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:.3251,-.5628,-.1235;.0998,-.8839,1.2164;-.9444,-.3017,-.73;1.1103,.5775,-.2193;.9775,-1.6456,-.8522;-2.0239,.8679,-.2503;2.3224,-1.7432,-1.1438;3.8183,.6017,.2112;-1.6131,2.0557,2.9128;-5.5874,1.2384,.332;3.3653,-1.816,-1.3711;3.4827,-1.6925,-2.3259;-2.6344,1.5108,.1838;-2.4471,1.4336,1.2009;3.8606,-1.0398,-.8882;-3.6113,1.2205,-.0147;-2.0875,1.2676,2.6253;-1.4268,.5634,2.6459;4.5207,.0473,-.152;4.9725,.6134,-.79;-4.9983,.8122,-.3004;-5.2553,1.1751,-1.1561;.5834,-2.5122,-.7026; 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 640.9187129422 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 2.033e-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 0.012 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:.3251,-.5628,-.1235;.0998,-.8839,1.2164;-.9444,-.3017,-.73;1.1103,.5775,-.2193;.9775,-1.6456,-.8522;-2.0239,.8679,-.2503;2.3224,-1.7432,-1.1438;3.8183,.6017,.2112;-1.6131,2.0557,2.9128;-5.5874,1.2384,.332;3.3653,-1.816,-1.3711;3.4827,-1.6925,-2.3259;-2.6344,1.5108,.1838;-2.4471,1.4336,1.2009;3.8606,-1.0398,-.8882;-3.6113,1.2205,-.0147;-2.0875,1.2676,2.6253;-1.4268,.5634,2.6459;4.5207,.0473,-.152;4.9725,.6134,-.79;-4.9983,.8122,-.3004;-5.2553,1.1751,-1.1561;.5834,-2.5122,-.7026; 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 1645 GEPOL Volume 1057.5793 GEPOL Surface-area 804.7226 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16150334 640.91871294 -1423.08021628 -2348.38025354 925.30003726 -0.14583379 -1559.40862302 777.24711968 2.00632281 45.999997293310 45.999997293310 91.999994586621 -49.265464409001 -4.186990316569 -53.452454725570 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 -681.9340 -681.6076 -681.5882 -532.0556 -531.9954 -531.2266 -531.1925 -531.1892 -530.6198 -192.1666 -35.7009 -34.4623 -34.3157 -32.4407 -32.4310 -31.1797 -31.1068 -30.9795 -30.3671 -18.0277 -17.6839 -17.6444 -17.5687 -17.2526 -16.7008 -16.6931 -16.6864 -16.0954 -15.3558 -15.1357 -13.9619 -13.7517 -13.1549 -13.0496 -12.9483 -12.9140 -12.7402 -12.4063 -12.2384 -12.0127 -11.6011 -11.3680 -11.1844 -11.0021 -10.8991 -10.4973 3.0532 3.2438 3.8032 4.2712 4.7891 5.5456 5.7025 5.8180 5.9935 7.5178 7.8452 7.9471 8.3334 9.2325 9.6610 9.9548 10.1807 12.2162 12.7526 13.4950 14.8313 20.4519 21.4469 21.9337 22.3277 22.7535 23.1378 23.8018 24.1582 24.6525 24.8251 25.0344 25.6307 25.9263 26.0012 26.2787 26.3653 27.4791 27.8432 28.3425 28.6685 29.4891 29.9946 30.2695 30.7233 30.9484 31.3420 31.6889 31.8401 32.1484 32.3736 32.5173 32.7973 33.0777 33.5558 33.9216 34.3201 34.7585 35.1075 35.3378 35.8348 36.3273 36.8297 37.5911 37.7451 38.8705 39.6599 41.2321 42.6102 44.8655 45.6925 46.0525 46.3461 46.3579 46.4962 46.6900 47.1517 47.3370 47.4070 47.5878 47.6333 47.6913 48.0666 48.2753 48.5704 48.6654 48.9070 49.1044 49.1338 49.4186 50.0192 50.2743 