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:.2099,.068,-.7074;-.8747,-.6173,-1.3298;.0123,1.4399,-.8931;.2168,-.2437,.6512;1.4785,-.3765,-1.2812;-2.4187,-.2714,-.5409;2.6225,-.3424,-.5112;4.9068,-2.8811,.792;-3.3709,2.8475,-1.1002;-1.6227,-.5522,2.3831;3.5165,-.3643,.0793;3.3489,.1491,.8852;-3.1487,.0995,.0013;-3.0974,1.134,-.1189;3.6999,-1.3452,.3719;-2.9301,-.1198,.9924;-2.9496,2.5836,-.2706;-2.0061,2.7312,-.418;3.9532,-2.7361,.7699;3.6302,-3.3123,.0671;-2.5803,-.4355,2.3908;-2.717,.37,2.9037;1.658,-.0009,-2.1519; 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 655.2713671593 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.912e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2099,.068,-.7074;-.8747,-.6173,-1.3298;.0123,1.4399,-.8931;.2168,-.2437,.6512;1.4785,-.3765,-1.2812;-2.4187,-.2714,-.5409;2.6225,-.3424,-.5112;4.9068,-2.8811,.792;-3.3709,2.8475,-1.1002;-1.6227,-.5522,2.3831;3.5165,-.3643,.0793;3.3489,.1491,.8852;-3.1487,.0995,.0013;-3.0974,1.134,-.1189;3.6999,-1.3452,.3719;-2.9301,-.1198,.9924;-2.9496,2.5836,-.2706;-2.0061,2.7312,-.418;3.9532,-2.7361,.7699;3.6302,-3.3123,.0671;-2.5803,-.4355,2.3908;-2.717,.37,2.9037;1.658,-.0009,-2.1519; 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 1056.5516 GEPOL Surface-area 797.5220 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16278313 655.27136716 -1437.43415029 -2376.25331047 938.81916018 -0.14474519 -1559.38391001 777.22112688 2.00635811 45.999981756138 45.999981756138 91.999963512277 -49.260122983708 -4.186643944917 -53.446766928625 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 -681.8875 -681.6317 -681.6173 -532.0970 -532.0575 -531.2422 -531.2166 -531.2159 -530.6737 -192.1714 -35.6797 -34.4127 -34.3298 -32.5406 -32.4415 -31.2028 -31.1085 -31.0055 -30.3985 -17.8798 -17.6347 -17.6026 -17.5772 -17.3496 -16.7190 -16.7156 -16.6826 -16.0986 -15.3290 -15.1441 -13.9802 -13.7828 -13.2608 -13.1217 -12.9409 -12.8275 -12.7639 -12.5248 -12.2171 -12.0185 -11.6014 -11.3922 -11.1061 -11.0777 -10.9576 -10.5225 2.9947 3.2948 3.8651 4.2375 4.7027 5.4525 5.7533 5.8322 5.9782 7.6168 7.7467 8.0211 8.3876 9.2748 9.5015 9.6985 10.3849 12.5063 12.6478 13.2888 14.8239 20.6936 20.9635 21.7469 22.5568 22.6601 23.0187 23.7137 24.0924 24.4775 24.6390 25.5281 25.6775 25.9806 25.9953 26.2503 26.9653 27.5040 27.8395 28.1302 28.8880 29.5696 29.8175 30.6562 30.9993 31.1692 31.4296 31.7564 31.7996 31.9455 32.2100 32.5400 33.0421 33.2859 33.6436 33.8627 34.0169 34.6325 34.8235 35.5399 36.0743 36.4542 37.4252 37.6625 38.1492 38.3854 40.2326 40.4134 42.3542 44.9155 45.6820 45.8832 46.0842 46.3837 46.5122 46.7681 47.2190 47.3279 47.3952 47.6316 47.6670 47.6799 47.9135 48.2207 48.6443 48.8335 48.9476 49.1523 49.2377 49.3919 49.8872 50.5106 51.3713 51.9298 52.2995 52.7813 53.0337 56.3311 62.2544 64.6700 64.7164 