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:.0879,-.9196,-.0989;.5403,-2.1759,.2947;.2995,-.0001,.9277;.878,-.5169,-1.2382;-1.3182,-.9163,-.4436;-2.1147,.3582,-.5265;3.5536,-1.8976,-1.2588;4.3269,.5797,1.1412;-1.6958,2.786,1.858;-5.5686,1.384,.116;3.4018,-.9451,-1.1441;2.4189,-.7935,-1.242;-2.6446,1.239,-.5293;-2.1348,1.8856,.0756;3.6675,-.6778,-.1247;-3.563,1.0606,-.1115;-1.2702,2.7661,.9925;-.4814,2.2261,1.1266;3.9795,-.3224,1.1474;3.1547,-.271,1.6515;-4.9241,.7862,.5133;-5.2087,-.0934,.2378;-1.5266,-1.4885,-1.191; 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 651.0184368390 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 2.031e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 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:.0879,-.9196,-.0989;.5403,-2.1759,.2947;.2995,-.0001,.9277;.878,-.5169,-1.2382;-1.3182,-.9163,-.4436;-2.1147,.3582,-.5265;3.5536,-1.8976,-1.2588;4.3269,.5797,1.1412;-1.6958,2.786,1.858;-5.5686,1.384,.116;3.4018,-.9451,-1.1441;2.4189,-.7935,-1.242;-2.6446,1.239,-.5293;-2.1348,1.8856,.0756;3.6675,-.6778,-.1247;-3.563,1.0606,-.1115;-1.2702,2.7661,.9925;-.4814,2.2261,1.1266;3.9795,-.3224,1.1474;3.1547,-.271,1.6515;-4.9241,.7862,.5133;-5.2087,-.0934,.2378;-1.5266,-1.4885,-1.191; 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 1620 GEPOL Volume 1056.7564 GEPOL Surface-area 806.0733 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16102283 651.01843684 -1433.17945967 -2367.95561686 934.77615720 -0.15106631 -1559.39296564 777.23194281 2.00634184 46.000034936004 46.000034936004 92.000069872009 -49.262597478603 -4.186857281860 -53.449454760463 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0774 -681.6534 -681.4923 -532.5055 -531.6954 -531.6371 -531.0587 -531.0374 -530.4060 -192.1090 -35.7306 -34.5356 -34.2737 -32.8460 -32.1852 -31.4871 -31.0141 -30.8496 -30.1529 -18.1763 -17.9200 -17.4873 -17.4251 -17.2082 -17.0526 -16.5598 -16.5338 -16.0834 -15.3129 -15.1335 -14.0966 -13.7682 -13.2524 -13.0610 -12.9386 -12.8862 -12.7735 -12.4691 -12.2058 -12.0318 -11.6106 -11.4240 -11.2571 -10.9903 -10.7691 -10.3142 2.9151 3.3074 3.8914 4.2255 4.5321 5.4569 5.9906 6.0346 6.4874 6.7709 7.3427 8.1273 8.9011 9.2457 9.6741 9.7516 10.4231 12.1529 12.8341 13.5970 14.8709 20.7692 21.0952 21.5024 22.4325 22.9956 23.3520 23.5664 23.7332 24.3760 24.7786 25.4345 25.5703 25.6324 26.2005 26.3881 26.9237 27.3429 27.6962 28.0144 28.7694 29.7153 30.1720 30.6290 31.0227 31.2636 31.4890 31.5272 31.8460 31.9875 32.1297 32.3555 32.5843 32.8375 33.6053 33.8151 34.1939 34.5562 35.3016 35.5752 35.9128 36.3816 36.7455 37.6777 38.3922 39.5545 39.7591 40.9661 42.5386 44.7832 45.5628 45.8225 46.2178 46.5103 46.5631 46.8610 47.1604 47.1762 47.4056 47.4724 47.7685 47.8249 47.8459 48.0676 48.5709 48.8001 48.8413 48.8976 49.2340 49.3804 49.6913 50.4391 51.4661 52.1500 52.3484 52.6336 54.1999 56.4014 62.7227 64.4885 64.7194 64.9694 65.5557 65.8705 67.4589 67.8021 70.2863 71.7193 72.0528 72.2523 72.9504 73.7186 76.0125 77.7344 78.9560 79.5229 83.2240 86.7095 88.8073 88.8817 270.7116 687.6035 688.2145 690.9575 694.1168 696.1103 697.9078 889.7429 890.7921 898.4313 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 0.706481 -0.400588 -0.401426 -0.433675 -0.760891 0.530061 0.527818 0.503562 0.485760 0.487613 -0.834677 0.534294 -0.899838 0.510052 0.535768 0.511665 -0.861040 0.480360 -0.845142 0.504946 -0.856061 0.487365 0.487593 