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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1052,-.5093,-.8078;.9111,-1.5383,-1.2935;.1231,-.5849,.6335;.6214,.7326,-1.1806;-1.2566,-.607,-1.3042;-2.1904,.4388,-.7716;3.6002,-1.5043,-.8049;1.5191,-.8328,1.3811;-1.364,3.6595,-1.372;-2.2111,.1772,2.3494;3.9873,-.9585,-.1051;4.0139,-.0637,-.4726;-2.7619,1.1956,-.3686;-2.1879,2.0401,-.43;3.1427,-.973,.9296;-2.8862,.9741,.624;-1.2232,3.2327,-.5188;-.3552,2.8169,-.5996;2.4282,-.9755,1.7632;2.429,-1.8536,2.1791;-3.0426,.5941,2.0928;-3.6966,-.1131,2.1497;-1.6526,-1.4723,-1.1465; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 670.2506962790 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.084e-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 0.014 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1052,-.5093,-.8078;.9111,-1.5383,-1.2935;.1231,-.5849,.6335;.6214,.7326,-1.1806;-1.2566,-.607,-1.3042;-2.1904,.4388,-.7716;3.6002,-1.5043,-.8049;1.5191,-.8328,1.3811;-1.364,3.6595,-1.372;-2.2111,.1772,2.3494;3.9873,-.9585,-.1051;4.0139,-.0637,-.4726;-2.7619,1.1956,-.3686;-2.1879,2.0401,-.43;3.1427,-.973,.9296;-2.8862,.9741,.624;-1.2232,3.2327,-.5188;-.3552,2.8169,-.5996;2.4282,-.9755,1.7632;2.429,-1.8536,2.1791;-3.0426,.5941,2.0928;-3.6966,-.1131,2.1497;-1.6526,-1.4723,-1.1465; 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 1062.5190 GEPOL Surface-area 802.7479 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16266873 670.25069628 -1452.41336501 -2405.39213581 952.97877081 -0.15360183 -1559.36306780 777.20039907 2.00638480 46.000017502017 46.000017502017 92.000035004034 -49.257079175973 -4.186500123587 -53.443579299560 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0845 -681.6570 -681.5657 -532.4860 -531.7259 -531.7100 -531.0700 -531.0379 -530.4369 -192.1495 -35.7230 -34.5158 -34.3196 -32.8262 -32.2024 -31.5644 -31.0142 -30.8503 -30.1627 -18.1227 -17.9453 -17.4094 -17.3927 -17.2252 -17.1089 -16.5862 -16.5540 -16.0703 -15.3442 -15.1398 -14.0026 -13.7369 -13.3522 -13.0757 -12.9443 -12.9216 -12.7939 -12.5951 -12.1928 -12.0416 -11.6476 -11.4748 -11.3061 -10.9628 -10.7632 -10.3243 2.8674 3.2464 3.8369 4.2860 4.5600 5.6062 5.7364 5.9489 6.6589 6.8124 7.5085 8.0339 8.9601 9.1005 9.5952 9.7518 10.2908 12.3294 12.6006 13.5428 14.7666 21.1231 21.2102 21.3958 21.8713 22.6568 23.3186 23.5165 23.8315 24.0625 24.6803 25.4710 25.6213 25.7067 26.1662 26.9792 27.1130 27.2090 27.6325 28.3607 28.7551 29.7026 30.0492 30.2160 30.4744 31.0689 31.3353 31.6378 31.9224 32.1242 32.2818 32.5937 32.8677 33.4809 33.5741 33.7704 34.2781 34.5076 35.6420 35.9525 36.1155 36.6031 37.0415 37.5817 38.3440 39.5714 39.7119 40.5774 42.3029 44.8974 45.7081 45.8925 46.1582 46.3347 46.5181 46.6595 47.1181 47.2260 47.2543 47.4149 47.7475 47.8385 47.9638 48.1800 48.3290 48.6578 48.7683 49.0926 49.1751 49.4281 49.6510 