64.8367 65.2357 66.1929 67.2244 68.0645 70.0172 70.9916 71.8915 72.0124 72.3387 73.5966 76.4264 76.7321 78.5506 80.2364 82.6738 87.1384 88.6461 88.9759 270.5778 687.4821 688.1236 691.4375 693.7051 697.1494 697.3155 889.8600 890.2853 898.6415 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 0.712268 -0.422639 -0.402538 -0.403428 -0.772899 0.521314 0.547410 0.492346 0.492600 0.486663 -0.859785 0.517310 -0.871302 0.519464 0.520337 0.519862 -0.855745 0.487131 -0.852908 0.491990 -0.853877 0.491209 0.495216 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 4.2877 9.4226 9.4025 9.4034 8.7729 0.4787 0.4526 0.5077 0.5074 0.5133 8.8598 0.4827 8.8713 0.4805 0.4797 0.4801 8.8557 0.5129 8.8529 0.5080 8.8539 0.5088 0.5048 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 0.7123 -0.4226 -0.4025 -0.4034 -0.7729 0.5213 0.5474 0.4923 0.4926 0.4867 -0.8598 0.5173 -0.8713 0.5195 0.5203 0.5199 -0.8557 0.4871 -0.8529 0.4920 -0.8539 0.4912 0.4952 3.6449 0.9854 1.0031 0.9928 1.8756 0.7514 0.7139 0.7429 0.7429 0.7557 1.7476 0.7220 1.7375 0.7531 0.7515 0.7531 1.7331 0.7578 1.7348 0.7432 1.7348 0.7440 0.7374 3.6449 0.9854 1.0031 0.9928 1.8756 0.7514 0.7139 0.7429 0.7429 0.7557 1.7476 0.7220 1.7375 0.7531 0.7515 0.7531 1.7331 0.7578 1.7348 0.7432 1.7348 0.7440 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 0.8282 0.9438 0.9356 0.8595 0.1181 0.2490 0.7266 0.6282 0.4575 0.7431 0.7434 0.7367 0.7189 0.5188 0.5176 0.5212 0.2354 0.2317 0.2327 0.7316 0.7434 0.7446 0 1 0 2 0 3 0 4 1 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 -0.007553172 -782.100262920803 2.23783 0.05745 2.29528 -1.62912 1.74040 0.11128 5.69138 -4.93783 0.75355 2.41837 6.14702 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:.2103,.0674,-.7039;-.8747,-.6183,-1.3241;.0133,1.4386,-.8899;.222,-.243,.6541;1.4766,-.3806,-1.2795;-2.4223,-.2647,-.5455;2.6198,-.3456,-.5091;4.9104,-2.8801,.7895;-3.3699,2.85,-1.0986;-1.6238,-.5588,2.3856;3.516,-.3634,.0778;3.3517,.1521,.8823;-3.1546,.1034,-.0033;-3.0988,1.1393,-.1115;3.7069,-1.343,.3698;-2.9385,-.1262,.9873;-2.9467,2.5872,-.2716;-2.0036,2.7305,-.4235;3.957,-2.7334,.77;3.6323,-3.3116,.0689;-2.5815,-.4343,2.3863;-2.7189,.3678,2.9055;1.6542,-.0089,-2.1522; 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 655.2907014713 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 1.905e-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:.2103,.0674,-.7039;-.8747,-.6183,-1.3241;.0133,1.4386,-.8899;.222,-.243,.6541;1.4766,-.3806,-1.2795;-2.4223,-.2647,-.5455;2.6198,-.3456,-.5091;4.9104,-2.8801,.7895;-3.3699,2.85,-1.0986;-1.6238,-.5588,2.3856;3.516,-.3634,.0778;3.3517,.1521,.8823;-3.1546,.1034,-.0033;-3.0988,1.1393,-.1115;3.7069,-1.343,.3698;-2.9385,-.1262,.9873;-2.9467,2.5872,-.2716;-2.0036,2.7305,-.4235;3.957,-2.7334,.77;3.6323,-3.3116,.0689;-2.5815,-.4343,2.3863;-2.7189,.3678,2.9055;1.6542,-.0089,-2.1522; 