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:.3213,-.6771,-.1238;-.9786,-.7153,-.7279;.8605,.5867,-.3323;.1636,-.9203,1.2414;1.1769,-1.6688,-.7612;-2.0414,.4696,-.2564;2.5415,-1.4757,-1.0015;4.6306,1.2817,-.2661;-.9846,.8733,2.5392;-5.5832,.9908,.0728;3.5779,-1.3343,-1.1877;3.7597,-1.6165,-2.0978;-2.6279,1.1541,.1475;-2.3026,1.284,1.1226;3.7971,-.318,-1.1233;-3.5966,.7819,.147;-1.7656,1.4403,2.4994;-2.395,1.033,3.1086;4.0777,1.1154,-1.0393;3.2408,1.5567,-.8495;-4.9685,.2511,.1378;-5.0889,-.2466,-.6814;1.0247,-2.5673,-.4455; 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 647.6884739646 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 2.011e-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 0.009 sec Total time needed 0.015 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:.3213,-.6771,-.1238;-.9786,-.7153,-.7279;.8605,.5867,-.3323;.1636,-.9203,1.2414;1.1769,-1.6688,-.7612;-2.0414,.4696,-.2564;2.5415,-1.4757,-1.0015;4.6306,1.2817,-.2661;-.9846,.8733,2.5392;-5.5832,.9908,.0728;3.5779,-1.3343,-1.1877;3.7597,-1.6165,-2.0978;-2.6279,1.1541,.1475;-2.3026,1.284,1.1226;3.7971,-.318,-1.1233;-3.5966,.7819,.147;-1.7656,1.4403,2.4994;-2.395,1.033,3.1086;4.0777,1.1154,-1.0393;3.2408,1.5567,-.8495;-4.9685,.2511,.1378;-5.0889,-.2466,-.6814;1.0247,-2.5673,-.4455; 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 1633 GEPOL Volume 1053.4421 GEPOL Surface-area 797.2657 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16229345 647.68847396 -1429.85076741 -2361.73396543 931.88319802 -0.14407056 -1559.40152901 777.23923556 2.00633403 45.999965912254 45.999965912254 91.999931824508 -49.264100715864 -4.187171434874 -53.451272150738 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 -681.9467 -681.6222 -681.6180 -532.0924 -531.9967 -531.2394 -531.2092 -531.1868 -530.6226 -192.1658 -35.7129 -34.4549 -34.3438 -32.4805 -32.4362 -31.1667 -31.1249 -30.9659 -30.3698 -17.9796 -17.6878 -17.6360 -17.5936 -17.2819 -16.7579 -16.7086 -16.6620 -16.0955 -15.3515 -15.1598 -13.9720 -13.7828 -13.2396 -13.0430 -12.9336 -12.8818 -12.6361 -12.5192 -12.2451 -12.0280 -11.6151 -11.3786 -11.1335 -11.0653 -10.9013 -10.5083 3.0607 3.2825 3.8183 4.2207 4.7929 5.5644 5.7607 5.8269 5.9897 7.4923 7.7631 7.8368 8.5161 9.3036 9.7129 9.9867 10.3092 12.2580 12.7521 13.3711 14.8904 20.5336 21.6121 22.4217 22.6544 22.7049 23.2885 23.7405 23.8635 24.1801 24.5424 25.1499 25.8291 25.9998 26.1450 26.3174 26.6813 27.3175 27.6639 28.2728 28.6594 29.6568 29.9982 30.3515 30.5374 31.1897 31.3695 31.6821 31.7632 32.1678 32.3558 32.6522 32.7871 33.2771 33.5144 33.8019 34.2398 34.5167 34.8461 35.4186 35.8918 36.3740 37.1327 37.6114 38.0369 38.8635 39.6661 40.6623 42.5262 44.8929 45.6477 45.9249 46.3044 46.3256 46.3462 46.7163 47.1812 47.3873 47.4390 47.5849 47.6435 47.6738 48.0196 48.3095 48.7218 48.8557 48.9995 49.1875 49.2708 49.3942 50.0670 50.5599 51.3370 51.8373 52.2860 52.4972 53.7272 56.4840 62.3339 64.6275 64.7174 64.7834 65.1012 66.0712 67.4143 68.3597 70.4338 71.8873 72.0195 72.0626 72.7061 73.5642 76.6293 77.8009 78.5075 80.1802 82.6744 87.1974 88.7030 88.9195 270.6758 687.6072 688.0390 691.2942 693.9709 697.1969 697.4563 889.7746 890.4099 898.5862 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 0.717905 -0.426589 -0.399289 -0.402181 -0.770545 0.526068 0.545270 0.492974 0.488070 0.492160 -0.856839 0.517890 -0.886672 0.520219 0.522491 0.519839 -0.857927 0.490499 -0.854183 0.488069 -0.853174 0.491865 0.494081 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 4.2821 9.4266 9.3993 9.4022 8.7705 0.4739 0.4547 0.5070 0.5119 0.5078 8.8568 0.4821 8.8867 0.4798 0.4775 0.4802 8.8579 