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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2741,-1.6539,.4349;.8271,-2.9091,.6226;-.0001,-1.4532,-.9201;-.8857,-1.4967,1.1885;1.263,-.6329,.9288;2.2035,-.653,.5035;.9376,.3596,.8514;-3.5198,1.8812,-1.3639;-2.0339,.9468,2.0454;.5561,1.7443,.6725;.34,1.7955,-.2926;3.5599,-.4443,-.1112;3.6264,.5403,-.0497;-.3204,1.846,1.1225;4.223,-.7872,.4985;-2.7928,1.3898,-.9701;-3.0053,.4359,-1.0909;-1.9626,1.8147,1.6342;-2.3593,1.6914,.7466;-.2265,1.7223,-1.9106;.0397,.8378,-2.1767;-1.1755,1.6299,-1.6847;3.4686,2.2456,.1673;3.4457,2.6368,-.7129;2.5513,2.2956,.474;-3.2128,-1.266,-1.264;-2.368,-1.5417,-1.6363;-3.1875,-1.6016,-.3618; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 926.4803936250 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.988e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2741,-1.6539,.4349;.8271,-2.9091,.6226;-.0001,-1.4532,-.9201;-.8857,-1.4967,1.1885;1.263,-.6329,.9288;2.2035,-.653,.5035;.9376,.3596,.8514;-3.5198,1.8812,-1.3639;-2.0339,.9468,2.0454;.5561,1.7443,.6725;.34,1.7955,-.2926;3.5599,-.4443,-.1112;3.6264,.5403,-.0497;-.3204,1.846,1.1225;4.223,-.7872,.4985;-2.7928,1.3898,-.9701;-3.0053,.4359,-1.0909;-1.9626,1.8147,1.6342;-2.3593,1.6914,.7466;-.2265,1.7223,-1.9106;.0397,.8378,-2.1767;-1.1755,1.6299,-1.6847;3.4686,2.2456,.1673;3.4457,2.6368,-.7129;2.5513,2.2956,.474;-3.2128,-1.266,-1.264;-2.368,-1.5417,-1.6363;-3.1875,-1.6016,-.3618; 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 1997 GEPOL Volume 1282.1458 GEPOL Surface-area 958.3229 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30908947 926.48039362 -1860.78948310 -3140.84650904 1280.05702595 -0.07573601 -1862.82256213 928.51347266 2.00624182 56.000112730443 56.000112730443 112.000225460887 -59.249751687826 -5.080175082768 -64.329926770595 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6356 -681.6074 -681.5697 -531.0950 -530.6120 -530.5538 -530.4791 -530.4405 -530.3873 -530.2226 -530.1968 -192.2093 -35.6502 -34.3471 -34.3146 -31.4165 -30.7419 -30.5930 -30.5056 -30.2517 -30.1510 -30.0834 -29.7245 -17.6666 -17.1391 -16.3620 -16.2760 -16.2157 -16.1818 -16.0575 -15.9608 -15.9346 -15.8884 -15.2636 -14.9704 -13.5922 -13.3058 -12.9681 -12.9025 -12.8088 -12.6840 -12.5023 -12.4341 -12.1503 -12.1164 -11.9819 -11.7107 -11.4986 -11.2349 -10.4793 -10.4041 -10.3243 -10.2917 -10.2638 -10.0652 -10.0206 2.7276 3.5684 4.2940 4.4889 4.8313 4.9656 6.1255 6.3039 6.6933 7.3944 7.6238 7.7150 8.0409 8.3614 8.6811 8.8318 9.3695 9.4916 9.9571 10.7276 11.5118 12.9638 13.7209 14.9937 21.8661 22.2565 22.4932 22.9131 23.1620 23.9620 24.1697 24.4020 24.8755 25.0269 25.3297 25.3867 25.6087 26.2278 26.3766 26.5873 27.0965 27.6159 27.7265 28.0422 28.3487 28.7666 29.4291 29.4470 29.5676 30.2312 30.6547 30.8049 30.9886 31.1806 31.2999 31.6464 31.9070 32.2444 32.5514 32.8646 33.0274 33.1852 33.4551 33.7511 33.9162 34.2706 34.7125 35.1645 35.5977 36.2417 36.6007 36.9501 37.2424 37.4525 38.0106 38.1713 38.3817 39.0466 39.2140 41.2680 41.9587 45.1746 45.9745 46.1900 46.5107 47.3220 47.6733 47.7568 47.8173 47.9865 48.0873 48.1433 48.2499 48.2930 48.3541 48.3963 48.4930 48.5195 48.5787 48.6168 48.6696 48.9866 48.9969 49.0572 49.1160 49.2290 49.4616 51.0011 51.3277 51.4414 51.8998 52.3048 52.4179 52.9704 53.3564 53.8122 55.1322 55.4754 56.6289 60.4331 65.0013 65.8736 66.7267 67.3433 67.8603 68.3855 68.7939 69.3803 69.6133 69.8422 71.4031 72.4693 72.7001 74.0084 74.0828 74.1562 74.8134 75.8667 76.4004 80.1684 82.1571 88.0546 88.9205 89.0073 270.2619 686.3683 688.3940 690.8542 692.9717 693.7558 694.6711 696.6284 698.9629 890.4610 891.2290 899.2766 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699500 -0.390601 -0.403228 -0.399554 -0.820511 0.521901 0.526511 0.473307 0.460252 -0.939294 0.468580 -0.901279 0.473344 0.472406 0.475055 -0.893305 0.474855 -0.906023 0.465275 -0.907913 0.459330 0.464928 -0.884992 0.469907 0.467537 -0.870087 0.471286 0.472813 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3005 9.3906 9.4032 9.3996 8.8205 0.4781 0.4735 0.5267 0.5397 8.9393 0.5314 8.9013 0.5267 0.5276 0.5249 8.8933 0.5251 8.9060 0.5347 8.9079 0.5407 0.5351 8.8850 0.5301 0.5325 8.8701 0.5287 0.5272 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6995 -0.3906 -0.4032 -0.3996 -0.8205 0.5219 0.5265 0.4733 0.4603 -0.9393 0.4686 -0.9013 0.4733 0.4724 0.4751 -0.8933 0.4749 -0.9060 0.4653 -0.9079 0.4593 0.4649 -0.8850 0.4699 0.4675 -0.8701 0.4713 0.4728 3.6748 1.0090 1.0004 0.9980 1.8114 0.7497 0.7412 0.7610 0.7762 1.6550 0.8075 1.6708 0.8013 0.8052 0.7597 1.7003 0.7974 1.6456 0.8056 1.6429 0.7799 0.8065 1.6696 0.7638 0.7892 1.6881 0.7714 0.7647 3.6748 1.0090 1.0004 0.9980 1.8114 0.7497 0.7412 0.7610 0.7762 1.6550 0.8075 1.6708 0.8013 0.8052 0.7597 1.7003 0.7974 1.6456 0.8056 1.6429 0.7799 0.8065 1.6696 0.7638 0.7892 1.6881 0.7714 0.7647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9775 0.9258 0.9466 0.7600 0.5101 0.4843 0.2331 0.2500 0.7592 0.7687 0.6325 0.6333 0.1708 0.6406 0.7596 0.1593 0.1694 0.6387 0.1295 0.1338 0.1562 0.6742 0.7655 0.6711 0.7655 0.7201 0.7492 0.7567 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011314685 -934.227867349877 -1.34797 0.76711 -0.58086 18.96280 -17.44197 1.52084 -4.36532 3.30177 -1.06355 1.94460 4.94278 