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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7448,-1.042,-1.1482;-2.0474,-.8816,-1.6667;-.1549,.2385,-1.0379;-.8754,-1.5958,.1521;.0972,-1.8368,-1.9972;-.2406,-2.73,-2.1132;3.167,.8628,-1.7519;-.7055,2.6155,1.6592;2.2805,-1.9938,.7539;-1.3421,3.1562,.0219;-2.1168,2.5522,.0026;2.6987,-2.1293,-.9368;3.0906,-1.2403,-1.0375;-.6914,2.7089,-.5268;1.8157,-2.0544,-1.3447;-.375,2.1664,2.4626;.4347,1.7264,2.1518;3.6812,.5132,-1.0163;3.1506,.7455,-.2325;2.0091,-1.7858,1.6786;1.0765,-2.0222,1.7067;-2.1855,.1195,2.254;-1.7291,-.5441,1.7245;-1.5164,.8278,2.3903;-3.3972,1.3223,.0871;-3.0511,.8775,.8916;-3.1571,.722,-.627;1.7754,.8708,1.0855;1.8674,-.0578,1.4018;1.1276,.7985,.3725; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.9679483303 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 2.253e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.039 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7448,-1.042,-1.1482;-2.0474,-.8816,-1.6667;-.1549,.2385,-1.0379;-.8754,-1.5958,.1521;.0972,-1.8368,-1.9972;-.2406,-2.73,-2.1132;3.167,.8628,-1.7519;-.7055,2.6155,1.6592;2.2805,-1.9938,.7539;-1.3421,3.1562,.0219;-2.1168,2.5522,.0026;2.6987,-2.1293,-.9368;3.0906,-1.2403,-1.0375;-.6914,2.7089,-.5268;1.8157,-2.0544,-1.3447;-.375,2.1664,2.4626;.4347,1.7264,2.1518;3.6812,.5132,-1.0163;3.1506,.7455,-.2325;2.0091,-1.7858,1.6786;1.0765,-2.0222,1.7067;-2.1855,.1195,2.254;-1.7291,-.5441,1.7245;-1.5164,.8278,2.3903;-3.3972,1.3223,.0871;-3.0511,.8775,.8916;-3.1571,.722,-.627;1.7754,.8708,1.0855;1.8674,-.0578,1.4018;1.1276,.7985,.3725; 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 2134 GEPOL Volume 1371.7351 GEPOL Surface-area 996.6096 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14958628 1059.96794833 -2070.11753461 -3528.09065864 1457.97312402 -0.12475032 -2014.08294853 1003.93336225 2.00619187 61.000053549452 61.000053549452 122.000107098904 -64.217030774759 -5.521607951431 -69.738638726190 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5013 -681.4220 -681.3151 -530.1881 -530.1212 -530.0112 -529.9852 -529.9654 -529.8986 -529.8077 -529.7906 -529.7675 -191.6988 -35.3159 -34.0789 -33.9509 -30.4075 -30.2710 -30.0241 -29.9584 -29.8568 -29.7975 -29.6366 -29.4155 -29.3843 -17.0928 -15.9363 -15.8813 -15.8356 -15.7640 -15.7239 -15.6468 -15.5962 -15.5757 -15.4841 -14.9051 -14.7589 -13.1502 -13.0252 -12.6683 -12.6011 -12.4933 -12.4699 -12.3415 -12.1836 -12.1695 -12.0819 -11.9550 -11.7858 -11.6808 -11.3005 -10.7598 -10.0681 -9.9663 -9.9165 -9.8858 -9.8815 -9.8185 -9.7483 -9.6637 -9.6424 2.6991 3.8748 4.2490 4.6060 5.0945 5.6518 6.2505 6.4714 6.8082 7.5772 7.7495 8.3137 8.5889 8.8101 8.9570 9.0309 9.2593 9.5437 9.6469 10.3102 10.5998 13.0416 13.6280 14.0379 15.2946 22.1662 22.5082 23.0741 23.7126 23.7626 24.0147 24.3051 24.8495 25.0197 25.3046 25.5662 25.7526 25.9835 26.1372 26.2341 26.6145 27.1468 27.3660 27.3900 27.5883 27.9674 28.1441 28.4535 28.9270 29.1207 29.3093 29.7044 30.2747 30.5966 30.8228 30.9161 31.3260 31.5471 31.8976 31.9160 32.1727 32.5632 32.6422 32.9285 33.0973 33.4135 33.4422 33.9153 34.1298 34.5028 34.6455 34.8595 35.7675 36.4784 37.0924 37.4417 37.6504 38.6695 39.0694 39.3689 39.8196 40.0815 40.6666 42.0360 43.0257 44.1782 45.2869 46.4581 46.8413 47.5644 47.7711 48.0478 48.1893 48.2887 48.3184 48.4169 48.4947 48.6132 48.6661 48.7327 48.7905 48.8345 48.9455 48.9870 49.1246 49.1579 49.2147 49.3248 49.3452 49.4175 49.4644 49.5501 49.6276 49.8904 50.0508 50.3585 50.5920 51.5076 51.8769 52.6947 52.7633 53.7288 54.1040 54.3593 54.7181 54.9822 55.5872 56.2661 57.4350 64.1014 65.5348 66.9941 67.1784 67.4966 67.7351 68.4420 69.0091 69.1972 69.6994 70.4049 70.4478 72.0860 73.1622 73.6842 73.8423 74.4262 74.5430 74.5821 75.0047 75.1435 75.3114 84.2008 87.4433 89.2204 89.3177 270.8966 687.4637 688.6032 692.4999 693.3776 693.5255 694.1426 695.1425 696.3841 696.5502 890.0190 890.8433 899.0859 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676447 -0.418422 -0.417917 -0.423302 -0.752021 0.469267 0.459327 0.445811 0.454954 -0.917219 0.452389 -0.946266 0.444544 0.451306 0.464785 -0.937362 0.447358 -0.901457 0.452886 -0.916904 0.454279 -0.932575 0.453654 0.450093 -0.923636 0.451724 0.458229 -0.917011 0.456813 0.460227 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3236 9.4184 9.4179 9.4233 8.7520 0.5307 0.5407 0.5542 0.5450 8.9172 0.5476 8.9463 0.5555 0.5487 0.5352 8.9374 0.5526 8.9015 0.5471 8.9169 0.5457 8.9326 0.5463 0.5499 8.9236 0.5483 0.5418 8.9170 0.5432 0.5398 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6764 -0.4184 -0.4179 -0.4233 -0.7520 0.4693 0.4593 0.4458 0.4550 -0.9172 0.4524 -0.9463 0.4445 0.4513 0.4648 -0.9374 0.4474 -0.9015 0.4529 -0.9169 0.4543 -0.9326 0.4537 0.4501 -0.9236 0.4517 0.4582 -0.9170 0.4568 0.4602 3.6958 0.9791 0.9845 0.9831 1.8797 0.7584 0.7738 0.8274 0.8222 1.6176 0.8235 1.5967 0.8285 0.7880 0.8058 1.6034 0.8211 1.6370 0.8170 1.6263 0.7865 1.6059 0.8026 0.8279 1.6189 0.8242 0.7936 1.6613 0.8201 0.8007 3.6958 0.9791 0.9845 0.9831 1.8797 0.7584 0.7738 0.8274 0.8222 1.6176 0.8235 1.5967 0.8285 0.7880 0.8058 1.6034 0.8211 1.6370 0.8170 1.6263 0.7865 1.6059 0.8026 0.8279 1.6189 0.8242 0.7936 1.6613 0.8201 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8960 0.8558 0.8601 0.9764 0.7480 0.1180 0.7745 0.1421 0.6860 0.1659 0.6559 0.6687 0.7717 0.1548 0.6897 0.6824 0.1392 0.7063 0.1641 0.1145 0.6947 0.1211 0.7670 0.1633 0.7372 0.6638 0.1571 0.6677 0.7443 0.6571 0.7138 0 1 0 2 0 3 0 4 4 5 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 16 27 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012765073 -1010.056936863364 8.74760 -8.27711 0.47049 7.09481 -8.09846 -1.00365 8.22031 -9.87431 -1.65401 1.99108 5.06093 