0.5095 8.8542 0.5119 8.8532 0.5081 0.5059 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 0.7179 -0.4266 -0.3993 -0.4022 -0.7705 0.5261 0.5453 0.4930 0.4881 0.4922 -0.8568 0.5179 -0.8867 0.5202 0.5225 0.5198 -0.8579 0.4905 -0.8542 0.4881 -0.8532 0.4919 0.4941 3.6320 0.9809 0.9985 1.0020 1.8772 0.7464 0.7173 0.7424 0.7556 0.7430 1.7515 0.7216 1.7121 0.7526 0.7487 0.7551 1.7283 0.7451 1.7339 0.7534 1.7355 0.7434 0.7386 3.6320 0.9809 0.9985 1.0020 1.8772 0.7464 0.7173 0.7424 0.7556 0.7430 1.7515 0.7216 1.7121 0.7526 0.7487 0.7551 1.7283 0.7451 1.7339 0.7534 1.7355 0.7434 0.7386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8033 0.9473 0.9444 0.8729 0.1380 0.2383 0.7269 0.6029 0.4719 0.7428 0.7317 0.7432 0.7196 0.5137 0.5252 0.5209 0.2282 0.2338 0.2329 0.7452 0.7376 0.7435 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 -0.007364471 -782.100106924620 -2.75161 1.89931 -0.85230 3.90604 -3.90472 0.00133 0.21828 -0.37898 -0.16070 0.86732 2.20454 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:.3225,-.6752,-.1242;-.9779,-.7123,-.7261;.8639,.5878,-.333;.1656,-.919,1.2413;1.1776,-1.6676,-.7618;-2.0408,.4731,-.2581;2.5433,-1.4768,-.9982;4.6297,1.2805,-.2616;-.9856,.873,2.5338;-5.5853,.9906,.0734;3.5793,-1.3345,-1.1879;3.7588,-1.6155,-2.0981;-2.6309,1.1544,.1465;-2.3044,1.2854,1.1212;3.798,-.3179,-1.1233;-3.5977,.7765,.1495;-1.766,1.4407,2.4975;-2.392,1.0332,3.1089;4.0822,1.1143,-1.0385;3.2435,1.5535,-.8505;-4.971,.2495,.1396;-5.0951,-.2481,-.678;1.0215,-2.5668,-.4498; 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 647.6107402762 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 2.013e-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 0.009 sec Total time needed 0.015 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:.3225,-.6752,-.1242;-.9779,-.7123,-.7261;.8639,.5878,-.333;.1656,-.919,1.2413;1.1776,-1.6676,-.7618;-2.0408,.4731,-.2581;2.5433,-1.4768,-.9982;4.6297,1.2805,-.2616;-.9856,.873,2.5338;-5.5853,.9906,.0734;3.5793,-1.3345,-1.1879;3.7588,-1.6155,-2.0981;-2.6309,1.1544,.1465;-2.3044,1.2854,1.1212;3.798,-.3179,-1.1233;-3.5977,.7765,.1495;-1.766,1.4407,2.4975;-2.392,1.0332,3.1089;4.0822,1.1143,-1.0385;3.2435,1.5535,-.8505;-4.971,.2495,.1396;-5.0951,-.2481,-.678;1.0215,-2.5668,-.4498; 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 1632 GEPOL Volume 1053.3766 GEPOL Surface-area 797.1250 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16228257 647.61074028 -1429.77302285 -2361.56466349 931.79164064 -0.14402894 -1559.40159306 777.23931049 2.00633392 45.999964944717 45.999964944717 91.999929889434 -49.264151517444 -4.187170256650 -53.451321774094 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 -681.9553 -681.6206 -681.6157 -532.0978 -531.9907 -531.2374 -531.2136 -531.1893 -530.6146 -192.1675 -35.7148 -34.4597 -34.3420 -32.4834 -32.4317 -31.1731 -31.1262 -30.9719 -30.3645 -17.9794 -17.6831 -17.6403 -17.5911 -17.2797 -16.7491 -16.7033 -16.6652 -16.0951 -15.3525 -15.1611 -13.9746 -13.7858 -13.2412 -13.0478 -12.9352 -12.8844 -12.6414 -12.5214 -12.2463 -12.0293 -11.6164 -11.3758 -11.1352 -11.0652 -10.9022 -10.5065 3.0611 3.2835 3.8197 4.2218 4.7954 5.5629 5.7606 5.8272 5.9899 7.4965 7.7648 7.8369 8.5179 9.3060 9.7103 9.9862 10.3093 12.2626 12.7467 13.3674 14.8889 20.5297 21.6072 22.4067 22.6520 22.6912 23.2848 23.7292 23.8609 24.1783 24.5385 25.1525 25.8330 26.0141 26.1581 26.3222 26.6863 27.3283 27.6678 28.2770 28.6587 29.6597 29.9972 30.3474 30.5363 31.1945 31.3742 31.6877 31.7695 32.1644 32.3574 32.6486 32.7892 33.2803 33.5119 33.8078 34.2375 34.5260 34.8483 35.4079 35.8890 36.3738 37.1282 37.6231 38.0407 38.8741 39.6931 