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 1056.2310 GEPOL Surface-area 797.4642 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16287101 655.29070147 -1437.45357248 -2376.31146668 938.85789420 -0.14449651 -1559.38649008 777.22361908 2.00635499 45.999982689934 45.999982689934 91.999965379867 -49.260331531418 -4.186690878532 -53.447022409950 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 -681.8842 -681.6296 -681.6203 -532.1044 -532.0556 -531.2407 -531.2223 -531.2174 -530.6665 -192.1643 -35.6844 -34.4164 -34.3343 -32.5315 -32.4419 -31.2012 -31.1067 -31.0043 -30.3961 -17.8775 -17.6235 -17.6105 -17.5797 -17.3495 -16.7319 -16.7081 -16.6792 -16.1006 -15.3338 -15.1463 -13.9827 -13.7894 -13.2621 -13.1101 -12.9438 -12.8299 -12.7604 -12.5201 -12.2198 -12.0186 -11.6021 -11.3923 -11.1040 -11.0762 -10.9557 -10.5191 2.9936 3.2957 3.8625 4.2391 4.7061 5.4502 5.7571 5.8328 5.9747 7.6214 7.7524 8.0258 8.3791 9.2731 9.4989 9.6825 10.3985 12.5219 12.6413 13.3118 14.8422 20.6874 20.9569 21.7605 22.5489 22.6557 23.0234 23.7160 24.0966 24.4743 24.6401 25.5292 25.6710 25.9760 26.0029 26.2507 26.9365 27.4922 27.8425 28.1318 28.8822 29.5714 29.8086 30.6576 31.0103 31.1724 31.4312 31.7473 31.8047 31.9454 32.2124 32.5271 33.0437 33.2800 33.6335 33.8612 34.0072 34.6328 34.8280 35.5453 36.0885 36.4569 37.4264 37.6632 38.1292 38.3750 40.2579 40.4073 42.3728 44.9334 45.6955 45.8845 46.0918 46.3892 46.5109 46.7638 47.2273 47.3371 47.3991 47.6321 47.6705 47.6829 47.9136 48.2175 48.6347 48.8378 48.9653 49.1722 49.2350 49.3947 49.8961 50.5007 51.3812 51.9445 52.2944 52.7654 53.0458 56.3248 62.2623 64.6612 64.7143 64.8380 65.2625 66.2354 67.2520 68.0831 70.0061 71.0012 71.9126 71.9948 72.3240 73.6023 76.4423 76.7250 78.5088 80.2650 82.6814 87.1729 88.6768 88.9869 270.6027 687.4727 688.1331 691.3897 693.7057 697.1197 697.3217 889.8736 890.3077 898.6578 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 0.710989 -0.422335 -0.402051 -0.402860 -0.772810 0.521198 0.547670 0.492313 0.492494 0.486929 -0.860151 0.517257 -0.871373 0.519497 0.520399 0.520121 -0.855865 0.487218 -0.852814 0.491987 -0.854217 0.491312 0.495092 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 4.2890 9.4223 9.4021 9.4029 8.7728 0.4788 0.4523 0.5077 0.5075 0.5131 8.8602 0.4827 8.8714 0.4805 0.4796 0.4799 8.8559 0.5128 8.8528 0.5080 8.8542 0.5087 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 0.7110 -0.4223 -0.4021 -0.4029 -0.7728 0.5212 0.5477 0.4923 0.4925 0.4869 -0.8602 0.5173 -0.8714 0.5195 0.5204 0.5201 -0.8559 0.4872 -0.8528 0.4920 -0.8542 0.4913 0.4951 3.6465 0.9857 1.0037 0.9933 1.8755 0.7514 0.7136 0.7429 0.7430 0.7554 1.7469 0.7221 1.7380 0.7529 0.7515 0.7527 1.7328 0.7578 1.7351 0.7433 1.7342 0.7440 0.7375 3.6465 0.9857 1.0037 0.9933 1.8755 