50.1807 51.3031 52.2319 52.3941 52.9856 54.5241 56.3838 62.4238 64.4035 64.6859 64.9548 65.5313 66.7182 67.3981 67.8637 70.2796 71.4790 72.0901 72.1822 72.6313 73.5878 75.5686 77.7290 78.5626 79.3570 83.3028 86.9066 88.6689 88.9022 270.4252 687.5320 688.1735 690.9095 694.3981 696.0968 697.9784 889.7737 890.9074 898.5054 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 0.704830 -0.401585 -0.433323 -0.399979 -0.762101 0.526786 0.503434 0.531939 0.486190 0.485416 -0.840026 0.506336 -0.895562 0.509596 0.538252 0.510604 -0.861107 0.481279 -0.838054 0.527579 -0.855851 0.487519 0.487828 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 4.2952 9.4016 9.4333 9.4000 8.7621 0.4732 0.4966 0.4681 0.5138 0.5146 8.8400 0.4937 8.8956 0.4904 0.4617 0.4894 8.8611 0.5187 8.8381 0.4724 8.8559 0.5125 0.5122 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 0.7048 -0.4016 -0.4333 -0.4000 -0.7621 0.5268 0.5034 0.5319 0.4862 0.4854 -0.8400 0.5063 -0.8956 0.5096 0.5383 0.5106 -0.8611 0.4813 -0.8381 0.5276 -0.8559 0.4875 0.4878 3.6514 0.9977 0.9759 1.0008 1.8864 0.7470 0.7375 0.7397 0.7487 0.7515 1.7672 0.7301 1.7018 0.7665 0.7214 0.7655 1.7199 0.7647 1.7859 0.7118 1.7259 0.7472 0.7431 3.6514 0.9977 0.9759 1.0008 1.8864 0.7470 0.7375 0.7397 0.7487 0.7515 1.7672 0.7301 1.7018 0.7665 0.7214 0.7655 1.7199 0.7647 1.7859 0.7118 1.7259 0.7472 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9512 0.7788 0.9376 0.9014 0.1478 0.2137 0.7330 0.5264 0.7257 0.5871 0.7496 0.7463 0.7297 0.2803 0.5535 0.5503 0.2139 0.4417 0.2144 0.7341 0.7106 0.7479 0 1 0 2 0 3 0 4 2 7 4 5 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 -0.007881581 -782.099884002210 -3.40806 4.28549 0.87743 4.25166 -5.34933 -1.09767 6.83375 -4.89924 1.93451 2.39104 6.07755 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1011,-.5116,-.8098;.9058,-1.5383,-1.2978;.1223,-.5885,.631;.6154,.7306,-1.1809;-1.2601,-.6076,-1.3019;-2.1903,.4431,-.7729;3.6101,-1.5035,-.8019;1.5184,-.832,1.3789;-1.3675,3.6597,-1.3743;-2.2052,.1774,2.345;3.9922,-.9589,-.0995;4.0245,-.0643,-.4663;-2.7625,1.1995,-.3693;-2.1849,2.0428,-.4147;3.1414,-.9746,.9299;-2.9002,.9677,.6192;-1.2221,3.2356,-.5202;-.3564,2.817,-.6049;2.426,-.9753,1.7619;2.4273,-1.8528,2.1768;-3.0372,.5948,2.0912;-3.6913,-.1115,2.1541;-1.6537,-1.4741,-1.1469; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 670.3236323719 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.073e-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 0.016 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1011,-.5116,-.8098;.9058,-1.5383,-1.2978;.1223,-.5885,.631;.6154,.7306,-1.1809;-1.2601,-.6076,-1.3019;-2.1903,.4431,-.7729;3.6101,-1.5035,-.8019;1.5184,-.832,1.3789;-1.3675,3.6597,-1.3743;-2.2052,.1774,2.345;3.9922,-.9589,-.0995;4.0245,-.0643,-.4663;-2.7625,1.1995,-.3693;-2.1849,2.0428,-.4147;3.1414,-.9746,.9299;-2.9002,.9677,.6192;-1.2221,3.2356,-.5202;-.3564,2.817,-.6049;2.426,-.9753,1.7619;2.4273,-1.8528,2.1768;-3.0372,.5948,2.0912;-3.6913,-.1115,2.1541;-1.6537,-1.4741,-1.1469; 