40.6787 42.5289 44.8925 45.6501 45.9231 46.3043 46.3268 46.3454 46.7175 47.1724 47.3812 47.4347 47.5833 47.6475 47.6769 48.0177 48.3105 48.7148 48.8459 48.9976 49.1717 49.2606 49.3824 50.0644 50.5597 51.3375 51.8333 52.2909 52.5029 53.7189 56.4723 62.3214 64.6384 64.7125 64.7939 65.1176 66.0731 67.3984 68.3646 70.4259 71.8858 72.0180 72.0630 72.7104 73.5611 76.6388 77.7944 78.4868 80.1635 82.6719 87.1975 88.6968 88.9210 270.6704 687.6061 688.0408 691.2910 693.9838 697.1923 697.4558 889.7821 890.4035 898.5854 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 0.718119 -0.426304 -0.399293 -0.402345 -0.770635 0.526050 0.545285 0.492963 0.488050 0.492261 -0.856934 0.517822 -0.886635 0.520139 0.522470 0.519911 -0.857962 0.490451 -0.854050 0.488012 -0.853148 0.491748 0.494027 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 4.2819 9.4263 9.3993 9.4023 8.7706 0.4740 0.4547 0.5070 0.5119 0.5077 8.8569 0.4822 8.8866 0.4799 0.4775 0.4801 8.8580 0.5095 8.8540 0.5120 8.8531 0.5083 0.5060 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 0.7181 -0.4263 -0.3993 -0.4023 -0.7706 0.5260 0.5453 0.4930 0.4881 0.4923 -0.8569 0.5178 -0.8866 0.5201 0.5225 0.5199 -0.8580 0.4905 -0.8540 0.4880 -0.8531 0.4917 0.4940 3.6317 0.9813 0.9986 1.0018 1.8772 0.7464 0.7173 0.7424 0.7557 0.7429 1.7513 0.7216 1.7124 0.7527 0.7487 0.7549 1.7282 0.7451 1.7342 0.7534 1.7355 0.7435 0.7387 3.6317 0.9813 0.9986 1.0018 1.8772 0.7464 0.7173 0.7424 0.7557 0.7429 1.7513 0.7216 1.7124 0.7527 0.7487 0.7549 1.7282 0.7451 1.7342 0.7534 1.7355 0.7435 0.7387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8037 0.9472 0.9440 0.8726 0.1379 0.2384 0.7270 0.6029 0.4718 0.7429 0.7316 0.7432 0.7196 0.5136 0.5254 0.5208 0.2282 0.2339 0.2328 0.7452 0.7377 0.7437 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 -0.007364176 -782.100094806962 -2.77211 1.90575 -0.86636 3.88831 -3.89355 -0.00524 0.21817 -0.37888 -0.16071 0.88116 2.23973 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:.3243,-.6712,-.1253;-.9767,-.7093,-.7233;.867,.5908,-.3372;.1699,-.9138,1.2413;1.1787,-1.6648,-.7634;-2.0478,.4686,-.2594;2.5431,-1.4737,-1.002;4.6349,1.2776,-.2576;-.9864,.8732,2.5277;-5.5943,.9837,.0806;3.5809,-1.3355,-1.1867;3.7638,-1.6169,-2.0954;-2.6334,1.1558,.1428;-2.3092,1.281,1.119;3.8019,-.3192,-1.122;-3.6051,.7883,.1443;-1.7666,1.4409,2.4931;-2.3884,1.0336,3.1077;4.09,1.1111,-1.0363;3.2504,1.5479,-.845;-4.973,.2471,.1455;-5.1026,-.2514,-.6695;1.0179,-2.5651,-.4563; 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 647.5396172081 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 2.012e-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:.3243,-.6712,-.1253;-.9767,-.7093,-.7233;.867,.5908,-.3372;.1699,-.9138,1.2413;1.1787,-1.6648,-.7634;-2.0478,.4686,-.2594;2.5431,-1.4737,-1.002;4.6349,1.2776,-.2576;-.9864,.8732,2.5277;-5.5943,.9837,.0806;3.5809,-1.3355,-1.1867;3.7638,-1.6169,-2.0954;-2.6334,1.1558,.1428;-2.3092,1.281,1.119;3.8019,-.3192,-1.122;-3.6051,.7883,.1443;-1.7666,1.4409,2.4931;-2.3884,1.0336,3.1077;4.09,1.1111,-1.0363;3.2504,1.5479,-.845;-4.973,.2471,.1455;-5.1026,-.2514,-.6695;1.0179,-2.5651,-.4563; 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 1633 GEPOL Volume 1053.1660 GEPOL Surface-area 796.8905 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16229906 647.53961721 -1429.70191627 -2361.42506596 931.72314969 -0.14411017 -1559.40266841 777.24036935 2.00633257 45.999965333882 45.999965333882 91.999930667764 -49.264183984628 -4.187184784798 -53.451368769426 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 -681.9598 -681.6225 -681.6156 -532.0863 -531.9978 -531.2467 -531.2129 -531.1812 -530.6195 -192.1707 -35.7178 -34.4659 -34.3402 -32.4818 -32.4303 -31.1776 -31.1318 -30.9763 -30.3618 -17.9826 -17.6793 -17.6406 -17.5876 -17.2790 -16.7359 -16.6881 -16.6619 -16.0960 -15.3545 -15.1623 -13.9802 -13.7940 -13.2454 -13.0548 -12.9357 -12.8878 -12.6433 -12.5227 -12.2487 -12.0313 -11.6182 -11.3784 -11.1351 -11.0671 -10.9058 -10.5055 3.0631 3.2852 3.8223 4.2230 4.7992 5.5638 5.7578 5.8275 5.9904 7.5012 7.7706 7.8392 8.5208 9.3096 9.6977 9.9700 10.3148 12.2599 12.7351 13.3698 14.8772 20.5136 21.5848 22.4143 22.6444 22.6890 23.2755 23.7289 23.8646 24.1802 24.5452 25.1474 25.8329 26.0345 26.1777 26.3282 26.6994 27.3563 27.6903 28.2761 28.6703 29.6520 29.9936 30.3224 30.5144 31.1971 31.3827 31.6895 31.7793 32.1495 32.3598 32.6495 32.7907 33.2822 33.5022 33.8018 34.2310 34.5170 34.8530 35.4020 35.8868 36.3721 37.1255 37.6341 38.0371 38.8815 39.7191 40.7233 42.5204 44.8969 45.6479 45.9229 46.3123 46.3281 46.3445 46.7136 47.1587 47.3592 47.4268 47.5720 47.6517 47.6826 48.0204 48.3146 48.7307 48.8336 48.9932 49.1675 49.2476 49.3623 50.0681 50.5462 51.3383 51.8380 52.2891 52.5112 53.6989 56.4518 62.3009 64.6614 64.7024 64.8214 65.1462 66.0752 67.3669 68.4039 70.4076 71.8716 72.0059 72.0722 72.7158 73.5376 76.6613 77.7927 78.4581 80.1805 82.6594 87.1900 88.6860 88.9305 270.6694 687.6095 688.0469 691.3015 693.9859 697.2028 697.4567 889.7980 890.3907 898.5776 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 0.718683 -0.425324 -0.399291 -0.402864 -0.771169 0.525866 0.545337 0.492916 0.487931 0.492214 -0.857004 0.517574 -0.886457 0.520025 0.522327 0.519993 -0.857910 0.490319 -0.853806 0.487976 -0.852890 0.491545 0.494010 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 4.2813 9.4253 9.3993 9.4029 8.7712 0.4741 0.4547 0.5071 0.5121 0.5078 8.8570 0.4824 8.8865 0.4800 0.4777 0.4800 8.8579 0.5097 8.8538 0.5120 8.8529 0.5085 0.5060 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 0.7187 -0.4253 -0.3993 -0.4029 -0.7712 0.5259 0.5453 0.4929 0.4879 0.4922 -0.8570 0.5176 -0.8865 0.5200 0.5223 0.5200 -0.8579 0.4903 -0.8538 0.4880 -0.8529 0.4915 0.4940 3.6309 0.9825 0.9986 1.0011 1.8764 0.7464 0.7171 0.7424 0.7559 0.7429 1.7512 0.7219 1.7126 0.7526 0.7487 0.7549 1.7282 0.7452 1.7347 0.7534 1.7361 0.7436 0.7387 3.6309 0.9825 0.9986 1.0011 1.8764 0.7464 0.7171 0.7424 0.7559 0.7429 1.7512 0.7219 1.7126 0.7526 0.7487 0.7549 1.7282 0.7452 1.7347 0.7534 1.7361 0.7436 0.7387 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8053 0.9471 0.9430 0.8717 0.1376 0.2385 0.7270 0.6033 0.4716 0.7430 0.7315 0.7433 0.7199 0.5134 0.5256 0.5207 0.2280 0.2343 0.2329 0.7454 0.7377 0.7439 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 -0.007363004 -782.100118718551 -2.80857 1.91026 -0.89831 3.85320 -3.87095 -0.01776 0.22521 -0.38526 -0.16006 0.91263 2.31973 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:.3247,-.6699,-.126;-.9763,-.7083,-.7236;.8671,.5921,-.3386;.1711,-.9117,1.2408;1.179,-1.6636,-.7642;-2.0478,.4701,-.2601;2.5433,-1.4736,-1.0022;4.6372,1.2762,-.2569;-.9864,.873,2.5262;-5.5948,.9848,.0822;3.5814,-1.3364,-1.1862;3.7647,-1.6175,-2.0952;-2.6362,1.1549,.1417;-2.3096,1.2852,1.1164;3.8036,-.3203,-1.1208;-3.6055,.7817,.1474;-1.7669,1.4405,2.4916;-2.3892,1.0325,3.1056;4.0913,1.1099,-1.0351;3.2524,1.5478,-.8434;-4.9758,.2468,.1483;-5.1055,-.2519,-.6671;1.0172,-2.5639,-.4581; 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 647.5046019001 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 