51.2928 51.7531 52.1476 52.6636 53.5547 56.1142 62.1213 64.6382 64.7078 64.9911 65.2419 66.1522 66.9532 68.2019 70.3058 71.9471 71.9652 72.1182 72.6676 73.5424 76.4780 77.8311 78.4524 80.5746 82.5974 86.9480 88.7713 88.8701 270.5747 687.5107 688.0060 691.1513 693.9356 697.0836 697.3411 889.8400 890.5116 898.2975 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 0.716056 -0.402182 -0.423421 -0.397140 -0.772081 0.521523 0.545064 0.489118 0.491057 0.491481 -0.857011 0.516962 -0.884219 0.519533 0.520912 0.521132 -0.855895 0.487265 -0.853789 0.492101 -0.853073 0.491659 0.494951 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 4.2839 9.4022 9.4234 9.3971 8.7721 0.4785 0.4549 0.5109 0.5089 0.5085 8.8570 0.4830 8.8842 0.4805 0.4791 0.4789 8.8559 0.5127 8.8538 0.5079 8.8531 0.5083 0.5050 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 0.7161 -0.4022 -0.4234 -0.3971 -0.7721 0.5215 0.5451 0.4891 0.4911 0.4915 -0.8570 0.5170 -0.8842 0.5195 0.5209 0.5211 -0.8559 0.4873 -0.8538 0.4921 -0.8531 0.4917 0.4950 3.6334 1.0007 0.9834 1.0004 1.8722 0.7512 0.7163 0.7507 0.7441 0.7437 1.7510 0.7227 1.7167 0.7529 0.7503 0.7532 1.7314 0.7563 1.7336 0.7433 1.7353 0.7434 0.7375 3.6334 1.0007 0.9834 1.0004 1.8722 0.7512 0.7163 0.7507 0.7441 0.7437 1.7510 0.7227 1.7167 0.7529 0.7503 0.7532 1.7314 0.7563 1.7336 0.7433 1.7353 0.7434 0.7375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9457 0.8109 0.9543 0.8643 0.1336 0.2423 0.7264 0.6123 0.4673 0.7389 0.7448 0.7440 0.7200 0.5173 0.5246 0.5208 0.2294 0.2318 0.2317 0.7339 0.7436 0.7438 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 -0.007221699 -782.100346182266 -2.84839 2.30837 -0.54003 4.19548 -2.50714 1.68835 -0.41465 -0.65041 -1.06506 2.06797 5.25635 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:.3255,-.5626,-.122;.0995,-.8843,1.218;-.9428,-.2996,-.7293;1.1115,.5773,-.2172;.9779,-1.6459,-.8502;-2.0228,.8668,-.2493;2.3218,-1.7391,-1.1436;3.8186,.6,.2089;-1.6127,2.0544,2.9148;-5.5861,1.2383,.3311;3.3635,-1.8158,-1.3708;3.4783,-1.6898,-2.325;-2.6347,1.5096,.1829;-2.4448,1.4383,1.2002;3.8618,-1.0419,-.8875;-3.6114,1.2176,-.0133;-2.0889,1.2668,2.625;-1.4298,.5611,2.6465;4.5217,.0472,-.1549;4.9717,.6141,-.7934;-4.9978,.8113,-.3033;-5.2542,1.1764,-1.1588;.5834,-2.5129,-.7006; 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 640.9697915293 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 2.025e-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 0.010 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:.3255,-.5626,-.122;.0995,-.8843,1.218;-.9428,-.2996,-.7293;1.1115,.5773,-.2172;.9779,-1.6459,-.8502;-2.0228,.8668,-.2493;2.3218,-1.7391,-1.1436;3.8186,.6,.2089;-1.6127,2.0544,2.9148;-5.5861,1.2383,.3311;3.3635,-1.8158,-1.3708;3.4783,-1.6898,-2.325;-2.6347,1.5096,.1829;-2.4448,1.4383,1.2002;3.8618,-1.0419,-.8875;-3.6114,1.2176,-.0133;-2.0889,1.2668,2.625;-1.4298,.5611,2.6465;4.5217,.0472,-.1549;4.9717,.6141,-.7934;-4.9978,.8113,-.3033;-5.2542,1.1764,-1.1588;.5834,-2.5129,-.7006; 