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 1061.6042 GEPOL Surface-area 802.5015 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16275287 670.32363237 -1452.48638524 -2405.54956405 953.06317881 -0.15358695 -1559.38403942 777.22128655 2.00635786 46.000024472796 46.000024472796 92.000048945592 -49.259516786294 -4.186764355370 -53.446281141664 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0693 -681.6476 -681.5687 -532.4959 -531.7219 -531.7067 -531.0712 -531.0380 -530.4438 -192.1323 -35.7272 -34.5123 -34.3251 -32.8425 -32.1993 -31.5707 -31.0174 -30.8525 -30.1773 -18.1402 -17.9529 -17.4079 -17.3968 -17.2343 -17.1166 -16.5869 -16.5572 -16.0761 -15.3493 -15.1429 -14.0055 -13.7403 -13.3501 -13.0752 -12.9493 -12.9231 -12.7936 -12.5927 -12.1898 -12.0384 -11.6438 -11.4783 -11.3114 -10.9623 -10.7638 -10.3276 2.8722 3.2473 3.8391 4.2939 4.5625 5.6138 5.7394 5.9490 6.6668 6.8167 7.5108 8.0425 8.9581 9.1172 9.6052 9.7453 10.3191 12.3324 12.6336 13.5719 14.8068 21.1245 21.2058 21.3965 21.8810 22.6574 23.3239 23.4907 23.8266 24.0729 24.6845 25.4816 25.6244 25.7007 26.1674 26.9840 27.1079 27.2018 27.6360 28.3626 28.7264 29.7087 30.0459 30.2189 30.4784 31.0691 31.3235 31.6330 31.9181 32.1278 32.2697 32.5906 32.8829 33.4840 33.5754 33.7697 34.2744 34.5073 35.6328 35.9433 36.1362 36.6023 37.0371 37.5985 38.3220 39.5769 39.7009 40.6159 42.3246 44.9191 45.7135 45.8853 46.1891 46.3499 46.5284 46.6587 47.1217 47.2265 47.2547 47.4163 47.7433 47.8393 47.9735 48.1974 48.3489 48.6776 48.7837 49.1052 49.1837 49.4397 49.6546 50.1955 51.3126 52.2330 52.3944 52.9750 54.5361 56.4239 62.5025 64.4275 64.6941 64.9497 65.5447 66.7727 67.4552 67.8902 70.3228 71.5028 72.0924 72.2045 72.6311 73.6168 75.6343 77.7217 78.5857 79.3859 83.3539 86.9355 88.7103 88.9531 270.4941 687.5392 688.1757 690.9004 694.3932 696.1134 697.9718 889.8078 890.9404 898.5378 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 0.701828 -0.400527 -0.433146 -0.399540 -0.761079 0.527112 0.503519 0.531968 0.486228 0.485373 -0.840118 0.506317 -0.895680 0.509738 0.538349 0.510530 -0.861214 0.481251 -0.838039 0.527534 -0.855885 0.487520 0.487962 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 4.2982 9.4005 9.4331 9.3995 8.7611 0.4729 0.4965 0.4680 0.5138 0.5146 8.8401 0.4937 8.8957 0.4903 0.4617 0.4895 8.8612 0.5187 8.8380 0.4725 8.8559 0.5125 0.5120 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 0.7018 -0.4005 -0.4331 -0.3995 -0.7611 0.5271 0.5035 0.5320 0.4862 0.4854 -0.8401 0.5063 -0.8957 0.5097 0.5383 0.5105 -0.8612 0.4813 -0.8380 0.5275 -0.8559 0.4875 0.4880 3.6551 0.9989 0.9758 1.0011 1.8874 0.7466 0.7372 0.7399 0.7487 0.7517 1.7669 0.7301 1.7019 0.7662 0.7213 0.7657 1.7195 