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7442,-1.0406,-1.1482;-2.0466,-.8791,-1.6677;-.1534,.2393,-1.0366;-.8773,-1.5951,.1519;.0984,-1.8353,-1.9968;-.2395,-2.7287,-2.1126;3.1707,.861,-1.7531;-.7071,2.6169,1.6614;2.2795,-1.9946,.7541;-1.3448,3.1547,.0258;-2.1158,2.5469,-.0014;2.7006,-2.1319,-.9368;3.0927,-1.2428,-1.0369;-.6907,2.7174,-.528;1.8176,-2.0554,-1.3443;-.3736,2.1663,2.4634;.4365,1.7282,2.1499;3.6813,.5115,-1.0157;3.1465,.7434,-.2353;2.0065,-1.7858,1.6781;1.0738,-2.0222,1.7038;-2.1856,.1193,2.2546;-1.7271,-.5435,1.7253;-1.5171,.828,2.3912;-3.3995,1.3206,.0873;-3.0523,.8772,.8921;-3.1611,.7183,-.6259;1.7777,.8725,1.0851;1.8696,-.0566,1.4004;1.1259,.8004,.3749; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.8962763448 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 2.255e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.036 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7442,-1.0406,-1.1482;-2.0466,-.8791,-1.6677;-.1534,.2393,-1.0366;-.8773,-1.5951,.1519;.0984,-1.8353,-1.9968;-.2395,-2.7287,-2.1126;3.1707,.861,-1.7531;-.7071,2.6169,1.6614;2.2795,-1.9946,.7541;-1.3448,3.1547,.0258;-2.1158,2.5469,-.0014;2.7006,-2.1319,-.9368;3.0927,-1.2428,-1.0369;-.6907,2.7174,-.528;1.8176,-2.0554,-1.3443;-.3736,2.1663,2.4634;.4365,1.7282,2.1499;3.6813,.5115,-1.0157;3.1465,.7434,-.2353;2.0065,-1.7858,1.6781;1.0738,-2.0222,1.7038;-2.1856,.1193,2.2546;-1.7271,-.5435,1.7253;-1.5171,.828,2.3912;-3.3995,1.3206,.0873;-3.0523,.8772,.8921;-3.1611,.7183,-.6259;1.7777,.8725,1.0851;1.8696,-.0566,1.4004;1.1259,.8004,.3749; 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 2132 GEPOL Volume 1371.6374 GEPOL Surface-area 996.7010 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14961050 1059.89627634 -2070.04588685 -3527.95348080 1457.90759395 -0.12480249 -2014.07906041 1003.92944991 2.00619581 61.000046439060 61.000046439060 122.000092878120 -64.216491078291 -5.521557487911 -69.738048566202 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5003 -681.4230 -681.3137 -530.1907 -530.1314 -530.0124 -529.9867 -529.9570 -529.8985 -529.8026 -529.7915 -529.7708 -191.7001 -35.3141 -34.0789 -33.9478 -30.4091 -30.2684 -30.0309 -29.9580 -29.8536 -29.7937 -29.6374 -29.4136 -29.3828 -17.0923 -15.9364 -15.8770 -15.8337 -15.7667 -15.7208 -15.6437 -15.5927 -15.5732 -15.4773 -14.9025 -14.7568 -13.1506 -13.0253 -12.6690 -12.6015 -12.4935 -12.4686 -12.3448 -12.1859 -12.1672 -12.0839 -11.9530 -11.7847 -11.6806 -11.2997 -10.7619 -10.0690 -9.9693 -9.9175 -9.8882 -9.8782 -9.8173 -9.7496 -9.6603 -9.6434 2.6993 3.8751 4.2481 4.6050 5.0926 5.6509 6.2473 6.4696 6.8101 7.5846 7.7462 8.3150 8.5904 8.8078 8.9549 9.0247 9.2611 9.5429 9.6426 10.3043 10.5937 13.0410 13.6262 14.0299 15.2894 22.1624 22.5081 23.0721 23.7192 23.7604 24.0139 24.3033 24.8471 25.0183 25.3025 25.5678 25.7497 25.9868 26.1374 26.2342 26.6201 27.1541 27.3676 27.3920 27.5891 27.9708 28.1499 28.4547 28.9295 29.1243 29.3098 29.7074 30.2735 30.5994 30.8292 30.9172 31.3278 31.5476 31.8950 31.9262 32.1755 32.5580 32.6390 32.9290 33.0955 33.4153 33.4476 33.9132 34.1228 34.5042 34.6508 34.8542 35.7620 36.4801 37.0875 37.4396 37.6263 38.6469 39.0668 39.3731 39.8129 40.0767 40.6640 42.0337 43.0195 44.1813 45.2757 46.4608 46.8374 47.5668 47.7748 48.0448 48.1868 48.2874 48.3204 48.4144 48.4915 48.6104 48.6634 48.7305 48.7943 48.8347 48.9477 48.9908 49.1259 49.1589 49.2152 49.3195 49.3480 49.4105 49.4634 49.5528 49.6238 49.8865 50.0521 50.3624 50.5950 51.5060 51.8728 52.7018 52.7606 53.7273 54.1024 54.3684 54.7233 54.9785 55.5839 56.2639 57.4298 64.1021 65.5269 66.9832 67.2325 67.5098 67.7403 68.4344 68.9989 69.2105 69.6880 70.3956 70.4473 72.0821 73.1938 73.6733 73.8311 74.4173 74.5386 74.5713 74.9870 75.1281 75.3019 84.2000 87.4249 89.2164 89.3171 270.8895 687.4625 688.6041 692.5180 693.3744 693.5291 694.1460 695.1371 696.3865 696.5441 890.0163 890.8344 899.0733 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676635 -0.418688 -0.417791 -0.423527 -0.751864 0.469267 0.459269 0.445937 0.454888 -0.917014 0.452400 -0.946126 0.444546 0.451500 0.464668 -0.937550 0.447196 -0.901805 0.452914 -0.916845 0.454261 -0.932492 0.453612 0.450008 -0.923602 0.451684 0.458182 -0.916751 0.456815 0.460274 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3234 9.4187 9.4178 9.4235 8.7519 0.5307 0.5407 0.5541 0.5451 8.9170 0.5476 8.9461 0.5555 0.5485 0.5353 8.9375 0.5528 8.9018 0.5471 8.9168 0.5457 8.9325 0.5464 0.5500 8.9236 0.5483 0.5418 8.9168 0.5432 0.5397 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6766 -0.4187 -0.4178 -0.4235 -0.7519 0.4693 0.4593 0.4459 0.4549 -0.9170 0.4524 -0.9461 0.4445 0.4515 0.4647 -0.9375 0.4472 -0.9018 0.4529 -0.9168 0.4543 -0.9325 0.4536 0.4500 -0.9236 0.4517 0.4582 -0.9168 0.4568 0.4603 3.6955 0.9788 0.9847 0.9829 1.8799 0.7584 0.7739 0.8273 0.8222 1.6179 0.8235 1.5969 0.8285 0.7877 0.8059 1.6032 0.8213 1.6366 0.8171 1.6263 0.7866 1.6060 0.8026 0.8280 1.6189 0.8242 0.7937 1.6618 0.8200 0.8006 3.6955 0.9788 0.9847 0.9829 1.8799 0.7584 0.7739 0.8273 0.8222 1.6179 0.8235 1.5969 0.8285 0.7877 0.8059 1.6032 0.8213 1.6366 0.8171 1.6263 0.7866 1.6060 0.8026 0.8280 1.6189 0.8242 0.7937 1.6618 0.8200 0.8006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8955 0.8563 0.8596 0.9768 0.7480 0.1178 0.7746 0.1423 0.6857 0.1658 0.6561 0.6687 0.7718 0.1548 0.6898 0.6827 0.1391 0.7064 0.1640 0.1146 0.6942 0.1217 0.7669 0.1631 0.7372 0.6640 0.1570 0.6679 0.7443 0.6573 0.7136 0 1 0 2 0 3 0 4 4 5 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 16 27 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012762345 -1010.056967443879 8.74636 -8.27464 0.47171 7.08856 -8.08404 -0.99548 8.21022 -9.87806 -1.66784 1.99879 5.08052 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7423,-1.0375,-1.1485;-2.0451,-.875,-1.6688;-.151,.2417,-1.0351;-.878,-1.5932,.1514;.1005,-1.8318,-1.9967;-.2369,-2.7256,-2.1119;3.1744,.8579,-1.7538;-.7064,2.6181,1.6593;2.2769,-1.9959,.7539;-1.3489,3.1561,.0276;-2.1179,2.5461,.005;2.7045,-2.1374,-.9367;3.0967,-1.2482,-1.0372;-.6944,2.7203,-.5277;1.8217,-2.059,-1.3441;-.3723,2.1695,2.4629;.438,1.7304,2.1509;3.6812,.5071,-1.0151;3.1434,.7398,-.2373;2.0015,-1.7853,1.6766;1.0683,-2.0208,1.6987;-2.1848,.1199,2.2562;-1.7251,-.5426,1.7271;-1.5161,.8283,2.3921;-3.4016,1.3162,.0867;-3.0546,.8731,.8918;-3.1648,.7121,-.6257;1.7804,.8756,1.0838;1.8687,-.0538,1.3993;1.1257,.8042,.3754; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.8038232773 