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 1647 GEPOL Volume 1057.5435 GEPOL Surface-area 804.5184 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16149994 640.96979153 -1423.13129147 -2348.48052753 925.34923606 -0.14581396 -1559.40585117 777.24435123 2.00632639 45.999996389148 45.999996389148 91.999992778296 -49.265230428461 -4.187006979799 -53.452237408259 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 -681.9399 -681.6050 -681.5894 -532.0638 -531.9901 -531.2265 -531.1872 -531.1814 -530.6209 -192.1668 -35.7031 -34.4653 -34.3151 -32.4513 -32.4292 -31.1660 -31.1095 -30.9668 -30.3637 -18.0320 -17.6851 -17.6505 -17.5752 -17.2508 -16.6970 -16.6873 -16.6741 -16.0952 -15.3571 -15.1359 -13.9597 -13.7537 -13.1566 -13.0456 -12.9492 -12.9153 -12.7432 -12.4015 -12.2406 -12.0122 -11.6021 -11.3692 -11.1792 -11.0015 -10.8937 -10.4966 3.0535 3.2427 3.7986 4.2721 4.7896 5.5461 5.7025 5.8149 5.9860 7.5191 7.8454 7.9526 8.3327 9.2317 9.6638 9.9610 10.2035 12.2218 12.7460 13.4994 14.8290 20.4548 21.4361 21.9200 22.3204 22.7455 23.1353 23.8044 24.1556 24.6492 24.8224 25.0399 25.6307 25.9255 25.9964 26.2675 26.3577 27.4838 27.8501 28.3379 28.6662 29.4858 29.9883 30.2675 30.7209 30.9460 31.3432 31.6847 31.8413 32.1500 32.3771 32.5178 32.8019 33.0757 33.5506 33.9222 34.3219 34.7579 35.1171 35.3314 35.8357 36.3264 36.8377 37.5974 37.7566 38.8725 39.6570 41.2433 42.6158 44.8651 45.6808 46.0539 46.3502 46.3612 46.4900 46.6867 47.1511 47.3457 47.4082 47.5915 47.6344 47.6994 48.0756 48.2736 48.5773 48.6644 48.9060 49.1115 49.1365 49.4238 50.0230 50.2822 51.2955 51.7639 52.1549 52.6569 53.5546 56.1129 62.1154 64.6207 64.7065 64.9717 65.2414 66.1405 66.9493 68.2156 70.3144 71.9190 71.9301 72.1242 72.6976 73.5374 76.5109 77.8646 78.4531 80.6281 82.5935 86.9510 88.7711 88.8650 270.5731 687.5162 688.0160 691.1574 693.9320 697.0923 697.3514 889.8440 890.5089 898.2961 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 0.716163 -0.402296 -0.423078 -0.397281 -0.772272 0.521532 0.545102 0.489077 0.491165 0.491540 -0.856931 0.516893 -0.884402 0.519509 0.520879 0.521104 -0.855862 0.487164 -0.853785 0.492130 -0.853028 0.491666 0.495010 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 4.2838 9.4023 9.4231 9.3973 8.7723 0.4785 0.4549 0.5109 0.5088 0.5085 8.8569 0.4831 8.8844 0.4805 0.4791 0.4789 8.8559 0.5128 8.8538 0.5079 8.8530 0.5083 0.5050 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 0.7162 -0.4023 -0.4231 -0.3973 -0.7723 0.5215 0.5451 0.4891 0.4912 0.4915 -0.8569 0.5169 -0.8844 0.5195 0.5209 0.5211 -0.8559 0.4872 -0.8538 0.4921 -0.8530 0.4917 0.4950 3.6333 1.0005 0.9839 1.0002 1.8719 0.7511 0.7162 0.7507 0.7441 0.7436 1.7511 0.7228 1.7164 0.7530 