0.7647 1.7859 0.7118 1.7261 0.7472 0.7430 3.6551 0.9989 0.9758 1.0011 1.8874 0.7466 0.7372 0.7399 0.7487 0.7517 1.7669 0.7301 1.7019 0.7662 0.7213 0.7657 1.7195 0.7647 1.7859 0.7118 1.7261 0.7472 0.7430 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9531 0.7788 0.9380 0.9032 0.1480 0.2131 0.7330 0.5263 0.7259 0.5870 0.7496 0.7463 0.7297 0.2801 0.5534 0.5504 0.2136 0.4419 0.2145 0.7340 0.7107 0.7479 0 1 0 2 0 3 0 4 2 7 4 5 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 -0.007877603 -782.099935086771 -3.37396 4.25757 0.88361 4.26073 -5.36716 -1.10642 6.85302 -4.91446 1.93856 2.40062 6.10188 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.095,-.5143,-.8126;.8983,-1.5392,-1.3027;.12,-.5922,.6278;.608,.728,-1.1826;-1.2656,-.6092,-1.3002;-2.1944,.4429,-.7713;3.6221,-1.5035,-.7971;1.5167,-.8327,1.375;-1.3701,3.6644,-1.3727;-2.2013,.1766,2.3453;3.9991,-.9597,-.0922;4.0383,-.0656,-.4591;-2.764,1.201,-.367;-2.1881,2.0448,-.4225;3.1412,-.9726,.9316;-2.8908,.9739,.6235;-1.2247,3.2374,-.5199;-.3597,2.8181,-.6063;2.4228,-.9749,1.7603;2.4261,-1.8526,2.173;-3.0332,.5944,2.0923;-3.6863,-.1127,2.1523;-1.6565,-1.4772,-1.1481; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 670.2988125507 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.068e-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 0.016 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.095,-.5143,-.8126;.8983,-1.5392,-1.3027;.12,-.5922,.6278;.608,.728,-1.1826;-1.2656,-.6092,-1.3002;-2.1944,.4429,-.7713;3.6221,-1.5035,-.7971;1.5167,-.8327,1.375;-1.3701,3.6644,-1.3727;-2.2013,.1766,2.3453;3.9991,-.9597,-.0922;4.0383,-.0656,-.4591;-2.764,1.201,-.367;-2.1881,2.0448,-.4225;3.1412,-.9726,.9316;-2.8908,.9739,.6235;-1.2247,3.2374,-.5199;-.3597,2.8181,-.6063;2.4228,-.9749,1.7603;2.4261,-1.8526,2.173;-3.0332,.5944,2.0923;-3.6863,-.1127,2.1523;-1.6565,-1.4772,-1.1481; 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 1635 GEPOL Volume 1061.1669 GEPOL Surface-area 802.9196 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16278409 670.29881255 -1452.46159664 -2405.50742918 953.04583254 -0.15364258 -1559.39965018 777.23686609 2.00633773 46.000024373518 46.000024373518 92.000048747037 -49.261543124613 -4.186992821740 -53.448535946353 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0593 -681.6393 -681.5648 -532.4919 -531.7163 -531.7079 -531.0712 -531.0375 -530.4390 -192.1118 -35.7292 -34.5077 -34.3274 -32.8496 -32.2041 -31.5722 -31.0203 -30.8548 -30.1868 -18.1524 -17.9535 -17.4110 -17.3985 -17.2403 -17.1208 -16.5881 -16.5585 -16.0793 -15.3516 -15.1435 -14.0063 -13.7425 -13.3450 -13.0724 -12.9509 -12.9238 -12.7923 -12.5942 -12.1865 -12.0337 -11.6386 -11.4771 -11.3132 -10.9645 -10.7646 -10.3281 2.8770 3.2490 3.8406 4.3019 4.5657 5.6216 5.7422 5.9481 6.6748 6.8208 7.5099 8.0474 8.9679 9.1322 9.6084 9.7605 10.3295 12.3369 12.6675 