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 4.2935 9.4006 9.4014 9.4337 8.7609 0.4699 0.4722 0.4964 0.5142 0.5124 8.8347 0.4657 8.8998 0.4899 0.4642 0.4883 8.8610 0.5196 8.8451 0.4951 8.8561 0.5126 0.5124 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 0.7065 -0.4006 -0.4014 -0.4337 -0.7609 0.5301 0.5278 0.5036 0.4858 0.4876 -0.8347 0.5343 -0.8998 0.5101 0.5358 0.5117 -0.8610 0.4804 -0.8451 0.5049 -0.8561 0.4874 0.4876 3.6461 0.9979 0.9971 0.9738 1.8877 0.7418 0.7114 0.7327 0.7493 0.7471 1.7935 0.7379 1.6931 0.7663 0.7255 0.7655 1.7194 0.7657 1.7572 0.7337 1.7260 0.7474 0.7430 3.6461 0.9979 0.9971 0.9738 1.8877 0.7418 0.7114 0.7327 0.7493 0.7471 1.7935 0.7379 1.6931 0.7663 0.7255 0.7655 1.7194 0.7657 1.7572 0.7337 1.7260 0.7474 0.7430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9641 0.9265 0.7763 0.9122 0.1539 0.2051 0.7327 0.5300 0.7103 0.7326 0.7499 0.7477 0.5790 0.4544 0.5530 0.5479 0.2138 0.2724 0.2156 0.7345 0.7266 0.7479 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007468329 -782.098794502768 -5.75807 5.46769 -0.29037 8.68116 -7.60864 1.07252 1.29736 -1.17893 0.11843 1.11742 2.84026 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:.0877,-.9212,-.098;.5401,-2.1775,.2952;.3003,-.001,.9279;.8774,-.5191,-1.2379;-1.3183,-.9175,-.4422;-2.1137,.3573,-.5247;3.5575,-1.8946,-1.2622;4.3264,.58,1.1422;-1.6981,2.7894,1.8576;-5.5675,1.3867,.1131;3.4001,-.9436,-1.1452;2.4162,-.7974,-1.238;-2.6434,1.2382,-.5282;-2.1355,1.884,.0793;3.6709,-.6733,-.1282;-3.5634,1.0596,-.1143;-1.2709,2.7667,.993;-.4814,2.2288,1.1308;3.9799,-.3224,1.1449;3.1567,-.2745,1.6501;-4.9251,.7874,.5112;-5.2104,-.0916,.2353;-1.5277,-1.4909,-1.1882; 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 651.0317593627 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 2.029e-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 0.014 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:.0877,-.9212,-.098;.5401,-2.1775,.2952;.3003,-.001,.9279;.8774,-.5191,-1.2379;-1.3183,-.9175,-.4422;-2.1137,.3573,-.5247;3.5575,-1.8946,-1.2622;4.3264,.58,1.1422;-1.6981,2.7894,1.8576;-5.5675,1.3867,.1131;3.4001,-.9436,-1.1452;2.4162,-.7974,-1.238;-2.6434,1.2382,-.5282;-2.1355,1.884,.0793;3.6709,-.6733,-.1282;-3.5634,1.0596,-.1143;-1.2709,2.7667,.993;-.4814,2.2288,1.1308;3.9799,-.3224,1.1449;3.1567,-.2745,1.6501;-4.9251,.7874,.5112;-5.2104,-.0916,.2353;-1.5277,-1.4909,-1.1882; 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 1618 GEPOL Volume 1056.7477 GEPOL Surface-area 806.0015 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16107307 651.03175936 -1433.19283243 -2367.98979627 934.79696383 -0.15104214 -1559.39969013 777.23861706 2.00633326 46.000032971077 46.000032971077 92.000065942155 -49.263230379923 -4.186941878598 -53.450172258520 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0771 -681.6474 -681.4935 -532.5149 -531.6912 -531.6332 -531.0631 -531.0405 -530.4126 -192.1093 -35.7312 -34.5349 -34.2743 -32.8517 -32.1839 -31.4935 -31.0165 -30.8514 -30.1573 -18.1842 -17.9329 -17.4876 -17.4256 -17.2097 -17.0598 -16.5649 -16.5351 -16.0853 -15.3124 -15.1332 -14.1002 -13.7693 -13.2512 -13.0611 -12.9389 -12.8845 -12.7740 -12.4679 -12.2060 -12.0307 -11.6106 -11.4256 -11.2586 -10.9921 -10.7714 -10.3172 2.9186 3.3081 3.8912 4.2294 4.5318 5.4584 5.9902 6.0357 6.4954 6.7716 7.3402 8.1284 8.9087 9.2429 9.6791 9.7727 10.4273 12.1481 12.8379 13.6007 14.8741 