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2783,-1.6568,.4304;.8346,-2.9115,.6161;.008,-1.4516,-.925;-.8847,-1.5096,1.179;1.2607,-.6339,.9305;2.2017,-.6512,.5086;.9347,.3598,.8531;-3.5225,1.8799,-1.3621;-2.0329,.9466,2.0418;.5548,1.7442,.6719;.3391,1.7953,-.2933;3.5586,-.4456,-.1054;3.629,.5388,-.0494;-.3224,1.8478,1.12;4.2206,-.785,.507;-2.7927,1.3917,-.9681;-3.0029,.437,-1.0899;-1.9641,1.8165,1.6347;-2.3611,1.6976,.7471;-.2282,1.7222,-1.9133;.0347,.832,-2.1691;-1.1778,1.6364,-1.6858;3.4686,2.2454,.1645;3.4454,2.6313,-.7172;2.5512,2.2954,.4692;-3.212,-1.2656,-1.2634;-2.3628,-1.5375,-1.6278;-3.1897,-1.5957,-.3589; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 926.3785807215 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.991e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.029 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2783,-1.6568,.4304;.8346,-2.9115,.6161;.008,-1.4516,-.925;-.8847,-1.5096,1.179;1.2607,-.6339,.9305;2.2017,-.6512,.5086;.9347,.3598,.8531;-3.5225,1.8799,-1.3621;-2.0329,.9466,2.0418;.5548,1.7442,.6719;.3391,1.7953,-.2933;3.5586,-.4456,-.1054;3.629,.5388,-.0494;-.3224,1.8478,1.12;4.2206,-.785,.507;-2.7927,1.3917,-.9681;-3.0029,.437,-1.0899;-1.9641,1.8165,1.6347;-2.3611,1.6976,.7471;-.2282,1.7222,-1.9133;.0347,.832,-2.1691;-1.1778,1.6364,-1.6858;3.4686,2.2454,.1645;3.4454,2.6313,-.7172;2.5512,2.2954,.4692;-3.212,-1.2656,-1.2634;-2.3628,-1.5375,-1.6278;-3.1897,-1.5957,-.3589; 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 1997 GEPOL Volume 1282.0090 GEPOL Surface-area 958.2186 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30914526 926.37858072 -1860.68772598 -3140.61014002 1279.92241404 -0.07597119 -1862.82241056 928.51326531 2.00624211 56.000104415077 56.000104415077 112.000208830154 -59.249680745267 -5.080158307342 -64.329839052609 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6361 -681.6039 -681.5660 -531.1005 -530.6149 -530.5537 -530.4796 -530.4425 -530.3882 -530.2213 -530.1981 -192.2064 -35.6509 -34.3437 -34.3149 -31.4216 -30.7422 -30.5986 -30.5082 -30.2549 -30.1458 -30.0857 -29.7233 -17.6712 -17.1389 -16.3579 -16.2645 -16.2139 -16.1787 -16.0540 -15.9655 -15.9340 -15.8841 -15.2660 -14.9678 -13.5966 -13.3072 -12.9714 -12.9054 -12.8096 -12.6864 -12.5018 -12.4393 -12.1531 -12.1197 -11.9790 -11.7134 -11.4967 -11.2378 -10.4826 -10.4046 -10.3239 -10.2891 -10.2669 -10.0637 -10.0213 2.7225 3.5694 4.2934 4.4872 4.8347 4.9619 6.1252 6.3063 6.6980 7.4018 7.6157 7.7109 8.0429 8.3684 8.6783 8.8329 9.3629 9.4835 9.9560 10.7221 11.5292 12.9695 13.7205 15.0033 21.8687 22.2579 22.4915 22.9085 23.1530 23.9582 24.1586 24.4004 24.8837 25.0316 25.3284 25.3856 25.6067 26.2288 26.3754 26.5887 27.1073 27.6273 27.7336 28.0561 28.3434 28.7709 29.4267 29.4459 29.5652 30.2333 30.6623 30.7949 30.9864 31.1785 31.2926 31.6384 31.8915 32.2293 32.5464 32.8502 33.0358 33.1832 33.4560 33.7421 33.9159 34.2715 34.7130 35.1675 35.6030 36.2396 36.5901 36.9515 37.2662 37.4779 38.0227 38.1871 38.4383 39.0705 39.2355 41.2589 41.9683 45.1718 45.9724 46.2362 46.5264 47.3267 47.6654 47.7466 47.8078 47.9820 48.0874 48.1404 48.2521 48.2889 48.3548 48.3892 48.4940 48.5213 48.5785 48.6124 48.6682 48.9907 49.0083 49.0670 49.1293 49.2322 49.4592 50.9884 51.3167 51.4447 51.8917 52.3085 52.4118 52.9589 53.3492 53.8003 55.1233 55.4813 56.6290 60.4695 65.0021 65.8882 66.7497 67.3216 67.8337 68.3322 68.7904 69.3595 69.5976 69.8443 71.3837 72.4662 72.7162 73.9950 74.0995 74.1420 74.7936 75.8544 76.4024 80.1829 82.1751 88.0504 88.9593 88.9870 270.2719 686.3706 688.4037 690.8593 692.9682 693.7394 694.6674 696.6288 698.9576 890.4626 891.2357 899.2781 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699084 -0.391161 -0.403537 -0.398610 -0.820120 0.522000 0.526562 0.473319 0.460336 -0.938886 0.468389 -0.901096 0.473307 0.472383 0.475022 -0.893102 0.474612 -0.906101 0.465353 -0.907965 0.459199 0.464805 -0.884994 0.469864 0.467472 -0.870099 0.471284 0.472679 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3009 9.3912 9.4035 9.3986 8.8201 0.4780 0.4734 0.5267 0.5397 8.9389 0.5316 8.9011 0.5267 0.5276 0.5250 8.8931 0.5254 8.9061 0.5346 8.9080 0.5408 0.5352 8.8850 0.5301 0.5325 8.8701 0.5287 0.5273 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6991 -0.3912 -0.4035 -0.3986 -0.8201 0.5220 0.5266 0.4733 0.4603 -0.9389 0.4684 -0.9011 0.4733 0.4724 0.4750 -0.8931 0.4746 -0.9061 0.4654 -0.9080 0.4592 0.4648 -0.8850 0.4699 0.4675 -0.8701 0.4713 0.4727 3.6752 1.0082 0.9999 0.9992 1.8119 0.7496 0.7411 0.7610 0.7761 1.6555 0.8077 1.6711 0.8013 0.8052 0.7597 1.7007 0.7977 1.6456 0.8056 1.6429 0.7803 0.8066 1.6695 0.7638 0.7892 1.6882 0.7715 0.7648 3.6752 1.0082 0.9999 0.9992 1.8119 0.7496 0.7411 0.7610 0.7761 1.6555 0.8077 1.6711 0.8013 0.8052 0.7597 1.7007 0.7977 1.6456 0.8056 1.6429 0.7803 0.8066 1.6695 0.7638 0.7892 1.6882 0.7715 0.7648 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9767 0.9246 0.9482 0.7609 0.5103 0.4837 0.2328 0.2505 0.7592 0.7688 0.6327 0.6333 0.1709 0.6411 0.7596 0.1590 0.1695 0.6388 0.1296 0.1338 0.1563 0.6740 0.7652 0.6713 0.7655 0.7204 0.7490 0.7568 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011315767 -934.227904912064 -1.39140 0.80319 -0.58821 19.00628 -17.46537 1.54090 -4.30368 3.26448 -1.03921 1.94944 4.95508 