13.5975 14.8454 21.1255 21.2033 21.4042 21.8707 22.6540 23.3299 23.5019 23.8213 24.0630 24.6950 25.4904 25.6258 25.7040 26.1705 26.9859 27.1065 27.2024 27.6351 28.3619 28.7300 29.7144 30.0423 30.2252 30.4917 31.0679 31.3291 31.6300 31.9174 32.1406 32.2637 32.5839 32.8778 33.4809 33.5831 33.7661 34.2678 34.5058 35.6414 35.9296 36.1354 36.5745 37.0533 37.5989 38.3023 39.5771 39.7008 40.6354 42.3429 44.9383 45.7210 45.8833 46.2122 46.3613 46.5267 46.6766 47.1214 47.2305 47.2508 47.4146 47.7505 47.8399 47.9776 48.2098 48.3557 48.6948 48.8122 49.1142 49.1948 49.4512 49.6560 50.2083 51.3215 52.2384 52.4051 52.9897 54.5328 56.4524 62.5760 64.4480 64.6994 64.9596 65.5584 66.8196 67.5106 67.9043 70.3649 71.5235 72.1042 72.1984 72.6510 73.6507 75.6983 77.7717 78.5904 79.4089 83.4024 86.9581 88.7466 88.9999 270.5553 687.5414 688.1833 690.9191 694.4097 696.1279 697.9789 889.8330 890.9712 898.5611 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 0.699196 -0.399545 -0.433263 -0.399270 -0.759860 0.527188 0.503619 0.532015 0.486240 0.485405 -0.840217 0.506250 -0.895694 0.509626 0.538354 0.510619 -0.861094 0.481203 -0.837876 0.527437 -0.855863 0.487502 0.488025 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 4.3008 9.3995 9.4333 9.3993 8.7599 0.4728 0.4964 0.4680 0.5138 0.5146 8.8402 0.4937 8.8957 0.4904 0.4616 0.4894 8.8611 0.5188 8.8379 0.4726 8.8559 0.5125 0.5120 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 0.6992 -0.3995 -0.4333 -0.3993 -0.7599 0.5272 0.5036 0.5320 0.4862 0.4854 -0.8402 0.5063 -0.8957 0.5096 0.5384 0.5106 -0.8611 0.4812 -0.8379 0.5274 -0.8559 0.4875 0.4880 3.6583 1.0000 0.9753 1.0011 1.8887 0.7465 0.7369 0.7400 0.7487 0.7516 1.7666 0.7301 1.7018 0.7664 0.7213 0.7656 1.7198 0.7647 1.7860 0.7119 1.7260 0.7472 0.7429 3.6583 1.0000 0.9753 1.0011 1.8887 0.7465 0.7369 0.7400 0.7487 0.7516 1.7666 0.7301 1.7018 0.7664 0.7213 0.7656 1.7198 0.7647 1.7860 0.7119 1.7260 0.7472 0.7429 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9550 0.7783 0.9384 0.9051 0.1482 0.2128 0.7329 0.5266 0.7262 0.5868 0.7496 0.7462 0.7298 0.2798 0.5533 0.5503 0.2139 0.4422 0.2145 0.7341 0.7109 0.7479 0 1 0 2 0 3 0 4 2 7 4 5 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 -0.007871385 -782.099962949923 -3.31049 4.22637 0.91588 4.28492 -5.38221 -1.09729 6.86784 -4.94166 1.92618 2.39855 6.09663 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0858,-.5183,-.8174;.8859,-1.5439,-1.309;.1147,-.5973,.6235;.6004,.7234,-1.1871;-1.2754,-.6106,-1.3003;-2.1999,.4451,-.7706;3.6436,-1.5031,-.7905;1.5129,-.8343,1.3672;-1.3772,3.6683,-1.3722;-2.1909,.1767,2.3411;4.0129,-.961,-.0798;4.0623,-.0668,-.4453;-2.7666,1.205,-.366;-2.1899,2.0482,-.4222;3.1424,-.9703,.9345;-2.8906,.9768,.6248;-1.2277,3.2417,-.52;-.3631,2.8223,-.6101;2.4176,-.9744,1.757;2.4226,-1.8525,2.1694;-3.0248,.5938,2.0933;-3.6768,-.114,2.158;-1.6653,-1.4796,-1.1518; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 