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:-.0526,-1.0071,-.8454;-1.2305,-1.6778,-1.1735;-.2375,.3832,-1.1291;.233,-1.1381,.5129;1.0719,-1.5444,-1.604;-1.5318,1.1758,-.3138;2.3178,-.9163,-1.5228;3.8304,-.9128,1.5042;-1.8955,4.3147,.9866;-1.9,-.7797,2.0472;3.2683,-.4668,-1.369;3.2565,.4078,-1.7837;-2.2787,1.4928,.236;-1.9875,2.3526,.7631;3.3572,-.3245,-.342;-2.4942,.7392,.9056;-1.6208,3.5395,1.4908;-2.1537,3.5602,2.2942;3.3499,-.1701,1.1155;2.4249,-.3235,1.3632;-2.7615,-.3779,1.8668;-3.253,-1.0577,1.3867;.8545,-1.7105,-2.5345; 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 660.9406565937 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.010e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0526,-1.0071,-.8454;-1.2305,-1.6778,-1.1735;-.2375,.3832,-1.1291;.233,-1.1381,.5129;1.0719,-1.5444,-1.604;-1.5318,1.1758,-.3138;2.3178,-.9163,-1.5228;3.8304,-.9128,1.5042;-1.8955,4.3147,.9866;-1.9,-.7797,2.0472;3.2683,-.4668,-1.369;3.2565,.4078,-1.7837;-2.2787,1.4928,.236;-1.9875,2.3526,.7631;3.3572,-.3245,-.342;-2.4942,.7392,.9056;-1.6208,3.5395,1.4908;-2.1537,3.5602,2.2942;3.3499,-.1701,1.1155;2.4249,-.3235,1.3632;-2.7615,-.3779,1.8668;-3.253,-1.0577,1.3867;.8545,-1.7105,-2.5345; 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 1642 GEPOL Volume 1061.5452 GEPOL Surface-area 804.8555 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16265974 660.94065659 -1443.10331633 -2387.40256343 944.29924710 -0.14885033 -1559.38268809 777.22002835 2.00635937 46.000019935238 46.000019935238 92.000039870477 -49.260223302825 -4.186640965847 -53.446864268672 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 -681.8978 -681.6710 -681.5142 -532.1064 -532.0076 -531.2951 -531.2508 -531.2015 -530.6330 -192.1333 -35.6631 -34.4150 -34.3005 -32.5304 -32.4633 -31.2315 -31.0983 -30.9819 -30.3360 -17.8888 -17.7501 -17.6548 -17.5726 -17.2791 -16.7969 -16.6978 -16.6581 -16.0385 -15.3060 -15.1400 -13.9178 -13.7939 -13.2648 -13.0940 -12.9482 -12.8466 -12.7140 -12.4602 -12.1722 -12.0501 -11.5865 -11.3765 -11.2126 -11.0464 -10.9272 -10.4727 2.9439 3.2905 3.7894 4.2310 4.8077 5.4587 5.6150 5.9500 6.0626 7.2930 7.9838 8.1094 8.5475 9.2038 9.5929 9.9383 10.2645 12.4005 12.6650 13.5292 14.8752 20.6851 21.2657 21.7581 22.0100 22.7502 23.0875 23.9548 24.0069 24.6042 24.7352 25.2467 25.6680 25.9510 26.0182 26.3000 26.8208 27.4684 27.8757 28.4575 28.7767 29.5718 30.2244 30.4933 30.8436 31.1604 31.4223 31.4875 31.7952 32.0195 32.1036 32.2638 32.7571 32.8980 33.5699 33.9487 34.2528 34.7594 35.0427 35.5231 36.0731 36.3813 36.8978 37.8377 38.0193 39.1667 39.5307 40.8417 42.4693 44.9892 45.8714 46.0233 46.3066 46.3421 46.4276 46.6885 47.1679 47.3125 47.3970 47.5680 47.6571 47.6864 47.9014 48.2907 48.3635 48.7050 48.8617 49.0768 49.3394 49.6490 49.6862 50.2902 51.4248 51.9036 52.2273 52.7678 54.5511 56.7649 62.2563 64.5278 64.5761 64.9087 65.4677 66.6080 67.4552 68.1910 70.1940 71.7194 71.8548 72.0234 72.1504 73.0561 75.9466 77.1791 78.7456 79.9417 83.0806 87.2703 88.6137 89.0830 270.6205 687.3612 688.1240 691.2472 694.0470 697.1128 697.2537 889.8735 890.7703 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 0.707140 -0.402781 -0.425750 -0.401192 -0.768123 0.522858 0.540463 0.492435 0.494665 0.488806 -0.851726 0.517849 -0.884032 0.523912 0.520452 0.519707 -0.850978 0.494208 -0.856010 0.487596 -0.854416 0.490555 0.494362 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 4.2929 9.4028 9.4258 9.4012 8.7681 0.4771 0.4595 0.5076 0.5053 0.5112 8.8517 0.4822 8.8840 0.4761 0.4795 0.4803 8.8510 0.5058 8.8560 0.5124 8.8544 0.5094 0.5056 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 0.7071 -0.4028 -0.4258 -0.4012 -0.7681 0.5229 0.5405 0.4924 0.4947 0.4888 -0.8517 0.5178 -0.8840 0.5239 0.5205 0.5197 -0.8510 0.4942 -0.8560 0.4876 -0.8544 0.4906 0.4944 3.6524 0.9955 0.9860 0.9978 1.8809 0.7500 0.7237 0.7430 0.7409 0.7521 1.7599 0.7215 1.7159 0.7476 0.7501 0.7539 1.7405 0.7412 1.7318 0.7567 1.7351 0.7450 0.7378 3.6524 0.9955 0.9860 0.9978 1.8809 0.7500 0.7237 0.7430 0.7409 0.7521 1.7599 0.7215 1.7159 0.7476 0.7501 0.7539 1.7405 0.7412 1.7318 0.7567 1.7351 0.7450 0.7378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9606 0.8173 0.9256 0.8687 0.1269 0.2465 0.7272 0.6181 0.4707 0.7436 0.7409 0.7372 0.7193 0.5179 0.5057 0.5302 0.2414 0.2336 0.2240 0.7412 0.7316 0.7443 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 -0.007612649 -782.100831943664 2.30691 -1.74326 0.56366 9.71567 -6.98543 2.73024 7.30586 -5.87521 1.43065 3.13348 7.96467 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,-1.0116,-.8474;-1.2376,-1.6802,-1.1624;-.2466,.3775,-1.1289;.2382,-1.1425,.5097;1.0679,-1.5412,-1.6129;-1.5274,1.1714,-.3131;2.3108,-.9113,-1.518;3.8343,-.9169,1.5029;-1.8955,4.3166,.9865;-1.9046,-.7812,2.0499;3.2663,-.4669,-1.3656;3.2615,.4052,-1.7887;-2.2798,1.4898,.2335;-1.9901,2.354,.7517;3.3541,-.3164,-.3385;-2.49,.7398,.9101;-1.6197,3.539,1.4875;-2.1462,3.564,2.2962;3.3539,-.1714,1.1215;2.4337,-.3194,1.3776;-2.7628,-.38,1.8633;-3.2482,-1.0605,1.3805;.8515,-1.6994,-2.5404; 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 660.9162104130 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 2.003e-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;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,-1.0116,-.8474;-1.2376,-1.6802,-1.1624;-.2466,.3775,-1.1289;.2382,-1.1425,.5097;1.0679,-1.5412,-1.6129;-1.5274,1.1714,-.3131;2.3108,-.9113,-1.518;3.8343,-.9169,1.5029;-1.8955,4.3166,.9865;-1.9046,-.7812,2.0499;3.2663,-.4669,-1.3656;3.2615,.4052,-1.7887;-2.2798,1.4898,.2335;-1.9901,2.354,.7517;3.3541,-.3164,-.3385;-2.49,.7398,.9101;-1.6197,3.539,1.4875;-2.1462,3.564,2.2962;3.3539,-.1714,1.1215;2.4337,-.3194,1.3776;-2.7628,-.38,1.8633;-3.2482,-1.0605,1.3805;.8515,-1.6994,-2.5404; 