0.7514 0.7136 0.7429 0.7430 0.7554 1.7469 0.7221 1.7380 0.7529 0.7515 0.7527 1.7328 0.7578 1.7351 0.7433 1.7342 0.7440 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 0.8285 0.9442 0.9366 0.8594 0.1181 0.2490 0.7267 0.6282 0.4571 0.7432 0.7435 0.7366 0.7189 0.5186 0.5177 0.5215 0.2351 0.2319 0.2320 0.7314 0.7434 0.7444 0 1 0 2 0 3 0 4 1 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 -0.007550855 -782.100351862990 2.22420 0.06427 2.28847 -1.63676 1.73042 0.09366 5.66751 -4.90860 0.75890 2.41284 6.13296 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:.2109,.0644,-.6962;-.8761,-.6206,-1.3124;.0149,1.4347,-.8829;.2298,-.2434,.6611;1.4735,-.3881,-1.276;-2.4282,-.2657,-.5439;2.621,-.3489,-.5131;4.9216,-2.8747,.7831;-3.3678,2.8606,-1.0944;-1.6288,-.5697,2.3833;3.516,-.3648,.0756;3.355,.1599,.8741;-3.163,.1093,-.0082;-3.1007,1.1441,-.126;3.7055,-1.3426,.3735;-2.9448,-.1082,.986;-2.9443,2.5919,-.2715;-2.0012,2.7325,-.4248;3.9674,-2.7308,.7704;3.6418,-3.311,.0706;-2.5861,-.4369,2.3782;-2.7248,.3569,2.9109;1.6458,-.0246,-2.1531; 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 655.2995318738 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.909e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 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:.2109,.0644,-.6962;-.8761,-.6206,-1.3124;.0149,1.4347,-.8829;.2298,-.2434,.6611;1.4735,-.3881,-1.276;-2.4282,-.2657,-.5439;2.621,-.3489,-.5131;4.9216,-2.8747,.7831;-3.3678,2.8606,-1.0944;-1.6288,-.5697,2.3833;3.516,-.3648,.0756;3.355,.1599,.8741;-3.163,.1093,-.0082;-3.1007,1.1441,-.126;3.7055,-1.3426,.3735;-2.9448,-.1082,.986;-2.9443,2.5919,-.2715;-2.0012,2.7325,-.4248;3.9674,-2.7308,.7704;3.6418,-3.311,.0706;-2.5861,-.4369,2.3782;-2.7248,.3569,2.9109;1.6458,-.0246,-2.1531; 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 1055.6750 GEPOL Surface-area 797.1626 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16287793 655.29953187 -1437.46240980 -2376.34759499 938.88518519 -0.14435815 -1559.39223279 777.22935486 2.00634758 45.999983089253 45.999983089253 91.999966178506 -49.261021928099 -4.186819159270 -53.447841087370 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 -681.8813 -681.6275 -681.6177 -532.1095 -532.0456 -531.2331 -531.2289 -531.2219 -530.6614 -192.1523 -35.6900 -34.4211 -34.3373 -32.5258 -32.4388 -31.2045 -31.1065 -31.0039 -30.3926 -17.8743 -17.6225 -17.6082 -17.5772 -17.3456 -16.7442 -16.6981 -16.6840 -16.1030 -15.3384 -15.1498 -13.9856 -13.7938 -13.2600 -13.0970 -12.9441 -12.8294 -12.7622 -12.5174 -12.2204 -12.0188 -11.6015 -11.3896 -11.1053 -11.0772 -10.9598 -10.5145 2.9946 3.2981 3.8593 4.2403 4.7096 5.4471 5.7612 5.8355 5.9693 7.6254 7.7611 8.0411 8.3824 9.2862 9.4851 9.6817 10.3931 12.5433 12.6356 13.3309 14.8660 20.6926 20.9548 21.7476 22.5596 22.6574 23.0170 23.7199 24.0952 