669.9352703343 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.065e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.037 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0858,-.5183,-.8174;.8859,-1.5439,-1.309;.1147,-.5973,.6235;.6004,.7234,-1.1871;-1.2754,-.6106,-1.3003;-2.1999,.4451,-.7706;3.6436,-1.5031,-.7905;1.5129,-.8343,1.3672;-1.3772,3.6683,-1.3722;-2.1909,.1767,2.3411;4.0129,-.961,-.0798;4.0623,-.0668,-.4453;-2.7666,1.205,-.366;-2.1899,2.0482,-.4222;3.1424,-.9703,.9345;-2.8906,.9768,.6248;-1.2277,3.2417,-.52;-.3631,2.8223,-.6101;2.4176,-.9744,1.757;2.4226,-1.8525,2.1694;-3.0248,.5938,2.0933;-3.6768,-.114,2.158;-1.6653,-1.4796,-1.1518; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1631 GEPOL Volume 1060.9423 GEPOL Surface-area 803.9122 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16272356 669.93527033 -1452.09799389 -2404.80530986 952.70731597 -0.15378731 -1559.39869550 777.23597194 2.00633881 46.000026497502 46.000026497502 92.000052995005 -49.261644749499 -4.186994075674 -53.448638825173 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0511 -681.6325 -681.5602 -532.4897 -531.7088 -531.7070 -531.0711 -531.0392 -530.4374 -192.1012 -35.7251 -34.5004 -34.3258 -32.8450 -32.2036 -31.5638 -31.0198 -30.8547 -30.1909 -18.1572 -17.9445 -17.4072 -17.3968 -17.2456 -17.1168 -16.5864 -16.5586 -16.0774 -15.3488 -15.1404 -14.0031 -13.7426 -13.3357 -13.0673 -12.9500 -12.9220 -12.7903 -12.5933 -12.1817 -12.0297 -11.6337 -11.4723 -11.3133 -10.9643 -10.7651 -10.3286 2.8768 3.2457 3.8392 4.3025 4.5651 5.6269 5.7381 5.9421 6.6753 6.8224 7.5001 8.0401 8.9665 9.1402 9.6145 9.7585 10.3368 12.3297 12.6855 13.6097 14.8627 21.1364 21.2082 21.4220 21.8662 22.6535 23.3305 23.5018 23.8120 24.0552 24.6994 25.4954 25.6253 25.7050 26.1684 26.9838 27.0960 27.1995 27.6300 28.3550 28.7141 29.7190 30.0383 30.2371 30.5078 31.0594 31.3252 31.6203 31.9111 32.1510 32.2546 32.5731 32.8857 33.4806 33.5931 33.7588 34.2500 34.4996 35.6334 35.8957 36.1430 36.5513 37.0523 37.5961 38.2592 39.5496 39.6936 40.6486 42.3536 44.9417 45.7279 45.8855 46.2222 46.3646 46.5279 46.6841 47.1203 47.2342 47.2524 47.4146 47.7570 47.8396 47.9885 48.2190 48.3598 48.6968 48.8259 49.1126 49.1898 49.4566 49.6534 50.2127 51.3219 52.2402 52.4131 52.9867 54.5209 56.4652 62.6085 64.4527 64.6954 64.9531 65.5456 66.8362 67.5208 67.8934 70.3923 71.5231 72.0981 72.1963 72.6541 73.6702 75.7467 77.7721 78.6009 79.3976 83.4239 86.9556 88.7566 89.0179 270.5688 687.5392 688.1825 690.9173 694.4098 696.1394 697.9806 889.8362 890.9862 898.5614 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 0.698292 -0.398943 -0.433779 -0.399435 -0.759233 0.527238 0.503828 0.532226 0.486259 0.485347 -0.840349 0.506081 -0.895643 0.509627 0.538331 0.510628 -0.860949 0.481237 -0.838008 0.527451 -0.855874 0.487525 0.488143 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 4.3017 9.3989 9.4338 9.3994 8.7592 0.4728 0.4962 0.4678 0.5137 0.5147 8.8403 0.4939 8.8956 0.4904 0.4617 0.4894 8.8609 0.5188 8.8380 0.4725 8.8559 0.5125 0.5119 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 0.6983 -0.3989 -0.4338 -0.3994 -0.7592 0.5272 0.5038 0.5322 0.4863 0.4853 -0.8403 0.5061 -0.8956 0.5096 0.5383 0.5106 -0.8609 0.4812 -0.8380 0.5275 -0.8559 0.4875 0.4881 3.6594 1.0006 0.9745 1.0008 1.8894 0.7464 0.7363 0.7399 0.7486 0.7518 1.7662 0.7303 1.7020 0.7664 0.7215 0.7655 1.7200 0.7646 1.7857 0.7119 1.7260 0.7472 0.7428 3.6594 1.0006 0.9745 1.0008 1.8894 0.7464 0.7363 0.7399 0.7486 0.7518 1.7662 0.7303 1.7020 0.7664 0.7215 0.7655 1.7200 0.7646 1.7857 0.7119 1.7260 0.7472 0.7428 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9567 0.7770 0.9385 0.9063 0.1487 0.2124 0.7328 0.5268 0.7265 0.5862 0.7496 0.7462 0.7300 0.2795 0.5531 0.5503 0.2141 0.4426 0.2144 0.7344 0.7109 0.7479 0 1 0 2 0 3 0 4 2 7 4 5 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 -0.007858088 -782.099980372928 -3.22315 4.17463 0.95147 4.32422 -5.41033 -1.08611 6.90132 -4.97855 1.92277 2.40457 6.11194 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0858,-.5183,-.8174;.8859,-1.5439,-1.309;.1147,-.5973,.6235;.6004,.7234,-1.1871;-1.2754,-.6106,-1.3003;-2.1999,.4451,-.7706;3.6436,-1.5031,-.7905;1.5129,-.8343,1.3672;-1.3772,3.6683,-1.3722;-2.1909,.1767,2.3411;4.0129,-.961,-.0798;4.0623,-.0668,-.4453;-2.7666,1.205,-.366;-2.1899,2.0482,-.4222;3.1424,-.9703,.9345;-2.8906,.9768,.6248;-1.2277,3.2417,-.52;-.3631,2.8223,-.6101;2.4176,-.9744,1.757;2.4226,-1.8525,2.1694;-3.0248,.5938,2.0933;-3.6768,-.114,2.158;-1.6653,-1.4796,-1.1518; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 669.9352703343 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.065e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0858,-.5183,-.8174;.8859,-1.5439,-1.309;.1147,-.5973,.6235;.6004,.7234,-1.1871;-1.2754,-.6106,-1.3003;-2.1999,.4451,-.7706;3.6436,-1.5031,-.7905;1.5129,-.8343,1.3672;-1.3772,3.6683,-1.3722;-2.1909,.1767,2.3411;4.0129,-.961,-.0798;4.0623,-.0668,-.4453;-2.7666,1.205,-.366;-2.1899,2.0482,-.4222;3.1424,-.9703,.9345;-2.8906,.9768,.6248;-1.2277,3.2417,-.52;-.3631,2.8223,-.6101;2.4176,-.9744,1.757;2.4226,-1.8525,2.1694;-3.0248,.5938,2.0933;-3.6768,-.114,2.158;-1.6653,-1.4796,-1.1518; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1631 GEPOL Volume 1060.9423 GEPOL Surface-area 803.9122 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16274119 669.93527033 -1452.09801152 -2404.80609670 952.70808518 -0.15378720 -1559.39970486 777.23696367 2.00633755 46.000026501403 46.000026501403 92.000053002806 -49.261675234651 -4.186994963835 -53.448670198486 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0519 -681.6334 -681.5604 -532.4911 -531.7138 -531.7080 -531.0717 -531.0400 -530.4348 -192.0996 -35.7249 -34.5003 -34.3257 -32.8459 -32.2040 -31.5653 -31.0202 -30.8550 -30.1898 -18.1578 -17.9451 -17.4075 -17.3968 -17.2457 -17.1181 -16.5866 -16.5589 -16.0771 -15.3488 -15.1403 -14.0037 -13.7429 -13.3367 -13.0673 -12.9509 -12.9221 -12.7902 -12.5935 -12.1818 -12.0297 -11.6337 -11.4733 -11.3131 -10.9646 -10.7655 -10.3279 2.8765 3.2456 3.8390 4.3023 4.5653 5.6267 5.7379 5.9420 6.6751 6.8223 7.5002 8.0403 8.9666 9.1396 9.6143 9.7583 10.3368 12.3303 12.6863 13.6103 14.8634 21.1361 21.2079 21.4216 21.8661 22.6533 23.3300 23.5018 23.8116 24.0549 24.6995 25.4948 25.6245 25.7048 26.1682 26.9835 27.0958 27.1995 27.6298 28.3548 28.7139 29.7191 30.0383 30.2365 30.5074 31.0593 31.3251 31.6198 31.9110 32.1508 32.2546 32.5728 32.8856 33.4807 33.5930 33.7585 34.2498 34.4997 35.6332 35.8955 36.1430 36.5512 37.0522 37.5961 38.2590 39.5496 39.6937 40.6487 42.3535 44.9420 45.7276 45.8848 46.2220 46.3643 46.5277 46.6841 47.1194 47.2332 47.2520 47.4143 47.7568 47.8393 47.9882 48.2188 48.3600 48.6964 48.8259 49.1126 49.1902 49.4562 49.6531 50.2124 51.3218 52.2401 52.4130 52.9864 54.5209 56.4655 62.6095 64.4517 64.6951 64.9528 65.5461 66.8368 67.5214 67.8929 70.3930 71.5222 72.0979 72.1961 72.6543 73.6705 75.7460 77.7717 78.6009 79.3967 83.4247 86.9560 88.7571 89.0184 270.5702 687.5387 688.1791 690.9167 694.4116 696.1372 697.9800 889.8356 890.9858 898.5609 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 0.698331 -0.398951 -0.433812 -0.399463 -0.759189 0.527246 0.503854 0.532242 0.486274 0.485347 -0.840433 0.506117 -0.895661 0.509641 0.538326 0.510632 -0.860951 0.481233 -0.838014 0.527456 -0.855881 0.487525 0.488132 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 4.3017 9.3990 9.4338 9.3995 8.7592 0.4728 0.4961 0.4678 0.5137 0.5147 8.8404 0.4939 8.8957 0.4904 0.4617 0.4894 8.8610 0.5188 8.8380 0.4725 8.8559 0.5125 0.5119 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 0.6983 -0.3990 -0.4338 -0.3995 -0.7592 0.5272 0.5039 0.5322 0.4863 0.4853 -0.8404 0.5061 -0.8957 0.5096 0.5383 0.5106 -0.8610 0.4812 -0.8380 0.5275 -0.8559 0.4875 0.4881 3.6594 1.0006 0.9745 1.0007 1.8895 0.7464 0.7363 0.7399 0.7486 0.7518 1.7661 0.7302 1.7019 0.7664 0.7215 0.7655 1.7200 0.7646 1.7857 0.7119 1.7259 0.7472 0.7429 3.6594 1.0006 0.9745 1.0007 1.8895 0.7464 0.7363 0.7399 0.7486 0.7518 1.7661 0.7302 1.7019 0.7664 0.7215 0.7655 1.7200 0.7646 1.7857 0.7119 1.7259 0.7472 0.7429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9567 0.7769 0.9384 0.9063 0.1488 0.2124 0.7329 0.5268 0.7265 0.5861 0.7495 0.7461 0.7300 0.2795 0.5531 0.5503 0.2141 0.4426 0.2144 0.7344 0.7109 0.7479 0 1 0 2 0 3 0 4 2 7 4 5 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 -0.007858088 -782.099998006070 -3.22315 4.17443 0.95128 4.32422 -5.41022 -1.08600 6.90132 -4.97862 1.92270 2.40439 6.11148