20.7712 21.0895 21.4999 22.4368 22.9933 23.3525 23.5582 23.7372 24.3797 24.7759 25.4344 25.5712 25.6328 26.1991 26.3833 26.9241 27.3406 27.6908 28.0044 28.7663 29.7145 30.1757 30.6220 31.0138 31.2633 31.4897 31.5301 31.8461 32.0002 32.1254 32.3549 32.5798 32.8393 33.6104 33.8196 34.1930 34.5584 35.3009 35.5739 35.9155 36.3833 36.7452 37.6729 38.4060 39.5534 39.7334 40.9715 42.5599 44.7828 45.5637 45.8196 46.2161 46.5108 46.5626 46.8601 47.1507 47.1774 47.4046 47.4695 47.7681 47.8229 47.8479 48.0742 48.5697 48.8024 48.8448 48.8961 49.2396 49.3846 49.6941 50.4428 51.4698 52.1481 52.3561 52.6458 54.2052 56.3985 62.7253 64.5079 64.7210 64.9747 65.5535 65.8748 67.4683 67.8128 70.2963 71.7405 72.0579 72.2488 72.9630 73.7308 76.0613 77.7398 78.9658 79.5965 83.2252 86.7153 88.8124 88.8761 270.7084 687.6021 688.2353 690.9550 694.1131 696.1045 697.9167 889.7543 890.7933 898.4334 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 0.706423 -0.400544 -0.401474 -0.433730 -0.760780 0.530122 0.527784 0.503634 0.485771 0.487605 -0.835084 0.534503 -0.899900 0.510100 0.535788 0.511617 -0.860970 0.480431 -0.845066 0.504865 -0.856110 0.487383 0.487632 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2936 9.4005 9.4015 9.4337 8.7608 0.4699 0.4722 0.4964 0.5142 0.5124 8.8351 0.4655 8.8999 0.4899 0.4642 0.4884 8.8610 0.5196 8.8451 0.4951 8.8561 0.5126 0.5124 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7064 -0.4005 -0.4015 -0.4337 -0.7608 0.5301 0.5278 0.5036 0.4858 0.4876 -0.8351 0.5345 -0.8999 0.5101 0.5358 0.5116 -0.8610 0.4804 -0.8451 0.5049 -0.8561 0.4874 0.4876 3.6461 0.9980 0.9970 0.9737 1.8879 0.7417 0.7114 0.7327 0.7493 0.7471 1.7928 0.7376 1.6930 0.7662 0.7256 0.7656 1.7195 0.7656 1.7572 0.7338 1.7260 0.7474 0.7430 3.6461 0.9980 0.9970 0.9737 1.8879 0.7417 0.7114 0.7327 0.7493 0.7471 1.7928 0.7376 1.6930 0.7662 0.7256 0.7656 1.7195 0.7656 1.7572 0.7338 1.7260 0.7474 0.7430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9642 0.9267 0.7759 0.9125 0.1542 0.2051 0.7326 0.5299 0.7103 0.7326 0.7499 0.7477 0.5784 0.4542 0.5529 0.5480 0.2139 0.2725 0.2156 0.7346 0.7267 0.7479 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007466783 -782.098857092591 -5.75482 5.46829 -0.28653 8.69509 -7.61764 1.07745 1.29719 -1.17198 0.12521 1.12190 2.85165 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:.0881,-.9243,-.0969;.54,-2.1806,.2964;.3016,-.0033,.9282;.8778,-.5235,-1.2376;-1.3178,-.9197,-.4402;-2.1131,.3552,-.5206;3.5567,-1.8912,-1.2689;4.3282,.5809,1.1375;-1.7024,2.7895,1.8589;-5.5674,1.3897,.107;3.3992,-.9415,-1.1446;2.4159,-.7928,-1.2382;-2.6424,1.2364,-.5259;-2.1323,1.8851,.0771;3.6681,-.6768,-.1257;-3.5616,1.0608,-.1094;-1.2736,2.7683,.9951;-.4825,2.2329,1.1344;3.9824,-.3218,1.1429;3.1622,-.2743,1.6512;-4.9279,.7891,.5074;-5.2121,-.0895,.2292;-1.529,-1.495,-1.184; 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 650.9423611637 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 2.028e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0881,-.9243,-.0969;.54,-2.1806,.2964;.3016,-.0033,.9282;.8778,-.5235,-1.2376;-1.3178,-.9197,-.4402;-2.1131,.3552,-.5206;3.5567,-1.8912,-1.2689;4.3282,.5809,1.1375;-1.7024,2.7895,1.8589;-5.5674,1.3897,.107;3.3992,-.9415,-1.1446;2.4159,-.7928,-1.2382;-2.6424,1.2364,-.5259;-2.1323,1.8851,.0771;3.6681,-.6768,-.1257;-3.5616,1.0608,-.1094;-1.2736,2.7683,.9951;-.4825,2.2329,1.1344;3.9824,-.3218,1.1429;3.1622,-.2743,1.6512;-4.9279,.7891,.5074;-5.2121,-.0895,.2292;-1.529,-1.495,-1.184; 