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2849,-1.6624,.4236;.8505,-2.9147,.6043;.0164,-1.4514,-.932;-.8806,-1.5318,1.1689;1.2574,-.6354,.9307;2.1987,-.6489,.512;.9293,.3593,.852;-3.5271,1.8817,-1.3613;-2.0338,.952,2.0411;.5533,1.7423,.6716;.3362,1.7951,-.2931;3.5591,-.4476,-.0951;3.6311,.5364,-.0408;-.3241,1.8468,1.1193;4.2177,-.7833,.523;-2.7943,1.398,-.9666;-3.0032,.4425,-1.0862;-1.9662,1.8212,1.6327;-2.3647,1.7016,.7462;-.2323,1.7215,-1.9148;.0308,.8289,-2.1649;-1.1822,1.6363,-1.6878;3.4689,2.2459,.1583;3.444,2.6244,-.7263;2.5514,2.2959,.4618;-3.2088,-1.2604,-1.2594;-2.3568,-1.5313,-1.6181;-3.1895,-1.5886,-.354; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 926.1810387377 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.985e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2849,-1.6624,.4236;.8505,-2.9147,.6043;.0164,-1.4514,-.932;-.8806,-1.5318,1.1689;1.2574,-.6354,.9307;2.1987,-.6489,.512;.9293,.3593,.852;-3.5271,1.8817,-1.3613;-2.0338,.952,2.0411;.5533,1.7423,.6716;.3362,1.7951,-.2931;3.5591,-.4476,-.0951;3.6311,.5364,-.0408;-.3241,1.8468,1.1193;4.2177,-.7833,.523;-2.7943,1.398,-.9666;-3.0032,.4425,-1.0862;-1.9662,1.8212,1.6327;-2.3647,1.7016,.7462;-.2323,1.7215,-1.9148;.0308,.8289,-2.1649;-1.1822,1.6363,-1.6878;3.4689,2.2459,.1583;3.444,2.6244,-.7263;2.5514,2.2959,.4618;-3.2088,-1.2604,-1.2594;-2.3568,-1.5313,-1.6181;-3.1895,-1.5886,-.354; 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 1996 GEPOL Volume 1281.9780 GEPOL Surface-area 958.6066 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30918243 926.18103874 -1860.49022117 -3140.18937553 1279.69915436 -0.07631546 -1862.82699150 928.51780907 2.00623722 56.000097536763 56.000097536763 112.000195073526 -59.250083525244 -5.080219560946 -64.330303086190 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6333 -681.6047 -681.5586 -531.0981 -530.6166 -530.5528 -530.4759 -530.4499 -530.3975 -530.2177 -530.2029 -192.1996 -35.6485 -34.3404 -34.3107 -31.4259 -30.7456 -30.6029 -30.5108 -30.2599 -30.1438 -30.0896 -29.7264 -17.6731 -17.1375 -16.3532 -16.2584 -16.2093 -16.1744 -16.0510 -15.9682 -15.9335 -15.8797 -15.2661 -14.9627 -13.6023 -13.3111 -12.9735 -12.9099 -12.8102 -12.6865 -12.5026 -12.4415 -12.1567 -12.1222 -11.9763 -11.7183 -11.4936 -11.2390 -10.4848 -10.4053 -10.3247 -10.2915 -10.2695 -10.0639 -10.0236 2.7195 3.5709 4.2930 4.4878 4.8357 4.9579 6.1250 6.3076 6.7048 7.4045 7.6151 7.7075 8.0452 8.3721 8.6806 8.8376 9.3658 9.4795 9.9607 10.7227 11.5515 12.9779 13.7218 15.0126 21.8656 22.2562 22.4915 22.9078 23.1455 23.9536 24.1506 24.4052 24.8911 25.0383 25.3288 25.3891 25.6017 26.2329 26.3750 26.5920 27.1204 27.6429 27.7439 28.0646 28.3454 28.7746 29.4245 29.4461 29.5668 30.2413 30.6749 30.7838 30.9907 31.1864 31.3018 31.6513 31.8812 32.2116 32.5444 32.8349 33.0453 33.1891 33.4622 33.7347 33.9109 34.2641 34.7162 35.1753 35.5983 36.2214 36.5455 36.9481 37.2859 37.4668 38.0285 38.2069 38.4835 39.0900 39.2584 41.2451 41.9802 45.1680 45.9637 46.2729 46.5348 47.3290 47.6590 47.7384 47.8032 47.9805 48.0862 48.1357 48.2532 48.2843 48.3584 48.3825 48.4949 48.5195 48.5768 48.6108 48.6701 48.9914 49.0143 49.0712 49.1355 49.2300 49.4552 50.9838 51.3151 51.4466 51.8915 52.3231 52.4119 52.9377 53.3479 53.7804 55.1224 55.4785 56.6231 60.5172 65.0056 65.8897 66.7885 67.2924 67.8427 68.3419 68.8035 69.3570 69.6025 69.8590 71.3619 72.4604 72.7258 73.9996 74.1209 74.1618 74.7664 75.8424 76.4147 80.2166 82.2043 88.0439 88.9606 88.9978 270.2848 686.3727 688.4152 690.8761 692.9758 693.7347 694.6782 696.6442 698.9771 890.4594 891.2445 899.2765 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698526 -0.392196 -0.404180 -0.397481 -0.819600 0.522140 0.526602 0.473375 0.460474 -0.938445 0.468354 -0.900886 0.473228 0.472497 0.474923 -0.893037 0.474659 -0.906206 0.465558 -0.908251 0.458973 0.464888 -0.884774 0.469809 0.467340 -0.870119 0.471301 0.472528 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3015 9.3922 9.4042 9.3975 8.8196 0.4779 0.4734 0.5266 0.5395 8.9384 0.5316 8.9009 0.5268 0.5275 0.5251 8.8930 0.5253 8.9062 0.5344 8.9083 0.5410 0.5351 8.8848 0.5302 0.5327 8.8701 0.5287 0.5275 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6985 -0.3922 -0.4042 -0.3975 -0.8196 0.5221 0.5266 0.4734 0.4605 -0.9384 0.4684 -0.9009 0.4732 0.4725 0.4749 -0.8930 0.4747 -0.9062 0.4656 -0.9083 0.4590 0.4649 -0.8848 0.4698 0.4673 -0.8701 0.4713 0.4725 3.6759 1.0067 0.9991 1.0006 1.8125 0.7494 0.7408 0.7609 0.7757 1.6561 0.8078 1.6713 0.8013 0.8051 0.7597 1.7011 0.7975 1.6455 0.8054 1.6425 0.7807 0.8065 1.6696 0.7638 0.7892 1.6882 0.7716 0.7650 3.6759 1.0067 0.9991 1.0006 1.8125 0.7494 0.7408 0.7609 0.7757 1.6561 0.8078 1.6713 0.8013 0.8051 0.7597 1.7011 0.7975 1.6455 0.8054 1.6425 0.7807 0.8065 1.6696 0.7638 0.7892 1.6882 0.7716 0.7650 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9752 0.9230 0.9504 0.7628 0.5105 0.4823 0.2325 0.2517 0.7592 0.7690 0.6330 0.6329 0.1708 0.6415 0.7598 0.1586 0.1698 0.6386 0.1300 0.1340 0.1565 0.6736 0.7651 0.6711 0.7656 0.7209 0.7488 0.7569 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011313713 -934.227937809780 -1.47200 0.85833 -0.61367 19.07211 -17.51270 1.55942 -4.21665 3.20966 -1.00699 1.95510 4.96946 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3401,-1.7116,.3605;1.0016,-2.9357,.4931;.0921,-1.449,-.9967;-.8536,-1.7351,1.074;1.2214,-.6466,.937;2.1761,-.6319,.5616;.8767,.3555,.8429;-3.5707,1.8999,-1.3508;-2.042,.9795,2.0238;.5348,1.7213,.6651;.3136,1.7867,-.2972;3.5663,-.4685,.0034;3.6458,.5156,.0064;-.3444,1.8433,1.1061;4.1962,-.7551,.6796;-2.8118,1.454,-.953;-3.0022,.4915,-1.0626;-1.9808,1.8527,1.6241;-2.3904,1.7485,.7414;-.2636,1.7094,-1.9327;-.0252,.7872,-2.1203;-1.2163,1.6588,-1.6983;3.4741,2.2499,.1033;3.4355,2.5543,-.8114;2.556,2.3017,.3987;-3.1767,-1.2164,-1.2251;-2.2921,-1.4705,-1.5199;-3.1943,-1.5164,-.3077; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 