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:-1.5925,-1.3539,.1759;-2.4147,-.356,.7134;-.3845,-1.3538,.9406;-2.2033,-2.6038,.3385;-1.317,-1.0669,-1.2146;-1.3749,-1.8506,-1.77;1.5903,1.2065,2.2805;-1.7673,2.2337,-.8978;4.0826,-.366,-1.5098;1.1652,.2742,-2.1612;1.1956,1.0543,-1.554;1.2224,2.3554,-.4596;1.6544,1.981,.3402;.4187,-.2516,-1.8378;.2783,2.4558,-.2285;-1.5373,2.6101,-.0207;-1.7511,1.8933,.5849;2.4096,1.2828,1.7576;2.588,.3584,1.4829;3.4205,-1.0585,-1.5891;2.5945,-.5811,-1.8497;-.0989,.8639,2.9705;-.2822,.1366,2.3634;-.5829,1.6079,2.5979;-2.061,1.3266,-2.3996;-1.8947,.4397,-2.0195;-1.2474,1.5286,-2.8728;2.6782,-1.3701,1.0141;2.9704,-1.3032,.0767;1.7245,-1.4976,.9589; 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 1054.4095647023 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 2.157e-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:-1.5925,-1.3539,.1759;-2.4147,-.356,.7134;-.3845,-1.3538,.9406;-2.2033,-2.6038,.3385;-1.317,-1.0669,-1.2146;-1.3749,-1.8506,-1.77;1.5903,1.2065,2.2805;-1.7673,2.2337,-.8978;4.0826,-.366,-1.5098;1.1652,.2742,-2.1612;1.1956,1.0543,-1.554;1.2224,2.3554,-.4596;1.6544,1.981,.3402;.4187,-.2516,-1.8378;.2783,2.4558,-.2285;-1.5373,2.6101,-.0207;-1.7511,1.8933,.5849;2.4096,1.2828,1.7576;2.588,.3584,1.4829;3.4205,-1.0585,-1.5891;2.5945,-.5811,-1.8497;-.0989,.8639,2.9705;-.2822,.1366,2.3634;-.5829,1.6079,2.5979;-2.061,1.3266,-2.3996;-1.8947,.4397,-2.0195;-1.2474,1.5286,-2.8728;2.6782,-1.3701,1.0141;2.9704,-1.3032,.0767;1.7245,-1.4976,.9589; 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 2142 GEPOL Volume 1381.5516 GEPOL Surface-area 1018.8807 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14479647 1054.40956470 -2064.55436117 -3517.42005944 1452.86569827 -0.12997930 -2014.11644075 1003.97164428 2.00614873 61.000043746878 61.000043746878 122.000087493757 -64.226407334206 -5.523006290076 -69.749413624282 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 -681.4951 -681.3215 -681.2615 -530.3234 -530.0971 -529.9746 -529.9631 -529.9247 -529.8633 -529.7906 -529.6717 -529.5987 -191.7195 -35.3116 -33.9982 -33.9910 -30.3406 -30.2684 -30.1642 -29.8869 -29.8457 -29.7540 -29.5842 -29.3871 -29.1829 -17.0983 -16.0435 -15.9531 -15.7759 -15.7559 -15.7074 -15.6290 -15.5366 -15.5006 -15.4612 -14.9205 -14.7971 -13.2527 -12.8426 -12.8017 -12.7073 -12.6053 -12.4922 -12.1750 -12.1360 -12.0414 -11.9517 -11.8535 -11.6671 -11.6220 -11.2654 -10.6994 -10.1120 -9.9856 -9.8857 -9.8419 -9.8340 -9.7886 -9.6745 -9.6183 -9.5493 2.5717 3.7883 4.0692 4.7424 5.2930 5.8758 6.2452 6.5910 6.7877 7.3031 7.4788 7.7389 8.6019 8.7284 8.9349 9.2583 9.3145 9.6453 10.0827 10.1928 10.9794 13.0435 13.1859 14.4347 15.4247 22.1517 22.6577 22.9094 23.3028 23.7004 24.1535 24.5781 24.9730 25.0809 25.2976 25.6505 25.7429 26.1093 26.1654 26.3912 26.5574 26.7282 27.2867 27.7861 27.9099 28.2895 28.3764 28.4864 28.7156 28.9014 29.2831 29.6320 30.1807 30.6313 30.9389 31.3017 31.4243 31.7280 31.7998 31.9229 32.3123 32.4294 32.8382 32.9415 33.1157 33.2257 33.6551 34.1137 34.5837 34.7464 35.1540 35.2091 35.4608 35.9826 36.4572 36.8052 37.1730 37.4930 37.6127 37.8657 38.7627 40.5214 41.2332 42.1821 42.5050 43.6813 44.9851 46.0519 46.3226 47.6522 47.9896 48.1922 48.2528 48.3778 48.4516 48.4667 48.5827 48.6501 48.7084 48.7443 48.8359 48.9361 48.9823 49.0346 49.1044 49.1925 49.2416 49.3048 49.4143 49.5663 49.5683 49.6194 49.6769 50.2016 50.9185 51.2375 51.2890 51.4718 51.6775 52.3241 52.9615 53.2470 53.8295 54.2668 54.6329 54.7355 55.3714 55.9512 56.8922 63.3310 64.7149 66.2332 66.8171 68.1828 68.4114 68.8266 68.9674 69.2457 69.8143 70.4361 71.6562 71.8596 73.0455 73.5203 74.4407 74.7457 75.0886 75.1917 75.7221 75.9592 76.1153 84.5502 87.4003 88.8310 89.3023 270.9842 688.9575 689.2720 690.2820 692.2526 694.6386 694.9380 695.7437 695.9726 697.2107 889.8821 890.8718 898.4814 -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 0.698232 -0.414214 -0.426288 -0.411734 -0.756515 0.477034 0.445276 0.452771 0.455339 -0.947309 0.453753 -0.958162 0.447384 0.454058 0.443831 -0.923127 0.454726 -0.947303 0.444878 -0.920334 0.460239 -0.894532 0.464637 0.466570 -0.911572 0.472120 0.453824 -0.931825 0.452854 0.445388 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 4.3018 9.4142 9.4263 9.4117 8.7565 0.5230 0.5547 0.5472 0.5447 8.9473 0.5462 8.9582 0.5526 0.5459 0.5562 8.9231 0.5453 8.9473 0.5551 8.9203 0.5398 8.8945 0.5354 0.5334 8.9116 0.5279 0.5462 8.9318 0.5471 0.5546 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 0.6982 -0.4142 -0.4263 -0.4117 -0.7565 0.4770 0.4453 0.4528 0.4553 -0.9473 0.4538 -0.9582 0.4474 0.4541 0.4438 -0.9231 0.4547 -0.9473 0.4449 -0.9203 0.4602 -0.8945 0.4646 0.4666 -0.9116 0.4721 0.4538 -0.9318 0.4529 0.4454 3.6590 0.9803 0.9805 0.9859 1.8953 0.7542 0.8245 0.8227 0.7766 1.5969 0.8255 1.5755 0.8317 0.8092 0.8300 1.6128 0.7933 1.5905 0.8309 1.6202 0.8166 1.6470 0.7953 0.7707 1.6349 0.7966 0.7853 1.6022 0.8245 0.8090 3.6590 0.9803 0.9805 0.9859 1.8953 0.7542 0.8245 0.8227 0.7766 1.5969 0.8255 1.5755 0.8317 0.8092 0.8300 1.6128 0.7933 1.5905 0.8309 1.6202 0.8166 1.6470 0.7953 0.7707 1.6349 0.7966 0.7853 1.6022 0.8245 0.8090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9068 0.8232 0.9519 0.9099 0.7428 0.1144 0.6967 0.1287 0.6709 0.1531 0.7777 0.6459 0.7151 0.1681 0.1777 0.6630 0.6851 0.1673 0.1432 0.7526 0.6787 0.1533 0.6465 0.1637 0.7214 0.7638 0.6752 0.7698 0.6619 0.7478 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 21 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012719915 -1010.054558964434 15.92355 -16.29931 -0.37576 13.80275 -13.90501 -0.10226 -5.74861 4.53671 -1.21190 1.27294 3.23555 