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 1620 GEPOL Volume 1056.7182 GEPOL Surface-area 805.9853 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16101004 650.94236116 -1433.10337120 -2367.81210715 934.70873595 -0.15095425 -1559.40490982 777.24389978 2.00632634 46.000032216343 46.000032216343 92.000064432686 -49.264016188282 -4.187019506734 -53.451035695016 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0782 -681.6469 -681.4947 -532.4923 -531.6931 -531.6392 -531.0590 -531.0435 -530.4077 -192.1070 -35.7305 -34.5343 -34.2747 -32.8471 -32.1824 -31.5032 -31.0165 -30.8517 -30.1577 -18.1858 -17.9415 -17.4892 -17.4252 -17.2107 -17.0721 -16.5685 -16.5364 -16.0857 -15.3121 -15.1322 -14.0952 -13.7657 -13.2504 -13.0609 -12.9404 -12.8799 -12.7716 -12.4667 -12.2058 -12.0299 -11.6106 -11.4306 -11.2588 -10.9908 -10.7701 -10.3164 2.9242 3.3078 3.8912 4.2340 4.5335 5.4602 5.9868 6.0382 6.5027 6.7715 7.3409 8.1250 8.9134 9.2644 9.6794 9.7663 10.4338 12.1386 12.8445 13.5994 14.8721 20.7756 21.0720 21.5095 22.4272 22.9957 23.3577 23.5494 23.7311 24.3797 24.7774 25.4318 25.5720 25.6350 26.1961 26.3822 26.9233 27.3364 27.6855 27.9995 28.7609 29.7173 30.1687 30.6323 31.0249 31.2611 31.4867 31.5310 31.8383 31.9946 32.1291 32.3507 32.5800 32.8447 33.6065 33.8167 34.1896 34.5550 35.3115 35.5707 35.9169 36.3821 36.7459 37.6673 38.4018 39.5481 39.6915 40.9818 42.5901 44.7858 45.5633 45.8257 46.2205 46.5144 46.5656 46.8639 47.1588 47.1716 47.3987 47.4747 47.7710 47.8216 47.8452 48.0669 48.5617 48.7959 48.8472 48.8905 49.2475 49.3930 49.7009 50.4625 51.4768 52.1553 52.3545 52.6463 54.1980 56.4024 62.7342 64.5240 64.7154 64.9665 65.5478 65.8833 67.4599 67.8419 70.3029 71.7558 72.0693 72.2523 72.9650 73.7478 76.1468 77.7406 78.9754 79.6644 83.2254 86.6998 88.8168 88.8724 270.7131 687.5993 688.2429 690.9463 694.1135 696.1461 697.9116 889.7555 890.7901 898.4267 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 0.706373 -0.400426 -0.401615 -0.433910 -0.760560 0.530222 0.527657 0.503739 0.485828 0.487595 -0.835277 0.534349 -0.900038 0.510146 0.535938 0.511573 -0.860831 0.480504 -0.845017 0.504860 -0.856140 0.487382 0.487648 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2936 9.4004 9.4016 9.4339 8.7606 0.4698 0.4723 0.4963 0.5142 0.5124 8.8353 0.4657 8.9000 0.4899 0.4641 0.4884 8.8608 0.5195 8.8450 0.4951 8.8561 0.5126 0.5124 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7064 -0.4004 -0.4016 -0.4339 -0.7606 0.5302 0.5277 0.5037 0.4858 0.4876 -0.8353 0.5343 -0.9000 0.5101 0.5359 0.5116 -0.8608 0.4805 -0.8450 0.5049 -0.8561 0.4874 0.4876 3.6461 0.9982 0.9967 0.9733 1.8881 0.7416 0.7115 0.7326 0.7492 0.7472 1.7923 0.7378 1.6928 0.7661 0.7253 0.7657 1.7197 0.7654 1.7572 0.7337 1.7259 0.7474 0.7430 3.6461 0.9982 0.9967 0.9733 1.8881 0.7416 0.7115 0.7326 0.7492 0.7471 1.7923 0.7378 1.6928 0.7661 0.7253 0.7657 1.7197 0.7654 1.7572 0.7337 1.7259 0.7474 0.7430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9644 0.9269 0.7753 0.9128 0.1545 0.2051 0.7326 0.5298 0.7104 0.7325 0.7498 0.7477 0.5783 0.4538 0.5527 0.5481 0.2139 0.2726 0.2156 0.7349 0.7267 0.7478 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007463433 -782.098845001157 -5.75585 5.47207 -0.28378 8.72596 -7.63498 1.09098 1.28742 -1.16679 0.12063 1.13372 2.88170 