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 1643 GEPOL Volume 1061.6815 GEPOL Surface-area 805.2596 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -782.16279264 660.91621041 -1443.07900306 -2387.35567259 944.27666954 -0.14867364 -1559.38951570 777.22672306 2.00635087 46.000018987725 46.000018987725 92.000037975449 -49.261276312839 -4.186740673837 -53.448016986676 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 -681.9044 -681.6587 -681.5272 -532.1224 -532.0165 -531.2914 -531.2304 -531.1896 -530.6239 -192.1366 -35.6755 -34.4183 -34.3086 -32.5125 -32.4526 -31.2235 -31.1133 -30.9930 -30.3621 -17.8801 -17.7360 -17.6562 -17.5607 -17.2836 -16.7701 -16.7178 -16.6708 -16.0576 -15.3145 -15.1409 -13.9283 -13.7921 -13.2709 -13.0998 -12.9520 -12.8487 -12.7123 -12.4612 -12.1742 -12.0454 -11.5871 -11.3910 -11.2057 -11.0461 -10.9293 -10.4840 2.9550 3.2942 3.7896 4.2373 4.8245 5.4688 5.6269 5.9433 6.0791 7.2936 7.9785 8.0893 8.5357 9.1932 9.5884 9.9310 10.2950 12.3966 12.6359 13.5212 14.8802 20.6651 21.2949 21.7762 22.0322 22.7474 23.0838 23.9181 23.9901 24.6175 24.7361 25.2499 25.6870 25.9680 26.0413 26.3284 26.8203 27.4543 27.9112 28.4482 28.7714 29.5952 30.2159 30.4876 30.8331 31.1632 31.4259 31.4835 31.7727 32.0201 32.0880 32.2761 32.7504 32.8966 33.5699 33.9495 34.2414 34.7714 35.0712 35.5353 36.0674 36.3880 36.8853 37.8264 38.0461 39.1619 39.4742 40.8204 42.4608 44.9735 45.8946 46.0765 46.3192 46.3493 46.4506 46.6935 47.1662 47.3098 47.3953 47.5875 47.6488 47.6769 47.8885 48.2776 48.3631 48.7158 48.9008 49.0632 49.3042 49.6383 49.6818 50.2551 51.3693 51.8981 52.2145 52.7749 54.5703 56.7880 62.2603 64.5760 64.6163 64.9188 65.4947 66.6147 67.4647 68.1839 70.1932 71.7738 71.8787 72.1014 72.1573 73.1265 75.8776 77.1998 78.7299 79.8684 83.0640 87.2469 88.6748 89.0761 270.6288 687.3679 688.1162 691.2349 694.0181 697.1199 697.2635 889.8926 890.8064 898.8656 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 0.706618 -0.400817 -0.424945 -0.402196 -0.768380 0.523029 0.540999 0.492316 0.494371 0.488843 -0.852793 0.517948 -0.884451 0.523615 0.520625 0.519851 -0.851416 0.493974 -0.855575 0.487420 -0.853888 0.490509 0.494344 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 4.2934 9.4008 9.4249 9.4022 8.7684 0.4770 0.4590 0.5077 0.5056 0.5112 8.8528 0.4821 8.8845 0.4764 0.4794 0.4801 8.8514 0.5060 8.8556 0.5126 8.8539 0.5095 0.5057 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 0.7066 -0.4008 -0.4249 -0.4022 -0.7684 0.5230 0.5410 0.4923 0.4944 0.4888 -0.8528 0.5179 -0.8845 0.5236 0.5206 0.5199 -0.8514 0.4940 -0.8556 0.4874 -0.8539 0.4905 0.4943 3.6530 0.9984 0.9868 0.9960 1.8808 0.7496 0.7228 0.7431 0.7411 0.7519 1.7588 0.7214 1.7157 0.7483 0.7498 0.7534 1.7397 0.7414 1.7321 0.7566 1.7357 0.7451 0.7376 3.6530 0.9984 0.9868 0.9960 1.8808 0.7496 0.7228 0.7431 0.7411 0.7519 1.7588 0.7214 1.7157 0.7483 0.7498 0.7534 1.7397 0.7414 1.7321 0.7566 1.7357 0.7451 0.7376 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9635 0.8168 0.9251 0.8677 0.1282 0.2469 0.7273 0.6165 0.4693 0.7437 0.7411 0.7375 0.7192 0.5180 0.5075 0.5296 0.2402 0.2331 0.2240 0.7414 0.7323 0.7443 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 -0.007607049 -782.101020939104 2.35185 -1.76558 0.58627 9.76616 -7.01889 2.74727 7.30276 -5.87412 1.42864 3.15154 8.01058 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:-.0631,-1.0152,-.8482;-1.2419,-1.6869,-1.1514;-.2621,.3729,-1.1256;.2453,-1.1506,.5068;1.0611,-1.5326,-1.6251;-1.5213,1.1694,-.3129;2.3047,-.9125,-1.5155;3.8428,-.9177,1.5027;-1.8981,4.3172,.98;-1.9096,-.7785,2.0563;3.2619,-.4661,-1.3614;3.2581,.4068,-1.7847;-2.2804,1.4874,.2296;-1.9895,2.3435,.7558;3.3532,-.3202,-.3332;-2.4959,.7311,.8995;-1.6141,3.5414,1.4801;-2.1292,3.5735,2.2968;3.3612,-.1706,1.1275;2.4457,-.3115,1.3968;-2.7651,-.3799,1.8581;-3.2422,-1.0653,1.3753;.8455,-1.6773,-2.552; 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 660.8811209042 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.999e-02 Time for diagonalization 0.007 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 0.023 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:-.0631,-1.0152,-.8482;-1.2419,-1.6869,-1.1514;-.2621,.3729,-1.1256;.2453,-1.1506,.5068;1.0611,-1.5326,-1.6251;-1.5213,1.1694,-.3129;2.3047,-.9125,-1.5155;3.8428,-.9177,1.5027;-1.8981,4.3172,.98;-1.9096,-.7785,2.0563;3.2619,-.4661,-1.3614;3.2581,.4068,-1.7847;-2.2804,1.4874,.2296;-1.9895,2.3435,.7558;3.3532,-.3202,-.3332;-2.4959,.7311,.8995;-1.6141,3.5414,1.4801;-2.1292,3.5735,2.2968;3.3612,-.1706,1.1275;2.4457,-.3115,1.3968;-2.7651,-.3799,1.8581;-3.2422,-1.0653,1.3753;.8455,-1.6773,-2.552; 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 1644 GEPOL Volume 1061.8778 GEPOL Surface-area 805.9869 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16285217 660.88112090 -1443.04397307 -2387.28582986 944.24185679 -0.14837001 -1559.39504145 777.23218928 2.00634387 46.000014733647 46.000014733647 92.000029467294 -49.262034711110 -4.186864650718 -53.448899361828 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 -681.9269 -681.6485 -681.5445 -532.1134 -532.0135 -531.2766 -531.2263 -531.1965 -530.6275 -192.1464 -35.6938 -34.4366 -34.3195 -32.4850 -32.4399 -31.2141 -31.1248 -30.9995 -30.3812 -17.8845 -17.7209 -17.6554 -17.5493 -17.2807 -16.7383 -16.7330 -16.6811 -16.0782 -15.3302 -15.1467 -13.9389 -13.7906 -13.2752 -13.1038 -12.9611 -12.8504 -12.7070 -12.4646 -12.1869 -12.0446 -11.5953 -11.4020 -11.1949 -11.0472 -10.9313 -10.4912 2.9636 3.2966 3.7893 4.2380 4.8391 5.4866 5.6347 5.9417 6.0829 7.2968 7.9799 8.0739 8.5150 9.1834 9.5762 9.9317 10.3103 12.3798 12.6053 