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:-1.5871,-1.3486,.1759;-2.4063,-.346,.7133;-.3776,-1.3466,.9381;-2.2001,-2.5952,.3443;-1.3145,-1.0667,-1.2163;-1.3701,-1.8512,-1.7699;1.5904,1.2064,2.2847;-1.7712,2.2255,-.899;4.0851,-.3705,-1.5156;1.1596,.273,-2.1632;1.189,1.0533,-1.5562;1.2217,2.3529,-.4607;1.6536,1.9784,.339;.4127,-.2521,-1.8388;.2781,2.4549,-.2278;-1.5387,2.6063,-.0249;-1.7525,1.8942,.5863;2.4086,1.2817,1.7597;2.5856,.3571,1.4861;3.4153,-1.0578,-1.5863;2.5934,-.573,-1.8446;-.0966,.8609,2.9776;-.2797,.1329,2.3711;-.5837,1.6029,2.6059;-2.0633,1.3266,-2.408;-1.8896,.4416,-2.0296;-1.2513,1.5327,-2.8821;2.6771,-1.3712,1.0153;2.9706,-1.3043,.079;1.7244,-1.5023,.9574; 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 1054.8474070368 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 2.158e-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 0.019 sec Total time needed 0.029 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:-1.5871,-1.3486,.1759;-2.4063,-.346,.7133;-.3776,-1.3466,.9381;-2.2001,-2.5952,.3443;-1.3145,-1.0667,-1.2163;-1.3701,-1.8512,-1.7699;1.5904,1.2064,2.2847;-1.7712,2.2255,-.899;4.0851,-.3705,-1.5156;1.1596,.273,-2.1632;1.189,1.0533,-1.5562;1.2217,2.3529,-.4607;1.6536,1.9784,.339;.4127,-.2521,-1.8388;.2781,2.4549,-.2278;-1.5387,2.6063,-.0249;-1.7525,1.8942,.5863;2.4086,1.2817,1.7597;2.5856,.3571,1.4861;3.4153,-1.0578,-1.5863;2.5934,-.573,-1.8446;-.0966,.8609,2.9776;-.2797,.1329,2.3711;-.5837,1.6029,2.6059;-2.0633,1.3266,-2.408;-1.8896,.4416,-2.0296;-1.2513,1.5327,-2.8821;2.6771,-1.3712,1.0153;2.9706,-1.3043,.079;1.7244,-1.5023,.9574; 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 2140 GEPOL Volume 1381.2062 GEPOL Surface-area 1018.0998 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14487544 1054.84740704 -2064.99228248 -3518.32648855 1453.33420608 -0.12994854 -2014.12099966 1003.97612422 2.00614432 61.000041179781 61.000041179781 122.000082359562 -64.227152536799 -5.523087627235 -69.750240164034 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 -681.4993 -681.3143 -681.2722 -530.3221 -530.1023 -529.9754 -529.9580 -529.9147 -529.8565 -529.7849 -529.6682 -529.6024 -191.7240 -35.3133 -34.0045 -33.9886 -30.3414 -30.2734 -30.1633 -29.8887 -29.8473 -29.7524 -29.5896 -29.3847 -29.1840 -17.1040 -16.0430 -15.9528 -15.7787 -15.7483 -15.7073 -15.6238 -15.5379 -15.5002 -15.4630 -14.9200 -14.7999 -13.2537 -12.8451 -12.8048 -12.7089 -12.6060 -12.4943 -12.1788 -12.1344 -12.0383 -11.9520 -11.8579 -11.6624 -11.6219 -11.2666 -10.7036 -10.1113 -9.9909 -9.8806 -9.8440 -9.8354 -9.7878 -9.6738 -9.6164 -9.5496 2.5785 3.7919 4.0733 4.7443 5.2903 5.8726 6.2459 6.6018 6.7899 7.3059 7.4847 7.7359 8.6086 8.7341 8.9394 9.2661 9.3303 9.6534 10.0792 10.2006 10.9641 13.0359 13.1839 14.4420 15.3997 22.1592 22.6558 22.9031 23.3089 23.7009 24.1685 24.5791 24.9737 25.0789 25.2976 25.6573 25.7464 26.1165 26.1655 26.4080 26.5576 26.7284 27.2931 27.7905 27.9136 28.2907 28.3888 28.4746 28.7306 28.9016 29.2801 29.6365 30.1858 30.6409 30.9435 31.3017 31.4232 31.7379 31.8177 31.9343 32.3162 32.4252 32.8405 32.9455 33.1292 33.2215 33.6605 34.1121 34.5868 34.7367 35.1458 35.2010 35.4640 35.9708 36.4570 36.8143 37.1665 37.4903 37.6169 37.8677 38.7772 40.5312 41.2240 42.1745 42.5258 43.6673 44.9743 46.0592 46.3258 47.6393 47.9862 48.1970 48.2569 48.3769 48.4459 48.4664 48.5786 48.6508 48.7083 48.7418 48.8355 48.9362 48.9855 49.0371 49.1120 49.1909 49.2389 49.3069 49.4154 49.5604 49.5626 49.6172 49.6727 50.2042 50.9195 51.2259 51.3051 51.4849 51.6624 52.3406 52.9635 53.2560 53.8638 54.2730 54.6510 54.7454 55.3795 55.9649 56.9016 63.3307 64.7126 66.2199 66.8123 68.2017 68.4371 68.8484 68.9666 69.2436 69.8642 70.4519 71.6545 71.8487 73.0539 73.5374 74.4211 74.7658 75.1115 75.2243 75.7274 75.9270 76.1246 84.5434 87.3964 88.8262 89.2981 270.9824 688.9724 689.2863 690.2942 692.2461 694.6457 694.9450 695.7656 695.9952 697.2085 889.8790 890.8672 898.4686 -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 0.698499 -0.415340 -0.426202 -0.410619 -0.756495 0.477089 0.445247 0.452641 0.455348 -0.947808 0.453683 -0.957958 0.447319 0.454244 0.443943 -0.923274 0.454883 -0.947390 0.444830 -0.920242 0.460095 -0.894534 0.464649 0.466582 -0.911234 0.471931 0.453937 -0.932229 0.452971 0.445434 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 4.3015 9.4153 9.4262 9.4106 8.7565 0.5229 0.5548 0.5474 0.5447 8.9478 0.5463 8.9580 0.5527 0.5458 0.5561 8.9233 0.5451 8.9474 0.5552 8.9202 0.5399 8.8945 0.5354 0.5334 8.9112 0.5281 0.5461 8.9322 0.5470 0.5546 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 0.6985 -0.4153 -0.4262 -0.4106 -0.7565 0.4771 0.4452 0.4526 0.4553 -0.9478 0.4537 -0.9580 0.4473 0.4542 0.4439 -0.9233 0.4549 -0.9474 0.4448 -0.9202 0.4601 -0.8945 0.4646 0.4666 -0.9112 0.4719 0.4539 -0.9322 0.4530 0.4454 3.6585 0.9789 0.9808 0.9875 1.8953 0.7542 0.8245 0.8229 0.7765 1.5963 0.8254 1.5758 0.8318 0.8093 0.8299 1.6126 0.7933 1.5904 0.8310 1.6201 0.8168 1.6470 0.7952 0.7706 1.6352 0.7968 0.7851 1.6018 0.8245 0.8090 3.6585 0.9789 0.9808 0.9875 1.8953 0.7542 0.8245 0.8229 0.7765 1.5963 0.8254 1.5758 0.8318 0.8093 0.8299 1.6126 0.7933 1.5904 0.8310 1.6201 0.8168 1.6470 0.7952 0.7706 1.6352 0.7968 0.7851 1.6018 0.8245 0.8090 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9046 0.8228 0.9535 0.9099 0.7427 0.1137 0.6968 0.1287 0.6712 0.1528 0.7778 0.6460 0.7143 0.1682 0.1777 0.6634 0.6851 0.1669 0.1431 0.7522 0.6788 0.1532 0.6465 0.1637 0.7214 0.7639 0.6760 0.7700 0.6619 0.7475 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 21 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012724260 -1010.054547913986 15.88002 -16.25229 -0.37227 13.73793 -13.84970 -0.11177 -5.75098 4.54175 -1.20923 1.27017 3.22850 