0.7504 0.7532 1.7316 0.7564 1.7337 0.7433 1.7354 0.7435 0.7375 3.6333 1.0005 0.9839 1.0002 1.8719 0.7511 0.7162 0.7507 0.7441 0.7436 1.7511 0.7228 1.7164 0.7530 0.7504 0.7532 1.7316 0.7564 1.7337 0.7433 1.7354 0.7435 0.7375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9455 0.8112 0.9541 0.8642 0.1337 0.2422 0.7263 0.6121 0.4674 0.7389 0.7447 0.7439 0.7201 0.5174 0.5246 0.5206 0.2295 0.2319 0.2319 0.7340 0.7436 0.7438 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 -0.007223391 -782.100317126803 -2.85358 2.31242 -0.54116 4.19595 -2.50290 1.69306 -0.42269 -0.63790 -1.06059 2.06982 5.26106 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:.3259,-.562,-.1189;.1,-.8838,1.2213;-.9409,-.296,-.7262;1.1138,.5771,-.2143;.9769,-1.6469,-.8465;-2.0187,.8692,-.2474;2.3185,-1.7364,-1.1462;3.8219,.6007,.2052;-1.6119,2.0549,2.9135;-5.5838,1.2401,.3265;3.3601,-1.814,-1.3696;3.4729,-1.6906,-2.324;-2.6347,1.5072,.1864;-2.4497,1.4277,1.204;3.8557,-1.0361,-.891;-3.61,1.215,-.0167;-2.0894,1.2651,2.6285;-1.4295,.5602,2.6496;4.5236,.0468,-.1589;4.9751,.6131,-.7968;-4.9962,.8122,-.3093;-5.2525,1.1777,-1.1653;.5819,-2.514,-.6958; 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 641.0620960351 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 2.020e-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 0.019 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:.3259,-.562,-.1189;.1,-.8838,1.2213;-.9409,-.296,-.7262;1.1138,.5771,-.2143;.9769,-1.6469,-.8465;-2.0187,.8692,-.2474;2.3185,-1.7364,-1.1462;3.8219,.6007,.2052;-1.6119,2.0549,2.9135;-5.5838,1.2401,.3265;3.3601,-1.814,-1.3696;3.4729,-1.6906,-2.324;-2.6347,1.5072,.1864;-2.4497,1.4277,1.204;3.8557,-1.0361,-.891;-3.61,1.215,-.0167;-2.0894,1.2651,2.6285;-1.4295,.5602,2.6496;4.5236,.0468,-.1589;4.9751,.6131,-.7968;-4.9962,.8122,-.3093;-5.2525,1.1777,-1.1653;.5819,-2.514,-.6958; 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 1646 GEPOL Volume 1057.3558 GEPOL Surface-area 804.2478 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16153298 641.06209604 -1423.22362901 -2348.65940541 925.43577640 -0.14586262 -1559.40624036 777.24470738 2.00632597 45.999998980438 45.999998980438 91.999997960876 -49.265151630658 -4.187066287194 -53.452217917852 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 -681.9494 -681.6040 -681.5877 -532.0504 -531.9821 -531.2248 -531.1993 -531.1955 -530.6204 -192.1686 -35.7068 -34.4705 -34.3137 -32.4591 -32.4256 -31.1626 -31.1130 -30.9628 -30.3604 -18.0356 -17.6839 -17.6505 -17.5774 -17.2488 -16.6992 -16.6835 -16.6718 -16.0951 -15.3599 -15.1368 -13.9588 -13.7524 -13.1563 -13.0469 -12.9524 -12.9178 -12.7457 -12.3994 -12.2437 -12.0119 -11.6034 -11.3690 -11.1825 -11.0047 -10.8931 -10.4944 3.0556 3.2424 3.7913 4.2723 4.7911 5.5470 5.7027 5.8099 5.9761 7.5216 7.8473 7.9552 8.3361 9.2513 9.6672 9.9686 10.2172 12.2277 