923.5577901069 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.967e-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 0.012 sec Total time needed 0.027 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3401,-1.7116,.3605;1.0016,-2.9357,.4931;.0921,-1.449,-.9967;-.8536,-1.7351,1.074;1.2214,-.6466,.937;2.1761,-.6319,.5616;.8767,.3555,.8429;-3.5707,1.8999,-1.3508;-2.042,.9795,2.0238;.5348,1.7213,.6651;.3136,1.7867,-.2972;3.5663,-.4685,.0034;3.6458,.5156,.0064;-.3444,1.8433,1.1061;4.1962,-.7551,.6796;-2.8118,1.454,-.953;-3.0022,.4915,-1.0626;-1.9808,1.8527,1.6241;-2.3904,1.7485,.7414;-.2636,1.7094,-1.9327;-.0252,.7872,-2.1203;-1.2163,1.6588,-1.6983;3.4741,2.2499,.1033;3.4355,2.5543,-.8114;2.556,2.3017,.3987;-3.1767,-1.2164,-1.2251;-2.2921,-1.4705,-1.5199;-3.1943,-1.5164,-.3077; 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 1994 GEPOL Volume 1284.0695 GEPOL Surface-area 957.7501 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.30845318 923.55779011 -1857.86624329 -3134.73487884 1276.86863555 -0.07970432 -1862.76813411 928.45968092 2.00629944 56.000054724879 56.000054724879 112.000109449758 -59.241271824320 -5.079331899581 -64.320603723901 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6548 -681.6333 -681.5109 -531.0928 -530.6420 -530.5830 -530.4932 -530.4898 -530.4778 -530.2213 -530.2085 -192.2374 -35.5918 -34.3233 -34.2410 -31.4319 -30.7546 -30.6137 -30.5145 -30.2767 -30.1240 -30.0970 -29.7356 -17.6634 -17.1091 -16.2987 -16.2118 -16.1694 -16.1163 -16.0287 -15.9715 -15.9255 -15.8127 -15.2418 -14.9024 -13.6371 -13.3381 -12.9894 -12.9323 -12.8152 -12.6788 -12.5148 -12.4498 -12.1971 -12.1268 -11.9543 -11.7475 -11.4872 -11.2558 -10.5068 -10.4057 -10.3243 -10.2980 -10.2976 -10.0636 -10.0379 2.6732 3.5466 4.2777 4.4874 4.8006 4.9199 6.0993 6.3062 6.7291 7.3634 7.5464 7.6440 8.0300 8.3548 8.6479 8.8270 9.3382 9.4432 9.9947 10.6812 11.6280 12.9106 13.6457 14.9106 21.8437 22.2147 22.5099 22.8575 23.0751 23.9089 24.0754 24.4160 24.9205 25.0700 25.2997 25.4047 25.5627 26.2567 26.3402 26.6136 27.1591 27.7058 27.8256 28.1043 28.2845 28.7990 29.3821 29.4873 29.5852 30.2752 30.6849 30.7470 31.0036 31.2450 31.3349 31.7126 31.7505 32.1534 32.5145 32.7119 33.0348 33.1958 33.5476 33.6096 33.9045 34.2392 34.7462 35.2282 35.5266 35.7878 36.3417 36.9349 37.2787 37.5799 38.0460 38.3707 38.9838 39.1505 39.5831 41.1016 42.0403 45.0354 45.7541 46.2581 46.5618 47.3429 47.5606 47.6911 47.7569 47.9658 48.0548 48.1183 48.2143 48.2849 48.3101 48.4011 48.4703 48.5290 48.5498 48.6318 48.6952 48.8663 49.0493 49.0695 49.1940 49.2262 49.4357 50.8724 51.2644 51.4401 51.8836 52.2764 52.4840 52.8268 53.2996 53.6853 55.0038 55.4683 56.4479 60.6415 64.9606 65.7477 66.7509 66.8093 67.7287 68.2863 68.5979 69.2726 69.4967 69.8486 71.2104 72.3087 72.6171 73.7943 74.0463 74.3405 74.6277 75.7196 76.4398 80.3667 82.2746 87.7609 88.7038 88.9567 270.0769 686.3923 688.4165 690.9733 693.0075 693.5943 694.7096 696.6823 699.0939 890.2516 891.1197 899.0601 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.708691 -0.402685 -0.408911 -0.397222 -0.818508 0.522210 0.527437 0.473762 0.461539 -0.935004 0.468069 -0.898796 0.472330 0.473479 0.474749 -0.892249 0.474349 -0.906911 0.466848 -0.909337 0.456678 0.464677 -0.883158 0.469633 0.466171 -0.870701 0.471398 0.471463 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2913 9.4027 9.4089 9.3972 8.8185 0.4778 0.4726 0.5262 0.5385 8.9350 0.5319 8.8988 0.5277 0.5265 0.5253 8.8922 0.5257 8.9069 0.5332 8.9093 0.5433 0.5353 8.8832 0.5304 0.5338 8.8707 0.5286 0.5285 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7087 -0.4027 -0.4089 -0.3972 -0.8185 0.5222 0.5274 0.4738 0.4615 -0.9350 0.4681 -0.8988 0.4723 0.4735 0.4747 -0.8922 0.4743 -0.9069 0.4668 -0.9093 0.4567 0.4647 -0.8832 0.4696 0.4662 -0.8707 0.4714 0.4715 3.6619 0.9926 0.9940 1.0029 1.8137 0.7491 0.7381 0.7606 0.7730 1.6599 0.8083 1.6740 0.8016 0.8044 0.7597 1.7040 0.7974 1.6454 0.8046 1.6409 0.7846 0.8065 1.6703 0.7639 0.7889 1.6877 0.7728 0.7661 3.6619 0.9926 0.9940 1.0029 1.8137 0.7491 0.7381 0.7606 0.7730 1.6599 0.8083 1.6740 0.8016 0.8044 0.7597 1.7040 0.7974 1.6454 0.8046 1.6409 0.7846 0.8065 1.6703 0.7639 0.7889 1.6877 0.7728 0.7661 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9607 0.9092 0.9554 0.7738 0.5127 0.4691 0.2299 0.2626 0.7592 0.7698 0.6346 0.6298 0.1703 0.6456 0.7604 0.1554 0.1728 0.6377 0.1326 0.1345 0.1574 0.6702 0.7637 0.6710 0.7660 0.7256 0.7461 0.7577 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011299189 -934.227231902122 -2.19030 1.35072 -0.83958 19.69025 -17.91260 1.77765 -3.41712 2.68512 -0.73200 2.09780 5.33219 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3149,-1.6886,.3854;.9336,-2.9239,.5407;.0584,-1.4506,-.971;-.8662,-1.6399,1.1114;1.2359,-.6415,.9331;2.1873,-.6417,.5435;.9004,.3576,.8454;-3.552,1.8931,-1.3546;-2.0395,.9656,2.0319;.5421,1.7292,.6674;.3238,1.7882,-.2962;3.5648,-.4595,-.036;3.6399,.5248,-.0146;-.336,1.8447,1.1119;4.2067,-.7662,.6151;-2.8058,1.4294,-.9585;-3.0038,.4701,-1.0731;-1.9732,1.8374,1.6292;-2.378,1.7278,.7443;-.2503,1.7133,-1.9232;-.0023,.8074,-2.1455;-1.2015,1.6471,-1.6925;3.4723,2.2473,.1259;3.4396,2.5845,-.775;2.5549,2.2997,.4267;-3.1891,-1.2353,-1.2375;-2.3206,-1.4974,-1.5628;-3.19,-1.5492,-.3263; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 