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 2.257e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.056 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7423,-1.0375,-1.1485;-2.0451,-.875,-1.6688;-.151,.2417,-1.0351;-.878,-1.5932,.1514;.1005,-1.8318,-1.9967;-.2369,-2.7256,-2.1119;3.1744,.8579,-1.7538;-.7064,2.6181,1.6593;2.2769,-1.9959,.7539;-1.3489,3.1561,.0276;-2.1179,2.5461,.005;2.7045,-2.1374,-.9367;3.0967,-1.2482,-1.0372;-.6944,2.7203,-.5277;1.8217,-2.059,-1.3441;-.3723,2.1695,2.4629;.438,1.7304,2.1509;3.6812,.5071,-1.0151;3.1434,.7398,-.2373;2.0015,-1.7853,1.6766;1.0683,-2.0208,1.6987;-2.1848,.1199,2.2562;-1.7251,-.5426,1.7271;-1.5161,.8283,2.3921;-3.4016,1.3162,.0867;-3.0546,.8731,.8918;-3.1648,.7121,-.6257;1.7804,.8756,1.0838;1.8687,-.0538,1.3993;1.1257,.8042,.3754; 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 2138 GEPOL Volume 1371.6607 GEPOL Surface-area 996.5884 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14957090 1059.80382328 -2069.95339417 -3527.76233235 1457.80893818 -0.12485861 -2014.07391110 1003.92434020 2.00620090 61.000042946465 61.000042946465 122.000085892929 -64.215905326877 -5.521447911647 -69.737353238524 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5093 -681.4214 -681.3113 -530.1926 -530.1264 -530.0152 -529.9857 -529.9653 -529.9013 -529.7961 -529.7907 -529.7709 -191.7023 -35.3135 -34.0825 -33.9433 -30.4090 -30.2663 -30.0318 -29.9575 -29.8556 -29.7902 -29.6379 -29.4136 -29.3821 -17.0936 -15.9316 -15.8712 -15.8332 -15.7661 -15.7178 -15.6406 -15.5917 -15.5703 -15.4718 -14.9002 -14.7562 -13.1504 -13.0262 -12.6701 -12.6014 -12.4956 -12.4690 -12.3453 -12.1880 -12.1691 -12.0841 -11.9539 -11.7865 -11.6812 -11.3001 -10.7635 -10.0672 -9.9703 -9.9167 -9.8894 -9.8809 -9.8165 -9.7502 -9.6603 -9.6438 2.6974 3.8746 4.2468 4.6034 5.0925 5.6500 6.2442 6.4646 6.8124 7.5938 7.7412 8.3140 8.5887 8.8057 8.9493 9.0175 9.2613 9.5330 9.6363 10.2938 10.5809 13.0403 13.6215 14.0224 15.2807 22.1565 22.5150 23.0692 23.7198 23.7589 24.0153 24.3051 24.8492 25.0192 25.3039 25.5708 25.7503 25.9908 26.1372 26.2307 26.6235 27.1619 27.3685 27.3993 27.5931 27.9748 28.1567 28.4544 28.9290 29.1267 29.3073 29.7089 30.2793 30.6019 30.8288 30.9113 31.3279 31.5498 31.8909 31.9245 32.1780 32.5495 32.6327 32.9251 33.0919 33.4248 33.4417 33.9072 34.1128 34.5015 34.6523 34.8488 35.7514 36.4801 37.0854 37.4392 37.6304 38.6418 39.0956 39.3905 39.8257 40.0807 40.6587 42.0409 43.0143 44.1808 45.2639 46.4618 46.8303 47.5685 47.7770 48.0409 48.1852 48.2828 48.3224 48.4115 48.4849 48.6064 48.6630 48.7314 48.7954 48.8337 48.9483 48.9950 49.1237 49.1605 49.2138 49.3137 49.3494 49.4055 49.4625 49.5550 49.6237 49.8853 50.0484 50.3647 50.5916 51.4956 51.8647 52.7072 52.7604 53.7248 54.1023 54.3851 54.7265 54.9756 55.5816 56.2534 57.4248 64.1034 65.5188 66.9668 67.2801 67.5035 67.7466 68.4305 68.9958 69.1960 69.6745 70.3764 70.4276 72.0767 73.2145 73.6674 73.8319 74.3805 74.5200 74.5507 74.9678 75.1065 75.2673 84.2029 87.4012 89.2103 89.3137 270.8829 687.4589 688.6037 692.5410 693.3745 693.5255 694.1366 695.1233 696.3725 696.5348 890.0104 890.8189 899.0551 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676829 -0.419015 -0.417526 -0.423758 -0.751652 0.469271 0.459153 0.445955 0.454799 -0.916903 0.452448 -0.946022 0.444541 0.451647 0.464517 -0.937659 0.447118 -0.901906 0.452910 -0.916822 0.454248 -0.932338 0.453598 0.449921 -0.923687 0.451690 0.458113 -0.916595 0.456822 0.460305 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3232 9.4190 9.4175 9.4238 8.7517 0.5307 0.5408 0.5540 0.5452 8.9169 0.5476 8.9460 0.5555 0.5484 0.5355 8.9377 0.5529 8.9019 0.5471 8.9168 0.5458 8.9323 0.5464 0.5501 8.9237 0.5483 0.5419 8.9166 0.5432 0.5397 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6768 -0.4190 -0.4175 -0.4238 -0.7517 0.4693 0.4592 0.4460 0.4548 -0.9169 0.4524 -0.9460 0.4445 0.4516 0.4645 -0.9377 0.4471 -0.9019 0.4529 -0.9168 0.4542 -0.9323 0.4536 0.4499 -0.9237 0.4517 0.4581 -0.9166 0.4568 0.4603 3.6952 0.9784 0.9851 0.9826 1.8801 0.7584 0.7739 0.8272 0.8223 1.6181 0.8235 1.5970 0.8284 0.7875 0.8060 1.6029 0.8213 1.6364 0.8172 1.6263 0.7867 1.6062 0.8026 0.8280 1.6187 0.8241 0.7939 1.6621 0.8200 0.8006 3.6952 0.9784 0.9851 0.9826 1.8801 0.7584 0.7739 0.8272 0.8223 1.6181 0.8235 1.5970 0.8284 0.7875 0.8060 1.6029 0.8213 1.6364 0.8172 1.6263 0.7867 1.6062 0.8026 0.8280 1.6187 0.8241 0.7939 1.6621 0.8200 0.8006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8948 0.8566 0.8590 0.9774 0.7480 0.1175 0.7747 0.1425 0.6855 0.1656 0.6565 0.6688 0.7717 0.1546 0.6898 0.6832 0.1391 0.7066 0.1637 0.1143 0.6939 0.1221 0.7668 0.1628 0.7373 0.6644 0.1568 0.6680 0.7441 0.6576 0.7135 0 1 0 2 0 3 0 4 4 5 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 16 27 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012761011 -1010.056932463277 8.73406 -8.26418 0.46988 7.06129 -8.06024 -0.99896 8.21059 -9.87931 -1.66872 2.00084 5.08572 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7401,-1.0343,-1.149;-2.0436,-.8729,-1.6686;-.1498,.2451,-1.0365;-.8749,-1.5896,.1514;.1022,-1.8286,-1.9973;-.2345,-2.7228,-2.111;3.1726,.8523,-1.7534;-.7072,2.6204,1.6605;2.2726,-1.9962,.7528;-1.3533,3.1558,.0323;-2.1226,2.5465,.0028;2.708,-2.1425,-.9366;3.1002,-1.2533,-1.0371;-.6969,2.7239,-.5235;1.8257,-2.0632,-1.3447;-.3717,2.1711,2.4632;.4394,1.7344,2.1502;3.6817,.5029,-1.0154;3.1453,.7356,-.2362;1.9967,-1.7846,1.6749;1.0632,-2.0192,1.6959;-2.1835,.1194,2.2575;-1.7224,-.5417,1.7278;-1.5159,.8287,2.3932;-3.4049,1.3116,.0872;-3.0561,.87,.8923;-3.1652,.7084,-.6251;1.7808,.8782,1.0821;1.8689,-.0513,1.3973;1.1271,.8061,.3731; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.8186981896 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 