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:-1.5712,-1.3327,.176;-2.3818,-.3183,.7129;-.3582,-1.3297,.9322;-2.1918,-2.5707,.358;-1.3059,-1.0629,-1.22;-1.3564,-1.8502,-1.7692;1.5889,1.2035,2.2936;-1.7717,2.2167,-.9057;4.0772,-.3648,-1.5227;1.1486,.2707,-2.1675;1.18,1.0497,-1.5592;1.2181,2.3472,-.4615;1.6482,1.9726,.3388;.3983,-.2504,-1.8427;.2742,2.4483,-.2283;-1.5447,2.5969,-.0306;-1.7554,1.8847,.5814;2.4056,1.278,1.7658;2.5805,.3535,1.4917;3.409,-1.0559,-1.582;2.5832,-.5762,-1.8361;-.093,.8533,2.9978;-.272,.123,2.3925;-.5844,1.5909,2.6239;-2.0691,1.3292,-2.4282;-1.8875,.4465,-2.0527;-1.2597,1.5373,-2.906;2.6782,-1.3764,1.0179;2.9698,-1.3075,.0818;1.7263,-1.5105,.9591; 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 1055.8915645119 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 2.158e-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 0.015 sec Total time needed 0.026 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:-1.5712,-1.3327,.176;-2.3818,-.3183,.7129;-.3582,-1.3297,.9322;-2.1918,-2.5707,.358;-1.3059,-1.0629,-1.22;-1.3564,-1.8502,-1.7692;1.5889,1.2035,2.2936;-1.7717,2.2167,-.9057;4.0772,-.3648,-1.5227;1.1486,.2707,-2.1675;1.18,1.0497,-1.5592;1.2181,2.3472,-.4615;1.6482,1.9726,.3388;.3983,-.2504,-1.8427;.2742,2.4483,-.2283;-1.5447,2.5969,-.0306;-1.7554,1.8847,.5814;2.4056,1.278,1.7658;2.5805,.3535,1.4917;3.409,-1.0559,-1.582;2.5832,-.5762,-1.8361;-.093,.8533,2.9978;-.272,.123,2.3925;-.5844,1.5909,2.6239;-2.0691,1.3292,-2.4282;-1.8875,.4465,-2.0527;-1.2597,1.5373,-2.906;2.6782,-1.3764,1.0179;2.9698,-1.3075,.0818;1.7263,-1.5105,.9591; 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 2139 GEPOL Volume 1380.0638 GEPOL Surface-area 1015.9608 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14517188 1055.89156451 -2066.03673639 -3520.43158578 1454.39484938 -0.12983907 -2014.12140678 1003.97623490 2.00614450 61.000031728849 61.000031728849 122.000063457699 -64.227219022584 -5.523134381845 -69.750353404429 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 -681.5070 -681.3160 -681.2862 -530.3224 -530.1076 -529.9756 -529.9524 -529.9207 -529.8441 -529.7725 -529.6670 -529.6099 -191.7370 -35.3221 -34.0275 -33.9823 -30.3418 -30.2780 -30.1617 -29.8921 -29.8458 -29.7517 -29.5964 -29.3807 -29.1864 -17.1191 -16.0403 -15.9489 -15.7835 -15.7456 -15.7140 -15.6089 -15.5391 -15.4975 -15.4638 -14.9223 -14.8087 -13.2567 -12.8506 -12.8126 -12.7091 -12.6088 -12.4967 -12.1862 -12.1349 -12.0423 -11.9567 -11.8679 -11.6563 -11.6233 -11.2725 -10.7089 -10.1110 -9.9952 -9.8780 -9.8494 -9.8379 -9.7832 -9.6712 -9.6163 -9.5535 2.5936 3.8036 4.0760 4.7469 5.2898 5.8642 6.2451 6.6200 6.7915 7.3095 7.4996 7.7219 8.6157 8.7277 8.9473 9.2791 9.3402 9.6720 10.0646 10.2009 10.9355 13.0223 13.1776 14.4575 15.3512 22.1583 22.6558 22.9018 23.3082 23.7034 24.1919 24.5867 24.9790 25.0708 25.3023 25.6670 25.7544 26.1306 26.1683 26.4508 26.5553 26.7348 27.3104 27.7932 27.9207 28.2891 28.4158 28.4411 28.7411 28.9100 29.2753 29.6414 30.1942 30.6548 30.9437 31.3004 31.4122 31.7443 31.8578 31.9652 32.2994 32.4167 32.8415 32.9499 33.1396 33.2078 33.6603 34.1075 34.5935 34.7085 35.1324 35.1777 35.4783 35.9753 36.4820 36.8360 37.1748 37.4889 37.6280 37.8873 38.7996 40.5872 41.2398 42.2067 42.6685 43.6575 44.9582 46.0716 46.3322 47.6250 47.9844 48.1939 48.2576 48.3785 48.4439 48.4618 48.5754 48.6523 48.7109 48.7370 48.8388 48.9446 48.9931 49.0384 49.1169 49.1888 49.2341 49.3133 49.4193 49.5473 49.5662 49.6143 49.6665 50.1939 50.9078 51.1932 51.3344 51.4993 51.6341 52.3791 52.9760 53.2697 53.9475 54.3003 54.6745 54.7683 55.3981 55.9962 56.9265 63.3374 64.7125 66.1882 66.7801 68.1729 68.4358 68.8636 68.9191 69.2255 69.9448 70.4716 71.6545 71.8257 73.0558 73.5548 74.3825 74.7553 75.0938 75.2289 75.7305 75.8649 76.1460 84.5354 87.3852 88.8278 89.2853 270.9806 689.0010 689.2917 690.3049 692.2199 694.6566 694.9202 695.7706 696.0224 697.2051 889.8709 890.8592 898.4467 -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 0.698912 -0.417723 -0.425812 -0.407868 -0.756133 0.477276 0.445029 0.452112 0.455432 -0.949295 0.453264 -0.957262 0.447124 0.454888 0.443992 -0.923857 0.455401 -0.947314 0.444513 -0.920112 0.459766 -0.894422 0.464678 0.466542 -0.910123 0.471214 0.454120 -0.932953 0.453068 0.445543 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 4.3011 9.4177 9.4258 9.4079 8.7561 0.5227 0.5550 0.5479 0.5446 8.9493 0.5467 8.9573 0.5529 0.5451 0.5560 8.9239 0.5446 8.9473 0.5555 8.9201 0.5402 8.8944 0.5353 0.5335 8.9101 0.5288 0.5459 8.9330 0.5469 0.5545 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 0.6989 -0.4177 -0.4258 -0.4079 -0.7561 0.4773 0.4450 0.4521 0.4554 -0.9493 0.4533 -0.9573 0.4471 0.4549 0.4440 -0.9239 0.4554 -0.9473 0.4445 -0.9201 0.4598 -0.8944 0.4647 0.4665 -0.9101 0.4712 0.4541 -0.9330 0.4531 0.4455 3.6576 0.9763 0.9816 0.9912 1.8959 0.7539 0.8248 0.8233 0.7765 1.5950 0.8257 1.5766 0.8318 0.8093 0.8297 1.6121 0.7940 1.5900 0.8313 1.6201 0.8173 1.6472 0.7951 0.7704 1.6360 0.7971 0.7847 1.6011 0.8244 0.8093 3.6576 0.9763 0.9816 0.9912 1.8959 0.7539 0.8248 0.8233 0.7765 1.5950 0.8257 1.5766 0.8318 0.8093 0.8297 1.6121 0.7940 1.5900 0.8313 1.6201 0.8173 1.6472 0.7951 0.7704 1.6360 0.7971 0.7847 1.6011 0.8244 0.8093 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8985 0.8222 0.9575 0.9101 0.7424 0.1116 0.6971 0.1287 0.6728 0.1515 0.7778 0.6467 0.7117 0.1684 0.1773 0.6646 0.6852 0.1660 0.1429 0.7500 0.6794 0.1529 0.6467 0.1635 0.7215 0.7642 0.6785 0.7703 0.6622 0.7466 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 21 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012741428 -1010.054551909229 15.73510 -16.12731 -0.39221 13.55040 -13.70079 -0.15039 -5.76958 4.55135 -1.21823 1.28862 3.27541 