12.7399 13.4993 14.8244 20.4485 21.4240 21.9244 22.3252 22.7402 23.1393 23.8101 24.1446 24.6594 24.8246 25.0338 25.6252 25.9226 25.9917 26.2584 26.3598 27.4753 27.8552 28.3263 28.6663 29.4790 29.9894 30.2570 30.7180 30.9404 31.3395 31.6822 31.8425 32.1365 32.3777 32.5150 32.8030 33.0804 33.5413 33.9276 34.3326 34.7477 35.1231 35.3612 35.8495 36.3276 36.8298 37.5854 37.7441 38.8775 39.6447 41.2602 42.6173 44.8622 45.6661 46.0590 46.3548 46.3704 46.4821 46.6907 47.1526 47.3516 47.4172 47.5914 47.6313 47.6992 48.0704 48.2733 48.5680 48.6622 48.9061 49.1205 49.1579 49.4327 50.0193 50.2952 51.2950 51.7780 52.1632 52.6658 53.5541 56.1104 62.1039 64.5983 64.7175 64.9449 65.2442 66.1157 66.9473 68.2640 70.3254 71.8914 71.9226 72.1321 72.7097 73.5325 76.5444 77.8969 78.4577 80.6944 82.5887 86.9549 88.7640 88.8611 270.5715 687.5079 688.0295 691.1477 693.9660 697.1227 697.3884 889.8478 890.5062 898.2925 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 0.716374 -0.402469 -0.422554 -0.397520 -0.772605 0.521535 0.545072 0.489073 0.491286 0.491678 -0.856695 0.516699 -0.884602 0.519446 0.520874 0.521058 -0.855919 0.487176 -0.853734 0.492136 -0.853139 0.491756 0.495075 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 4.2836 9.4025 9.4226 9.3975 8.7726 0.4785 0.4549 0.5109 0.5087 0.5083 8.8567 0.4833 8.8846 0.4806 0.4791 0.4789 8.8559 0.5128 8.8537 0.5079 8.8531 0.5082 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7164 -0.4025 -0.4226 -0.3975 -0.7726 0.5215 0.5451 0.4891 0.4913 0.4917 -0.8567 0.5167 -0.8846 0.5194 0.5209 0.5211 -0.8559 0.4872 -0.8537 0.4921 -0.8531 0.4918 0.4951 3.6330 1.0003 0.9847 0.9998 1.8712 0.7511 0.7162 0.7507 0.7440 0.7435 1.7513 0.7229 1.7161 0.7530 0.7504 0.7533 1.7315 0.7564 1.7337 0.7433 1.7352 0.7434 0.7375 3.6330 1.0003 0.9847 0.9998 1.8712 0.7511 0.7162 0.7507 0.7440 0.7435 1.7513 0.7229 1.7161 0.7530 0.7504 0.7533 1.7315 0.7564 1.7337 0.7433 1.7352 0.7434 0.7375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9453 0.8118 0.9537 0.8639 0.1339 0.2420 0.7263 0.6119 0.4677 0.7389 0.7446 0.7438 0.7204 0.5172 0.5245 0.5205 0.2295 0.2320 0.2321 0.7339 0.7436 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 -0.007225511 -782.100321143633 -2.86533 2.31752 -0.54781 4.18878 -2.49629 1.69249 -0.45826 -0.62320 -1.08146 2.08187 5.29170 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:.3259,-.562,-.1189;.1,-.8838,1.2213;-.9409,-.296,-.7262;1.1138,.5771,-.2143;.9769,-1.6469,-.8465;-2.0187,.8692,-.2474;2.3185,-1.7364,-1.1462;3.8219,.6007,.2052;-1.6119,2.0549,2.9135;-5.5838,1.2401,.3265;3.3601,-1.814,-1.3696;3.4729,-1.6906,-2.324;-2.6347,1.5072,.1864;-2.4497,1.4277,1.204;3.8557,-1.0361,-.891;-3.61,1.215,-.0167;-2.0894,1.2651,2.6285;-1.4295,.5602,2.6496;4.5236,.0468,-.1589;4.9751,.6131,-.7968;-4.9962,.8122,-.3093;-5.2525,1.1777,-1.1653;.5819,-2.514,-.6958; 