2.258e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.031 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7401,-1.0343,-1.149;-2.0436,-.8729,-1.6686;-.1498,.2451,-1.0365;-.8749,-1.5896,.1514;.1022,-1.8286,-1.9973;-.2345,-2.7228,-2.111;3.1726,.8523,-1.7534;-.7072,2.6204,1.6605;2.2726,-1.9962,.7528;-1.3533,3.1558,.0323;-2.1226,2.5465,.0028;2.708,-2.1425,-.9366;3.1002,-1.2533,-1.0371;-.6969,2.7239,-.5235;1.8257,-2.0632,-1.3447;-.3717,2.1711,2.4632;.4394,1.7344,2.1502;3.6817,.5029,-1.0154;3.1453,.7356,-.2362;1.9967,-1.7846,1.6749;1.0632,-2.0192,1.6959;-2.1835,.1194,2.2575;-1.7224,-.5417,1.7278;-1.5159,.8287,2.3932;-3.4049,1.3116,.0872;-3.0561,.87,.8923;-3.1652,.7084,-.6251;1.7808,.8782,1.0821;1.8689,-.0513,1.3973;1.1271,.8061,.3731; 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 2137 GEPOL Volume 1371.7799 GEPOL Surface-area 996.6118 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14969246 1059.81869819 -2069.96839065 -3527.79239384 1457.82400319 -0.12479174 -2014.07525420 1003.92556174 2.00619979 61.000041193002 61.000041193002 122.000082386003 -64.215631214267 -5.521395616520 -69.737026830787 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5058 -681.4259 -681.3131 -530.2034 -530.1206 -530.0145 -529.9845 -529.9703 -529.9045 -529.8054 -529.7976 -529.7728 -191.7044 -35.3140 -34.0835 -33.9433 -30.4102 -30.2669 -30.0283 -29.9600 -29.8594 -29.7921 -29.6397 -29.4170 -29.3853 -17.0950 -15.9299 -15.8713 -15.8313 -15.7636 -15.7181 -15.6395 -15.5953 -15.5716 -15.4748 -14.9006 -14.7566 -13.1514 -13.0290 -12.6713 -12.6026 -12.4958 -12.4708 -12.3445 -12.1913 -12.1706 -12.0864 -11.9548 -11.7867 -11.6821 -11.3011 -10.7658 -10.0677 -9.9693 -9.9198 -9.8912 -9.8831 -9.8179 -9.7529 -9.6607 -9.6458 2.6970 3.8728 4.2465 4.6030 5.0944 5.6527 6.2438 6.4623 6.8152 7.5890 7.7382 8.3135 8.5902 8.8050 8.9394 9.0147 9.2574 9.5295 9.6316 10.2929 10.5693 13.0403 13.6212 14.0196 15.2782 22.1578 22.5107 23.0650 23.7201 23.7606 24.0206 24.3079 24.8510 25.0169 25.3002 25.5711 25.7487 25.9904 26.1368 26.2271 26.6193 27.1650 27.3652 27.4011 27.5958 27.9799 28.1585 28.4547 28.9267 29.1240 29.3024 29.7100 30.2774 30.6057 30.8284 30.9115 31.3229 31.5514 31.8876 31.9206 32.1727 32.5450 32.6314 32.9272 33.0861 33.4313 33.4345 33.9013 34.1159 34.4966 34.6572 34.8565 35.7378 36.4793 37.0929 37.4385 37.6276 38.6396 39.1155 39.4065 39.8260 40.0774 40.6576 42.0508 43.0206 44.1780 45.2616 46.4605 46.8317 47.5634 47.7772 48.0399 48.1868 48.2819 48.3242 48.4061 48.4817 48.6011 48.6624 48.7324 48.7936 48.8314 48.9502 48.9904 49.1188 49.1580 49.2095 49.3095 49.3469 49.4022 49.4622 49.5537 49.6197 49.8851 50.0510 50.3639 50.5958 51.4911 51.8660 52.7074 52.7580 53.7290 54.0990 54.3849 54.7310 54.9662 55.5811 56.2463 57.4236 64.1066 65.5157 66.9589 67.2711 67.4936 67.7519 68.4305 68.9847 69.2021 69.6718 70.3619 70.4301 72.0764 73.2158 73.6542 73.8170 74.3653 74.5096 74.5436 74.9607 75.0898 75.2572 84.2098 87.3952 89.2117 89.3082 270.8820 687.4570 688.6000 692.5461 693.3726 693.5036 694.1228 695.1097 696.3628 696.5234 890.0121 890.8081 899.0487 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676804 -0.419283 -0.417237 -0.423923 -0.751389 0.469274 0.459136 0.446022 0.454723 -0.916580 0.452459 -0.945775 0.444568 0.451781 0.464275 -0.937917 0.447083 -0.901923 0.452864 -0.916826 0.454202 -0.932259 0.453569 0.449829 -0.923805 0.451597 0.458082 -0.916554 0.456834 0.460368 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3232 9.4193 9.4172 9.4239 8.7514 0.5307 0.5409 0.5540 0.5453 8.9166 0.5475 8.9458 0.5554 0.5482 0.5357 8.9379 0.5529 8.9019 0.5471 8.9168 0.5458 8.9323 0.5464 0.5502 8.9238 0.5484 0.5419 8.9166 0.5432 0.5396 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6768 -0.4193 -0.4172 -0.4239 -0.7514 0.4693 0.4591 0.4460 0.4547 -0.9166 0.4525 -0.9458 0.4446 0.4518 0.4643 -0.9379 0.4471 -0.9019 0.4529 -0.9168 0.4542 -0.9323 0.4536 0.4498 -0.9238 0.4516 0.4581 -0.9166 0.4568 0.4604 3.6951 0.9781 0.9855 0.9824 1.8804 0.7584 0.7740 0.8272 0.8223 1.6187 0.8235 1.5972 0.8284 0.7874 0.8061 1.6025 0.8213 1.6364 0.8173 1.6262 0.7869 1.6062 0.8026 0.8281 1.6185 0.8242 0.7940 1.6623 0.8199 0.8005 3.6951 0.9781 0.9855 0.9824 1.8804 0.7584 0.7740 0.8272 0.8223 1.6187 0.8235 1.5972 0.8284 0.7874 0.8061 1.6025 0.8213 1.6364 0.8173 1.6262 0.7869 1.6062 0.8026 0.8281 1.6185 0.8242 0.7940 1.6623 0.8199 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8941 0.8570 0.8585 0.9781 0.7480 0.1171 0.7748 0.1428 0.6851 0.1654 0.6567 0.6692 0.7716 0.1542 0.6899 0.6838 0.1391 0.7068 0.1635 0.1142 0.6938 0.1223 0.7667 0.1625 0.7373 0.6647 0.1566 0.6683 0.7440 0.6578 0.7134 0 1 0 2 0 3 0 4 4 5 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 16 27 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012761631 -1010.057045880988 8.72036 -8.24577 0.47460 7.03972 -8.03154 -0.99182 8.21048 -9.88529 -1.67481 2.00348 5.09244 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7381,-1.0316,-1.1497;-2.041,-.8693,-1.6705;-.1478,.2478,-1.0364;-.8739,-1.5871,.1504;.1041,-1.8262,-1.9976;-.2332,-2.7199,-2.1117;3.1767,.847,-1.7552;-.709,2.6221,1.6614;2.2727,-1.9956,.7535;-1.3576,3.156,.0346;-2.1257,2.5452,.0046;2.71,-2.1466,-.9362;3.1029,-1.2577,-1.0362;-.7013,2.7263,-.5223;1.8281,-2.0663,-1.3445;-.3711,2.1739,2.4633;.4387,1.7368,2.1485;3.683,.4975,-1.0146;3.1452,.7331,-.2369;1.9921,-1.7837,1.6741;1.0584,-2.0174,1.691;-2.1814,.1193,2.2589;-1.7202,-.5417,1.7296;-1.5146,.8295,2.3939;-3.4065,1.3082,.0887;-3.0571,.8677,.8938;-3.1671,.7046,-.6232;1.7815,.8793,1.0803;1.8675,-.0501,1.3958;1.1264,.8093,.3728; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.8722557672 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 