2.011e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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:.3247,-.6699,-.126;-.9763,-.7083,-.7236;.8671,.5921,-.3386;.1711,-.9117,1.2408;1.179,-1.6636,-.7642;-2.0478,.4701,-.2601;2.5433,-1.4736,-1.0022;4.6372,1.2762,-.2569;-.9864,.873,2.5262;-5.5948,.9848,.0822;3.5814,-1.3364,-1.1862;3.7647,-1.6175,-2.0952;-2.6362,1.1549,.1417;-2.3096,1.2852,1.1164;3.8036,-.3203,-1.1208;-3.6055,.7817,.1474;-1.7669,1.4405,2.4916;-2.3892,1.0325,3.1056;4.0913,1.1099,-1.0351;3.2524,1.5478,-.8434;-4.9758,.2468,.1483;-5.1055,-.2519,-.6671;1.0172,-2.5639,-.4581; 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 1632 GEPOL Volume 1053.1806 GEPOL Surface-area 796.9261 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16230033 647.50460190 -1429.66690223 -2361.35577769 931.68887546 -0.14406079 -1559.40169226 777.23939192 2.00633384 45.999963406950 45.999963406950 91.999926813899 -49.264054146772 -4.187172644415 -53.451226791186 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 -681.9590 -681.6221 -681.6167 -532.0829 -532.0024 -531.2480 -531.2151 -531.1763 -530.6208 -192.1717 -35.7186 -34.4665 -34.3403 -32.4778 -32.4324 -31.1741 -31.1319 -30.9725 -30.3632 -17.9835 -17.6805 -17.6365 -17.5874 -17.2799 -16.7361 -16.6877 -16.6565 -16.0969 -15.3552 -15.1628 -13.9804 -13.7939 -13.2454 -13.0541 -12.9360 -12.8880 -12.6427 -12.5256 -12.2493 -12.0311 -11.6183 -11.3783 -11.1341 -11.0673 -10.9015 -10.5062 3.0623 3.2845 3.8224 4.2226 4.7987 5.5622 5.7572 5.8269 5.9881 7.5004 7.7718 7.8402 8.5186 9.3088 9.6966 9.9734 10.3168 12.2618 12.7359 13.3678 14.8786 20.5149 21.5840 22.4136 22.6439 22.6885 23.2769 23.7216 23.8611 24.1788 24.5394 25.1488 25.8323 26.0336 26.1768 26.3278 26.6946 27.3538 27.6888 28.2793 28.6717 29.6518 29.9941 30.3264 30.5208 31.1911 31.3812 31.6892 31.7763 32.1550 32.3575 32.6479 32.7913 33.2826 33.4982 33.8035 34.2299 34.5195 34.8570 35.4026 35.8884 36.3722 37.1252 37.6332 38.0403 38.8795 39.7261 40.7326 42.5265 44.8958 45.6486 45.9280 46.3127 46.3316 46.3462 46.7151 47.1596 47.3641 47.4315 47.5744 47.6512 47.6830 48.0220 48.3107 48.7219 48.8345 48.9927 49.1617 49.2455 49.3591 50.0690 50.5499 51.3403 51.8361 52.2885 52.5079 53.7020 56.4518 62.3009 64.6533 64.7022 64.8164 65.1417 66.0778 67.3603 68.3967 70.4096 71.8719 72.0030 72.0627 72.7083 73.5383 76.6629 77.7876 78.4619 80.1928 82.6594 87.1934 88.6886 88.9296 270.6685 687.6087 688.0466 691.2974 693.9839 697.2018 697.4473 889.7993 890.3931 898.5778 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 0.718605 -0.425235 -0.399258 -0.402883 -0.771152 0.525881 0.545327 0.492925 0.487894 0.492145 -0.857082 0.517599 -0.886440 0.519978 0.522338 0.520003 -0.857923 0.490329 -0.853801 0.487978 -0.852903 0.491663 0.494011 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 4.2814 9.4252 9.3993 9.4029 8.7712 0.4741 0.4547 0.5071 0.5121 0.5079 8.8571 0.4824 8.8864 0.4800 0.4777 0.4800 8.8579 0.5097 8.8538 0.5120 8.8529 0.5083 0.5060 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 0.7186 -0.4252 -0.3993 -0.4029 -0.7712 0.5259 0.5453 0.4929 0.4879 0.4921 -0.8571 0.5176 -0.8864 0.5200 0.5223 0.5200 -0.8579 0.4903 -0.8538 0.4880 -0.8529 0.4917 0.4940 3.6310 0.9827 0.9986 1.0011 1.8764 0.7464 0.7171 0.7424 0.7560 0.7430 1.7511 0.7218 1.7127 0.7527 0.7487 0.7548 1.7282 0.7452 1.7347 0.7534 1.7360 0.7435 0.7387 3.6310 0.9827 0.9986 1.0011 1.8764 0.7464 0.7171 0.7424 0.7560 0.7430 1.7511 0.7218 1.7127 0.7527 0.7487 0.7548 1.7282 0.7452 1.7347 0.7534 1.7360 0.7435 0.7387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8054 0.9472 0.9429 0.8717 0.1375 0.2385 0.7270 0.6034 0.4715 0.7430 0.7315 0.7434 0.7198 0.5134 0.5257 0.5206 0.2280 0.2342 0.2329 0.7454 0.7377 0.7438 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 -0.007362864 -782.100117997309 -2.80826 1.91596 -0.89230 3.84146 -3.86134 -0.01988 0.23118 -0.39076 -0.15958 0.90668 2.30459 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:.327,-.6643,-.1298;-.9738,-.7027,-.7272;.8699,.5973,-.3421;.1744,-.9058,1.2373;1.1814,-1.6582,-.7678;-2.0514,.4723,-.2643;2.5484,-1.4781,-.9942;4.6393,1.2707,-.2472;-.9859,.8742,2.5175;-5.6014,.9823,.0931;3.5855,-1.339,-1.1848;3.7641,-1.6189,-2.0958;-2.6426,1.1538,.1388;-2.3146,1.2839,1.1131;3.8094,-.323,-1.1183;-3.6097,.7756,.1469;-1.767,1.4416,2.4861;-2.3872,1.0343,3.1042;4.0984,1.1068,-1.0298;3.2588,1.5456,-.8438;-4.9813,.246,.1564;-5.1155,-.2563,-.6577;1.0131,-2.5593,-.4681; 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 647.3775334315 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 2.013e-02 Time for diagonalization 0.009 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 0.022 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:.327,-.6643,-.1298;-.9738,-.7027,-.7272;.8699,.5973,-.3421;.1744,-.9058,1.2373;1.1814,-1.6582,-.7678;-2.0514,.4723,-.2643;2.5484,-1.4781,-.9942;4.6393,1.2707,-.2472;-.9859,.8742,2.5175;-5.6014,.9823,.0931;3.5855,-1.339,-1.1848;3.7641,-1.6189,-2.0958;-2.6426,1.1538,.1388;-2.3146,1.2839,1.1131;3.8094,-.323,-1.1183;-3.6097,.7756,.1469;-1.767,1.4416,2.4861;-2.3872,1.0343,3.1042;4.0984,1.1068,-1.0298;3.2588,1.5456,-.8438;-4.9813,.246,.1564;-5.1155,-.2563,-.6577;1.0131,-2.5593,-.4681; 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 1633 GEPOL Volume 1053.1746 GEPOL Surface-area 797.0367 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16233742 647.37753343 -1429.53987085 -2361.10321569 931.56334485 -0.14403485 -1559.39647593 777.23413852 2.00634069 45.999961997181 45.999961997181 91.999923994361 -49.263391652774 -4.187121899724 -53.450513552498 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 -681.9607 -681.6213 -681.6147 -532.0820 -532.0014 -531.2473 -531.2130 -531.1790 -530.6206 -192.1702 -35.7188 -34.4680 -34.3386 -32.4688 -32.4346 -31.1676 -31.1298 -30.9662 -30.3644 -17.9852 -17.6825 -17.6280 -17.5843 -17.2789 -16.7372 -16.6875 -16.6510 -16.0975 -15.3562 -15.1632 -13.9793 -13.7914 -13.2423 -13.0495 -12.9346 -12.8875 -12.6407 -12.5242 -12.2501 -12.0297 -11.6175 -11.3736 -11.1332 -11.0668 -10.9004 -10.5083 3.0600 3.2819 3.8196 4.2209 4.7964 5.5580 5.7566 5.8241 5.9831 7.5022 7.7750 7.8417 8.5202 9.3073 9.6953 9.9761 10.3120 12.2705 12.7417 13.3588 14.8823 20.5150 21.5955 22.3868 22.6504 22.6795 23.2743 23.7263 23.8510 24.1831 24.5356 25.1516 25.8337 26.0201 26.1737 26.3278 26.6878 27.3441 27.6743 28.2902 28.6770 29.6536 29.9956 30.3407 30.5249 31.1895 31.3762 31.6857 31.7705 32.1554 32.3548 32.6468 32.7871 33.2834 33.4881 33.8092 34.2316 34.5371 34.8560 35.3786 35.8764 36.3726 37.1279 37.6380 38.0555 38.8873 39.7608 40.7542 42.5287 44.9012 45.6549 45.9385 46.3105 46.3384 46.3539 46.7215 47.1606 47.3726 47.4370 47.5773 47.6507 47.6855 48.0226 48.3266 48.7282 48.8353 48.9895 49.1443 49.2326 49.3511 50.0667 50.5398 51.3432 51.8262 52.2938 52.5129 53.7044 56.4481 62.3024 64.6454 64.6959 64.8272 65.1543 66.1030 67.3325 68.3501 70.3937 71.8647 71.9920 72.0366 72.6970 73.5515 76.6512 77.7602 78.4805 80.1993 82.6675 87.1994 88.7004 88.9235 270.6751 687.6036 688.0390 691.3024 693.9856 697.1876 697.4460 889.8008 890.4007 898.5807 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 0.718338 -0.425013 -0.399017 -0.403004 -0.771019 0.525787 0.545212 0.492978 0.487849 0.492029 -0.857290 0.517653 -0.886171 0.519903 0.522363 0.520052 -0.858085 0.490379 -0.853768 0.487953 -0.852941 0.491841 0.493971 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 