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:-1.5297,-1.2903,.1746;-2.3122,-.242,.7058;-.3065,-1.2914,.9135;-2.1765,-2.5041,.3964;-1.2834,-1.0541,-1.2309;-1.3239,-1.8522,-1.7651;1.585,1.195,2.3166;-1.7851,2.1994,-.9197;4.0608,-.3644,-1.54;1.1211,.2649,-2.1773;1.1584,1.042,-1.5673;1.2079,2.3324,-.4608;1.6316,1.957,.3415;.3652,-.249,-1.8492;.2634,2.4347,-.2305;-1.5549,2.5737,-.0443;-1.7575,1.8603,.5693;2.396,1.2683,1.7799;2.5696,.3433,1.5086;3.3866,-1.0532,-1.5734;2.5619,-.5733,-1.8275;-.0876,.8368,3.0442;-.2511,.0941,2.4491;-.5957,1.5572,2.6577;-2.085,1.3343,-2.4768;-1.8871,.4551,-2.1072;-1.2818,1.5514,-2.9618;2.6838,-1.3902,1.0287;2.9769,-1.3089,.0943;1.7332,-1.531,.963; 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 1058.8539835426 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 2.160e-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 0.023 sec Total time needed 0.034 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:-1.5297,-1.2903,.1746;-2.3122,-.242,.7058;-.3065,-1.2914,.9135;-2.1765,-2.5041,.3964;-1.2834,-1.0541,-1.2309;-1.3239,-1.8522,-1.7651;1.585,1.195,2.3166;-1.7851,2.1994,-.9197;4.0608,-.3644,-1.54;1.1211,.2649,-2.1773;1.1584,1.042,-1.5673;1.2079,2.3324,-.4608;1.6316,1.957,.3415;.3652,-.249,-1.8492;.2634,2.4347,-.2305;-1.5549,2.5737,-.0443;-1.7575,1.8603,.5693;2.396,1.2683,1.7799;2.5696,.3433,1.5086;3.3866,-1.0532,-1.5734;2.5619,-.5733,-1.8275;-.0876,.8368,3.0442;-.2511,.0941,2.4491;-.5957,1.5572,2.6577;-2.085,1.3343,-2.4768;-1.8871,.4551,-2.1072;-1.2818,1.5514,-2.9618;2.6838,-1.3902,1.0287;2.9769,-1.3089,.0943;1.7332,-1.531,.963; 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 2143 GEPOL Volume 1377.4984 GEPOL Surface-area 1011.3217 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14576152 1058.85398354 -2068.99974506 -3526.45811603 1457.45837097 -0.12928220 -2014.12271990 1003.97695838 2.00614437 61.000000429114 61.000000429114 122.000000858229 -64.226952439750 -5.523366817810 -69.750319257560 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 -681.5456 -681.3347 -681.3269 -530.3192 -530.1222 -530.0043 -529.9623 -529.9270 -529.8240 -529.7212 -529.6666 -529.6181 -191.7754 -35.3476 -34.0759 -33.9843 -30.3354 -30.2789 -30.1514 -29.9028 -29.8392 -29.7511 -29.6104 -29.3674 -29.1842 -17.1594 -16.0314 -15.9483 -15.7943 -15.7516 -15.7223 -15.5823 -15.5378 -15.4934 -15.4661 -14.9322 -14.8291 -13.2643 -12.8770 -12.8289 -12.7132 -12.6218 -12.4936 -12.2022 -12.1370 -12.0493 -11.9611 -11.8901 -11.6424 -11.6165 -11.2905 -10.7319 -10.1094 -10.0086 -9.8785 -9.8599 -9.8456 -9.7702 -9.6540 -9.6154 -9.5541 2.6319 3.8289 4.0821 4.7447 5.2872 5.8347 6.2571 6.6544 6.7954 7.3138 7.5357 7.6807 8.6310 8.6950 8.9713 9.3139 9.3699 9.7359 10.0467 10.2019 10.8762 12.9857 13.1657 14.4243 15.2426 22.1740 22.6506 22.8920 23.3098 23.7023 24.2295 24.5979 24.9806 25.0373 25.2795 25.6763 25.7671 26.1572 26.1610 26.4808 26.5882 26.7667 27.3387 27.7847 27.9275 28.2925 28.3533 28.4728 28.7704 28.9076 29.2579 29.6362 30.2123 30.6619 30.9150 31.2944 31.3995 31.7433 31.9129 32.0914 32.2290 32.4461 32.8543 32.9839 33.1759 33.2197 33.6533 34.0981 34.5822 34.7177 35.0783 35.1663 35.5119 35.9834 36.5389 36.8988 37.1979 37.4816 37.6554 37.9415 38.8583 40.6753 41.2571 42.1729 43.0119 43.6063 44.9035 46.0842 46.3287 47.5805 47.9696 48.1907 48.2648 48.3738 48.4459 48.4661 48.5831 48.6659 48.7196 48.7328 48.8536 48.9625 49.0147 49.0332 49.1259 49.1785 49.2250 49.3246 49.4174 49.5229 49.5807 49.6125 49.6496 50.1638 50.8780 51.0800 51.3715 51.4990 51.6317 52.4774 53.0045 53.3024 54.0717 54.3641 54.7319 54.8743 55.4269 56.0783 56.9751 63.3417 64.7280 66.0871 66.5902 67.9971 68.4562 68.7721 68.9016 69.2465 70.1686 70.5280 71.6494 71.8827 73.0045 73.4671 74.2626 74.7310 75.0074 75.3046 75.6689 75.7962 76.2392 84.4777 87.3094 88.8283 89.2326 270.9455 689.0709 689.2818 690.3444 692.1148 694.6266 694.8524 695.7782 696.0988 697.2320 889.8298 890.8120 898.3822 -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 0.701137 -0.421813 -0.425213 -0.403471 -0.755923 0.478100 0.444662 0.450952 0.455520 -0.952909 0.452226 -0.956638 0.446705 0.456830 0.444473 -0.926115 0.457417 -0.947118 0.443861 -0.919962 0.459138 -0.893474 0.464781 0.466333 -0.908139 0.469764 0.454537 -0.934954 0.453219 0.446072 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 4.2989 9.4218 9.4252 9.4035 8.7559 0.5219 0.5553 0.5490 0.5445 8.9529 0.5478 8.9566 0.5533 0.5432 0.5555 8.9261 0.5426 8.9471 0.5561 8.9200 0.5409 8.8935 0.5352 0.5337 8.9081 0.5302 0.5455 8.9350 0.5468 0.5539 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 0.7011 -0.4218 -0.4252 -0.4035 -0.7559 0.4781 0.4447 0.4510 0.4555 -0.9529 0.4522 -0.9566 0.4467 0.4568 0.4445 -0.9261 0.4574 -0.9471 0.4439 -0.9200 0.4591 -0.8935 0.4648 0.4663 -0.9081 0.4698 0.4545 -0.9350 0.4532 0.4461 3.6537 0.9730 0.9831 0.9974 1.8966 0.7531 0.8252 0.8242 0.7765 1.5916 0.8264 1.5773 0.8320 0.8090 0.8291 1.6106 0.7952 1.5893 0.8320 1.6199 0.8182 1.6485 0.7944 0.7704 1.6369 0.7976 0.7840 1.5992 0.8241 0.8096 3.6537 0.9730 0.9831 0.9974 1.8966 0.7531 0.8252 0.8242 0.7765 1.5916 0.8264 1.5773 0.8320 0.8090 0.8291 1.6106 0.7952 1.5893 0.8320 1.6199 0.8182 1.6485 0.7944 0.7704 1.6369 0.7976 0.7840 1.5992 0.8241 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8846 0.8214 0.9641 0.9098 0.7414 0.1064 0.6977 0.1286 0.6770 0.1478 0.7778 0.6486 0.7047 0.1690 0.1762 0.6668 0.6847 0.1640 0.1433 0.7427 0.6804 0.1525 0.6470 0.1631 0.7227 0.7648 0.6842 0.7708 0.6626 0.7442 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 21 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012788422 -1010.054224890639 15.36206 -15.80048 -0.43841 13.05628 -13.30582 -0.24954 -5.79786 4.56699 -1.23087 1.33023 3.38117 