2.258e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7381,-1.0316,-1.1497;-2.041,-.8693,-1.6705;-.1478,.2478,-1.0364;-.8739,-1.5871,.1504;.1041,-1.8262,-1.9976;-.2332,-2.7199,-2.1117;3.1767,.847,-1.7552;-.709,2.6221,1.6614;2.2727,-1.9956,.7535;-1.3576,3.156,.0346;-2.1257,2.5452,.0046;2.71,-2.1466,-.9362;3.1029,-1.2577,-1.0362;-.7013,2.7263,-.5223;1.8281,-2.0663,-1.3445;-.3711,2.1739,2.4633;.4387,1.7368,2.1485;3.683,.4975,-1.0146;3.1452,.7331,-.2369;1.9921,-1.7837,1.6741;1.0584,-2.0174,1.691;-2.1814,.1193,2.2589;-1.7202,-.5417,1.7296;-1.5146,.8295,2.3939;-3.4065,1.3082,.0887;-3.0571,.8677,.8938;-3.1671,.7046,-.6232;1.7815,.8793,1.0803;1.8675,-.0501,1.3958;1.1264,.8093,.3728; 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 2136 GEPOL Volume 1371.6523 GEPOL Surface-area 996.4178 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14970583 1059.87225577 -2070.02196160 -3527.89980692 1457.87784532 -0.12474840 -2014.07874321 1003.92903738 2.00619632 61.000037231922 61.000037231922 122.000074463844 -64.216072240559 -5.521422482911 -69.737494723471 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5104 -681.4251 -681.3121 -530.1978 -530.1216 -530.0162 -529.9880 -529.9689 -529.9051 -529.7990 -529.7947 -529.7713 -191.7037 -35.3154 -34.0850 -33.9437 -30.4097 -30.2688 -30.0248 -29.9603 -29.8622 -29.7944 -29.6400 -29.4186 -29.3871 -17.0965 -15.9314 -15.8742 -15.8327 -15.7624 -15.7209 -15.6397 -15.5963 -15.5727 -15.4776 -14.9017 -14.7580 -13.1510 -13.0295 -12.6708 -12.6043 -12.4963 -12.4690 -12.3427 -12.1912 -12.1706 -12.0873 -11.9553 -11.7882 -11.6817 -11.3013 -10.7653 -10.0669 -9.9683 -9.9216 -9.8907 -9.8838 -9.8184 -9.7527 -9.6614 -9.6451 2.6982 3.8726 4.2470 4.6042 5.0937 5.6549 6.2440 6.4634 6.8219 7.5931 7.7386 8.3165 8.5907 8.8078 8.9396 9.0144 9.2602 9.5280 9.6325 10.2901 10.5665 13.0385 13.6238 14.0183 15.2768 22.1616 22.5116 23.0683 23.7203 23.7605 24.0262 24.3120 24.8512 25.0166 25.3015 25.5735 25.7492 25.9888 26.1365 26.2269 26.6174 27.1652 27.3681 27.4000 27.5977 27.9798 28.1624 28.4535 28.9246 29.1249 29.2988 29.7128 30.2759 30.6086 30.8307 30.9096 31.3231 31.5524 31.8834 31.9214 32.1723 32.5370 32.6310 32.9239 33.0868 33.4302 33.4419 33.9008 34.1154 34.4967 34.6625 34.8608 35.7304 36.4806 37.1002 37.4411 37.6320 38.6384 39.1476 39.4172 39.8338 40.0817 40.6572 42.0551 43.0216 44.1829 45.2656 46.4624 46.8378 47.5653 47.7812 48.0386 48.1885 48.2830 48.3232 48.4037 48.4819 48.6009 48.6604 48.7327 48.7935 48.8310 48.9503 48.9913 49.1170 49.1574 49.2085 49.3066 49.3468 49.4010 49.4618 49.5500 49.6201 49.8866 50.0509 50.3647 50.5954 51.4890 51.8693 52.7110 52.7554 53.7290 54.1026 54.3894 54.7336 54.9640 55.5854 56.2417 57.4248 64.1117 65.5172 66.9574 67.2659 67.4988 67.7538 68.4242 68.9879 69.2093 69.6854 70.3647 70.4332 72.0818 73.2086 73.6598 73.8238 74.3656 74.5098 74.5484 74.9551 75.0860 75.2793 84.2153 87.3952 89.2142 89.3087 270.8887 687.4602 688.5990 692.5503 693.3782 693.5024 694.1227 695.1093 696.3582 696.5192 890.0132 890.8069 899.0452 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676573 -0.419310 -0.417102 -0.423914 -0.751191 0.469270 0.459132 0.446094 0.454598 -0.916474 0.452445 -0.945669 0.444611 0.451846 0.464033 -0.937910 0.446995 -0.902004 0.452920 -0.916834 0.454226 -0.932140 0.453532 0.449775 -0.923831 0.451562 0.458091 -0.916552 0.456824 0.460405 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3234 9.4193 9.4171 9.4239 8.7512 0.5307 0.5409 0.5539 0.5454 8.9165 0.5476 8.9457 0.5554 0.5482 0.5360 8.9379 0.5530 8.9020 0.5471 8.9168 0.5458 8.9321 0.5465 0.5502 8.9238 0.5484 0.5419 8.9166 0.5432 0.5396 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6766 -0.4193 -0.4171 -0.4239 -0.7512 0.4693 0.4591 0.4461 0.4546 -0.9165 0.4524 -0.9457 0.4446 0.4518 0.4640 -0.9379 0.4470 -0.9020 0.4529 -0.9168 0.4542 -0.9321 0.4535 0.4498 -0.9238 0.4516 0.4581 -0.9166 0.4568 0.4604 3.6953 0.9781 0.9858 0.9825 1.8806 0.7584 0.7740 0.8271 0.8225 1.6188 0.8235 1.5973 0.8284 0.7873 0.8063 1.6024 0.8213 1.6364 0.8173 1.6262 0.7870 1.6063 0.8027 0.8281 1.6184 0.8242 0.7941 1.6622 0.8199 0.8005 3.6953 0.9781 0.9858 0.9825 1.8806 0.7584 0.7740 0.8271 0.8225 1.6188 0.8235 1.5973 0.8284 0.7873 0.8063 1.6024 0.8213 1.6364 0.8173 1.6262 0.7870 1.6063 0.8027 0.8281 1.6184 0.8242 0.7941 1.6622 0.8199 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8939 0.8572 0.8582 0.9786 0.7479 0.1168 0.7747 0.1428 0.6850 0.1653 0.6570 0.6693 0.7716 0.1541 0.6897 0.6843 0.1393 0.7071 0.1633 0.1139 0.6935 0.1225 0.7664 0.1624 0.7374 0.6649 0.1564 0.6685 0.7439 0.6580 0.7133 0 1 0 2 0 3 0 4 4 5 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 16 27 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012762833 -1010.057041862118 8.70297 -8.23174 0.47123 7.01825 -8.00634 -0.98809 8.21411 -9.89370 -1.67959 2.00485 5.09592 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.736,-1.0286,-1.1512;-2.039,-.8665,-1.6715;-.1462,.251,-1.0379;-.8713,-1.5842,.1488;.106,-1.8232,-1.9992;-.2313,-2.717,-2.113;3.1793,.8414,-1.7555;-.7095,2.6235,1.6604;2.2685,-1.9978,.7527;-1.3637,3.1572,.0356;-2.1291,2.543,.0084;2.7119,-2.1499,-.9357;3.106,-1.2614,-1.0351;-.7071,2.7292,-.5222;1.8304,-2.0686,-1.3446;-.3723,2.1764,2.463;.4387,1.7405,2.1499;3.6857,.493,-1.0145;3.1461,.7259,-.2372;1.9887,-1.7825,1.6725;1.0543,-2.0133,1.6906;-2.1789,.1185,2.2603;-1.7172,-.5417,1.7305;-1.5138,.83,2.3956;-3.4081,1.3045,.0902;-3.0575,.8657,.8957;-3.1673,.701,-.6213;1.7817,.8806,1.0787;1.8658,-.0486,1.395;1.1267,.8122,.371; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.8757758569 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 2.258e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.056 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.736,-1.0286,-1.1512;-2.039,-.8665,-1.6715;-.1462,.251,-1.0379;-.8713,-1.5842,.1488;.106,-1.8232,-1.9992;-.2313,-2.717,-2.113;3.1793,.8414,-1.7555;-.7095,2.6235,1.6604;2.2685,-1.9978,.7527;-1.3637,3.1572,.0356;-2.1291,2.543,.0084;2.7119,-2.1499,-.9357;3.106,-1.2614,-1.0351;-.7071,2.7292,-.5222;1.8304,-2.0686,-1.3446;-.3723,2.1764,2.463;.4387,1.7405,2.1499;3.6857,.493,-1.0145;3.1461,.7259,-.2372;1.9887,-1.7825,1.6725;1.0543,-2.0133,1.6906;-2.1789,.1185,2.2603;-1.7172,-.5417,1.7305;-1.5138,.83,2.3956;-3.4081,1.3045,.0902;-3.0575,.8657,.8957;-3.1673,.701,-.6213;1.7817,.8806,1.0787;1.8658,-.0486,1.395;1.1267,.8122,.371; 