4.2817 9.4250 9.3990 9.4030 8.7710 0.4742 0.4548 0.5070 0.5122 0.5080 8.8573 0.4823 8.8862 0.4801 0.4776 0.4799 8.8581 0.5096 8.8538 0.5120 8.8529 0.5082 0.5060 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 0.7183 -0.4250 -0.3990 -0.4030 -0.7710 0.5258 0.5452 0.4930 0.4878 0.4920 -0.8573 0.5177 -0.8862 0.5199 0.5224 0.5201 -0.8581 0.4904 -0.8538 0.4880 -0.8529 0.4918 0.4940 3.6314 0.9830 0.9989 1.0009 1.8767 0.7466 0.7173 0.7424 0.7561 0.7431 1.7507 0.7218 1.7131 0.7528 0.7486 0.7547 1.7279 0.7452 1.7347 0.7534 1.7358 0.7434 0.7387 3.6314 0.9830 0.9989 1.0009 1.8767 0.7466 0.7173 0.7424 0.7561 0.7431 1.7507 0.7218 1.7131 0.7528 0.7486 0.7547 1.7279 0.7452 1.7347 0.7534 1.7358 0.7434 0.7387 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8060 0.9476 0.9424 0.8714 0.1372 0.2390 0.7271 0.6038 0.4712 0.7429 0.7312 0.7434 0.7198 0.5132 0.5259 0.5206 0.2279 0.2343 0.2328 0.7454 0.7377 0.7437 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 -0.007361459 -782.100158663214 -2.83957 1.92471 -0.91486 3.78564 -3.82952 -0.04388 0.26348 -0.41376 -0.15028 0.92815 2.35918 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:.3284,-.6601,-.1326;-.9732,-.6997,-.7276;.8713,.6011,-.3471;.1784,-.9001,1.2352;1.182,-1.6545,-.7708;-2.0552,.4733,-.2668;2.5486,-1.4757,-.9976;4.6426,1.2664,-.24;-.9864,.8747,2.5099;-5.6057,.9805,.1011;3.5875,-1.341,-1.1825;3.769,-1.6212,-2.0928;-2.6481,1.1532,.1364;-2.3178,1.2863,1.1095;3.8146,-.3257,-1.1152;-3.614,.7716,.1485;-1.7675,1.4423,2.4819;-2.3857,1.0345,3.1015;4.1052,1.1035,-1.0253;3.2647,1.542,-.8422;-4.986,.2436,.1634;-5.1238,-.26,-.6491;1.01,-2.5563,-.4751; 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 647.2759230864 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 2.011e-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:.3284,-.6601,-.1326;-.9732,-.6997,-.7276;.8713,.6011,-.3471;.1784,-.9001,1.2352;1.182,-1.6545,-.7708;-2.0552,.4733,-.2668;2.5486,-1.4757,-.9976;4.6426,1.2664,-.24;-.9864,.8747,2.5099;-5.6057,.9805,.1011;3.5875,-1.341,-1.1825;3.769,-1.6212,-2.0928;-2.6481,1.1532,.1364;-2.3178,1.2863,1.1095;3.8146,-.3257,-1.1152;-3.614,.7716,.1485;-1.7675,1.4423,2.4819;-2.3857,1.0345,3.1015;4.1052,1.1035,-1.0253;3.2647,1.542,-.8422;-4.986,.2436,.1634;-5.1238,-.26,-.6491;1.01,-2.5563,-.4751; 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 1632 GEPOL Volume 1053.0882 GEPOL Surface-area 797.0079 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16234196 647.27592309 -1429.43826504 -2360.89829746 931.46003242 -0.14404351 -1559.39725377 777.23491181 2.00633969 45.999960052724 45.999960052724 91.999920105449 -49.263404385440 -4.187118425877 -53.450522811317 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 -681.9625 -681.6220 -681.6146 -532.0795 -532.0006 -531.2485 -531.2159 -531.1841 -530.6205 -192.1702 -35.7192 -34.4698 -34.3380 -32.4684 -32.4339 -31.1697 -31.1302 -30.9681 -30.3633 -17.9852 -17.6819 -17.6269 -17.5818 -17.2790 -16.7369 -16.6888 -16.6535 -16.0975 -15.3570 -15.1634 -13.9789 -13.7915 -13.2430 -13.0508 -12.9355 -12.8877 -12.6408 -12.5253 -12.2510 -12.0305 -11.6180 -11.3754 -11.1342 -11.0666 -10.9014 -10.5063 3.0589 3.2809 3.8199 4.2212 4.7963 5.5555 5.7557 5.8238 5.9822 7.5056 7.7812 7.8430 8.5202 9.3050 9.6907 9.9742 10.3181 12.2711 12.7416 13.3601 14.8826 20.5135 21.5871 22.3929 22.6492 22.6802 23.2738 23.7224 23.8514 24.1834 24.5332 25.1528 25.8328 26.0204 26.1733 26.3246 26.6831 27.3479 27.6801 28.2915 28.6768 29.6502 29.9880 30.3331 30.5222 31.1830 31.3808 31.6867 31.7747 32.1534 32.3542 32.6456 32.7880 33.2837 33.4781 33.8096 34.2279 34.5330 34.8658 35.3800 35.8801 36.3724 37.1267 37.6475 