925.2439965388 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.970e-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 0.011 sec Total time needed 0.026 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3149,-1.6886,.3854;.9336,-2.9239,.5407;.0584,-1.4506,-.971;-.8662,-1.6399,1.1114;1.2359,-.6415,.9331;2.1873,-.6417,.5435;.9004,.3576,.8454;-3.552,1.8931,-1.3546;-2.0395,.9656,2.0319;.5421,1.7292,.6674;.3238,1.7882,-.2962;3.5648,-.4595,-.036;3.6399,.5248,-.0146;-.336,1.8447,1.1119;4.2067,-.7662,.6151;-2.8058,1.4294,-.9585;-3.0038,.4701,-1.0731;-1.9732,1.8374,1.6292;-2.378,1.7278,.7443;-.2503,1.7133,-1.9232;-.0023,.8074,-2.1455;-1.2015,1.6471,-1.6925;3.4723,2.2473,.1259;3.4396,2.5845,-.775;2.5549,2.2997,.4267;-3.1891,-1.2353,-1.2375;-2.3206,-1.4974,-1.5628;-3.19,-1.5492,-.3263; 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 1988 GEPOL Volume 1282.3934 GEPOL Surface-area 958.1430 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.30912935 925.24399654 -1859.55312589 -3138.21102508 1278.65789919 -0.07787311 -1862.82724459 928.51811524 2.00623683 56.000058756110 56.000058756110 112.000117512219 -59.249385364668 -5.080226138552 -64.329611503220 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6327 -681.6013 -681.5281 -531.0823 -530.6331 -530.5671 -530.4845 -530.4738 -530.4368 -530.2196 -530.2143 -192.1975 -35.6303 -34.3306 -34.2833 -31.4273 -30.7587 -30.6164 -30.5186 -30.2753 -30.1402 -30.1022 -29.7388 -17.6710 -17.1263 -16.3312 -16.2437 -16.1974 -16.1588 -16.0417 -15.9773 -15.9390 -15.8616 -15.2572 -14.9394 -13.6206 -13.3292 -12.9773 -12.9235 -12.8160 -12.6804 -12.5114 -12.4461 -12.1749 -12.1222 -11.9655 -11.7350 -11.4851 -11.2433 -10.4942 -10.4098 -10.3253 -10.2973 -10.2844 -10.0668 -10.0343 2.7021 3.5654 4.2914 4.4967 4.8264 4.9458 6.1196 6.3210 6.7317 7.3980 7.5866 7.6806 8.0506 8.3807 8.6742 8.8386 9.3599 9.4649 9.9955 10.7052 11.6270 12.9700 13.7312 15.0136 21.8506 22.2416 22.4969 22.8857 23.1157 23.9243 24.1123 24.4103 24.9094 25.0567 25.3108 25.4055 25.5782 26.2521 26.3641 26.6107 27.1461 27.6896 27.7907 28.0823 28.3213 28.7920 29.3986 29.4628 29.5689 30.2593 30.7092 30.7551 31.0075 31.2101 31.3197 31.6919 31.8021 32.1495 32.5332 32.7565 33.0530 33.1993 33.5128 33.6749 33.9057 34.2436 34.7335 35.2312 35.5645 36.0310 36.4088 36.9540 37.3423 37.5245 38.0620 38.2898 38.7617 39.1298 39.4385 41.1686 42.0361 45.1248 45.9119 46.3195 46.5654 47.3419 47.6203 47.7147 47.7912 47.9807 48.0737 48.1212 48.2468 48.2706 48.3574 48.3877 48.4941 48.5161 48.5591 48.6126 48.6799 48.9786 49.0350 49.0753 49.1695 49.2233 49.4392 50.9449 51.3009 51.4560 51.8931 52.3332 52.4514 52.8698 53.3195 53.7326 55.0790 55.4677 56.5661 60.6611 65.0147 65.8129 66.8976 67.0956 67.8251 68.3191 68.7355 69.3496 69.5957 69.8965 71.3177 72.4269 72.6883 73.9361 74.1155 74.2539 74.7035 75.8167 76.4557 80.3864 82.3017 87.9748 88.8805 89.0469 270.2678 686.3928 688.4176 690.9296 692.9910 693.6684 694.6948 696.6689 699.0568 890.4113 891.2397 899.2276 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699185 -0.396612 -0.406455 -0.395012 -0.818377 0.522139 0.527158 0.473590 0.461147 -0.936851 0.468481 -0.900009 0.472877 0.473077 0.474771 -0.892849 0.474671 -0.906448 0.466287 -0.909148 0.458083 0.464910 -0.883823 0.469808 0.466691 -0.870768 0.471539 0.471936 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3008 9.3966 9.4065 9.3950 8.8184 0.4779 0.4728 0.5264 0.5389 8.9369 0.5315 8.9000 0.5271 0.5269 0.5252 8.8928 0.5253 8.9064 0.5337 8.9091 0.5419 0.5351 8.8838 0.5302 0.5333 8.8708 0.5285 0.5281 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6992 -0.3966 -0.4065 -0.3950 -0.8184 0.5221 0.5272 0.4736 0.4611 -0.9369 0.4685 -0.9000 0.4729 0.4731 0.4748 -0.8928 0.4747 -0.9064 0.4663 -0.9091 0.4581 0.4649 -0.8838 0.4698 0.4667 -0.8708 0.4715 0.4719 3.6746 1.0004 0.9965 1.0044 1.8134 0.7493 0.7392 0.7607 0.7740 1.6578 0.8078 1.6724 0.8014 0.8047 0.7597 1.7023 0.7973 1.6457 0.8050 1.6414 0.7824 0.8064 1.6701 0.7637 0.7890 1.6876 0.7722 0.7657 3.6746 1.0004 0.9965 1.0044 1.8134 0.7493 0.7392 0.7607 0.7740 1.6578 0.8078 1.6724 0.8014 0.8047 0.7597 1.7023 0.7973 1.6457 0.8050 1.6414 0.7824 0.8064 1.6701 0.7637 0.7890 1.6876 0.7722 0.7657 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9688 0.9159 0.9562 0.7699 0.5119 0.4745 0.2308 0.2580 0.7592 0.7695 0.6335 0.6310 0.1705 0.6436 0.7601 0.1570 0.1717 0.6380 0.1313 0.1342 0.1569 0.6717 0.7642 0.6710 0.7657 0.7236 0.7471 0.7572 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011309728 -934.227852178343 -1.86588 1.12666 -0.73922 19.40149 -17.71963 1.68185 -3.75025 2.89287 -0.85738 2.02736 5.15313 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3057,-1.6807,.39;.9181,-2.9162,.5484;.045,-1.4498,-.9656;-.8738,-1.6156,1.1199;1.238,-.6377,.9293;2.1899,-.6444,.5376;.9056,.3602,.8431;-3.548,1.8926,-1.353;-2.0384,.9599,2.0359;.5435,1.7317,.6656;.3251,1.7886,-.2983;3.5685,-.4575,-.0404;3.639,.5273,-.0172;-.3332,1.8448,1.1138;4.2101,-.7679,.6088;-2.8054,1.4227,-.9594;-3.0052,.4641,-1.0729;-1.9685,1.831,1.632;-2.3731,1.7197,.7469;-.2467,1.7138,-1.9223;.002,.8121,-2.1546;-1.1971,1.6457,-1.6904;3.4733,2.2468,.1301;3.4397,2.5864,-.7704;2.5567,2.2995,.4346;-3.191,-1.2408,-1.2397;-2.3271,-1.5036,-1.5755;-3.1864,-1.5593,-.3306; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 