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 2136 GEPOL Volume 1371.7757 GEPOL Surface-area 996.5255 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14969183 1059.87577586 -2070.02546769 -3527.90009835 1457.87463066 -0.12474751 -2014.07992102 1003.93022919 2.00619511 61.000036158545 61.000036158545 122.000072317091 -64.216325304482 -5.521421203053 -69.737746507535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5059 -681.4263 -681.3160 -530.1921 -530.1281 -530.0146 -529.9837 -529.9649 -529.9027 -529.8049 -529.7948 -529.7688 -191.7032 -35.3165 -34.0845 -33.9460 -30.4088 -30.2688 -30.0267 -29.9595 -29.8613 -29.7952 -29.6391 -29.4192 -29.3880 -17.0965 -15.9313 -15.8758 -15.8340 -15.7640 -15.7226 -15.6419 -15.5943 -15.5740 -15.4808 -14.9031 -14.7583 -13.1503 -13.0292 -12.6696 -12.6035 -12.4947 -12.4683 -12.3420 -12.1924 -12.1709 -12.0860 -11.9560 -11.7877 -11.6815 -11.3016 -10.7652 -10.0640 -9.9709 -9.9194 -9.8914 -9.8844 -9.8191 -9.7525 -9.6625 -9.6449 2.6983 3.8719 4.2468 4.6034 5.0949 5.6569 6.2426 6.4633 6.8264 7.5943 7.7371 8.3145 8.5928 8.8083 8.9419 9.0148 9.2606 9.5282 9.6324 10.2911 10.5644 13.0379 13.6233 14.0190 15.2766 22.1671 22.5155 23.0691 23.7217 23.7628 24.0268 24.3158 24.8506 25.0180 25.3025 25.5730 25.7514 25.9900 26.1351 26.2237 26.6136 27.1677 27.3694 27.4024 27.5998 27.9778 28.1630 28.4483 28.9204 29.1208 29.2929 29.7138 30.2760 30.6127 30.8312 30.9061 31.3244 31.5521 31.8797 31.9205 32.1662 32.5291 32.6312 32.9283 33.0866 33.4301 33.4480 33.9006 34.1184 34.4940 34.6672 34.8679 35.7243 36.4824 37.1080 37.4436 37.6350 38.6382 39.1592 39.4287 39.8331 40.0866 40.6612 42.0629 43.0245 44.1794 45.2666 46.4649 46.8437 47.5670 47.7887 48.0406 48.1887 48.2854 48.3223 48.4044 48.4848 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0.456807 0.460426 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3237 9.4192 9.4171 9.4239 8.7511 0.5307 0.5408 0.5538 0.5454 8.9164 0.5476 8.9456 0.5553 0.5481 0.5361 8.9378 0.5531 8.9021 0.5471 8.9169 0.5458 8.9321 0.5465 0.5503 8.9238 0.5484 0.5419 8.9166 0.5432 0.5396 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6763 -0.4192 -0.4171 -0.4239 -0.7511 0.4693 0.4592 0.4462 0.4546 -0.9164 0.4524 -0.9456 0.4447 0.4519 0.4639 -0.9378 0.4469 -0.9021 0.4529 -0.9169 0.4542 -0.9321 0.4535 0.4497 -0.9238 0.4516 0.4581 -0.9166 0.4568 0.4604 3.6956 0.9782 0.9859 0.9825 1.8807 0.7583 0.7740 0.8271 0.8225 1.6189 0.8236 1.5974 0.8283 0.7872 0.8064 1.6026 0.8213 1.6363 0.8173 1.6261 0.7871 1.6063 0.8027 0.8282 1.6184 0.8242 0.7941 1.6620 0.8199 0.8005 3.6956 0.9782 0.9859 0.9825 1.8807 0.7583 0.7740 0.8271 0.8225 1.6189 0.8236 1.5974 0.8283 0.7872 0.8064 1.6026 0.8213 1.6363 0.8173 1.6261 0.7871 1.6063 0.8027 0.8282 1.6184 0.8242 0.7941 1.6620 0.8199 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8938 0.8573 0.8581 0.9790 0.7479 0.1166 0.7747 0.1429 0.6850 0.1652 0.6571 0.6693 0.7716 0.1541 0.6896 0.6847 0.1394 0.7075 0.1632 0.1135 0.6934 0.1226 0.7663 0.1623 0.7374 0.6651 0.1563 0.6687 0.7437 0.6581 0.7132 0 1 0 2 0 3 0 4 4 5 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 16 27 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012763586 -1010.057026505143 8.68628 -8.21576 0.47052 6.99202 -7.98236 -0.99034 8.22968 -9.90326 -1.67358 2.00076 5.08552 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7344,-1.0256,-1.1531;-2.0375,-.8638,-1.6731;-.1448,.2541,-1.0397;-.8698,-1.5813,.1469;.1079,-1.82,-2.001;-.2291,-2.7141,-2.1143;3.1829,.8354,-1.7557;-.712,2.6247,1.6611;2.2674,-1.9976,.7541;-1.3693,3.1577,.0382;-2.1341,2.5428,.0094;2.7131,-2.1538,-.9341;3.1088,-1.2661,-1.0346;-.7122,2.732,-.5214;1.8322,-2.0714,-1.3439;-.3722,2.1791,2.4637;.4389,1.7438,2.1497;3.6873,.4867,-1.014;3.1478,.7228,-.2379;1.9837,-1.7816,1.6725;1.0489,-2.011,1.6864;-2.1762,.1182,2.2626;-1.7144,-.5415,1.7322;-1.5117,.8304,2.3971;-3.4094,1.3006,.0923;-3.0577,.862,.8974;-3.168,.6978,-.6197;1.7829,.8823,1.0766;1.8655,-.0469,1.3936;1.1274,.8146,.369; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.8403202099 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 2.258e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.259 sec Total time needed 0.278 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7344,-1.0256,-1.1531;-2.0375,-.8638,-1.6731;-.1448,.2541,-1.0397;-.8698,-1.5813,.1469;.1079,-1.82,-2.001;-.2291,-2.7141,-2.1143;3.1829,.8354,-1.7557;-.712,2.6247,1.6611;2.2674,-1.9976,.7541;-1.3693,3.1577,.0382;-2.1341,2.5428,.0094;2.7131,-2.1538,-.9341;3.1088,-1.2661,-1.0346;-.7122,2.732,-.5214;1.8322,-2.0714,-1.3439;-.3722,2.1791,2.4637;.4389,1.7438,2.1497;3.6873,.4867,-1.014;3.1478,.7228,-.2379;1.9837,-1.7816,1.6725;1.0489,-2.011,1.6864;-2.1762,.1182,2.2626;-1.7144,-.5415,1.7322;-1.5117,.8304,2.3971;-3.4094,1.3006,.0923;-3.0577,.862,.8974;-3.168,.6978,-.6197;1.7829,.8823,1.0766;1.8655,-.0469,1.3936;1.1274,.8146,.369; 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 2137 GEPOL Volume 1371.9271 GEPOL Surface-area 996.5556 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14968681 1059.84032021 -2069.99000702 -3527.83306945 1457.84306244 -0.12470416 -2014.07758984 1003.92790304 2.00619744 61.000034113743 61.000034113743 122.000068227487 -64.216116616832 -5.521386784788 -69.737503401620 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5107 -681.4261 -681.3129 -530.1897 -530.1322 -530.0137 -529.9860 -529.9688 -529.9024 -529.7949 -529.7928 -529.7695 -191.7034 -35.3170 -34.0861 -33.9451 -30.4073 -30.2679 -30.0298 -29.9569 -29.8606 -29.7927 -29.6381 -29.4176 -29.3861 -17.0967 -15.9302 -15.8739 -15.8326 -15.7661 -15.7230 -15.6402 -15.5939 -15.5742 -15.4775 -14.9027 -14.7586 -13.1499 -13.0287 -12.6692 -12.6036 -12.4960 -12.4673 -12.3425 -12.1922 -12.1701 -12.0857 -11.9556 -11.7883 -11.6809 -11.3017 -10.7658 -10.0639 -9.9703 -9.9210 -9.8911 -9.8836 -9.8178 -9.7517 -9.6604 -9.6442 2.6980 3.8718 4.2461 