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:-1.5193,-1.2767,.174;-2.2913,-.218,.6998;-.2924,-1.2826,.9057;-2.1766,-2.4822,.4125;-1.2795,-1.0528,-1.2341;-1.316,-1.8571,-1.7601;1.5823,1.1909,2.323;-1.7861,2.2058,-.9284;4.0538,-.3618,-1.5431;1.1173,.2646,-2.1788;1.1555,1.0412,-1.5685;1.2031,2.3293,-.4571;1.6247,1.952,.3453;.3595,-.2484,-1.8526;.2576,2.4305,-.2306;-1.5581,2.573,-.0497;-1.7545,1.8507,.5558;2.3914,1.2643,1.784;2.5667,.3393,1.5138;3.3825,-1.0519,-1.5749;2.5555,-.5756,-1.829;-.0882,.832,3.058;-.244,.0827,2.4694;-.6024,1.5442,2.6638;-2.0918,1.3344,-2.4885;-1.8919,.4551,-2.1196;-1.2903,1.5555,-2.9745;2.6934,-1.3935,1.0307;2.9794,-1.3098,.0939;1.743,-1.5393,.9712; 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 1059.4422451440 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 2.158e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 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:-1.5193,-1.2767,.174;-2.2913,-.218,.6998;-.2924,-1.2826,.9057;-2.1766,-2.4822,.4125;-1.2795,-1.0528,-1.2341;-1.316,-1.8571,-1.7601;1.5823,1.1909,2.323;-1.7861,2.2058,-.9284;4.0538,-.3618,-1.5431;1.1173,.2646,-2.1788;1.1555,1.0412,-1.5685;1.2031,2.3293,-.4571;1.6247,1.952,.3453;.3595,-.2484,-1.8526;.2576,2.4305,-.2306;-1.5581,2.573,-.0497;-1.7545,1.8507,.5558;2.3914,1.2643,1.784;2.5667,.3393,1.5138;3.3825,-1.0519,-1.5749;2.5555,-.5756,-1.829;-.0882,.832,3.058;-.244,.0827,2.4694;-.6024,1.5442,2.6638;-2.0918,1.3344,-2.4885;-1.8919,.4551,-2.1196;-1.2903,1.5555,-2.9745;2.6934,-1.3935,1.0307;2.9794,-1.3098,.0939;1.743,-1.5393,.9712; 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 2143 GEPOL Volume 1376.8218 GEPOL Surface-area 1010.4495 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14588710 1059.44224514 -2069.58813225 -3527.64140809 1458.05327584 -0.12910296 -2014.12008584 1003.97419874 2.00614726 60.999984212227 60.999984212227 121.999968424455 -64.226777678185 -5.523436545480 -69.750214223665 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 -681.5390 -681.3458 -681.3248 -530.3287 -530.1247 -530.0061 -529.9510 -529.9178 -529.8263 -529.7216 -529.6658 -529.6117 -191.7773 -35.3517 -34.0717 -33.9953 -30.3366 -30.2748 -30.1501 -29.9032 -29.8387 -29.7509 -29.6103 -29.3663 -29.1812 -17.1639 -16.0304 -15.9545 -15.7941 -15.7497 -15.7253 -15.5835 -15.5387 -15.4925 -15.4698 -14.9350 -14.8303 -13.2595 -12.8854 -12.8294 -12.7130 -12.6243 -12.4858 -12.2036 -12.1412 -12.0506 -11.9579 -11.8918 -11.6405 -11.6106 -11.2909 -10.7394 -10.1129 -10.0069 -9.8787 -9.8596 -9.8420 -9.7705 -9.6517 -9.6151 -9.5520 2.6412 3.8360 4.0810 4.7413 5.2893 5.8250 6.2603 6.6495 6.7989 7.3138 7.5502 7.6775 8.6312 8.6718 8.9842 9.3266 9.3744 9.7607 10.0497 10.2017 10.8699 12.9944 13.1767 14.3903 15.2385 22.1774 22.6472 22.8964 23.3084 23.7072 24.2286 24.5984 24.9783 25.0248 25.2679 25.6682 25.7682 26.1516 26.1658 26.4748 26.6017 26.7817 27.3424 27.7848 27.9317 28.2896 28.3501 28.4747 28.7644 28.8978 29.2540 29.6250 30.2047 30.6455 30.8980 31.2984 31.3974 31.7416 31.9137 32.1123 32.2152 32.4609 32.8542 32.9857 33.1776 33.2322 33.6401 34.0923 34.5655 34.7330 35.0695 35.1734 35.5180 35.9958 36.5595 36.9104 37.1994 37.4858 37.6761 37.9658 38.8920 40.7187 41.2709 42.1648 43.1118 43.6048 44.9053 46.1085 46.3349 47.5785 47.9649 48.1828 48.2653 48.3691 48.4492 48.4751 48.5858 48.6719 48.7272 48.7360 48.8582 48.9711 49.0215 49.0363 49.1233 49.1757 49.2257 49.3347 49.4182 49.5218 49.5937 49.6148 49.6487 50.1457 50.8548 51.0669 51.3534 51.4988 51.6466 52.4922 53.0034 53.3066 54.0787 54.3637 54.7365 54.9123 55.4175 56.0913 56.9974 63.3747 64.7598 66.0784 66.4982 67.9393 68.4411 68.7546 68.9075 69.2610 70.1870 70.5438 71.6676 71.9170 72.9760 73.4393 74.2302 74.7042 74.9597 75.3047 75.6969 75.8100 76.2462 84.4721 87.2959 88.8534 89.2211 270.9544 689.0941 689.2580 690.3481 692.0718 694.6102 694.8394 695.7820 696.1079 697.2464 889.8374 890.8111 898.3855 -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 0.700474 -0.421306 -0.424935 -0.403608 -0.755537 0.478224 0.444614 0.450387 0.455451 -0.953661 0.452096 -0.956880 0.446637 0.457411 0.444484 -0.926465 0.457941 -0.946973 0.443745 -0.920018 0.459158 -0.893166 0.464898 0.466352 -0.907921 0.469506 0.454733 -0.935019 0.453179 0.446199 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 4.2995 9.4213 9.4249 9.4036 8.7555 0.5218 0.5554 0.5496 0.5445 8.9537 0.5479 8.9569 0.5534 0.5426 0.5555 8.9265 0.5421 8.9470 0.5563 8.9200 0.5408 8.8932 0.5351 0.5336 8.9079 0.5305 0.5453 8.9350 0.5468 0.5538 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 0.7005 -0.4213 -0.4249 -0.4036 -0.7555 0.4782 0.4446 0.4504 0.4555 -0.9537 0.4521 -0.9569 0.4466 0.4574 0.4445 -0.9265 0.4579 -0.9470 0.4437 -0.9200 0.4592 -0.8932 0.4649 0.4664 -0.9079 0.4695 0.4547 -0.9350 0.4532 0.4462 3.6545 0.9744 0.9833 0.9971 1.8971 0.7530 0.8253 0.8246 0.7765 1.5909 0.8266 1.5769 0.8321 0.8087 0.8292 1.6109 0.7958 1.5892 0.8321 1.6198 0.8182 1.6488 0.7939 0.7704 1.6367 0.7976 0.7837 1.5992 0.8241 0.8094 3.6545 0.9744 0.9833 0.9971 1.8971 0.7530 0.8253 0.8246 0.7765 1.5909 0.8266 1.5769 0.8321 0.8087 0.8292 1.6109 0.7958 1.5892 0.8321 1.6198 0.8182 1.6488 0.7939 0.7704 1.6367 0.7976 0.7837 1.5992 0.8241 0.8094 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8824 0.8226 0.9641 0.9104 0.7413 0.1051 0.6979 0.1285 0.6787 0.1465 0.7778 0.6490 0.7031 0.1693 0.1760 0.6671 0.6841 0.1637 0.1440 0.7402 0.6805 0.1525 0.6467 0.1631 0.7235 0.7648 0.6855 0.7709 0.6626 0.7442 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 21 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012794193 -1010.054155401817 15.26430 -15.71696 -0.45266 12.89349 -13.18436 -0.29087 -5.80336 4.57058 -1.23279 1.34509 3.41895 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:-1.5107,-1.2535,.1738;-2.2624,-.1783,.6812;-.2763,-1.2733,.8901;-2.1868,-2.4452,.4479;-1.2843,-1.055,-1.2383;-1.307,-1.8759,-1.7419;1.5748,1.1759,2.3325;-1.7897,2.2412,-.9526;4.0402,-.3553,-1.5475;1.1189,.2682,-2.179;1.1589,1.0417,-1.5658;1.1938,2.3254,-.4434;1.6077,1.9438,.3611;.3593,-.2472,-1.8606;.2451,2.4308,-.2309;-1.5587,2.5866,-.0658;-1.7435,1.8367,.5122;2.381,1.2555,1.7912;2.5683,.3322,1.5208;3.3772,-1.049,-1.5849;2.5447,-.5817,-1.8427;-.0954,.8205,3.0815;-.235,.0566,2.5092;-.6177,1.5157,2.6669;-2.1051,1.3327,-2.5044;-1.9141,.4529,-2.1287;-1.3034,1.5555,-2.9876;2.729,-1.3972,1.0335;2.9952,-1.3072,.0897;1.7791,-1.5574,.9939; 