13.5145 14.8749 20.6674 21.3427 21.7545 22.0088 22.7610 23.0844 23.8696 23.9582 24.6067 24.7181 25.2695 25.6920 25.9806 26.0539 26.3639 26.8233 27.4510 27.9540 28.4437 28.7793 29.6186 30.2012 30.4993 30.8273 31.1790 31.4301 31.4640 31.7681 32.0033 32.0780 32.2803 32.7557 32.8983 33.5716 33.9304 34.2256 34.7849 35.0970 35.5162 36.0788 36.3925 36.8368 37.8304 38.0962 39.1450 39.3874 40.8631 42.4613 44.9818 45.8854 46.1230 46.3271 46.3677 46.4761 46.7115 47.1619 47.3109 47.3794 47.6134 47.6433 47.6657 47.8776 48.2704 48.3538 48.7095 48.9060 49.0676 49.2535 49.6255 49.6681 50.2331 51.3451 51.9036 52.2219 52.7727 54.5713 56.7908 62.2402 64.6085 64.6476 64.9344 65.5207 66.6262 67.4252 68.1252 70.1684 71.7832 71.9022 72.1533 72.2532 73.1971 75.9113 77.2953 78.7007 79.8696 83.0388 87.2362 88.7264 89.0312 270.6452 687.3731 688.0995 691.2283 693.9993 697.1222 697.2758 889.8919 890.8384 898.8556 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 0.706266 -0.398146 -0.424049 -0.403321 -0.768994 0.523078 0.541402 0.492296 0.493794 0.489151 -0.853837 0.517846 -0.884718 0.523059 0.520715 0.520131 -0.851912 0.493446 -0.855355 0.487476 -0.853517 0.490690 0.494497 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 4.2937 9.3981 9.4240 9.4033 8.7690 0.4769 0.4586 0.5077 0.5062 0.5108 8.8538 0.4822 8.8847 0.4769 0.4793 0.4799 8.8519 0.5066 8.8554 0.5125 8.8535 0.5093 0.5055 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 0.7063 -0.3981 -0.4240 -0.4033 -0.7690 0.5231 0.5414 0.4923 0.4938 0.4892 -0.8538 0.5178 -0.8847 0.5231 0.5207 0.5201 -0.8519 0.4934 -0.8554 0.4875 -0.8535 0.4907 0.4945 3.6531 1.0020 0.9877 0.9941 1.8800 0.7494 0.7220 0.7430 0.7416 0.7513 1.7575 0.7216 1.7158 0.7492 0.7497 0.7529 1.7384 0.7419 1.7325 0.7562 1.7366 0.7449 0.7374 3.6531 1.0020 0.9877 0.9941 1.8800 0.7494 0.7220 0.7430 0.7416 0.7513 1.7575 0.7216 1.7158 0.7492 0.7497 0.7529 1.7384 0.7419 1.7325 0.7562 1.7366 0.7449 0.7374 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9672 0.8156 0.9249 0.8658 0.1302 0.2478 0.7271 0.6144 0.4676 0.7437 0.7417 0.7376 0.7192 0.5179 0.5106 0.5285 0.2379 0.2327 0.2247 0.7420 0.7331 0.7441 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 -0.007600224 -782.101139549163 2.40248 -1.79986 0.60262 9.81026 -7.07682 2.73344 7.30399 -5.85877 1.44522 3.15016 8.00707 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:-.0693,-1.0193,-.8469;-1.2422,-1.6995,-1.1433;-.2811,.3683,-1.1185;.2518,-1.161,.5053;1.0539,-1.5221,-1.6361;-1.5233,1.1591,-.3149;2.2948,-.9102,-1.5119;3.8545,-.9209,1.5017;-1.8973,4.3193,.9768;-1.917,-.7758,2.0665;3.2549,-.4658,-1.3551;3.2555,.4059,-1.781;-2.2831,1.4825,.2265;-1.99,2.3417,.7411;3.3484,-.3196,-.3273;-2.4938,.731,.9054;-1.6059,3.5429,1.4717;-2.1097,3.577,2.2954;3.3727,-.1702,1.1338;2.4604,-.3022,1.418;-2.7713,-.3822,1.8524;-3.2354,-1.0717,1.3621;.8395,-1.6487,-2.5663; 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 660.7858721313 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.989e-02 Time for diagonalization 0.018 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 0.034 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:-.0693,-1.0193,-.8469;-1.2422,-1.6995,-1.1433;-.2811,.3683,-1.1185;.2518,-1.161,.5053;1.0539,-1.5221,-1.6361;-1.5233,1.1591,-.3149;2.2948,-.9102,-1.5119;3.8545,-.9209,1.5017;-1.8973,4.3193,.9768;-1.917,-.7758,2.0665;3.2549,-.4658,-1.3551;3.2555,.4059,-1.781;-2.2831,1.4825,.2265;-1.99,2.3417,.7411;3.3484,-.3196,-.3273;-2.4938,.731,.9054;-1.6059,3.5429,1.4717;-2.1097,3.577,2.2954;3.3727,-.1702,1.1338;2.4604,-.3022,1.418;-2.7713,-.3822,1.8524;-3.2354,-1.0717,1.3621;.8395,-1.6487,-2.5663; 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 1639 GEPOL Volume 1062.0639 GEPOL Surface-area 806.5989 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16290916 660.78587213 -1442.94878129 -2387.09420771 944.14542642 -0.14827188 -1559.39600671 777.23309755 2.00634277 46.000009833726 46.000009833726 92.000019667452 -49.262103816529 -4.186966854501 -53.449070671030 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 -681.9586 -681.6439 -681.5610 -532.0941 -532.0031 -531.2546 -531.2307 -531.2127 -530.6447 -192.1594 -35.7131 -34.4637 -34.3297 -32.4650 -32.4285 -31.2035 -31.1226 -30.9959 -30.3885 -17.8986 -17.7072 -17.6552 -17.5477 -17.2745 -16.7380 -16.7079 -16.6833 -16.0938 -15.3470 -15.1551 -13.9449 -13.7855 -13.2770 -13.1057 -12.9744 -12.8517 -12.7017 -12.4634 -12.2050 -12.0492 -11.6082 -11.4093 -11.1832 -11.0461 -10.9314 -10.4989 2.9668 3.2954 3.7884 4.2293 4.8437 5.5113 5.6350 5.9477 6.0689 7.3035 7.9684 8.0642 8.5005 9.1802 9.5829 9.9239 10.3320 12.3613 12.5780 13.5080 14.8651 20.6414 21.3855 21.7432 22.0144 22.7701 23.0846 23.7989 23.9349 24.5924 24.6997 25.2787 25.6981 25.9873 26.0581 26.3992 26.8076 27.4377 27.9712 28.4394 28.7639 29.6376 30.1879 30.4884 30.8228 31.1922 31.4367 31.4484 31.7511 31.9992 32.0549 32.2794 32.7557 32.9083 33.5822 33.9054 34.2151 34.7975 35.1378 35.5442 36.0673 36.3874 36.7643 37.8058 38.1244 39.1067 39.3140 40.9157 42.4863 45.0062 45.8547 46.1501 46.3425 46.3846 46.5063 46.7204 47.1646 47.3159 47.3804 47.6367 47.6427 47.6645 47.8607 48.2568 48.3381 48.6979 48.8811 49.0712 49.1830 49.6169 49.6678 50.2343 51.3601 51.9140 52.2306 52.7831 54.5654 56.7625 62.2002 64.6098 64.6479 64.9277 65.5474 66.6439 67.3401 68.1325 70.1691 71.8305 71.9362 72.1446 72.3388 73.2228 75.9815 77.4721 78.6508 79.9405 83.0071 87.2331 88.7428 88.9787 270.6426 687.3837 688.0770 691.1959 693.9979 697.1516 697.3059 889.8832 890.8647 898.8366 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 0.706414 -0.395760 -0.423706 -0.403887 -0.769568 0.523317 0.541833 0.492343 0.493085 0.489707 -0.854820 0.517448 -0.885181 