4.6024 5.0954 5.6574 6.2405 6.4614 6.8313 7.5944 7.7361 8.3135 8.5910 8.8085 8.9395 9.0117 9.2626 9.5265 9.6298 10.2871 10.5594 13.0369 13.6212 14.0183 15.2734 22.1693 22.5154 23.0696 23.7228 23.7628 24.0294 24.3190 24.8511 25.0179 25.3004 25.5741 25.7519 25.9884 26.1341 26.2220 26.6128 27.1673 27.3684 27.4041 27.5996 27.9759 28.1661 28.4477 28.9191 29.1234 29.2907 29.7140 30.2744 30.6140 30.8336 30.9018 31.3211 31.5500 31.8778 31.9221 32.1614 32.5221 32.6307 32.9258 33.0861 33.4271 33.4516 33.8986 34.1154 34.4916 34.6695 34.8688 35.7161 36.4829 37.1115 37.4461 37.6367 38.6356 39.1853 39.4369 39.8389 40.0879 40.6569 42.0678 43.0225 44.1789 45.2640 46.4694 46.8423 47.5683 47.7884 48.0404 48.1876 48.2849 48.3244 48.4044 48.4853 48.5998 48.6627 48.7304 48.7948 48.8316 48.9497 48.9922 49.1130 49.1585 49.2126 49.3033 49.3475 49.3988 49.4633 49.5468 49.6219 49.8906 50.0526 50.3643 50.5946 51.4787 51.8670 52.7150 52.7552 53.7279 54.1057 54.3907 54.7343 54.9537 55.5936 56.2306 57.4226 64.1131 65.5129 66.9547 67.2745 67.4959 67.7587 68.4212 68.9860 69.1938 69.6828 70.3610 70.4171 72.0835 73.2199 73.6564 73.8248 74.3493 74.4924 74.5544 74.9617 75.0814 75.2687 84.2207 87.3886 89.2140 89.3163 270.8931 687.4639 688.5902 692.5623 693.3826 693.5051 694.1180 695.0963 696.3511 696.5157 890.0124 890.8068 899.0392 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676328 -0.419194 -0.417054 -0.423844 -0.751030 0.469249 0.459185 0.446197 0.454478 -0.916358 0.452379 -0.945532 0.444743 0.451937 0.463668 -0.937670 0.446813 -0.902072 0.452908 -0.916920 0.454231 -0.932033 0.453491 0.449708 -0.923870 0.451554 0.458136 -0.916656 0.456776 0.460452 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3237 9.4192 9.4171 9.4238 8.7510 0.5308 0.5408 0.5538 0.5455 8.9164 0.5476 8.9455 0.5553 0.5481 0.5363 8.9377 0.5532 8.9021 0.5471 8.9169 0.5458 8.9320 0.5465 0.5503 8.9239 0.5484 0.5419 8.9167 0.5432 0.5395 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6763 -0.4192 -0.4171 -0.4238 -0.7510 0.4692 0.4592 0.4462 0.4545 -0.9164 0.4524 -0.9455 0.4447 0.4519 0.4637 -0.9377 0.4468 -0.9021 0.4529 -0.9169 0.4542 -0.9320 0.4535 0.4497 -0.9239 0.4516 0.4581 -0.9167 0.4568 0.4605 3.6956 0.9783 0.9859 0.9826 1.8807 0.7583 0.7739 0.8271 0.8226 1.6190 0.8236 1.5974 0.8283 0.7871 0.8066 1.6026 0.8214 1.6364 0.8174 1.6260 0.7872 1.6063 0.8027 0.8282 1.6184 0.8242 0.7942 1.6619 0.8199 0.8005 3.6956 0.9783 0.9859 0.9826 1.8807 0.7583 0.7739 0.8271 0.8226 1.6190 0.8236 1.5974 0.8283 0.7871 0.8066 1.6026 0.8214 1.6364 0.8174 1.6260 0.7872 1.6063 0.8027 0.8282 1.6184 0.8242 0.7942 1.6619 0.8199 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8937 0.8573 0.8579 0.9793 0.7479 0.1163 0.7747 0.1430 0.6848 0.1651 0.6573 0.6693 0.7716 0.1541 0.6894 0.6850 0.1396 0.7078 0.1632 0.1132 0.6933 0.1228 0.7661 0.1621 0.7375 0.6652 0.1562 0.6688 0.7436 0.6582 0.7132 0 1 0 2 0 3 0 4 4 5 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 16 27 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012762648 -1010.057018669852 8.67584 -8.20354 0.47230 6.96968 -7.95608 -0.98640 8.23899 -9.92099 -1.68200 2.00628 5.09957 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7337,-1.0238,-1.1546;-2.0365,-.8614,-1.6755;-.1436,.2558,-1.0408;-.8704,-1.5797,.1452;.1088,-1.8183,-2.0022;-.2287,-2.7121,-2.1161;3.1859,.8303,-1.7564;-.7134,2.6265,1.6616;2.2656,-1.9974,.7545;-1.3732,3.1579,.039;-2.1375,2.5423,.0101;2.7134,-2.1559,-.9334;3.1093,-1.2679,-1.0318;-.7156,2.733,-.5206;1.8328,-2.0722,-1.3437;-.3723,2.1801,2.4634;.438,1.7446,2.1479;3.6896,.4839,-1.0132;3.1487,.7213,-.2385;1.9815,-1.7812,1.6727;1.0465,-2.0097,1.6857;-2.1743,.1175,2.2637;-1.7109,-.5415,1.7338;-1.5113,.8312,2.398;-3.41,1.2978,.0936;-3.0573,.8612,.8994;-3.1669,.6945,-.6175;1.7843,.883,1.0755;1.8648,-.0466,1.392;1.128,.8169,.3683; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.7861033938 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 2.259e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.037 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7337,-1.0238,-1.1546;-2.0365,-.8614,-1.6755;-.1436,.2558,-1.0408;-.8704,-1.5797,.1452;.1088,-1.8183,-2.0022;-.2287,-2.7121,-2.1161;3.1859,.8303,-1.7564;-.7134,2.6265,1.6616;2.2656,-1.9974,.7545;-1.3732,3.1579,.039;-2.1375,2.5423,.0101;2.7134,-2.1559,-.9334;3.1093,-1.2679,-1.0318;-.7156,2.733,-.5206;1.8328,-2.0722,-1.3437;-.3723,2.1801,2.4634;.438,1.7446,2.1479;3.6896,.4839,-1.0132;3.1487,.7213,-.2385;1.9815,-1.7812,1.6727;1.0465,-2.0097,1.6857;-2.1743,.1175,2.2637;-1.7109,-.5415,1.7338;-1.5113,.8312,2.398;-3.41,1.2978,.0936;-3.0573,.8612,.8994;-3.1669,.6945,-.6175;1.7843,.883,1.0755;1.8648,-.0466,1.392;1.128,.8169,.3683; 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 2138 GEPOL Volume 1371.9953 GEPOL Surface-area 996.6117 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14969259 1059.78610339 -2069.93579598 -3527.71627281 1457.78047683 -0.12475624 -2014.07606691 1003.92637432 2.00619898 61.000034249358 61.000034249358 122.000068498717 -64.215919639092 -5.521359387616 -69.737279026708 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5054 -681.4263 -681.3179 -530.1953 -530.1206 -530.0127 -529.9842 -529.9672 -529.9035 -529.8092 -529.7937 -529.7705 -191.7046 -35.3166 -34.0849 -33.9467 -30.4074 -30.2679 -30.0277 -29.9576 -29.8600 -29.7943 -29.6382 -29.4185 -29.3874 -17.0965 -15.9299 -15.8742 -15.8320 -15.7642 -15.7221 -15.6387 -15.5935 -15.5733 -15.4812 -14.9029 -14.7578 -13.1499 -13.0293 -12.6690 -12.6039 -12.4956 -12.4662 -12.3417 -12.1937 -12.1711 -12.0873 -11.9569 -11.7876 -11.6820 -11.3023 -10.7668 -10.0635 -9.9695 -9.9202 -9.8905 -9.8840 -9.8195 -9.7528 -9.6629 -9.6451 2.6963 3.8714 4.2448 4.6013 5.0964 5.6578 6.2412 6.4585 6.8343 7.5967 7.7351 8.3118 8.5906 8.8090 8.9375 9.0104 9.2634 9.5263 9.6280 10.2825 10.5605 13.0358 13.6193 14.0183 15.2708 22.1715 22.5147 23.0703 23.7225 23.7605 24.0303 24.3166 24.8522 25.0181 25.2996 25.5760 25.7527 25.9904 26.1317 26.2203 26.6130 27.1706 