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 641.0620960351 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 2.020e-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:.3259,-.562,-.1189;.1,-.8838,1.2213;-.9409,-.296,-.7262;1.1138,.5771,-.2143;.9769,-1.6469,-.8465;-2.0187,.8692,-.2474;2.3185,-1.7364,-1.1462;3.8219,.6007,.2052;-1.6119,2.0549,2.9135;-5.5838,1.2401,.3265;3.3601,-1.814,-1.3696;3.4729,-1.6906,-2.324;-2.6347,1.5072,.1864;-2.4497,1.4277,1.204;3.8557,-1.0361,-.891;-3.61,1.215,-.0167;-2.0894,1.2651,2.6285;-1.4295,.5602,2.6496;4.5236,.0468,-.1589;4.9751,.6131,-.7968;-4.9962,.8122,-.3093;-5.2525,1.1777,-1.1653;.5819,-2.514,-.6958; 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 1646 GEPOL Volume 1057.3558 GEPOL Surface-area 804.2478 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16159210 641.06209604 -1423.22368814 -2348.65986670 925.43617857 -0.14583339 -1559.40704680 777.24545470 2.00632508 45.999998959853 45.999998959853 91.999997919705 -49.265073050370 -4.187060615163 -53.452133665533 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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36.3277 36.8294 37.5852 37.7441 38.8776 39.6442 41.2602 42.6176 44.8621 45.6659 46.0588 46.3542 46.3701 46.4824 46.6905 47.1522 47.3503 47.4165 47.5909 47.6309 47.6977 48.0702 48.2728 48.5670 48.6620 48.9062 49.1201 49.1577 49.4324 50.0193 50.2946 51.2949 51.7779 52.1632 52.6659 53.5541 56.1103 62.1036 64.5972 64.7171 64.9436 65.2441 66.1152 66.9471 68.2648 70.3252 71.8896 71.9218 72.1317 72.7091 73.5323 76.5447 77.8965 78.4567 80.6955 82.5885 86.9552 88.7634 88.8611 270.5710 687.5052 688.0283 691.1457 693.9645 697.1196 697.3859 889.8521 890.5047 898.2924 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 0.716435 -0.402522 -0.422419 -0.397586 -0.772747 0.521626 0.545155 0.489092 0.491252 0.491688 -0.856651 0.516645 -0.884716 0.519438 0.520823 0.521112 -0.855929 0.487204 -0.853731 0.492168 -0.853204 0.491794 0.495074 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 4.2836 9.4025 9.4224 9.3976 8.7727 0.4784 0.4548 0.5109 0.5087 0.5083 8.8567 0.4834 8.8847 0.4806 0.4792 0.4789 8.8559 0.5128 8.8537 0.5078 8.8532 0.5082 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7164 -0.4025 -0.4224 -0.3976 -0.7727 0.5216 0.5452 0.4891 0.4913 0.4917 -0.8567 0.5166 -0.8847 0.5194 0.5208 0.5211 -0.8559 0.4872 -0.8537 0.4922 -0.8532 0.4918 0.4951 3.6330 1.0002 0.9848 0.9997 1.8710 0.7510 0.7161 0.7507 0.7440 0.7435 1.7513 0.7230 1.7160 0.7530 0.7505 0.7532 1.7315 0.7563 1.7337 0.7433 1.7351 0.7434 0.7375 3.6330 1.0002 0.9848 0.9997 1.8710 0.7510 0.7161 0.7507 0.7440 0.7435 1.7513 0.7230 1.7160 0.7530 0.7505 0.7532 1.7315 0.7563 1.7337 0.7433 1.7351 0.7434 0.7375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9452 0.8120 0.9536 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