0.522390 0.520714 0.520322 -0.852393 0.492731 -0.855354 0.487708 -0.853296 0.491071 0.494882 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 4.2936 9.3958 9.4237 9.4039 8.7696 0.4767 0.4582 0.5077 0.5069 0.5103 8.8548 0.4826 8.8852 0.4776 0.4793 0.4797 8.8524 0.5073 8.8554 0.5123 8.8533 0.5089 0.5051 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 0.7064 -0.3958 -0.4237 -0.4039 -0.7696 0.5233 0.5418 0.4923 0.4931 0.4897 -0.8548 0.5174 -0.8852 0.5224 0.5207 0.5203 -0.8524 0.4927 -0.8554 0.4877 -0.8533 0.4911 0.4949 3.6526 1.0050 0.9882 0.9930 1.8792 0.7491 0.7211 0.7430 0.7422 0.7505 1.7558 0.7220 1.7156 0.7506 0.7497 0.7522 1.7372 0.7425 1.7324 0.7556 1.7371 0.7446 0.7371 3.6526 1.0050 0.9882 0.9930 1.8792 0.7491 0.7211 0.7430 0.7422 0.7505 1.7558 0.7220 1.7156 0.7506 0.7497 0.7522 1.7372 0.7425 1.7324 0.7556 1.7371 0.7446 0.7371 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9704 0.8131 0.9258 0.8638 0.1329 0.2493 0.7267 0.6117 0.4652 0.7436 0.7424 0.7376 0.7195 0.5181 0.5143 0.5273 0.2356 0.2323 0.2253 0.7427 0.7339 0.7437 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 -0.007592138 -782.101239031051 2.45701 -1.83421 0.62281 9.88635 -7.14420 2.74215 7.28970 -5.83798 1.45172 3.16462 8.04381 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:-.0783,-1.0278,-.8461;-1.24,-1.7256,-1.1382;-.3116,.3593,-1.1101;.2567,-1.1731,.5021;1.0461,-1.5078,-1.6492;-1.5286,1.1455,-.3174;2.2784,-.9016,-1.5066;3.8729,-.9258,1.501;-1.8958,4.32,.9677;-1.9283,-.7654,2.0836;3.2437,-.4645,-1.3455;3.2528,.4056,-1.7732;-2.2865,1.4772,.2239;-1.9876,2.3325,.7336;3.3409,-.317,-.3195;-2.5013,.7269,.9053;-1.5895,3.5473,1.4592;-2.0767,3.5827,2.2923;3.3916,-.1702,1.1421;2.4827,-.2908,1.446;-2.7829,-.383,1.8455;-3.2258,-1.0805,1.3448;.8345,-1.6054,-2.5861; 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 660.4735339120 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 1.966e-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 0.036 sec Total time needed 0.055 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:-.0783,-1.0278,-.8461;-1.24,-1.7256,-1.1382;-.3116,.3593,-1.1101;.2567,-1.1731,.5021;1.0461,-1.5078,-1.6492;-1.5286,1.1455,-.3174;2.2784,-.9016,-1.5066;3.8729,-.9258,1.501;-1.8958,4.32,.9677;-1.9283,-.7654,2.0836;3.2437,-.4645,-1.3455;3.2528,.4056,-1.7732;-2.2865,1.4772,.2239;-1.9876,2.3325,.7336;3.3409,-.317,-.3195;-2.5013,.7269,.9053;-1.5895,3.5473,1.4592;-2.0767,3.5827,2.2923;3.3916,-.1702,1.1421;2.4827,-.2908,1.446;-2.7829,-.383,1.8455;-3.2258,-1.0805,1.3448;.8345,-1.6054,-2.5861; 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 1062.4406 GEPOL Surface-area 807.6272 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -782.16292033 660.47353391 -1442.63645425 -2386.45917983 943.82272558 -0.14836160 -1559.39435120 777.23143086 2.00634494 46.000008977696 46.000008977696 92.000017955391 -49.261809504323 -4.187070228221 -53.448879732544 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 -681.9968 -681.6471 -681.5794 -532.0660 -531.9867 -531.2370 -531.2345 -531.2229 -530.6738 -192.1811 -35.7346 -34.4971 -34.3439 -32.4484 -32.4187 -31.1872 -31.1098 -30.9846 -30.3946 -17.9307 -17.6921 -17.6542 -17.5548 -17.2659 -16.7274 -16.6892 -16.6732 -16.1074 -15.3636 -15.1671 -13.9423 -13.7771 -13.2760 -13.1013 -12.9946 -12.8524 -12.6969 -12.4650 -12.2263 -12.0593 -11.6263 -11.4201 -11.1688 -11.0412 -10.9273 -10.5124 2.9678 3.2915 3.7875 4.2118 4.8433 5.5393 5.6369 5.9616 6.0400 7.3068 7.9442 8.0524 8.4817 9.1732 9.6049 9.9177 10.3770 12.3273 12.5451 13.4969 14.8407 20.6263 21.4378 21.7109 22.0035 22.7896 23.0753 23.7086 23.9165 24.5633 24.6634 25.3063 25.6886 25.9798 26.0590 26.4326 26.7775 27.4164 27.9778 28.4304 28.7375 29.6524 30.1752 30.4830 30.8136 31.2002 31.4094 31.4463 31.7347 31.9977 32.0257 32.2809 32.7572 32.9205 33.5957 33.8621 34.2148 34.8042 35.1927 35.5633 36.0685 36.3802 36.6738 37.7772 38.1055 39.0190 39.2916 40.9517 42.5535 45.0310 45.8200 46.1649 46.3577 46.4032 46.5500 46.7217 47.1669 47.3293 47.3833 47.6488 47.6573 47.6801 47.8453 48.2492 48.3077 48.6823 48.8327 49.0578 49.0760 49.6182 49.6822 50.2540 51.4032 51.9372 52.2613 52.7861 54.5291 56.7075 62.1373 64.5911 64.6291 64.9115 65.5758 66.6822 67.1724 68.1977 70.1621 71.8562 71.9097 72.0988 72.5228 73.2323 76.0970 77.7649 78.5784 80.0833 82.9662 87.1903 88.7266 88.9231 270.6156 687.3965 688.0492 691.1549 694.0084 697.2077 697.3606 889.8792 890.8763 898.7951 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 0.707163 -0.393826 -0.424093 -0.403399 -0.769870 0.523514 0.542524 0.492333 0.492120 0.490478 -0.856134 0.516745 -0.885612 0.521451 0.520548 0.520547 -0.853112 0.491741 -0.855344 0.487984 -0.853026 0.491695 0.495574 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 4.2928 9.3938 9.4241 9.4034 8.7699 0.4765 0.4575 0.5077 0.5079 0.5095 8.8561 0.4833 8.8856 0.4785 0.4795 0.4795 8.8531 0.5083 8.8553 0.5120 8.8530 0.5083 0.5044 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 0.7072 -0.3938 -0.4241 -0.4034 -0.7699 0.5235 0.5425 0.4923 0.4921 0.4905 -0.8561 0.5167 -0.8856 0.5215 0.5205 0.5205 -0.8531 0.4917 -0.8553 0.4880 -0.8530 0.4917 0.4956 3.6511 1.0074 0.9875 0.9933 1.8787 0.7489 0.7197 0.7429 0.7430 0.7494 1.7533 0.7226 1.7154 0.7525 0.7500 0.7516 1.7354 0.7434 1.7321 0.7546 1.7379 0.7441 0.7367 3.6511 1.0074 0.9875 0.9933 1.8787 0.7489 0.7197 0.7429 0.7430 0.7494 1.7533 0.7226 1.7154 0.7525 0.7500 0.7516 1.7354 0.7434 1.7321 0.7546 1.7379 0.7441 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 0.9730 0.8087 0.9289 0.8615 0.1362 0.2518 0.7261 0.6084 0.4612 0.7436 0.7434 0.7375 0.7202 0.5189 0.5193 0.5254 0.2323 0.2316 0.2265 0.7437 0.7350 0.7429 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 -0.007577939 -782.101323505565 2.53918 -1.89192 0.64726 10.01155 -7.26168 2.74987 7.28810 -5.82037 1.46773 3.18355 8.09193 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:-.0836,-1.0339,-.8481;-1.2374,-1.7459,-1.1422;-.3312,.3523,-1.1116;.254,-1.1747,.4981;1.044,-1.5005,-1.6539;-1.5369,1.1354,-.3182;2.273,-.9004,-1.5062;3.8848,-.923,1.5037;-1.8912,4.3198,.9629;-1.9353,-.7587,2.0906;3.2381,-.461,-1.3409;3.2456,.4117,-1.7614;-2.2897,1.4746,.2255;-1.9855,2.3288,.7294;3.3404,-.3214,-.3153;-2.5076,.7273,.9102;-1.5768,3.55,1.453;-2.0557,3.5836,2.29;3.4018,-.168,1.1457;2.495,-.2883,1.4567;-2.7908,-.3836,1.8446;-3.2226,-1.0828,1.3365;.835,-1.5826,-2.594; 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 660.1479886386 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 1.959e-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 0.014 sec Total time needed 0.024 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:-.0836,-1.0339,-.8481;-1.2374,-1.7459,-1.1422;-.3312,.3523,-1.1116;.254,-1.1747,.4981;1.044,-1.5005,-1.6539;-1.5369,1.1354,-.3182;2.273,-.9004,-1.5062;3.8848,-.923,1.5037;-1.8912,4.3198,.9629;-1.9353,-.7587,2.0906;3.2381,-.461,-1.3409;3.2456,.4117,-1.7614;-2.2897,1.4746,.2255;-1.9855,2.3288,.7294;3.3404,-.3214,-.3153;-2.5076,.7273,.9102;-1.5768,3.55,1.453;-2.0557,3.5836,2.29;3.4018,-.168,1.1457;2.495,-.2883,1.4567;-2.7908,-.3836,1.8446;-3.2226,-1.0828,1.3365;.835,-1.5826,-2.594; 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 1641 GEPOL Volume 1062.6772 GEPOL Surface-area 808.2567 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16289260 660.14798864 -1442.31088123 -2385.78556255 943.47468132 -0.14854501 -1559.39730181 777.23440921 2.00634105 46.000009238013 46.000009238013 92.000018476026 -49.262392494850 -4.187148743049 -53.449541237899 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 -682.0098 -681.6543 -681.5844 -532.0442 -531.9822 -531.2415 -531.2314 -531.2004 -530.6866 -192.1912 -35.7400 -34.5062 -34.3536 -32.4424 -32.4194 -31.1832 -31.1069 -30.9820 -30.4040 -17.9511 -17.6895 -17.6545 -17.5629 -17.2660 -16.7180 -16.6950 -16.6710 -16.1113 -15.3668 -15.1741 -13.9331 -13.7761 -13.2729 -13.0987 -13.0050 -12.8537 -12.6939 -12.4662 -12.2321 -12.0675 -11.6347 -11.4277 -11.1632 -11.0383 -10.9238 -10.5183 2.9702 3.2917 3.7916 4.2076 4.8481 5.5498 5.6408 5.9752 6.0308 7.3018 7.9303 8.0590 8.4697 9.1779 9.6267 9.9118 10.3819 12.2997 12.5473 13.4945 14.8258 20.6257 21.4643 21.6856 21.9915 22.7973 23.0644 23.6735 23.9127 24.5561 24.6429 25.3257 25.6850 25.9775 26.0650 26.4427 26.7836 27.4142 27.9787 28.4301 28.7172 29.6593 30.1760 30.4772 30.8162 31.2119 31.4027 31.4603 31.7399 32.0046 32.0206 32.2836 32.7506 32.9263 33.6024 33.8454 34.2261 34.7988 35.2058 35.5821 36.0676 36.3692 36.6397 37.7592 38.0559 38.9879 39.2911 40.9712 42.6029 45.0449 45.8141 46.1604 46.3620 46.4083 46.5525 46.7196 47.1694 47.3367 47.3830 47.6519 47.6639 47.6889 47.8409 48.2377 48.2920 48.6685 48.7983 48.9912 49.0836 49.6220 49.6854 50.2655 51.4326 51.9502 52.2825 52.7886 54.4779 56.6682 62.1061 64.5942 64.6298 64.9123 65.6021 66.7319 67.0725 68.2041 70.1504 71.8698 71.9429 72.0872 72.5778 73.2349 76.2031 77.8909 78.5360 80.2023 82.9610 87.1562 88.6984 88.9091 270.6003 687.4117 688.0447 691.1336 694.0265 697.2115 697.3695 889.8860 890.8541 898.7658 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 0.707657 -0.394432 -0.424941 -0.401637 -0.769346 0.523692 0.542799 0.492214 0.491568 0.490760 -0.856598 0.516339 -0.885723 0.520988 0.520338 0.520588 -0.853366 0.491174 -0.855149 0.487941 -0.852754 0.491954 0.495935 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 4.2923 9.3944 9.4249 9.4016 8.7693 0.4763 0.4572 0.5078 0.5084 0.5092 8.8566 0.4837 8.8857 0.4790 0.4797 0.4794 8.8534 0.5088 8.8551 0.5121 8.8528 0.5080 0.5041 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7077 -0.3944 -0.4249 -0.4016 -0.7693 0.5237 0.5428 0.4922 0.4916 0.4908 -0.8566 0.5163 -0.8857 0.5210 0.5203 0.5206 -0.8534 0.4912 -0.8551 0.4879 -0.8528 0.4920 0.4959 3.6501 1.0065 0.9862 0.9956 1.8793 0.7488 0.7191 0.7430 0.7435 0.7490 1.7521 0.7230 1.7153 0.7535 0.7505 0.7514 1.7347 0.7439 1.7323 0.7542 1.7384 0.7438 0.7363 3.6501 1.0065 0.9862 0.9956 1.8793 0.7488 0.7191 0.7430 0.7435 0.7490 1.7521 0.7230 1.7153 0.7535 0.7505 0.7514 1.7347 0.7439 1.7323 0.7542 1.7384 0.7438 0.7363 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9723 0.8058 0.9325 0.8611 0.1377 0.2533 0.7258 0.6069 0.4592 0.7437 0.7439 0.7374 0.7206 0.5195 0.5218 0.5245 0.2307 0.2313 0.2274 0.7442 0.7358 0.7426 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 -0.007567228 -782.101356407321 2.59822 -1.93260 0.66562 10.08352 -7.33489 2.74862 7.32163 -5.83332 1.48830 3.19578 8.12303 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:-.0943,-1.0471,-.8553;-1.2345,-1.7837,-1.153;-.3681,.3364,-1.1219;.2449,-1.1771,.488;1.0412,-1.4907,-1.6623;-1.5509,1.1212,-.3193;2.2607,-.8909,-1.5006;3.906,-.9212,1.5082;-1.8842,4.3188,.9535;-1.9483,-.7461,2.1047;3.2293,-.4538,-1.3311;3.2407,.4207,-1.7473;-2.2958,1.4714,.229;-1.9813,2.32,.7285;3.3374,-.3164,-.3075;-2.5219,.7261,.9147;-1.5531,3.5549,1.4413;-2.0135,3.587,2.2886;3.4199,-.1653,1.1553;2.5171,-.2855,1.4783;-2.8051,-.384,1.8442;-3.2171,-1.0875,1.3254;.8384,-1.5487,-2.6061; 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 659.2874320059 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 1.944e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0943,-1.0471,-.8553;-1.2345,-1.7837,-1.153;-.3681,.3364,-1.1219;.2449,-1.1771,.488;1.0412,-1.4907,-1.6623;-1.5509,1.1212,-.3193;2.2607,-.8909,-1.5006;3.906,-.9212,1.5082;-1.8842,4.3188,.9535;-1.9483,-.7461,2.1047;3.2293,-.4538,-1.3311;3.2407,.4207,-1.7473;-2.2958,1.4714,.229;-1.9813,2.32,.7285;3.3374,-.3164,-.3075;-2.5219,.7261,.9147;-1.5531,3.5549,1.4413;-2.0135,3.587,2.2886;3.4199,-.1653,1.1553;2.5171,-.2855,1.4783;-2.8051,-.384,1.8442;-3.2171,-1.0875,1.3254;.8384,-1.5487,-2.6061; 