925.6983730700 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.969e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.041 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3057,-1.6807,.39;.9181,-2.9162,.5484;.045,-1.4498,-.9656;-.8738,-1.6156,1.1199;1.238,-.6377,.9293;2.1899,-.6444,.5376;.9056,.3602,.8431;-3.548,1.8926,-1.353;-2.0384,.9599,2.0359;.5435,1.7317,.6656;.3251,1.7886,-.2983;3.5685,-.4575,-.0404;3.639,.5273,-.0172;-.3332,1.8448,1.1138;4.2101,-.7679,.6088;-2.8054,1.4227,-.9594;-3.0052,.4641,-1.0729;-1.9685,1.831,1.632;-2.3731,1.7197,.7469;-.2467,1.7138,-1.9223;.002,.8121,-2.1546;-1.1971,1.6457,-1.6904;3.4733,2.2468,.1301;3.4397,2.5864,-.7704;2.5567,2.2995,.4346;-3.191,-1.2408,-1.2397;-2.3271,-1.5036,-1.5755;-3.1864,-1.5593,-.3306; 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 1990 GEPOL Volume 1282.0449 GEPOL Surface-area 957.8168 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30926180 925.69837307 -1860.00763487 -3139.14443689 1279.13680202 -0.07728443 -1862.82596974 928.51670794 2.00623850 56.000066681965 56.000066681965 112.000133363930 -59.249771660773 -5.080312820276 -64.330084481049 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6327 -681.6059 -681.5329 -531.0763 -530.6174 -530.5571 -530.4857 -530.4571 -530.4250 -530.2205 -530.2009 -192.1897 -35.6367 -34.3330 -34.2939 -31.4199 -30.7529 -30.6105 -30.5140 -30.2671 -30.1440 -30.0956 -29.7350 -17.6675 -17.1308 -16.3384 -16.2569 -16.2069 -16.1680 -16.0440 -15.9741 -15.9448 -15.8714 -15.2565 -14.9502 -13.6097 -13.3209 -12.9715 -12.9155 -12.8173 -12.6778 -12.5074 -12.4375 -12.1656 -12.1201 -11.9711 -11.7270 -11.4878 -11.2376 -10.4890 -10.4053 -10.3236 -10.2934 -10.2775 -10.0660 -10.0306 2.7103 3.5675 4.2950 4.4984 4.8288 4.9529 6.1226 6.3277 6.7281 7.3945 7.5926 7.6923 8.0541 8.3808 8.6774 8.8392 9.3631 9.4767 10.0014 10.7190 11.6133 12.9614 13.7617 15.0196 21.8504 22.2515 22.5034 22.8930 23.1343 23.9292 24.1312 24.4075 24.8931 25.0456 25.3092 25.4013 25.5785 26.2529 26.3719 26.6029 27.1269 27.6734 27.7767 28.0621 28.3306 28.7877 29.4042 29.4547 29.5683 30.2475 30.6939 30.7766 31.0092 31.1982 31.3141 31.6786 31.8250 32.1553 32.5435 32.7707 33.0473 33.1999 33.4990 33.7041 33.9092 34.2496 34.7332 35.2467 35.5665 36.0836 36.4431 36.9617 37.3422 37.5123 38.0822 38.2667 38.6952 39.1236 39.4158 41.1850 42.0276 45.1362 45.9612 46.2845 46.5585 47.3427 47.6398 47.7309 47.8072 47.9888 48.0812 48.1255 48.2508 48.2748 48.3675 48.3839 48.4968 48.5158 48.5647 48.6121 48.6794 48.9906 49.0302 49.0753 49.1632 49.2243 49.4409 50.9631 51.3127 51.4677 51.8883 52.3345 52.4514 52.8916 53.3297 53.7585 55.1068 55.4663 56.5878 60.6343 65.0257 65.7949 66.8982 67.1526 67.8317 68.3222 68.7466 69.3707 69.6109 69.9039 71.3624 72.4526 72.6818 73.9765 74.1225 74.2053 74.7352 75.8590 76.4517 80.4029 82.2871 88.0071 88.9540 89.0143 270.2912 686.4010 688.4077 690.9187 692.9911 693.6960 694.6932 696.6653 699.0527 890.4464 891.2417 899.2476 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698706 -0.394727 -0.405576 -0.396322 -0.818921 0.521980 0.527141 0.473479 0.461090 -0.937692 0.468585 -0.900350 0.472927 0.473123 0.474765 -0.892954 0.474638 -0.906218 0.466046 -0.908481 0.458336 0.464778 -0.883855 0.469933 0.466802 -0.870633 0.471454 0.471944 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3013 9.3947 9.4056 9.3963 8.8189 0.4780 0.4729 0.5265 0.5389 8.9377 0.5314 8.9004 0.5271 0.5269 0.5252 8.8930 0.5254 8.9062 0.5340 8.9085 0.5417 0.5352 8.8839 0.5301 0.5332 8.8706 0.5285 0.5281 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6987 -0.3947 -0.4056 -0.3963 -0.8189 0.5220 0.5271 0.4735 0.4611 -0.9377 0.4686 -0.9004 0.4729 0.4731 0.4748 -0.8930 0.4746 -0.9062 0.4660 -0.9085 0.4583 0.4648 -0.8839 0.4699 0.4668 -0.8706 0.4715 0.4719 3.6754 1.0028 0.9975 1.0028 1.8126 0.7496 0.7394 0.7609 0.7743 1.6566 0.8077 1.6719 0.8015 0.8046 0.7598 1.7017 0.7974 1.6460 0.8051 1.6423 0.7820 0.8066 1.6703 0.7636 0.7891 1.6877 0.7722 0.7658 3.6754 1.0028 0.9975 1.0028 1.8126 0.7496 0.7394 0.7609 0.7743 1.6566 0.8077 1.6719 0.8015 0.8046 0.7598 1.7017 0.7974 1.6460 0.8051 1.6423 0.7820 0.8066 1.6703 0.7636 0.7891 1.6877 0.7722 0.7658 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9713 0.9179 0.9537 0.7683 0.5117 0.4756 0.2311 0.2571 0.7592 0.7694 0.6329 0.6310 0.1709 0.6429 0.7600 0.1576 0.1714 0.6381 0.1310 0.1340 0.1569 0.6722 0.7644 0.6713 0.7655 0.7232 0.7473 0.7570 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011315297 -934.227957005149 -1.76773 1.04898 -0.71875 19.30819 -17.65481 1.65338 -3.81275 2.93059 -0.88216 2.00711 5.10166 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3035,-1.6774,.3852;.9179,-2.9107,.5415;.0399,-1.4463,-.9692;-.876,-1.6111,1.1167;1.2356,-.6346,.926;2.191,-.6457,.5414;.9055,.3636,.8391;-3.5495,1.8948,-1.3483;-2.0369,.9534,2.0367;.5419,1.7328,.6618;.3245,1.7887,-.3026;3.5732,-.4584,-.0305;3.6417,.5267,-.0115;-.3342,1.8453,1.1117;4.2109,-.7678,.6226;-2.808,1.4221,-.957;-3.006,.4637,-1.0734;-1.9652,1.8259,1.6357;-2.3708,1.7174,.7503;-.2479,1.7129,-1.9235;-.0009,.8128,-2.16;-1.1979,1.6462,-1.691;3.4743,2.245,.1267;3.4401,2.58,-.7754;2.5583,2.3,.4331;-3.1897,-1.2417,-1.2363;-2.3274,-1.503,-1.5768;-3.1816,-1.5611,-.3278; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 926.0268584167 