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:.0879,-.926,-.0955;.5399,-2.1825,.2973;.3008,-.0056,.9301;.8782,-.5244,-1.2359;-1.3178,-.9212,-.4392;-2.1113,.3549,-.5202;3.5557,-1.8916,-1.2689;4.3312,.5806,1.1376;-1.702,2.7925,1.8612;-5.569,1.3914,.1052;3.3994,-.9416,-1.1461;2.4158,-.7915,-1.239;-2.6404,1.2363,-.5249;-2.1339,1.8827,.0837;3.67,-.6746,-.1279;-3.5621,1.0593,-.1148;-1.2749,2.7698,.9965;-.4843,2.2337,1.1348;3.9835,-.3214,1.1413;3.1623,-.2732,1.6488;-4.9282,.7909,.5039;-5.2139,-.0881,.2282;-1.5292,-1.4968,-1.1827; 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 650.8601095075 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 2.027e-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 0.008 sec Total time needed 0.014 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:.0879,-.926,-.0955;.5399,-2.1825,.2973;.3008,-.0056,.9301;.8782,-.5244,-1.2359;-1.3178,-.9212,-.4392;-2.1113,.3549,-.5202;3.5557,-1.8916,-1.2689;4.3312,.5806,1.1376;-1.702,2.7925,1.8612;-5.569,1.3914,.1052;3.3994,-.9416,-1.1461;2.4158,-.7915,-1.239;-2.6404,1.2363,-.5249;-2.1339,1.8827,.0837;3.67,-.6746,-.1279;-3.5621,1.0593,-.1148;-1.2749,2.7698,.9965;-.4843,2.2337,1.1348;3.9835,-.3214,1.1413;3.1623,-.2732,1.6488;-4.9282,.7909,.5039;-5.2139,-.0881,.2282;-1.5292,-1.4968,-1.1827; 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 1622 GEPOL Volume 1056.7846 GEPOL Surface-area 806.0676 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16096728 650.86010951 -1433.02107679 -2367.65286498 934.63178819 -0.15097741 -1559.40105106 777.24008378 2.00633123 46.000031175564 46.000031175564 92.000062351128 -49.263841368928 -4.187009383718 -53.450850752647 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0780 -681.6481 -681.4941 -532.4920 -531.6911 -531.6284 -531.0560 -531.0434 -530.4090 -192.1088 -35.7302 -34.5345 -34.2751 -32.8398 -32.1817 -31.4955 -31.0162 -30.8517 -30.1586 -18.1835 -17.9365 -17.4895 -17.4246 -17.2114 -17.0666 -16.5677 -16.5373 -16.0857 -15.3119 -15.1323 -14.0936 -13.7639 -13.2469 -13.0608 -12.9403 -12.8748 -12.7709 -12.4623 -12.2060 -12.0300 -11.6109 -11.4259 -11.2585 -10.9916 -10.7726 -10.3177 2.9238 3.3082 3.8902 4.2344 4.5330 5.4588 5.9845 6.0385 6.5031 6.7723 7.3418 8.1249 8.9145 9.2596 9.6825 9.7675 10.4349 12.1363 12.8438 13.5994 14.8705 20.7768 21.0723 21.5048 22.4317 22.9900 23.3563 23.5498 23.7375 24.3840 24.7759 25.4376 25.5672 25.6319 26.1935 26.3831 26.9237 27.3390 27.6835 28.0000 28.7564 29.7164 30.1630 30.6307 31.0250 31.2619 31.4880 31.5337 31.8433 31.9955 32.1287 32.3523 32.5768 32.8410 33.6093 33.8148 34.1866 34.5512 35.3117 35.5680 35.9181 36.3803 36.7411 37.6673 38.3959 39.5524 39.6825 40.9821 42.5997 44.7837 45.5638 45.8300 46.2230 46.5155 46.5655 46.8632 47.1614 47.1754 47.4024 47.4726 47.7671 47.8228 47.8472 48.0677 48.5643 48.8020 48.8470 48.8963 49.2488 49.3939 49.7013 50.4578 51.4743 52.1534 52.3540 52.6488 54.1995 56.3979 62.7341 64.5214 64.7203 64.9773 65.5433 65.8844 67.4530 67.8361 70.3033 71.7485 72.0672 72.2480 72.9672 73.7489 76.1582 77.7522 78.9645 79.6637 83.2257 86.6895 88.8144 88.8727 270.7068 687.5985 688.2475 690.9534 694.1180 696.1349 697.9201 889.7531 890.7922 898.4239 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 0.706356 -0.400311 -0.401592 -0.434106 -0.760475 0.530306 0.527573 0.503723 0.485916 0.487588 -0.835583 0.534307 -0.900175 0.510165 0.535985 0.511604 -0.860643 0.480490 -0.844959 0.504993 -0.856202 0.487349 