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 1059.4385429774 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 2.150e-02 Time for diagonalization 0.030 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.046 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:-1.5107,-1.2535,.1738;-2.2624,-.1783,.6812;-.2763,-1.2733,.8901;-2.1868,-2.4452,.4479;-1.2843,-1.055,-1.2383;-1.307,-1.8759,-1.7419;1.5748,1.1759,2.3325;-1.7897,2.2412,-.9526;4.0402,-.3553,-1.5475;1.1189,.2682,-2.179;1.1589,1.0417,-1.5658;1.1938,2.3254,-.4434;1.6077,1.9438,.3611;.3593,-.2472,-1.8606;.2451,2.4308,-.2309;-1.5587,2.5866,-.0658;-1.7435,1.8367,.5122;2.381,1.2555,1.7912;2.5683,.3322,1.5208;3.3772,-1.049,-1.5849;2.5447,-.5817,-1.8427;-.0954,.8205,3.0815;-.235,.0566,2.5092;-.6177,1.5157,2.6669;-2.1051,1.3327,-2.5044;-1.9141,.4529,-2.1287;-1.3034,1.5555,-2.9876;2.729,-1.3972,1.0335;2.9952,-1.3072,.0897;1.7791,-1.5574,.9939; 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 2143 GEPOL Volume 1376.3875 GEPOL Surface-area 1010.0296 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14580618 1059.43854298 -2069.58434915 -3527.63651102 1458.05216186 -0.12859724 -2014.11673084 1003.97092466 2.00615046 60.999940327606 60.999940327606 121.999880655212 -64.226512705174 -5.523444474703 -69.749957179877 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 -681.4998 -681.4147 -681.2777 -530.3320 -530.1146 -529.9946 -529.9568 -529.9120 -529.8262 -529.7408 -529.6763 -529.5861 -191.7582 -35.3567 -34.0458 -34.0220 -30.3391 -30.2610 -30.1477 -29.9028 -29.8323 -29.7511 -29.6043 -29.3673 -29.1710 -17.1563 -16.0284 -15.9717 -15.7820 -15.7541 -15.7109 -15.6012 -15.5496 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-0.933293 0.453016 0.445926 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 4.3038 9.4172 9.4245 9.4066 8.7544 0.5221 0.5554 0.5504 0.5446 8.9533 0.5477 8.9586 0.5533 0.5421 0.5552 8.9264 0.5413 8.9467 0.5561 8.9209 0.5402 8.8921 0.5348 0.5338 8.9082 0.5307 0.5450 8.9333 0.5470 0.5541 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 0.6962 -0.4172 -0.4245 -0.4066 -0.7544 0.4779 0.4446 0.4496 0.4554 -0.9533 0.4523 -0.9586 0.4467 0.4579 0.4448 -0.9264 0.4587 -0.9467 0.4439 -0.9209 0.4598 -0.8921 0.4652 0.4662 -0.9082 0.4693 0.4550 -0.9333 0.4530 0.4459 3.6604 0.9808 0.9827 0.9928 1.8975 0.7532 0.8253 0.8247 0.7764 1.5915 0.8267 1.5745 0.8319 0.8082 0.8294 1.6127 0.7965 1.5892 0.8320 1.6190 0.8177 1.6499 0.7927 0.7705 1.6354 0.7977 0.7834 1.6011 0.8241 0.8085 3.6604 0.9808 0.9827 0.9928 1.8975 0.7532 0.8253 0.8247 0.7764 1.5915 0.8267 1.5745 0.8319 0.8082 0.8294 1.6127 0.7965 1.5892 0.8320 1.6190 0.8177 1.6499 0.7927 0.7705 1.6354 0.7977 0.7834 1.6011 0.8241 0.8085 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8830 0.8279 0.9603 0.9128 0.7419 0.1033 0.6982 0.1280 0.6822 0.1438 0.7776 0.6490 0.7030 0.1704 0.1759 0.6666 0.6819 0.1639 0.1463 0.7359 0.6801 0.1527 0.6452 0.1635 0.7253 0.7652 0.6871 0.7706 0.6621 0.7468 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 21 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012773314 -1010.054060295330 15.17005 -15.63295 -0.46290 12.61710 -12.98145 -0.36436 -5.80761 4.57892 -1.22869 1.36261 3.46348 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:-1.5134,-1.2551,.1745;-2.2632,-.1779,.6813;-.2784,-1.2746,.8896;-2.1892,-2.4469,.4489;-1.2895,-1.0582,-1.2385;-1.3082,-1.8794,-1.7404;1.5745,1.1735,2.3337;-1.7897,2.2429,-.9537;4.0418,-.355,-1.5498;1.1185,.2689,-2.178;1.1574,1.042,-1.5639;1.1953,2.3258,-.4429;1.6082,1.9441,.3621;.3589,-.2466,-1.8607;.2468,2.4337,-.2313;-1.5562,2.5898,-.0684;-1.7441,1.843,.511;2.3801,1.2553,1.7917;2.5704,.3327,1.5214;3.3766,-1.0484,-1.5853;2.5448,-.579,-1.8413;-.0969,.8193,3.0809;-.2359,.0539,2.5105;-.6186,1.5133,2.6641;-2.1045,1.3328,-2.5046;-1.9154,.4534,-2.1278;-1.3015,1.5524,-2.9875;2.7326,-1.3948,1.0327;2.9982,-1.3067,.0891;1.7836,-1.5585,.9937; 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 1059.1794307748 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 2.155e-02 Time for diagonalization 0.014 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 0.035 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:-1.5134,-1.2551,.1745;-2.2632,-.1779,.6813;-.2784,-1.2746,.8896;-2.1892,-2.4469,.4489;-1.2895,-1.0582,-1.2385;-1.3082,-1.8794,-1.7404;1.5745,1.1735,2.3337;-1.7897,2.2429,-.9537;4.0418,-.355,-1.5498;1.1185,.2689,-2.178;1.1574,1.042,-1.5639;1.1953,2.3258,-.4429;1.6082,1.9441,.3621;.3589,-.2466,-1.8607;.2468,2.4337,-.2313;-1.5562,2.5898,-.0684;-1.7441,1.843,.511;2.3801,1.2553,1.7917;2.5704,.3327,1.5214;3.3766,-1.0484,-1.5853;2.5448,-.579,-1.8413;-.0969,.8193,3.0809;-.2359,.0539,2.5105;-.6186,1.5133,2.6641;-2.1045,1.3328,-2.5046;-1.9154,.4534,-2.1278;-1.3015,1.5524,-2.9875;2.7326,-1.3948,1.0327;2.9982,-1.3067,.0891;1.7836,-1.5585,.9937; 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 2144 GEPOL Volume 1376.6648 GEPOL Surface-area 1010.4149 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14572581 1059.17943077 -2069.32515658 -3527.13061588 1457.80545930 -0.12850610 -2014.12332941 1003.97760361 2.00614369 60.999945865015 60.999945865015 121.999891730029 -64.227178160556 -5.523413654126 -69.750591814682 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 -681.5076 -681.3883 -681.2901 -530.3335 -530.1181 -529.9939 -529.9666 -529.9037 -529.8419 -529.7389 -529.6709 -529.5866 -191.7521 -35.3512 -34.0371 -34.0246 -30.3408 -30.2652 -30.1484 -29.9083 -29.8373 -29.7489 -29.6082 -29.3677 -29.1710 -17.1518 -16.0293 -15.9715 -15.7832 -15.7454 -15.7131 -15.6007 -15.5514 -15.4980 -15.4832 -14.9419 -14.8249 -13.2334 -12.8926 -12.8293 -12.7222 -12.6242 -12.4627 -12.2034 -12.1480 -12.0441 -11.9399 -11.8850 -11.6517 -11.5953 -11.2855 -10.7449 -10.1197 -10.0025 -9.8715 -9.8524 -9.8416 -9.7790 -9.6518 -9.6170 -9.5417 2.6491 3.8426 4.0638 4.7289 5.2844 5.8131 6.2429 6.6023 6.8080 7.3138 7.5804 7.6895 8.5711 8.6240 8.9961 9.3371 9.3946 9.8077 10.0837 10.2050 10.8823 13.0614 13.2153 14.2941 15.2936 22.1799 22.6216 22.9169 23.3032 23.7147 24.2181 24.6001 24.9510 25.0056 25.2289 25.6373 25.7472 26.1304 26.1799 26.4651 26.6016 26.7905 27.3367 27.7855 27.9449 28.2843 28.3805 28.4448 28.7373 28.8581 29.2479 29.5875 30.1730 30.5696 30.8598 31.2513 31.4249 31.7257 31.8867 32.1015 32.1867 32.4783 32.8472 32.9577 33.1692 33.2250 33.5969 34.0784 34.5489 34.7582 35.0754 35.2057 35.4986 36.0216 36.5451 36.8911 37.1923 37.4942 37.7081 38.0186 39.0391 40.7833 41.2999 42.1386 43.1275 43.6504 44.9801 46.1306 46.3852 47.5848 47.9624 48.1559 48.2372 48.3554 48.4519 48.4989 48.5948 48.6904 48.7404 48.7510 48.8622 48.9833 49.0175 49.0473 49.1155 49.1645 49.2288 49.3458 49.4170 49.5274 49.5994 49.6426 49.6574 50.0981 50.8063 51.0887 51.3010 51.4835 51.7025 52.4827 52.9771 53.3341 54.0342 54.3107 54.7147 54.9595 55.3592 56.0613 57.0159 63.4689 64.9101 66.1339 66.3437 67.8101 68.3521 68.7798 68.8917 69.2037 70.1233 70.5011 71.7280 72.0263 72.9230 73.3789 74.1211 74.6393 74.8741 75.3175 75.7645 75.9517 76.1978 84.4679 87.3079 88.9257 89.2376 271.0047 689.0893 689.2050 690.3391 691.9865 694.5479 694.7719 695.7707 696.0762 697.2846 889.8925 890.8175 898.4446 -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 0.696594 -0.417215 -0.424801 -0.406917 -0.754973 0.477678 0.444594 0.449740 0.455326 -0.952826 0.452345 -0.958824 0.446784 0.457679 0.444942 -0.926333 0.458706 -0.946703 0.444032 -0.920672 0.459697 -0.892134 0.465235 0.466151 -0.908168 0.469292 0.454956 -0.933403 0.453213 0.446006 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 4.3034 9.4172 9.4248 9.4069 8.7550 0.5223 0.5554 0.5503 0.5447 8.9528 0.5477 8.9588 0.5532 0.5423 0.5551 8.9263 0.5413 8.9467 0.5560 8.9207 0.5403 8.8921 0.5348 0.5338 8.9082 0.5307 0.5450 8.9334 0.5468 0.5540 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 0.6966 -0.4172 -0.4248 -0.4069 -0.7550 0.4777 0.4446 0.4497 0.4553 -0.9528 0.4523 -0.9588 0.4468 0.4577 0.4449 -0.9263 0.4587 -0.9467 0.4440 -0.9207 0.4597 -0.8921 0.4652 0.4662 -0.9082 0.4693 0.4550 -0.9334 0.4532 0.4460 3.6601 0.9808 0.9822 0.9924 1.8966 0.7533 0.8253 0.8246 0.7765 1.5920 0.8266 1.5744 0.8319 0.8083 0.8292 1.6128 0.7963 1.5893 0.8318 1.6193 0.8177 1.6499 0.7926 0.7706 1.6354 0.7977 0.7835 1.6009 0.8240 0.8082 3.6601 0.9808 0.9822 0.9924 1.8966 0.7533 0.8253 0.8246 0.7765 1.5920 0.8266 1.5744 0.8319 0.8083 0.8292 1.6128 0.7963 1.5893 0.8318 1.6193 0.8177 1.6499 0.7926 0.7706 1.6354 0.7977 0.7835 1.6009 0.8240 0.8082 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8835 0.8281 0.9598 0.9126 0.7421 0.1032 0.6982 0.1280 0.6821 0.1438 0.7777 0.6487 0.7037 0.1705 0.1762 0.6664 0.6818 0.1641 0.1463 0.7363 0.6800 0.1526 0.6452 0.1637 0.7254 0.7651 0.6873 0.7706 0.6618 0.7472 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 21 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012764544 -1010.054097519850 15.19173 -15.64636 -0.45463 12.62315 -12.98945 -0.36630 -5.80665 4.58399 -1.22266 1.35490 3.44389 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:-1.5196,-1.256,.1768;-2.2641,-.1734,.68;-.2821,-1.2756,.8873;-2.1963,-2.4466,.4575;-1.3029,-1.0663,-1.2389;-1.3083,-1.891,-1.7342;1.5718,1.1693,2.3349;-1.7861,2.2516,-.9601;4.0428,-.3531,-1.5542;1.1164,.2713,-2.1751;1.1552,1.043,-1.5587;1.1974,2.3268,-.4403;1.6088,1.9445,.3654;.3574,-.2446,-1.8593;.2487,2.4387,-.2305;-1.554,2.6001,-.0754;-1.739,1.8523,.5029;2.3777,1.253,1.7937;2.5709,.3316,1.5221;3.375,-1.046,-1.5875;2.5439,-.5734,-1.8404;-.0997,.814,3.0816;-.2361,.0454,2.5151;-.6223,1.5041,2.6606;-2.1044,1.3327,-2.5067;-1.9177,.4536,-2.1296;-1.2997,1.5476,-2.9895;2.7447,-1.3923,1.0315;3.0072,-1.3027,.0874;1.7975,-1.5627,.9948; 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 1058.4864943541 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 2.163e-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 0.014 sec Total time needed 0.025 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.5196,-1.256,.1768;-2.2641,-.1734,.68;-.2821,-1.2756,.8873;-2.1963,-2.4466,.4575;-1.3029,-1.0663,-1.2389;-1.3083,-1.891,-1.7342;1.5718,1.1693,2.3349;-1.7861,2.2516,-.9601;4.0428,-.3531,-1.5542;1.1164,.2713,-2.1751;1.1552,1.043,-1.5587;1.1974,2.3268,-.4403;1.6088,1.9445,.3654;.3574,-.2446,-1.8593;.2487,2.4387,-.2305;-1.554,2.6001,-.0754;-1.739,1.8523,.5029;2.3777,1.253,1.7937;2.5709,.3316,1.5221;3.375,-1.046,-1.5875;2.5439,-.5734,-1.8404;-.0997,.814,3.0816;-.2361,.0454,2.5151;-.6223,1.5041,2.6606;-2.1044,1.3327,-2.5067;-1.9177,.4536,-2.1296;-1.2997,1.5476,-2.9895;2.7447,-1.3923,1.0315;3.0072,-1.3027,.0874;1.7975,-1.5627,.9948; 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 2143 GEPOL Volume 1377.2657 GEPOL Surface-area 1011.2604 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14546751 1058.48649435 -2068.63196186 -3525.73926792 1457.10730606 -0.12854202 -2014.12120272 1003.97573521 2.00614530 60.999948667024 60.999948667024 121.999897334048 -64.227013546732 -5.523225964315 -69.750239511047 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 -681.4946 -681.3911 -681.2821 -530.3329 -530.1206 -529.9764 -529.9672 -529.9097 -529.8411 -529.7494 -529.6704 -529.5865 -191.7476 -35.3420 -34.0325 -34.0161 -30.3444 -30.2678 -30.1516 -29.9092 -29.8419 -29.7461 -29.6066 -29.3698 -29.1719 -17.1404 -16.0291 -15.9691 -15.7790 -15.7369 -15.7048 -15.6012 -15.5553 -15.5035 -15.4864 -14.9372 -14.8217 -13.2231 -12.8915 -12.8309 -12.7211 -12.6179 -12.4653 -12.2034 -12.1468 -12.0399 -11.9372 -11.8856 -11.6548 -11.5972 -11.2830 -10.7389 -10.1207 -10.0047 -9.8697 -9.8492 -9.8381 -9.7824 -9.6570 -9.6177 -9.5427 2.6447 3.8381 4.0557 4.7251 5.2748 5.8081 6.2331 6.5922 6.8113 7.3148 7.5805 7.6914 8.5622 8.6177 8.9929 9.3385 9.4052 9.8066 10.0920 10.2095 10.8764 13.0611 13.2078 14.2815 15.2947 22.1764 22.6184 22.9182 23.2996 23.7064 24.2151 24.5998 24.9417 25.0015 25.2303 25.6337 25.7431 26.1322 26.1805 26.4679 26.5932 26.7844 27.3365 27.7860 27.9462 28.2835 28.3799 28.4342 28.7342 28.8574 29.2488 29.5895 30.1714 30.5536 30.8523 31.2375 31.4238 31.7139 31.8857 32.0876 32.1899 32.4824 32.8471 32.9444 33.1662 33.2017 33.5882 34.0653 34.5372 34.7549 35.0794 35.2006 35.4843 36.0192 36.5184 36.8806 37.1713 37.5022 37.6910 38.0379 39.1170 40.8064 41.3067 42.1380 43.1006 43.6474 45.0046 46.1055 46.4028 47.5734 47.9596 48.1560 48.2297 48.3583 48.4500 48.4955 48.5893 48.6870 48.7422 48.7564 48.8624 48.9788 49.0133 49.0420 49.1144 49.1587 49.2252 49.3380 49.4095 49.5250 49.5976 49.6475 49.6562 50.0856 50.7936 51.0516 51.2964 51.4909 51.6990 52.4579 52.9540 53.3342 54.0216 54.3023 54.6956 54.9663 55.3528 56.0493 57.0097 63.4406 64.9626 66.1498 66.3419 67.8048 68.3343 68.7629 68.8770 69.1507 70.0874 70.4978 71.7191 72.0117 72.9328 73.3679 74.1049 74.6490 74.8937 75.3476 75.7683 75.9675 76.1792 84.4342 87.3088 88.8945 89.2524 270.9805 689.0735 689.2038 690.3349 691.9853 694.5283 694.7629 695.7788 696.0634 697.2850 889.9083 890.8014 898.4523 -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 0.696391 -0.417397 -0.424982 -0.407444 -0.755413 0.477154 0.444630 0.449743 0.455349 -0.952067 0.452589 -0.958858 0.446951 0.457199 0.444983 -0.925846 0.458578 -0.946896 0.444208 -0.920605 0.459754 -0.892087 0.465298 0.466130 -0.907963 0.469088 0.454923 -0.932635 0.453425 0.445800 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 4.3036 9.4174 9.4250 9.4074 8.7554 0.5228 0.5554 0.5503 0.5447 8.9521 0.5474 8.9589 0.5530 0.5428 0.5550 8.9258 0.5414 8.9469 0.5558 8.9206 0.5402 8.8921 0.5347 0.5339 8.9080 0.5309 0.5451 8.9326 0.5466 0.5542 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 0.6964 -0.4174 -0.4250 -0.4074 -0.7554 0.4772 0.4446 0.4497 0.4553 -0.9521 0.4526 -0.9589 0.4470 0.4572 0.4450 -0.9258 0.4586 -0.9469 0.4442 -0.9206 0.4598 -0.8921 0.4653 0.4661 -0.9080 0.4691 0.4549 -0.9326 0.4534 0.4458 3.6608 0.9804 0.9817 0.9918 1.8953 0.7538 0.8253 0.8245 0.7765 1.5927 0.8264 1.5745 0.8318 0.8086 0.8291 1.6134 0.7962 1.5891 0.8317 1.6195 0.8176 1.6500 0.7925 0.7706 1.6356 0.7979 0.7835 1.6018 0.8239 0.8078 3.6608 0.9804 0.9817 0.9918 1.8953 0.7538 0.8253 0.8245 0.7765 1.5927 0.8264 1.5745 0.8318 0.8086 0.8291 1.6134 0.7962 1.5891 0.8317 1.6195 0.8176 1.6500 0.7925 0.7706 1.6356 0.7979 0.7835 1.6018 0.8239 0.8078 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8837 0.8295 0.9591 0.9130 0.7425 0.1027 0.6982 0.1279 0.6825 0.1434 0.7777 0.6479 0.7052 0.1705 0.1767 0.6661 0.6816 0.1642 0.1464 0.7369 0.6796 0.1528 0.6451 0.1641 0.7254 0.7651 0.6880 0.7706 0.6613 0.7487 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 21 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012744523 -1010.054117012612 15.24894 -15.66994 -0.42101 12.60958 -12.98543 -0.37585 -5.81757 4.60056 -1.21701 1.34150 3.40983 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:-1.5196,-1.256,.1768;-2.2641,-.1734,.68;-.2821,-1.2756,.8873;-2.1963,-2.4466,.4575;-1.3029,-1.0663,-1.2389;-1.3083,-1.891,-1.7342;1.5718,1.1693,2.3349;-1.7861,2.2516,-.9601;4.0428,-.3531,-1.5542;1.1164,.2713,-2.1751;1.1552,1.043,-1.5587;1.1974,2.3268,-.4403;1.6088,1.9445,.3654;.3574,-.2446,-1.8593;.2487,2.4387,-.2305;-1.554,2.6001,-.0754;-1.739,1.8523,.5029;2.3777,1.253,1.7937;2.5709,.3316,1.5221;3.375,-1.046,-1.5875;2.5439,-.5734,-1.8404;-.0997,.814,3.0816;-.2361,.0454,2.5151;-.6223,1.5041,2.6606;-2.1044,1.3327,-2.5067;-1.9177,.4536,-2.1296;-1.2997,1.5476,-2.9895;2.7447,-1.3923,1.0315;3.0072,-1.3027,.0874;1.7975,-1.5627,.9948; 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 1058.4864943541 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 2.163e-02 Time for diagonalization 0.031 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 0.052 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:-1.5196,-1.256,.1768;-2.2641,-.1734,.68;-.2821,-1.2756,.8873;-2.1963,-2.4466,.4575;-1.3029,-1.0663,-1.2389;-1.3083,-1.891,-1.7342;1.5718,1.1693,2.3349;-1.7861,2.2516,-.9601;4.0428,-.3531,-1.5542;1.1164,.2713,-2.1751;1.1552,1.043,-1.5587;1.1974,2.3268,-.4403;1.6088,1.9445,.3654;.3574,-.2446,-1.8593;.2487,2.4387,-.2305;-1.554,2.6001,-.0754;-1.739,1.8523,.5029;2.3777,1.253,1.7937;2.5709,.3316,1.5221;3.375,-1.046,-1.5875;2.5439,-.5734,-1.8404;-.0997,.814,3.0816;-.2361,.0454,2.5151;-.6223,1.5041,2.6606;-2.1044,1.3327,-2.5067;-1.9177,.4536,-2.1296;-1.2997,1.5476,-2.9895;2.7447,-1.3923,1.0315;3.0072,-1.3027,.0874;1.7975,-1.5627,.9948; 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 2143 GEPOL Volume 1377.2657 GEPOL Surface-area 1011.2604 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14548996 1058.48649435 -2068.63198431 -3525.74027734 1457.10829303 -0.12854110 -2014.12262699 1003.97713704 2.00614392 60.999948665558 60.999948665558 121.999897331117 -64.227052211053 -5.523226226606 -69.750278437659 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 -681.4989 -681.3899 -681.2822 -530.3304 -530.1199 -529.9799 -529.9683 -529.9156 -529.8405 -529.7470 -529.6688 -529.5881 -191.7462 -35.3417 -34.0322 -34.0159 -30.3435 -30.2678 -30.1526 -29.9095 -29.8416 -29.7467 -29.6065 -29.3702 -29.1721 -17.1404 -16.0285 -15.9688 -15.7790 -15.7386 -15.7051 -15.6009 -15.5556 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