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 1063.5450 GEPOL Surface-area 809.8149 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16274442 659.28743201 -1441.45017643 -2384.04604164 942.59586521 -0.14907561 -1559.39907056 777.23632614 2.00633838 46.000014931202 46.000014931202 92.000029862404 -49.262705762631 -4.187132591332 -53.449838353963 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 -682.0193 -681.6737 -681.5849 -532.0303 -531.9817 -531.2516 -531.2259 -531.1769 -530.7067 -192.2062 -35.7434 -34.5152 -34.3639 -32.4353 -32.4206 -31.1758 -31.0993 -30.9735 -30.4270 -17.9778 -17.6893 -17.6497 -17.5703 -17.2709 -16.7066 -16.7006 -16.6618 -16.1152 -15.3660 -15.1819 -13.9159 -13.7709 -13.2677 -13.0940 -13.0166 -12.8558 -12.6920 -12.4723 -12.2355 -12.0812 -11.6445 -11.4426 -11.1561 -11.0327 -10.9182 -10.5324 2.9716 3.2868 3.7923 4.1986 4.8543 5.5586 5.6434 5.9865 6.0151 7.2925 7.9052 8.0474 8.4421 9.1705 9.6442 9.8988 10.4042 12.2592 12.5411 13.4866 14.8017 20.6402 21.5083 21.6617 21.9813 22.8074 23.0353 23.6246 23.9120 24.5460 24.6087 25.3656 25.6694 25.9688 26.0737 26.4448 26.7786 27.3997 27.9814 28.4083 28.6846 29.6643 30.1813 30.4662 30.8141 31.2112 31.4037 31.4613 31.7344 32.0079 32.0205 32.3003 32.7435 32.9318 33.6101 33.8111 34.2504 34.7879 35.2199 35.5925 36.0779 36.3421 36.5978 37.7296 37.8991 38.9285 39.3078 40.9603 42.6696 45.0588 45.8053 46.1520 46.3638 46.4023 46.5725 46.7019 47.1694 47.3471 47.3833 47.6558 47.6797 47.7050 47.8342 48.2178 48.2545 48.6473 48.7503 48.9032 49.0750 49.6244 49.7057 50.2745 51.4611 51.9564 52.3170 52.7987 54.3838 56.6000 62.0546 64.5875 64.6220 64.8974 65.6407 66.8197 66.9129 68.2392 70.1333 71.8666 71.9698 72.0635 72.6117 73.2511 76.2728 77.9818 78.5122 80.2996 82.9355 87.0775 88.6400 88.9074 270.5554 687.4182 688.0201 691.0939 694.0224 697.2041 697.3977 889.8882 890.8238 898.7152 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 0.708567 -0.396039 -0.426442 -0.398540 -0.768514 0.523808 0.543452 0.491978 0.490871 0.491110 -0.857574 0.515897 -0.885613 0.520325 0.519998 0.520723 -0.853993 0.490468 -0.854904 0.487871 -0.852422 0.492415 0.496555 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 4.2914 9.3960 9.4264 9.3985 8.7685 0.4762 0.4565 0.5080 0.5091 0.5089 8.8576 0.4841 8.8856 0.4797 0.4800 0.4793 8.8540 0.5095 8.8549 0.5121 8.8524 0.5076 0.5034 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 0.7086 -0.3960 -0.4264 -0.3985 -0.7685 0.5238 0.5435 0.4920 0.4909 0.4911 -0.8576 0.5159 -0.8856 0.5203 0.5200 0.5207 -0.8540 0.4905 -0.8549 0.4879 -0.8524 0.4924 0.4966 3.6485 1.0044 0.9839 0.9995 1.8803 0.7489 0.7178 0.7432 0.7442 0.7484 1.7503 0.7234 1.7154 0.7550 0.7511 0.7512 1.7332 0.7446 1.7323 0.7535 1.7393 0.7434 0.7357 3.6485 1.0044 0.9839 0.9995 1.8803 0.7489 0.7178 0.7432 0.7442 0.7484 1.7503 0.7234 1.7154 0.7550 0.7511 0.7512 1.7332 0.7446 1.7323 0.7535 1.7393 0.7434 0.7357 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9704 0.8017 0.9388 0.8605 0.1394 0.2555 0.7253 0.6052 0.4557 0.7439 0.7445 0.7375 0.7211 0.5209 0.5255 0.5230 0.2284 0.2303 0.2288 0.7449 0.7371 0.7421 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 -0.007541311 -782.101347695639 2.72392 -2.01643 0.70748 10.23198 -7.46758 2.76440 7.41949 -5.88434 1.53515 3.24023 8.23602 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:-.0916,-1.0443,-.858;-1.2366,-1.7726,-1.1589;-.3565,.3388,-1.1287;.2393,-1.1728,.4873;1.0445,-1.4978,-1.6572;-1.5503,1.127,-.3192;2.2666,-.8932,-1.5013;3.9008,-.9176,1.5097;-1.8811,4.3175,.9567;-1.9443,-.7508,2.0987;3.2332,-.4528,-1.3342;3.2407,.4223,-1.7497;-2.2949,1.4735,.2303;-1.9816,2.3229,.7326;3.3403,-.3154,-.3102;-2.5196,.727,.914;-1.5576,3.552,1.4463;-2.025,3.5848,2.2892;3.4134,-.1644,1.1532;2.5095,-.29,1.469;-2.8008,-.3835,1.8483;-3.2224,-1.084,1.3356;.8416,-1.568,-2.5982; 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 659.3701176807 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 1.952e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.025 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:-.0916,-1.0443,-.858;-1.2366,-1.7726,-1.1589;-.3565,.3388,-1.1287;.2393,-1.1728,.4873;1.0445,-1.4978,-1.6572;-1.5503,1.127,-.3192;2.2666,-.8932,-1.5013;3.9008,-.9176,1.5097;-1.8811,4.3175,.9567;-1.9443,-.7508,2.0987;3.2332,-.4528,-1.3342;3.2407,.4223,-1.7497;-2.2949,1.4735,.2303;-1.9816,2.3229,.7326;3.3403,-.3154,-.3102;-2.5196,.727,.914;-1.5576,3.552,1.4463;-2.025,3.5848,2.2892;3.4134,-.1644,1.1532;2.5095,-.29,1.469;-2.8008,-.3835,1.8483;-3.2224,-1.084,1.3356;.8416,-1.568,-2.5982; 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 1641 GEPOL Volume 1063.4030 GEPOL Surface-area 809.4467 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -782.16277807 659.37011768 -1441.53289576 -2384.21408097 942.68118521 -0.14908670 -1559.40693267 777.24415460 2.00632829 46.000013278032 46.000013278032 92.000026556064 -49.263842620758 -4.187158681842 -53.451001302600 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 -681.9988 -681.6675 -681.5703 -532.0410 -531.9972 -531.2375 -531.2202 -531.1795 -530.6969 -192.1873 -35.7347 -34.4985 -34.3545 -32.4432 -32.4289 -31.1868 -31.1032 -30.9857 -30.4332 -17.9630 -17.6928 -17.6554 -17.5686 -17.2786 -16.7123 -16.7036 -16.6761 -16.1124 -15.3591 -15.1765 -13.9172 -13.7746 -13.2695 -13.0976 -13.0066 -12.8546 -12.6936 -12.4744 -12.2227 -12.0738 -11.6322 -11.4396 -11.1618 -11.0336 -10.9221 -10.5299 2.9737 3.2898 3.7983 