38.0569 38.8839 39.7863 40.7906 42.5309 44.9061 45.6544 45.9454 46.3136 46.3375 46.3585 46.7219 47.1588 47.3728 47.4367 47.5763 47.6502 47.6849 48.0224 48.3245 48.7239 48.8276 48.9828 49.1342 49.2224 49.3438 50.0663 50.5419 51.3450 51.8278 52.2914 52.5128 53.6991 56.4412 62.2980 64.6455 64.6908 64.8336 65.1655 66.1124 67.3051 68.3638 70.3920 71.8620 71.9893 72.0326 72.6899 73.5414 76.6475 77.7426 78.4774 80.2152 82.6645 87.2027 88.7034 88.9205 270.6748 687.6004 688.0425 691.2986 693.9825 697.1906 697.4396 889.8018 890.4010 898.5805 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 0.718385 -0.424853 -0.398966 -0.403054 -0.771093 0.525732 0.545292 0.493002 0.487838 0.492086 -0.857367 0.517581 -0.886084 0.519870 0.522292 0.520137 -0.858223 0.490388 -0.853748 0.487946 -0.852973 0.491827 0.493983 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 4.2816 9.4249 9.3990 9.4031 8.7711 0.4743 0.4547 0.5070 0.5122 0.5079 8.8574 0.4824 8.8861 0.4801 0.4777 0.4799 8.8582 0.5096 8.8537 0.5121 8.8530 0.5082 0.5060 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 0.7184 -0.4249 -0.3990 -0.4031 -0.7711 0.5257 0.5453 0.4930 0.4878 0.4921 -0.8574 0.5176 -0.8861 0.5199 0.5223 0.5201 -0.8582 0.4904 -0.8537 0.4879 -0.8530 0.4918 0.4940 3.6313 0.9832 0.9990 1.0008 1.8765 0.7466 0.7171 0.7424 0.7562 0.7431 1.7506 0.7219 1.7133 0.7528 0.7487 0.7546 1.7277 0.7452 1.7348 0.7534 1.7357 0.7434 0.7387 3.6313 0.9832 0.9990 1.0008 1.8765 0.7466 0.7171 0.7424 0.7562 0.7431 1.7506 0.7219 1.7133 0.7528 0.7487 0.7546 1.7277 0.7452 1.7348 0.7534 1.7357 0.7434 0.7387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8065 0.9477 0.9421 0.8712 0.1370 0.2390 0.7270 0.6041 0.4710 0.7429 0.7311 0.7434 0.7198 0.5132 0.5260 0.5204 0.2279 0.2343 0.2328 0.7454 0.7376 0.7437 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 -0.007360738 -782.100166003182 -2.85729 1.93258 -0.92471 3.74828 -3.80355 -0.05526 0.28362 -0.43236 -0.14874 0.93823 2.38478 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:.3284,-.6601,-.1326;-.9732,-.6997,-.7276;.8713,.6011,-.3471;.1784,-.9001,1.2352;1.182,-1.6545,-.7708;-2.0552,.4733,-.2668;2.5486,-1.4757,-.9976;4.6426,1.2664,-.24;-.9864,.8747,2.5099;-5.6057,.9805,.1011;3.5875,-1.341,-1.1825;3.769,-1.6212,-2.0928;-2.6481,1.1532,.1364;-2.3178,1.2863,1.1095;3.8146,-.3257,-1.1152;-3.614,.7716,.1485;-1.7675,1.4423,2.4819;-2.3857,1.0345,3.1015;4.1052,1.1035,-1.0253;3.2647,1.542,-.8422;-4.986,.2436,.1634;-5.1238,-.26,-.6491;1.01,-2.5563,-.4751; 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 647.2759230864 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 2.011e-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:.3284,-.6601,-.1326;-.9732,-.6997,-.7276;.8713,.6011,-.3471;.1784,-.9001,1.2352;1.182,-1.6545,-.7708;-2.0552,.4733,-.2668;2.5486,-1.4757,-.9976;4.6426,1.2664,-.24;-.9864,.8747,2.5099;-5.6057,.9805,.1011;3.5875,-1.341,-1.1825;3.769,-1.6212,-2.0928;-2.6481,1.1532,.1364;-2.3178,1.2863,1.1095;3.8146,-.3257,-1.1152;-3.614,.7716,.1485;-1.7675,1.4423,2.4819;-2.3857,1.0345,3.1015;4.1052,1.1035,-1.0253;3.2647,1.542,-.8422;-4.986,.2436,.1634;-5.1238,-.26,-.6491;1.01,-2.5563,-.4751; 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 1632 GEPOL Volume 1053.0882 GEPOL Surface-area 797.0079 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16234331 647.27592309 -1429.43826639 -2360.89784165 931.45957526 -0.14404727 -1559.39694952 777.23460622 2.00634009 45.999960061836 45.999960061836 91.999920123671 -49.263425949127 -4.187118036167 -53.450543985295 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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