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.969e-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 0.015 sec Total time needed 0.030 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3035,-1.6774,.3852;.9179,-2.9107,.5415;.0399,-1.4463,-.9692;-.876,-1.6111,1.1167;1.2356,-.6346,.926;2.191,-.6457,.5414;.9055,.3636,.8391;-3.5495,1.8948,-1.3483;-2.0369,.9534,2.0367;.5419,1.7328,.6618;.3245,1.7887,-.3026;3.5732,-.4584,-.0305;3.6417,.5267,-.0115;-.3342,1.8453,1.1117;4.2109,-.7678,.6226;-2.808,1.4221,-.957;-3.006,.4637,-1.0734;-1.9652,1.8259,1.6357;-2.3708,1.7174,.7503;-.2479,1.7129,-1.9235;-.0009,.8128,-2.16;-1.1979,1.6462,-1.691;3.4743,2.245,.1267;3.4401,2.58,-.7754;2.5583,2.3,.4331;-3.1897,-1.2417,-1.2363;-2.3274,-1.503,-1.5768;-3.1816,-1.5611,-.3278; 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 1989 GEPOL Volume 1281.6502 GEPOL Surface-area 957.0473 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30933809 926.02685842 -1860.33619650 -3139.81618132 1279.47998481 -0.07697626 -1862.83105664 928.52171855 2.00623315 56.000067826796 56.000067826796 112.000135653592 -59.250438668017 -5.080420925930 -64.330859593946 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6367 -681.6024 -681.5453 -531.0670 -530.6147 -530.5510 -530.4858 -530.4525 -530.4162 -530.2255 -530.2063 -192.1878 -35.6413 -34.3350 -34.3018 -31.4113 -30.7516 -30.6089 -30.5125 -30.2635 -30.1505 -30.0928 -29.7343 -17.6649 -17.1326 -16.3430 -16.2681 -16.2137 -16.1740 -16.0470 -15.9741 -15.9510 -15.8789 -15.2564 -14.9573 -13.6043 -13.3183 -12.9685 -12.9116 -12.8210 -12.6755 -12.5090 -12.4324 -12.1609 -12.1186 -11.9762 -11.7247 -11.4911 -11.2336 -10.4845 -10.4044 -10.3225 -10.2928 -10.2741 -10.0691 -10.0306 2.7141 3.5697 4.2983 4.4996 4.8304 4.9579 6.1251 6.3343 6.7281 7.3928 7.5917 7.6962 8.0569 8.3842 8.6775 8.8417 9.3638 9.4862 10.0113 10.7209 11.6111 12.9519 13.7887 15.0219 21.8493 22.2561 22.5084 22.8956 23.1441 23.9270 24.1385 24.4019 24.8801 25.0375 25.3013 25.3995 25.5724 26.2579 26.3759 26.6006 27.1172 27.6661 27.7709 28.0438 28.3293 28.7869 29.4083 29.4473 29.5653 30.2397 30.6906 30.7882 31.0107 31.1896 31.3148 31.6693 31.8286 32.1568 32.5497 32.7707 33.0436 33.2050 33.4939 33.7155 33.9146 34.2527 34.7338 35.2670 35.5652 36.0996 36.4638 36.9686 37.3483 37.5267 38.0996 38.2491 38.6899 39.1260 39.4266 41.1878 42.0303 45.1324 45.9845 46.2580 46.5534 47.3429 47.6508 47.7413 47.8252 47.9969 48.0812 48.1282 48.2501 48.2775 48.3776 48.3873 48.4982 48.5151 48.5645 48.6131 48.6781 48.9943 49.0278 49.0784 49.1616 49.2233 49.4439 50.9716 51.3200 51.4772 51.8858 52.3274 52.4650 52.9037 53.3257 53.7730 55.1099 55.4576 56.5961 60.6245 65.0325 65.7741 66.8911 67.1825 67.8199 68.3058 68.7631 69.3871 69.6246 69.9144 71.4063 72.4672 72.6803 73.9977 74.1146 74.1663 74.7535 75.9016 76.4617 80.4462 82.2868 88.0215 88.9688 89.0233 270.3022 686.4069 688.4021 690.9117 692.9832 693.7066 694.6869 696.6637 699.0596 890.4590 891.2396 899.2529 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698577 -0.393614 -0.405189 -0.397163 -0.819340 0.521809 0.527130 0.473447 0.461142 -0.938106 0.468793 -0.900595 0.472974 0.473168 0.474736 -0.893166 0.474646 -0.906014 0.465992 -0.908325 0.458555 0.464779 -0.883672 0.470017 0.466820 -0.870803 0.471480 0.471922 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3014 9.3936 9.4052 9.3972 8.8193 0.4782 0.4729 0.5266 0.5389 8.9381 0.5312 8.9006 0.5270 0.5268 0.5253 8.8932 0.5254 8.9060 0.5340 8.9083 0.5414 0.5352 8.8837 0.5300 0.5332 8.8708 0.5285 0.5281 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6986 -0.3936 -0.4052 -0.3972 -0.8193 0.5218 0.5271 0.4734 0.4611 -0.9381 0.4688 -0.9006 0.4730 0.4732 0.4747 -0.8932 0.4746 -0.9060 0.4660 -0.9083 0.4586 0.4648 -0.8837 0.4700 0.4668 -0.8708 0.4715 0.4719 3.6754 1.0042 0.9982 1.0016 1.8118 0.7498 0.7394 0.7609 0.7743 1.6560 0.8075 1.6715 0.8015 0.8046 0.7599 1.7012 0.7975 1.6464 0.8051 1.6426 0.7818 0.8066 1.6706 0.7636 0.7890 1.6875 0.7722 0.7660 3.6754 1.0042 0.9982 1.0016 1.8118 0.7498 0.7394 0.7609 0.7743 1.6560 0.8075 1.6715 0.8015 0.8046 0.7599 1.7012 0.7975 1.6464 0.8051 1.6426 0.7818 0.8066 1.6706 0.7636 0.7890 1.6875 0.7722 0.7660 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9727 0.9183 0.9521 0.7678 0.5119 0.4751 0.2311 0.2575 0.7592 0.7693 0.6325 0.6306 0.1710 0.6425 0.7600 0.1579 0.1717 0.6381 0.1309 0.1337 0.1568 0.6723 0.7642 0.6716 0.7654 0.7233 0.7471 0.7569 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011321225 -934.227988107019 -1.74549 1.03279 -0.71271 19.27290 -17.62329 1.64961 -3.77650 2.89239 -0.88411 2.00270 5.09046 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3037,-1.6737,.3719;.9247,-2.9026,.5217;.0385,-1.4384,-.9813;-.878,-1.6141,1.1028;1.2297,-.6291,.9194;2.191,-.6455,.5494;.9016,.3702,.8285;-3.5566,1.8981,-1.3397;-2.0299,.9437,2.0382;.5377,1.7348,.6525;.3185,1.791,-.3118;3.5831,-.4622,-.0029;3.6498,.5235,.0054;-.3369,1.8441,1.1071;4.2131,-.7668,.6595;-2.8133,1.4248,-.9531;-3.011,.4658,-1.0632;-1.9607,1.8181,1.6402;-2.3698,1.7118,.756;-.2533,1.7116,-1.9302;-.01,.8103,-2.1639;-1.2024,1.6497,-1.6944;3.4762,2.2405,.1183;3.4439,2.5656,-.7874;2.5597,2.298,.4228;-3.1854,-1.2405,-1.2298;-2.3219,-1.4977,-1.5705;-3.1757,-1.5573,-.3203; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 926.4556241367 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.963e-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 0.013 