4.2079 4.8579 5.5560 5.6353 5.9884 6.0293 7.2939 7.9217 8.0511 8.4531 9.1742 9.6298 9.8971 10.3877 12.2832 12.5613 13.4958 14.8277 20.6548 21.4931 21.6742 21.9847 22.8020 23.0396 23.6718 23.9188 24.5591 24.6254 25.3560 25.6765 25.9809 26.0760 26.4416 26.7919 27.4069 27.9838 28.4098 28.7007 29.6579 30.1887 30.4693 30.8179 31.2072 31.4205 31.4606 31.7434 32.0170 32.0302 32.2985 32.7535 32.9203 33.6031 33.8280 34.2507 34.7863 35.1977 35.5882 36.0874 36.3669 36.6258 37.7500 37.9291 38.9256 39.2963 40.9476 42.6216 45.0556 45.8368 46.1598 46.3516 46.3984 46.5545 46.7057 47.1700 47.3426 47.3766 47.6531 47.6760 47.6935 47.8417 48.2161 48.2653 48.6582 48.7938 48.9517 49.0722 49.6228 49.6952 50.2643 51.4399 51.9449 52.2993 52.8001 54.3943 56.6341 62.1056 64.6071 64.6414 64.9239 65.6470 66.8213 67.0242 68.2124 70.1490 71.9187 71.9789 72.0855 72.5501 73.2320 76.2186 77.8679 78.4790 80.2297 82.9679 87.1066 88.6697 88.9525 270.5910 687.4167 688.0285 691.1185 694.0128 697.1836 697.3655 889.9022 890.8352 898.7445 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 0.707207 -0.396633 -0.426083 -0.398614 -0.768222 0.523766 0.543291 0.491949 0.491116 0.490777 -0.856965 0.516175 -0.885289 0.520746 0.520067 0.520736 -0.853509 0.490768 -0.854826 0.487715 -0.852489 0.492047 0.496267 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 4.2928 9.3966 9.4261 9.3986 8.7682 0.4762 0.4567 0.5081 0.5089 0.5092 8.8570 0.4838 8.8853 0.4793 0.4799 0.4793 8.8535 0.5092 8.8548 0.5123 8.8525 0.5080 0.5037 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7072 -0.3966 -0.4261 -0.3986 -0.7682 0.5238 0.5433 0.4919 0.4911 0.4908 -0.8570 0.5162 -0.8853 0.5207 0.5201 0.5207 -0.8535 0.4908 -0.8548 0.4877 -0.8525 0.4920 0.4963 3.6505 1.0036 0.9845 0.9994 1.8808 0.7491 0.7182 0.7433 0.7440 0.7488 1.7515 0.7231 1.7157 0.7542 0.7510 0.7515 1.7341 0.7443 1.7324 0.7538 1.7390 0.7437 0.7358 3.6505 1.0036 0.9845 0.9994 1.8808 0.7491 0.7182 0.7433 0.7440 0.7488 1.7515 0.7231 1.7157 0.7542 0.7510 0.7515 1.7341 0.7443 1.7324 0.7538 1.7390 0.7437 0.7358 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9696 0.8041 0.9381 0.8616 0.1380 0.2545 0.7256 0.6067 0.4571 0.7440 0.7443 0.7376 0.7208 0.5208 0.5235 0.5238 0.2297 0.2304 0.2282 0.7446 0.7370 0.7426 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 -0.007543645 -782.101369803066 2.70487 -2.00248 0.70239 10.18641 -7.42224 2.76417 7.44551 -5.90898 1.53653 3.23959 8.23438 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:-.0957,-1.0485,-.8634;-1.2385,-1.7804,-1.165;-.3663,.333,-1.1362;.2333,-1.1754,.482;1.044,-1.4973,-1.6608;-1.5553,1.1244,-.3206;2.265,-.8922,-1.499;3.9079,-.9139,1.5123;-1.8775,4.3167,.9548;-1.9492,-.7468,2.1068;3.2311,-.4486,-1.3318;3.2358,.4284,-1.744;-2.2975,1.4728,.2314;-1.9801,2.3215,.7314;3.341,-.315,-.3077;-2.5219,.7273,.9163;-1.5498,3.5515,1.4424;-2.0096,3.5858,2.29;3.4174,-.1623,1.1572;2.5155,-.2884,1.4786;-2.8059,-.3839,1.8491;-3.2199,-1.0875,1.3338;.844,-1.5625,-2.6022; 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 658.9832918335 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 1.954e-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:-.0957,-1.0485,-.8634;-1.2385,-1.7804,-1.165;-.3663,.333,-1.1362;.2333,-1.1754,.482;1.044,-1.4973,-1.6608;-1.5553,1.1244,-.3206;2.265,-.8922,-1.499;3.9079,-.9139,1.5123;-1.8775,4.3167,.9548;-1.9492,-.7468,2.1068;3.2311,-.4486,-1.3318;3.2358,.4284,-1.744;-2.2975,1.4728,.2314;-1.9801,2.3215,.7314;3.341,-.315,-.3077;-2.5219,.7273,.9163;-1.5498,3.5515,1.4424;-2.0096,3.5858,2.29;3.4174,-.1623,1.1572;2.5155,-.2884,1.4786;-2.8059,-.3839,1.8491;-3.2199,-1.0875,1.3338;.844,-1.5625,-2.6022; 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 1063.9132 GEPOL Surface-area 810.3764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16270130 658.98329183 -1441.14599314 -2383.45600976 942.31001662 -0.14931119 -1559.40322273 777.24052143 2.00633289 46.000014200961 46.000014200961 92.000028401921 -49.263348377105 -4.187050210459 -53.450398587564 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9931 -681.6663 -681.5656 -532.0435 -532.0031 -531.2417 -531.2185 -531.1799 -530.7050 -192.1874 -35.7334 -34.4966 -34.3508 -32.4423 -32.4255 -31.1816 -31.1006 -30.9814 -30.4392 -17.9618 -17.6923 -17.6541 -17.5669 -17.2791 -16.7076 -16.7011 -16.6695 -16.1137 -15.3568 -15.1742 -13.9144 -13.7735 -13.2690 -13.0968 -13.0044 -12.8529 -12.6906 -12.4769 -12.2184 -12.0711 -11.6283 -11.4438 -11.1607 -11.0322 -10.9213 -10.5329 2.9722 3.2854 3.7951 4.2046 4.8594 5.5551 5.6301 5.9851 6.0226 7.2912 7.9142 8.0426 8.4370 9.1651 9.6222 9.8895 10.3853 12.2814 12.5525 13.4900 14.8285 20.6636 21.5150 21.6707 21.9831 22.8025 23.0350 23.6641 23.9127 24.5576 24.6207 25.3641 25.6727 25.9803 26.0802 26.4414 26.7943 27.4036 27.9842 28.3954 28.6983 29.6634 30.1978 30.4606 30.8188 31.2053 31.4245 31.4554 31.7401 32.0130 32.0299 32.3015 32.7507 32.9201 33.6049 33.8127 34.2574 34.7813 35.1913 35.5943 36.0869 36.3630 36.6113 37.7464 37.8544 38.8890 39.2891 40.9375 42.6197 45.0531 45.8428 46.1754 46.3507 46.3995 46.5522 46.7050 47.1751 47.3435 47.3781 47.6573 47.6799 47.6978 47.8379 48.2046 48.2524 48.6558 48.8055 48.9413 49.0690 49.6197 49.6946 50.2553 51.4266 51.9400 52.3012 52.8009 54.3717 56.6225 62.0976 64.6054 64.6371 64.9106 65.6544 66.8304 67.0151 68.1785 70.1395 71.9036 71.9630 72.0838 72.5225 73.2250 76.2052 77.8403 78.4564 80.2015 82.9581 87.0888 88.6874 88.9477 270.5853 687.4056 688.0114 691.1055 693.9881 697.1690 697.3482 889.9066 890.8390 898.7346 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 0.706964 -0.396717 -0.425999 -0.398333 -0.768504 0.523728 0.543456 0.491864 0.491090 0.490779 -0.857071 0.516257 -0.885132 0.520726 0.520054 