7230 1.7131 0.7449 1.7137 0.7711 1.7293 0.7549 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9668 0.8727 0.8631 0.8519 0.2610 0.7244 0.4501 0.7170 0.7449 0.6876 0.7447 0.5016 0.4923 0.2455 0.5257 0.7209 0.2262 0.2540 0.7453 0.6789 0.7363 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008002997 -782.101965461043 -1.89831 0.43611 -1.46220 4.78227 -3.27742 1.50484 5.53459 -5.16746 0.36713 2.13011 5.41431