0.487693 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2936 9.4003 9.4016 9.4341 8.7605 0.4697 0.4724 0.4963 0.5141 0.5124 8.8356 0.4657 8.9002 0.4898 0.4640 0.4884 8.8606 0.5195 8.8450 0.4950 8.8562 0.5127 0.5123 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7064 -0.4003 -0.4016 -0.4341 -0.7605 0.5303 0.5276 0.5037 0.4859 0.4876 -0.8356 0.5343 -0.9002 0.5102 0.5360 0.5116 -0.8606 0.4805 -0.8450 0.5050 -0.8562 0.4873 0.4877 3.6461 0.9983 0.9967 0.9730 1.8882 0.7415 0.7116 0.7326 0.7491 0.7472 1.7919 0.7378 1.6925 0.7660 0.7252 0.7657 1.7200 0.7653 1.7573 0.7336 1.7257 0.7474 0.7430 3.6461 0.9983 0.9967 0.9730 1.8882 0.7415 0.7116 0.7326 0.7491 0.7472 1.7919 0.7378 1.6925 0.7660 0.7252 0.7657 1.7200 0.7653 1.7573 0.7336 1.7257 0.7474 0.7430 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9646 0.9271 0.7747 0.9130 0.1547 0.2050 0.7326 0.5297 0.7104 0.7325 0.7498 0.7477 0.5781 0.4535 0.5524 0.5482 0.2142 0.2728 0.2155 0.7351 0.7266 0.7479 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007460911 -782.098823758472 -5.75687 5.46805 -0.28881 8.74014 -7.64496 1.09517 1.27744 -1.15400 0.12344 1.13932 2.89593 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:.0874,-.9304,-.0916;.5395,-2.1868,.3006;.3013,-.0097,.9334;.8773,-.5286,-1.233;-1.3183,-.925,-.4345;-2.1098,.3521,-.516;3.5621,-1.8868,-1.2763;4.335,.5821,1.1363;-1.7072,2.7979,1.8642;-5.5698,1.3972,.0957;3.3975,-.9384,-1.1506;2.4114,-.797,-1.2366;-2.6373,1.2344,-.5217;-2.1325,1.8809,.0886;3.6741,-.6689,-.1335;-3.5611,1.0593,-.1161;-1.2785,2.7715,1.0004;-.4866,2.2384,1.1431;3.9881,-.3203,1.1358;3.1676,-.2763,1.6463;-4.9318,.7946,.4956;-5.2191,-.0835,.2191;-1.5315,-1.5031,-1.1757; 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 650.6621053504 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 2.027e-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 0.009 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:.0874,-.9304,-.0916;.5395,-2.1868,.3006;.3013,-.0097,.9334;.8773,-.5286,-1.233;-1.3183,-.925,-.4345;-2.1098,.3521,-.516;3.5621,-1.8868,-1.2763;4.335,.5821,1.1363;-1.7072,2.7979,1.8642;-5.5698,1.3972,.0957;3.3975,-.9384,-1.1506;2.4114,-.797,-1.2366;-2.6373,1.2344,-.5217;-2.1325,1.8809,.0886;3.6741,-.6689,-.1335;-3.5611,1.0593,-.1161;-1.2785,2.7715,1.0004;-.4866,2.2384,1.1431;3.9881,-.3203,1.1358;3.1676,-.2763,1.6463;-4.9318,.7946,.4956;-5.2191,-.0835,.2191;-1.5315,-1.5031,-1.1757; 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 1622 GEPOL Volume 1057.0261 GEPOL Surface-area 806.2538 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16092425 650.66210535 -1432.82302960 -2367.27725832 934.45422872 -0.15092369 -1559.39734485 777.23642061 2.00633591 46.000028138468 46.000028138468 92.000056276936 -49.263494046121 -4.187001741396 -53.450495787517 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0799 -681.6453 -681.4965 -532.4790 -531.6889 -531.6338 -531.0543 -531.0468 -530.4096 -192.1092 -35.7305 -34.5348 -34.2765 -32.8233 -32.1794 -31.4915 -31.0156 -30.8514 -30.1593 -18.1799 -17.9281 -17.4902 -17.4247 -17.2127 -17.0658 -16.5668 -16.5390 -16.0861 -15.3107 -15.1316 -14.0914 -13.7618 -13.2425 -13.0607 -12.9405 -12.8661 -12.7704 -12.4586 -12.2072 -12.0292 -11.6117 -11.4252 -11.2586 -10.9914 -10.7735 -10.3188 2.9224 3.3069 3.8881 4.2340 4.5310 5.4548 5.9783 6.0386 6.5087 6.7720 7.3356 8.1220 8.9183 9.2511 9.6889 9.7800 10.4369 12.1263 12.8460 