0.520784 -0.853630 0.490744 -0.854791 0.487760 -0.852530 0.492165 0.496337 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 9.3967 9.4260 9.3983 8.7685 0.4763 0.4565 0.5081 0.5089 0.5092 8.8571 0.4837 8.8851 0.4793 0.4799 0.4792 8.8536 0.5093 8.8548 0.5122 8.8525 0.5078 0.5037 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7070 -0.3967 -0.4260 -0.3983 -0.7685 0.5237 0.5435 0.4919 0.4911 0.4908 -0.8571 0.5163 -0.8851 0.5207 0.5201 0.5208 -0.8536 0.4907 -0.8548 0.4878 -0.8525 0.4922 0.4963 3.6509 1.0035 0.9845 0.9997 1.8806 0.7491 0.7180 0.7433 0.7440 0.7487 1.7515 0.7230 1.7159 0.7543 0.7511 0.7514 1.7339 0.7443 1.7324 0.7535 1.7390 0.7436 0.7357 3.6509 1.0035 0.9845 0.9997 1.8806 0.7491 0.7180 0.7433 0.7440 0.7487 1.7515 0.7230 1.7159 0.7543 0.7511 0.7514 1.7339 0.7443 1.7324 0.7535 1.7390 0.7436 0.7357 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9696 0.8043 0.9393 0.8611 0.1379 0.2547 0.7256 0.6069 0.4567 0.7440 0.7443 0.7378 0.7207 0.5212 0.5238 0.5237 0.2295 0.2300 0.2282 0.7446 0.7375 0.7424 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 -0.007531497 -782.101373136144 2.76039 -2.03309 0.72729 10.23123 -7.45215 2.77908 7.50781 -5.94086 1.56695 3.27224 8.31738 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:-.0957,-1.0485,-.8634;-1.2385,-1.7804,-1.165;-.3663,.333,-1.1362;.2333,-1.1754,.482;1.044,-1.4973,-1.6608;-1.5553,1.1244,-.3206;2.265,-.8922,-1.499;3.9079,-.9139,1.5123;-1.8775,4.3167,.9548;-1.9492,-.7468,2.1068;3.2311,-.4486,-1.3318;3.2358,.4284,-1.744;-2.2975,1.4728,.2314;-1.9801,2.3215,.7314;3.341,-.315,-.3077;-2.5219,.7273,.9163;-1.5498,3.5515,1.4424;-2.0096,3.5858,2.29;3.4174,-.1623,1.1572;2.5155,-.2884,1.4786;-2.8059,-.3839,1.8491;-3.2199,-1.0875,1.3338;.844,-1.5625,-2.6022; 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 658.9832918335 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 1.954e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:-.0957,-1.0485,-.8634;-1.2385,-1.7804,-1.165;-.3663,.333,-1.1362;.2333,-1.1754,.482;1.044,-1.4973,-1.6608;-1.5553,1.1244,-.3206;2.265,-.8922,-1.499;3.9079,-.9139,1.5123;-1.8775,4.3167,.9548;-1.9492,-.7468,2.1068;3.2311,-.4486,-1.3318;3.2358,.4284,-1.744;-2.2975,1.4728,.2314;-1.9801,2.3215,.7314;3.341,-.315,-.3077;-2.5219,.7273,.9163;-1.5498,3.5515,1.4424;-2.0096,3.5858,2.29;3.4174,-.1623,1.1572;2.5155,-.2884,1.4786;-2.8059,-.3839,1.8491;-3.2199,-1.0875,1.3338;.844,-1.5625,-2.6022; 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 1063.9132 GEPOL Surface-area 810.3764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16271057 658.98329183 -1441.14600240 -2383.45635350 942.31035110 -0.14931071 -1559.40378055 777.24106998 2.00633219 46.000014201682 46.000014201682 92.000028403364 -49.263363744006 -4.187050677142 -53.450414421148 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 -681.9940 -681.6669 -681.5664 -532.0449 -532.0024 -531.2437 -531.2189 -531.1828 -530.7005 -192.1867 -35.7334 -34.4966 -34.3510 -32.4427 -32.4261 -31.1827 -31.1006 -30.9824 -30.4376 -17.9617 -17.6927 -17.6546 -17.5672 -17.2787 -16.7084 -16.7010 -16.6704 -16.1133 -15.3568 -15.1743 -13.9148 -13.7735 -13.2691 -13.0975 -13.0045 -12.8531 -12.6909 -12.4772 -12.2186 -12.0712 -11.6285 -11.4432 -11.1614 -11.0323 -10.9222 -10.5318 2.9720 3.2851 3.7946 4.2047 4.8594 5.5549 5.6300 5.9846 6.0225 7.2913 7.9142 8.0426 8.4369 9.1651 9.6220 9.8892 10.3855 12.2816 12.5532 13.4903 14.8288 20.6633 21.5150 21.6703 21.9827 22.8022 23.0349 23.6637 23.9124 24.5573 24.6209 25.3637 25.6727 25.9797 26.0802 26.4410 26.7942 27.4034 27.9845 28.3952 28.6980 29.6635 30.1978 30.4602 30.8187 31.2047 31.4246 31.4548 31.7399 32.0129 32.0295 32.3016 32.7506 32.9201 33.6047 33.8126 34.2574 34.7813 35.1912 35.5941 36.0868 36.3628 36.6112 37.7464 37.8543 38.8889 39.2895 40.9379 42.6196 45.0531 45.8427 46.1751 46.3504 46.3991 46.5519 46.7051 47.1749 47.3429 47.3775 47.6567 47.6796 47.6971 47.8373 48.2051 48.2522 48.6556 48.8056 48.9418 49.0689 49.6195 49.6943 50.2551 51.4271 51.9399 52.3010 52.8007 54.3716 56.6228 62.0983 64.6051 64.6368 64.9098 65.6549 66.8309 67.0157 68.1780 70.1400 71.9029 71.9623 72.0838 72.5225 73.2256 76.2048 77.8400 78.4559 80.2015 82.9589 87.0890 88.6875 88.9479 270.5859 687.4039 688.0112 691.1034 693.9902 697.1690 697.3485 889.9060 890.8384 898.7340 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 0.706964 -0.396735 -0.426016 -0.398337 -0.768429 0.523723 0.543455 0.491869 0.491099 0.490791 -0.857094 0.516263 -0.885093 0.520715 0.520051 0.520787 -0.853671 0.490761 -0.854791 0.487751 -0.852551 0.492170 0.496317 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 9.3967 9.4260 9.3983 8.7684 0.4763 0.4565 0.5081 0.5089 0.5092 8.8571 0.4837 8.8851 0.4793 0.4799 0.4792 8.8537 0.5092 8.8548 0.5122 8.8526 0.5078 0.5037 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7070 -0.3967 -0.4260 -0.3983 -0.7684 0.5237 0.5435 0.4919 0.4911 0.4908 -0.8571 0.5163 -0.8851 0.5207 0.5201 0.5208 -0.8537 0.4908 -0.8548 0.4878 -0.8526 0.4922 0.4963 3.6509 1.0034 0.9845 0.9997 1.8807 0.7491 0.7180 0.7433 0.7440 0.7487 1.7514 0.7230 1.7160 0.7543 0.7511 0.7514 1.7339 0.7443 1.7324 0.7535 1.7390 0.7436 0.7357 3.6509 1.0034 0.9845 0.9997 1.8807 0.7491 0.7180 0.7433 0.7440 0.7487 1.7514 0.7230 1.7160 0.7543 0.7511 0.7514 1.7339 0.7443 1.7324 0.7535 1.7390 0.7436 0.7357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9696 0.8043 0.9393 0.8611 0.1379 0.2547 0.7256 0.6069 0.4566 0.7440 0.7443 0.7378 0.7207 0.5213 0.5239 0.5237 0.2295 0.2300 0.2282 0.7446 0.7375 0.7424 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 -0.007531497 -782.101382399097 2.76039 -2.03310 0.72729 10.23123 -7.45229 2.77894 7.50781 -5.94088 1.56694 3.27212 8.31706