24.4628 24.6326 25.5386 25.6812 25.9569 26.0138 26.2595 26.9371 27.5094 27.8339 28.1248 28.8794 29.5747 29.8086 30.6792 30.9913 31.1597 31.4145 31.7555 31.8104 31.9482 32.2028 32.5298 33.0336 33.2862 33.6371 33.8652 33.9807 34.6382 34.8350 35.5186 36.0766 36.4506 37.4326 37.6535 38.1319 38.3754 40.3029 40.4383 42.3646 44.9512 45.7232 45.8918 46.1028 46.3967 46.5167 46.7786 47.2259 47.3353 47.3869 47.6328 47.6619 47.6843 47.9100 48.2138 48.6727 48.8630 48.9770 49.1780 49.2389 49.3864 49.9198 50.4724 51.3832 51.9554 52.2998 52.7762 53.0533 56.3223 62.2727 64.6679 64.7012 64.8871 65.3076 66.2935 67.2671 68.1177 69.9621 70.9979 71.9349 71.9749 72.3415 73.6118 76.4568 76.7218 78.4894 80.2933 82.7016 87.2044 88.7221 89.0048 270.6410 687.4624 688.1273 691.4121 693.7176 697.1455 697.3220 889.8939 890.3447 898.6765 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 0.709393 -0.422036 -0.401336 -0.401920 -0.772840 0.520841 0.547501 0.492314 0.492455 0.487309 -0.860330 0.517246 -0.871536 0.519310 0.520603 0.520060 -0.855507 0.487176 -0.852834 0.492000 -0.854387 0.491603 0.494913 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2906 9.4220 9.4013 9.4019 8.7728 0.4792 0.4525 0.5077 0.5075 0.5127 8.8603 0.4828 8.8715 0.4807 0.4794 0.4799 8.8555 0.5128 8.8528 0.5080 8.8544 0.5084 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 0.7094 -0.4220 -0.4013 -0.4019 -0.7728 0.5208 0.5475 0.4923 0.4925 0.4873 -0.8603 0.5172 -0.8715 0.5193 0.5206 0.5201 -0.8555 0.4872 -0.8528 0.4920 -0.8544 0.4916 0.4949 3.6486 0.9858 1.0046 0.9944 1.8753 0.7516 0.7138 0.7429 0.7430 0.7551 1.7464 0.7222 1.7377 0.7530 0.7512 0.7523 1.7333 0.7578 1.7349 0.7432 1.7338 0.7437 0.7377 3.6486 0.9858 1.0046 0.9944 1.8753 0.7516 0.7138 0.7429 0.7430 0.7551 1.7464 0.7222 1.7377 0.7530 0.7512 0.7523 1.7333 0.7578 1.7349 0.7432 1.7338 0.7437 0.7377 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8288 0.9452 0.9381 0.8588 0.1179 0.2494 0.7269 0.6288 0.4569 0.7432 0.7435 0.7363 0.7188 0.5184 0.5175 0.5211 0.2356 0.2318 0.2322 0.7316 0.7434 0.7441 0 1 0 2 0 3 0 4 1 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 -0.007547757 -782.100387709860 2.20653 0.07227 2.27880 -1.61481 1.71841 0.10360 5.59862 -4.85206 0.74655 2.40021 6.10084 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:.2106,.0609,-.6915;-.8785,-.6222,-1.3058;.0164,1.4312,-.8788;.2313,-.2455,.6659;1.4716,-.3939,-1.2735;-2.4317,-.2606,-.5451;2.6203,-.3514,-.5133;4.9287,-2.8714,.7798;-3.3663,2.8665,-1.0933;-1.6354,-.5736,2.3784;3.517,-.3643,.0728;3.3586,.1636,.8697;-3.167,.1134,-.0096;-3.1024,1.1489,-.1234;3.71,-1.341,.3725;-2.9489,-.1084,.9839;-2.9411,2.5957,-.2713;-1.9979,2.734,-.4263;3.9743,-2.7281,.7704;3.6473,-3.3093,.0722;-2.5917,-.4382,2.3743;-2.7289,.3534,2.9099;1.6411,-.0353,-2.1533; 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 