13.6047 14.8724 20.7822 21.0768 21.5072 22.4320 22.9865 23.3567 23.5399 23.7372 24.3886 24.7734 25.4354 25.5631 25.6243 26.1880 26.3821 26.9148 27.3337 27.6770 27.9868 28.7446 29.7159 30.1569 30.6152 31.0135 31.2624 31.4859 31.5366 31.8389 32.0117 32.1284 32.3517 32.5735 32.8401 33.6140 33.8123 34.1823 34.5553 35.3125 35.5627 35.9188 36.3773 36.7389 37.6622 38.3972 39.5511 39.6213 40.9881 42.6277 44.7822 45.5693 45.8462 46.2264 46.5145 46.5686 46.8661 47.1570 47.1767 47.4035 47.4743 47.7692 47.8235 47.8503 48.0728 48.5588 48.8020 48.8465 48.8942 49.2514 49.3963 49.7088 50.4563 51.4727 52.1497 52.3542 52.6581 54.2065 56.3928 62.7329 64.5115 64.7192 64.9771 65.5337 65.8915 67.4563 67.8455 70.3126 71.7272 72.0673 72.2436 72.9774 73.7674 76.1892 77.7630 78.9744 79.6965 83.2253 86.6827 88.8128 88.8691 270.6964 687.5930 688.2577 690.9481 694.1184 696.1373 697.9245 889.7557 890.7953 898.4185 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 0.706455 -0.400244 -0.401483 -0.434491 -0.760315 0.530454 0.527338 0.503831 0.486023 0.487566 -0.836249 0.534483 -0.900392 0.510291 0.535958 0.511577 -0.860441 0.480613 -0.844944 0.505200 -0.856301 0.487329 0.487741 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 4.2935 9.4002 9.4015 9.4345 8.7603 0.4695 0.4727 0.4962 0.5140 0.5124 8.8362 0.4655 8.9004 0.4897 0.4640 0.4884 8.8604 0.5194 8.8449 0.4948 8.8563 0.5127 0.5123 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 0.7065 -0.4002 -0.4015 -0.4345 -0.7603 0.5305 0.5273 0.5038 0.4860 0.4876 -0.8362 0.5345 -0.9004 0.5103 0.5360 0.5116 -0.8604 0.4806 -0.8449 0.5052 -0.8563 0.4873 0.4877 3.6459 0.9985 0.9967 0.9723 1.8884 0.7413 0.7119 0.7325 0.7490 0.7472 1.7909 0.7375 1.6921 0.7658 0.7252 0.7658 1.7202 0.7649 1.7574 0.7334 1.7256 0.7475 0.7430 3.6459 0.9985 0.9967 0.9723 1.8884 0.7413 0.7119 0.7325 0.7490 0.7472 1.7909 0.7375 1.6921 0.7658 0.7252 0.7658 1.7202 0.7649 1.7574 0.7334 1.7256 0.7475 0.7430 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9647 0.9279 0.7735 0.9133 0.1552 0.2050 0.7325 0.5296 0.7106 0.7323 0.7497 0.7477 0.5772 0.4531 0.5519 0.5484 0.2144 0.2732 0.2153 0.7354 0.7264 0.7479 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007453888 -782.098834134001 -5.75055 5.46629 -0.28426 8.77800 -7.66844 1.10956 1.25339 -1.12626 0.12713 1.15243 2.92924 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:.0874,-.9304,-.0916;.5395,-2.1868,.3006;.3013,-.0097,.9334;.8773,-.5286,-1.233;-1.3183,-.925,-.4345;-2.1098,.3521,-.516;3.5621,-1.8868,-1.2763;4.335,.5821,1.1363;-1.7072,2.7979,1.8642;-5.5698,1.3972,.0957;3.3975,-.9384,-1.1506;2.4114,-.797,-1.2366;-2.6373,1.2344,-.5217;-2.1325,1.8809,.0886;3.6741,-.6689,-.1335;-3.5611,1.0593,-.1161;-1.2785,2.7715,1.0004;-.4866,2.2384,1.1431;3.9881,-.3203,1.1358;3.1676,-.2763,1.6463;-4.9318,.7946,.4956;-5.2191,-.0835,.2191;-1.5315,-1.5031,-1.1757; 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 650.6621053504 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 2.027e-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:.0874,-.9304,-.0916;.5395,-2.1868,.3006;.3013,-.0097,.9334;.8773,-.5286,-1.233;-1.3183,-.925,-.4345;-2.1098,.3521,-.516;3.5621,-1.8868,-1.2763;4.335,.5821,1.1363;-1.7072,2.7979,1.8642;-5.5698,1.3972,.0957;3.3975,-.9384,-1.1506;2.4114,-.797,-1.2366;-2.6373,1.2344,-.5217;-2.1325,1.8809,.0886;3.6741,-.6689,-.1335;-3.5611,1.0593,-.1161;-1.2785,2.7715,1.0004;-.4866,2.2384,1.1431;3.9881,-.3203,1.1358;3.1676,-.2763,1.6463;-4.9318,.7946,.4956;-5.2191,-.0835,.2191;-1.5315,-1.5031,-1.1757; 