27.3670 27.4038 27.6013 27.9768 28.1698 28.4472 28.9191 29.1237 29.2893 29.7122 30.2730 30.6148 30.8369 30.9007 31.3235 31.5460 31.8755 31.9216 32.1604 32.5191 32.6324 32.9256 33.0861 33.4232 33.4555 33.8990 34.1121 34.4902 34.6732 34.8675 35.7136 36.4833 37.1109 37.4464 37.6404 38.6368 39.1895 39.4403 39.8440 40.0868 40.6626 42.0724 43.0336 44.1810 45.2623 46.4677 46.8396 47.5711 47.7898 48.0397 48.1876 48.2844 48.3229 48.4028 48.4849 48.6002 48.6611 48.7321 48.7954 48.8321 48.9497 48.9927 49.1122 49.1570 49.2103 49.3050 49.3457 49.3991 49.4635 49.5474 49.6230 49.8911 50.0515 50.3623 50.5924 51.4771 51.8696 52.7143 52.7505 53.7239 54.1101 54.3879 54.7325 54.9542 55.5922 56.2290 57.4203 64.1095 65.5108 66.9535 67.2818 67.4919 67.7599 68.4248 68.9809 69.1865 69.6805 70.3602 70.4143 72.0819 73.2228 73.6587 73.8230 74.3478 74.4892 74.5506 74.9525 75.0753 75.2650 84.2169 87.3861 89.2108 89.3142 270.8904 687.4639 688.5923 692.5740 693.3822 693.5028 694.1136 695.0932 696.3438 696.5190 890.0123 890.8023 899.0366 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676394 -0.419206 -0.417072 -0.423846 -0.750998 0.469238 0.459150 0.446273 0.454440 -0.916358 0.452378 -0.945528 0.444800 0.451941 0.463536 -0.937623 0.446760 -0.902038 0.452889 -0.916912 0.454231 -0.931985 0.453448 0.449714 -0.923935 0.451514 0.458190 -0.916654 0.456765 0.460493 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3236 9.4192 9.4171 9.4238 8.7510 0.5308 0.5408 0.5537 0.5456 8.9164 0.5476 8.9455 0.5552 0.5481 0.5365 8.9376 0.5532 8.9020 0.5471 8.9169 0.5458 8.9320 0.5466 0.5503 8.9239 0.5485 0.5418 8.9167 0.5432 0.5395 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6764 -0.4192 -0.4171 -0.4238 -0.7510 0.4692 0.4592 0.4463 0.4544 -0.9164 0.4524 -0.9455 0.4448 0.4519 0.4635 -0.9376 0.4468 -0.9020 0.4529 -0.9169 0.4542 -0.9320 0.4534 0.4497 -0.9239 0.4515 0.4582 -0.9167 0.4568 0.4605 3.6955 0.9783 0.9859 0.9826 1.8808 0.7583 0.7740 0.8270 0.8226 1.6190 0.8236 1.5974 0.8282 0.7871 0.8067 1.6027 0.8214 1.6365 0.8175 1.6260 0.7872 1.6063 0.8027 0.8282 1.6184 0.8242 0.7942 1.6619 0.8199 0.8005 3.6955 0.9783 0.9859 0.9826 1.8808 0.7583 0.7740 0.8270 0.8226 1.6190 0.8236 1.5974 0.8282 0.7871 0.8067 1.6027 0.8214 1.6365 0.8175 1.6260 0.7872 1.6063 0.8027 0.8282 1.6184 0.8242 0.7942 1.6619 0.8199 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8934 0.8573 0.8579 0.9794 0.7479 0.1162 0.7747 0.1430 0.6847 0.1650 0.6574 0.6693 0.7716 0.1542 0.6892 0.6853 0.1397 0.7080 0.1631 0.1130 0.6932 0.1230 0.7660 0.1620 0.7376 0.6652 0.1561 0.6688 0.7434 0.6583 0.7132 0 1 0 2 0 3 0 4 4 5 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 16 27 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012762652 -1010.057027489294 8.66919 -8.19978 0.46942 6.95687 -7.93934 -0.98247 8.25295 -9.93363 -1.68068 2.00257 5.09013 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7337,-1.0238,-1.1546;-2.0365,-.8614,-1.6755;-.1436,.2558,-1.0408;-.8704,-1.5797,.1452;.1088,-1.8183,-2.0022;-.2287,-2.7121,-2.1161;3.1859,.8303,-1.7564;-.7134,2.6265,1.6616;2.2656,-1.9974,.7545;-1.3732,3.1579,.039;-2.1375,2.5423,.0101;2.7134,-2.1559,-.9334;3.1093,-1.2679,-1.0318;-.7156,2.733,-.5206;1.8328,-2.0722,-1.3437;-.3723,2.1801,2.4634;.438,1.7446,2.1479;3.6896,.4839,-1.0132;3.1487,.7213,-.2385;1.9815,-1.7812,1.6727;1.0465,-2.0097,1.6857;-2.1743,.1175,2.2637;-1.7109,-.5415,1.7338;-1.5113,.8312,2.398;-3.41,1.2978,.0936;-3.0573,.8612,.8994;-3.1669,.6945,-.6175;1.7843,.883,1.0755;1.8648,-.0466,1.392;1.128,.8169,.3683; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.7861033938 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 2.259e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.058 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7337,-1.0238,-1.1546;-2.0365,-.8614,-1.6755;-.1436,.2558,-1.0408;-.8704,-1.5797,.1452;.1088,-1.8183,-2.0022;-.2287,-2.7121,-2.1161;3.1859,.8303,-1.7564;-.7134,2.6265,1.6616;2.2656,-1.9974,.7545;-1.3732,3.1579,.039;-2.1375,2.5423,.0101;2.7134,-2.1559,-.9334;3.1093,-1.2679,-1.0318;-.7156,2.733,-.5206;1.8328,-2.0722,-1.3437;-.3723,2.1801,2.4634;.438,1.7446,2.1479;3.6896,.4839,-1.0132;3.1487,.7213,-.2385;1.9815,-1.7812,1.6727;1.0465,-2.0097,1.6857;-2.1743,.1175,2.2637;-1.7109,-.5415,1.7338;-1.5113,.8312,2.398;-3.41,1.2978,.0936;-3.0573,.8612,.8994;-3.1669,.6945,-.6175;1.7843,.883,1.0755;1.8648,-.0466,1.392;1.128,.8169,.3683; 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 2138 GEPOL Volume 1371.9953 GEPOL Surface-area 996.6117 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14972742 1059.78610339 -2069.93583082 -3527.71692230 1457.78109148 -0.12474573 -2014.07665810 1003.92693068 2.00619846 61.000034268808 61.000034268808 122.000068537616 -64.215872593454 -5.521357522415 -69.737230115869 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5105 -681.4267 -681.3138 -530.1931 -530.1305 -530.0142 -529.9858 -529.9698 -529.9034 -529.8002 -529.7952 -529.7705 -191.7048 -35.3169 -34.0860 -33.9459 -30.4078 -30.2681 -30.0296 -29.9575 -29.8605 -29.7936 -29.6384 -29.4183 -29.3870 -17.0968 -15.9303 -15.8740 -15.8325 -15.7655 -15.7221 -15.6388 -15.5940 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0.456733 0.460508 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3236 9.4192 9.4171 9.4238 8.7510 0.5308 0.5408 0.5537 0.5456 8.9164 0.5476 8.9455 0.5552 0.5480 0.5365 8.9375 0.5533 8.9021 0.5471 8.9169 0.5458 8.9320 0.5466 0.5503 8.9240 0.5485 0.5418 8.9166 0.5433 0.5395 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6764 -0.4192 -0.4171 -0.4238 -0.7510 0.4692 0.4592 0.4463 0.4544 -0.9164 0.4524 -0.9455 0.4448 0.4520 0.4635 -0.9375 0.4467 -0.9021 0.4529 -0.9169 0.4542 -0.9320 0.4534 0.4497 -0.9240 0.4515 0.4582 -0.9166 0.4567 0.4605 3.6955 0.9783 0.9858 0.9826 1.8808 0.7583 0.7739 0.8270 0.8227 1.6190 0.8236 1.5974 0.8282 0.7871 0.8067 1.6027 0.8215 1.6364 0.8175 1.6260 0.7872 1.6063 0.8027 0.8282 1.6183 0.8242 0.7942 1.6619 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