655.2608583256 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 1.907e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2106,.0609,-.6915;-.8785,-.6222,-1.3058;.0164,1.4312,-.8788;.2313,-.2455,.6659;1.4716,-.3939,-1.2735;-2.4317,-.2606,-.5451;2.6203,-.3514,-.5133;4.9287,-2.8714,.7798;-3.3663,2.8665,-1.0933;-1.6354,-.5736,2.3784;3.517,-.3643,.0728;3.3586,.1636,.8697;-3.167,.1134,-.0096;-3.1024,1.1489,-.1234;3.71,-1.341,.3725;-2.9489,-.1084,.9839;-2.9411,2.5957,-.2713;-1.9979,2.734,-.4263;3.9743,-2.7281,.7704;3.6473,-3.3093,.0722;-2.5917,-.4382,2.3743;-2.7289,.3534,2.9099;1.6411,-.0353,-2.1533; 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 1055.5079 GEPOL Surface-area 797.0009 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16286869 655.26085833 -1437.42372701 -2376.27348299 938.84975598 -0.14428006 -1559.39320105 777.23033236 2.00634630 45.999983651787 45.999983651787 91.999967303573 -49.261189468285 -4.186855653030 -53.448045121316 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 -681.8844 -681.6331 -681.6186 -532.0848 -532.0426 -531.2375 -531.2361 -531.2220 -530.6585 -192.1526 -35.6925 -34.4243 -34.3385 -32.5176 -32.4351 -31.2074 -31.1075 -31.0063 -30.3903 -17.8714 -17.6251 -17.6025 -17.5731 -17.3428 -16.7419 -16.7011 -16.6933 -16.1035 -15.3397 -15.1519 -13.9859 -13.7938 -13.2597 -13.0988 -12.9442 -12.8289 -12.7607 -12.5146 -12.2210 -12.0213 -11.6027 -11.3883 -11.1048 -11.0773 -10.9609 -10.5137 2.9951 3.2983 3.8587 4.2401 4.7090 5.4527 5.7619 5.8338 5.9689 7.6283 7.7649 8.0435 8.3868 9.2890 9.4897 9.6883 10.3992 12.5419 12.6314 13.3342 14.8678 20.6817 20.9535 21.7500 22.5600 22.6557 23.0181 23.7211 24.0998 24.4601 24.6337 25.5382 25.6834 25.9563 26.0083 26.2607 26.9347 27.5016 27.8331 28.1295 28.8759 29.5688 29.8047 30.6777 30.9933 31.1601 31.4166 31.7556 31.8124 31.9513 32.1998 32.5264 33.0335 33.2824 33.6294 33.8619 33.9847 34.6388 34.8375 35.5194 36.0793 36.4510 37.4341 37.6558 38.1404 38.3868 40.3110 40.4428 42.3768 44.9529 45.7330 45.8994 46.1082 46.4011 46.5217 46.7827 47.2239 47.3354 47.3920 47.6338 47.6575 47.6827 47.9112 48.2155 48.6722 48.8649 48.9790 49.1665 49.2388 49.3870 49.9271 50.4681 51.3857 51.9552 52.2983 52.7732 53.0633 56.3172 62.2673 64.6767 64.7019 64.8804 65.3194 66.3057 67.2512 68.1158 69.9681 71.0178 71.9321 71.9739 72.3459 73.6140 76.4730 76.7526 78.5087 80.3056 82.7007 87.2020 88.7276 89.0115 270.6393 687.4700 688.1301 691.4104 693.7168 697.1630 697.3313 889.8983 890.3475 898.6738 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 0.709423 -0.422027 -0.401268 -0.401760 -0.772955 0.520616 0.547608 0.492334 0.492550 0.487344 -0.860526 0.517250 -0.871498 0.519237 0.520623 0.520008 -0.855602 0.487217 -0.852786 0.491965 -0.854341 0.491679 0.494908 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2906 