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 1622 GEPOL Volume 1057.0261 GEPOL Surface-area 806.2538 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16094089 650.66210535 -1432.82304624 -2367.27837491 934.45532868 -0.15092351 -1559.39840468 777.23746379 2.00633459 46.000028141575 46.000028141575 92.000056283149 -49.263524343477 -4.187003038265 -53.450527381742 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0799 -681.6472 -681.4961 -532.4867 -531.6889 -531.6354 -531.0540 -531.0469 -530.4097 -192.1094 -35.7307 -34.5351 -34.2766 -32.8256 -32.1794 -31.4928 -31.0156 -30.8515 -30.1596 -18.1813 -17.9298 -17.4901 -17.4251 -17.2133 -17.0668 -16.5666 -16.5393 -16.0862 -15.3110 -15.1320 -14.0923 -13.7619 -13.2430 -13.0608 -12.9409 -12.8673 -12.7708 -12.4586 -12.2073 -12.0297 -11.6120 -11.4264 -11.2588 -10.9914 -10.7736 -10.3191 2.9218 3.3067 3.8880 4.2336 4.5308 5.4546 5.9782 6.0388 6.5082 6.7719 7.3354 8.1216 8.9179 9.2504 9.6889 9.7794 10.4364 12.1262 12.8458 13.6044 14.8722 20.7821 21.0761 21.5066 22.4318 22.9862 23.3560 23.5391 23.7370 24.3882 24.7733 25.4350 25.5627 25.6234 26.1876 26.3822 26.9141 27.3335 27.6766 27.9864 28.7446 29.7157 30.1567 30.6141 31.0132 31.2621 31.4856 31.5366 31.8385 32.0112 32.1283 32.3515 32.5731 32.8397 33.6137 33.8120 34.1821 34.5550 35.3121 35.5626 35.9187 36.3771 36.7387 37.6620 38.3966 39.5509 39.6209 40.9878 42.6273 44.7818 45.5686 45.8446 46.2258 46.5144 46.5684 46.8659 47.1562 47.1762 47.4027 47.4743 47.7688 47.8235 47.8503 48.0723 48.5586 48.8017 48.8461 48.8941 49.2506 49.3959 49.7087 50.4557 51.4722 52.1495 52.3538 52.6579 54.2065 56.3925 62.7327 64.5106 64.7190 64.9772 65.5334 65.8912 67.4558 67.8445 70.3123 71.7264 72.0674 72.2433 72.9773 73.7673 76.1879 77.7630 78.9742 79.6950 83.2250 86.6825 88.8126 88.8688 270.6961 687.5930 688.2547 690.9482 694.1182 696.1324 697.9245 889.7555 890.7948 898.4180 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 0.706466 -0.400236 -0.401495 -0.434487 -0.760310 0.530455 0.527378 0.503852 0.486041 0.487561 -0.836397 0.534509 -0.900393 0.510286 0.535980 0.511591 -0.860433 0.480607 -0.844953 0.505212 -0.856301 0.487320 0.487749 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 4.2935 9.4002 9.4015 9.4345 8.7603 0.4695 0.4726 0.4961 0.5140 0.5124 8.8364 0.4655 8.9004 0.4897 0.4640 0.4884 8.8604 0.5194 8.8450 0.4948 8.8563 0.5127 0.5123 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 0.7065 -0.4002 -0.4015 -0.4345 -0.7603 0.5305 0.5274 0.5039 0.4860 0.4876 -0.8364 0.5345 -0.9004 0.5103 0.5360 0.5116 -0.8604 0.4806 -0.8450 0.5052 -0.8563 0.4873 0.4877 3.6458 0.9985 0.9967 0.9723 1.8884 0.7413 0.7118 0.7325 0.7490 0.7472 1.7907 0.7375 1.6921 0.7658 0.7252 0.7658 1.7203 0.7649 1.7574 0.7334 1.7256 0.7475 0.7430 3.6458 0.9985 0.9967 0.9723 1.8884 0.7413 0.7118 0.7325 0.7490 0.7472 1.7907 0.7375 1.6921 0.7658 0.7252 0.7658 1.7203 0.7649 1.7574 0.7334 1.7256 0.7475 0.7430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9647 0.9279 0.7735 0.9133 0.1553 0.2050 0.7325 0.5296 0.7106 0.7323 0.7497 0.7477 0.5771 0.4530 0.5519 0.5484 0.2144 0.2732 0.2153 0.7354 0.7264 0.7479 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007453888 -782.098850777274 -5.75055 5.46615 -0.28441 8.77800 -7.66843 1.10956 1.25339 -1.12611 0.12728 1.15248 2.92937