9.4220 9.4013 9.4018 8.7730 0.4794 0.4524 0.5077 0.5074 0.5127 8.8605 0.4827 8.8715 0.4808 0.4794 0.4800 8.8556 0.5128 8.8528 0.5080 8.8543 0.5083 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 0.7094 -0.4220 -0.4013 -0.4018 -0.7730 0.5206 0.5476 0.4923 0.4926 0.4873 -0.8605 0.5173 -0.8715 0.5192 0.5206 0.5200 -0.8556 0.4872 -0.8528 0.4920 -0.8543 0.4917 0.4949 3.6485 0.9858 1.0046 0.9946 1.8751 0.7519 0.7137 0.7428 0.7429 0.7551 1.7461 0.7222 1.7378 0.7530 0.7512 0.7523 1.7332 0.7578 1.7350 0.7432 1.7339 0.7437 0.7377 3.6485 0.9858 1.0046 0.9946 1.8751 0.7519 0.7137 0.7428 0.7429 0.7551 1.7461 0.7222 1.7378 0.7530 0.7512 0.7523 1.7332 0.7578 1.7350 0.7432 1.7339 0.7437 0.7377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8288 0.9453 0.9384 0.8586 0.1180 0.2495 0.7269 0.6290 0.4567 0.7432 0.7434 0.7362 0.7188 0.5183 0.5175 0.5210 0.2356 0.2318 0.2323 0.7315 0.7435 0.7440 0 1 0 2 0 3 0 4 1 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 -0.007547155 -782.100389547790 2.20621 0.07171 2.27792 -1.59407 1.69972 0.10565 5.55488 -4.82032 0.73456 2.39576 6.08954 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:.2106,.0609,-.6915;-.8785,-.6222,-1.3058;.0164,1.4312,-.8788;.2313,-.2455,.6659;1.4716,-.3939,-1.2735;-2.4317,-.2606,-.5451;2.6203,-.3514,-.5133;4.9287,-2.8714,.7798;-3.3663,2.8665,-1.0933;-1.6354,-.5736,2.3784;3.517,-.3643,.0728;3.3586,.1636,.8697;-3.167,.1134,-.0096;-3.1024,1.1489,-.1234;3.71,-1.341,.3725;-2.9489,-.1084,.9839;-2.9411,2.5957,-.2713;-1.9979,2.734,-.4263;3.9743,-2.7281,.7704;3.6473,-3.3093,.0722;-2.5917,-.4382,2.3743;-2.7289,.3534,2.9099;1.6411,-.0353,-2.1533; 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 655.2608583256 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 1.907e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.037 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:.2106,.0609,-.6915;-.8785,-.6222,-1.3058;.0164,1.4312,-.8788;.2313,-.2455,.6659;1.4716,-.3939,-1.2735;-2.4317,-.2606,-.5451;2.6203,-.3514,-.5133;4.9287,-2.8714,.7798;-3.3663,2.8665,-1.0933;-1.6354,-.5736,2.3784;3.517,-.3643,.0728;3.3586,.1636,.8697;-3.167,.1134,-.0096;-3.1024,1.1489,-.1234;3.71,-1.341,.3725;-2.9489,-.1084,.9839;-2.9411,2.5957,-.2713;-1.9979,2.734,-.4263;3.9743,-2.7281,.7704;3.6473,-3.3093,.0722;-2.5917,-.4382,2.3743;-2.7289,.3534,2.9099;1.6411,-.0353,-2.1533; 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 1055.5079 GEPOL Surface-area 797.0009 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16288709 655.26085833 -1437.42374542 -2376.27324240 938.84949698 -0.14429476 -1559.39283006 777.22994297 2.00634683 45.999983676984 45.999983676984 91.999967353968 -49.261165137489 -4.186855933626 -53.448021071115 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 -681.8813 -681.6287 -681.6165 -532.1092 -532.0447 -531.2366 -531.2222 -531.2193 -530.6626 -192.1533 -35.6916 -34.4231 -34.3376 -32.5242 -32.4360 -31.2048 -31.1076 -31.0043 -30.3918 -17.8733 -17.6256 -17.6072 -17.5759 -17.3446 -16.7425 -16.6983 -16.6910 -16.1035 -15.3391 -15.1514 -13.9868 -13.7951 -13.2596 -13.0954 -12.9439 -12.8289 -12.7622 -12.5153 -12.2204 -12.0204 -11.6017 -11.3890 -11.1049 -11.0771 -10.9586 -10.5148 2.9952 3.2982 3.8594 4.2399 4.7090 5.4520 5.7626 5.8347 5.9689 7.6279 7.7654 8.0431 8.3858 9.2882 9.4891 9.6859 10.3984 12.5417 12.6307 13.3340 14.8677 20.6809 20.9530 21.7493 22.5596 22.6543 23.0170 23.7202 24.1002 24.4595 24.6327 25.5382 25.6835 25.9585 26.0079 26.2608 26.9357 27.5018 27.8331 28.1294 28.8755 29.5699 29.8042 30.6789 30.9926 31.1608 31.4171 31.7560 31.8120 31.9509 32.1995 32.5270 33.0335 33.2825 33.6295 33.8621 33.9835 34.6394 34.8375 35.5180 36.0787 36.4506 37.4340 37.6559 38.1402 38.3874 40.3108 40.4426 42.3759 44.9527 45.7322 45.8973 46.1035 46.4004 46.5212 46.7818 47.2254 47.3373 47.3921 47.6338 47.6601 47.6837 47.9111 48.2146 48.6747 48.8653 48.9787 49.1654 49.2370 49.3854 49.9266 50.4672 51.3855 51.9544 52.2986 52.7733 53.0632 56.3170 62.2664 64.6797 64.7018 64.8810 65.3192 66.3057 67.2508 68.1154 69.9659 71.0162 71.9334 71.9740 72.3479 73.6132 76.4717 76.7499 78.5054 80.3045 82.7001 87.2022 88.7278 89.0117 270.6386 687.4712 688.1293 691.4181 693.7144 697.1511 697.3264 889.9009 890.3504 898.6765 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 0.709405 -0.421996 -0.401230 -0.401699 -0.773035 0.520619 0.547604 0.492322 0.492573 0.487343 -0.860572 0.517267 -0.871659 0.519273 0.520638 0.520039 -0.855629 0.487211 -0.852778 0.491970 -0.854249 0.491655 0.494928 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2906 9.4220 9.4012 9.4017 8.7730 0.4794 0.4524 0.5077 0.5074 0.5127 8.8606 0.4827 8.8717 0.4807 0.4794 0.4800 8.8556 0.5128 8.8528 0.5080 8.8542 0.5083 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 0.7094 -0.4220 -0.4012 -0.4017 -0.7730 0.5206 0.5476 0.4923 0.4926 0.4873 -0.8606 0.5173 -0.8717 0.5193 0.5206 0.5200 -0.8556 0.4872 -0.8528 0.4920 -0.8542 0.4917 0.4949 3.6485 0.9859 1.0046 0.9947 1.8750 0.7519 0.7137 0.7428 0.7429 0.7551 1.7460 0.7221 1.7376 0.7530 0.7512 0.7522 1.7332 0.7578 1.7350 0.7432 1.7340 0.7437 0.7377 3.6485 0.9859 1.0046 0.9947 1.8750 0.7519 0.7137 0.7428 0.7429 0.7551 1.7460 0.7221 1.7376 0.7530 0.7512 0.7522 1.7332 0.7578 1.7350 0.7432 1.7340 0.7437 0.7377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8288 0.9453 0.9385 0.8584 0.1180 0.2495 0.7268 0.6289 0.4566 0.7432 0.7434 0.7362 0.7187 0.5182 0.5175 0.5208 0.2356 0.2318 0.2324 0.7315 0.7435 0.7441 0 1 0 2 0 3 0 4 1 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 -0.007547155 -782.100407957225 2.20621 0.07173 2.27794 -1.59407 1.69987 0.10580 5.55488 -4.81979 0.73510 2.39595 6.09002