sec Total time needed 0.028 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3037,-1.6737,.3719;.9247,-2.9026,.5217;.0385,-1.4384,-.9813;-.878,-1.6141,1.1028;1.2297,-.6291,.9194;2.191,-.6455,.5494;.9016,.3702,.8285;-3.5566,1.8981,-1.3397;-2.0299,.9437,2.0382;.5377,1.7348,.6525;.3185,1.791,-.3118;3.5831,-.4622,-.0029;3.6498,.5235,.0054;-.3369,1.8441,1.1071;4.2131,-.7668,.6595;-2.8133,1.4248,-.9531;-3.011,.4658,-1.0632;-1.9607,1.8181,1.6402;-2.3698,1.7118,.756;-.2533,1.7116,-1.9302;-.01,.8103,-2.1639;-1.2024,1.6497,-1.6944;3.4762,2.2405,.1183;3.4439,2.5656,-.7874;2.5597,2.298,.4228;-3.1854,-1.2405,-1.2298;-2.3219,-1.4977,-1.5705;-3.1757,-1.5573,-.3203; 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 1989 GEPOL Volume 1280.8207 GEPOL Surface-area 955.2431 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30946319 926.45562414 -1860.76508733 -3140.66694592 1279.90185859 -0.07671912 -1862.83062492 928.52116174 2.00623389 56.000059968929 56.000059968929 112.000119937859 -59.250620464870 -5.080548680407 -64.331169145277 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6372 -681.5978 -681.5521 -531.0570 -530.6108 -530.5403 -530.4876 -530.4459 -530.4165 -530.2337 -530.2063 -192.1852 -35.6447 -34.3389 -34.3044 -31.4011 -30.7484 -30.6073 -30.5119 -30.2583 -30.1581 -30.0884 -29.7347 -17.6609 -17.1358 -16.3494 -16.2773 -16.2219 -16.1774 -16.0484 -15.9748 -15.9609 -15.8843 -15.2546 -14.9635 -13.5991 -13.3131 -12.9668 -12.9062 -12.8250 -12.6720 -12.5115 -12.4256 -12.1539 -12.1159 -11.9806 -11.7246 -11.4937 -11.2265 -10.4802 -10.4017 -10.3219 -10.2912 -10.2715 -10.0727 -10.0336 2.7164 3.5733 4.3016 4.5025 4.8317 4.9614 6.1286 6.3438 6.7313 7.3951 7.5884 7.6986 8.0636 8.3906 8.6765 8.8507 9.3625 9.4952 10.0303 10.7278 11.6183 12.9372 13.8289 15.0268 21.8511 22.2661 22.5232 22.8932 23.1533 23.9222 24.1494 24.3956 24.8590 25.0290 25.2899 25.3972 25.5619 26.2663 26.3791 26.5981 27.1088 27.6571 27.7672 28.0245 28.3258 28.7791 29.4008 29.4514 29.5602 30.2339 30.6798 30.7887 31.0181 31.1862 31.3172 31.6633 31.8254 32.1556 32.5619 32.7642 33.0380 33.2177 33.4915 33.7284 33.9185 34.2590 34.7366 35.3031 35.5658 36.1033 36.4880 36.9860 37.3623 37.5636 38.1338 38.2331 38.7416 39.1437 39.4834 41.1906 42.0312 45.1252 46.0059 46.2220 46.5559 47.3472 47.6605 47.7524 47.8522 48.0090 48.0805 48.1302 48.2504 48.2803 48.3870 48.3943 48.5023 48.5168 48.5627 48.6179 48.6804 48.9993 49.0289 49.0858 49.1701 49.2246 49.4554 50.9763 51.3312 51.4894 51.8744 52.3262 52.4870 52.9119 53.3205 53.7857 55.1179 55.4486 56.6052 60.6304 65.0406 65.7547 66.8881 67.1990 67.7985 68.2784 68.7877 69.3990 69.6434 69.9403 71.4534 72.4678 72.6804 74.0245 74.0926 74.1354 74.7484 75.9536 76.4859 80.5200 82.3045 88.0337 88.9612 89.0612 270.3153 686.4199 688.4054 690.9165 692.9820 693.7163 694.6803 696.6686 699.0860 890.4665 891.2449 899.2608 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698533 -0.392203 -0.404941 -0.398283 -0.820006 0.521672 0.527313 0.473439 0.461318 -0.938525 0.469023 -0.901052 0.473117 0.473454 0.474642 -0.893304 0.474537 -0.905700 0.465916 -0.907967 0.458664 0.464650 -0.883440 0.470163 0.466845 -0.871141 0.471498 0.471782 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3015 9.3922 9.4049 9.3983 8.8200 0.4783 0.4727 0.5266 0.5387 8.9385 0.5310 8.9011 0.5269 0.5265 0.5254 8.8933 0.5255 8.9057 0.5341 8.9080 0.5413 0.5353 8.8834 0.5298 0.5332 8.8711 0.5285 0.5282 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6985 -0.3922 -0.4049 -0.3983 -0.8200 0.5217 0.5273 0.4734 0.4613 -0.9385 0.4690 -0.9011 0.4731 0.4735 0.4746 -0.8933 0.4745 -0.9057 0.4659 -0.9080 0.4587 0.4647 -0.8834 0.4702 0.4668 -0.8711 0.4715 0.4718 3.6753 1.0061 0.9987 1.0002 1.8105 0.7501 0.7390 0.7610 0.7742 1.6553 0.8074 1.6708 0.8013 0.8043 0.7600 1.7007 0.7976 1.6470 0.8052 1.6433 0.7820 0.8067 1.6709 0.7634 0.7889 1.6871 0.7725 0.7663 3.6753 1.0061 0.9987 1.0002 1.8105 0.7501 0.7390 0.7610 0.7742 1.6553 0.8074 1.6708 0.8013 0.8043 0.7600 1.7007 0.7976 1.6470 0.8052 1.6433 0.7820 0.8067 1.6709 0.7634 0.7889 1.6871 0.7725 0.7663 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9744 0.9177 0.9500 0.7681 0.5123 0.4731 0.2307 0.2590 0.7591 0.7690 0.6318 0.6295 0.1715 0.6421 0.7600 0.1581 0.1725 0.6382 0.1310 0.1332 0.1567 0.6723 0.7637 0.6722 0.7653 0.7236 0.7466 0.7567 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011332835 -934.227991330983 -1.75541 1.03817 -0.71723 19.23796 -17.58538 1.65259 -3.63637 2.78921 -0.84716 1.99077 5.06013 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3037,-1.6737,.3719;.9247,-2.9026,.5217;.0385,-1.4384,-.9813;-.878,-1.6141,1.1028;1.2297,-.6291,.9194;2.191,-.6455,.5494;.9016,.3702,.8285;-3.5566,1.8981,-1.3397;-2.0299,.9437,2.0382;.5377,1.7348,.6525;.3185,1.791,-.3118;3.5831,-.4622,-.0029;3.6498,.5235,.0054;-.3369,1.8441,1.1071;4.2131,-.7668,.6595;-2.8133,1.4248,-.9531;-3.011,.4658,-1.0632;-1.9607,1.8181,1.6402;-2.3698,1.7118,.756;-.2533,1.7116,-1.9302;-.01,.8103,-2.1639;-1.2024,1.6497,-1.6944;3.4762,2.2405,.1183;3.4439,2.5656,-.7874;2.5597,2.298,.4228;-3.1854,-1.2405,-1.2298;-2.3219,-1.4977,-1.5705;-3.1757,-1.5573,-.3203; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 926.4556241367 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.963e-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 0.031 sec Total time needed 0.046 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3037,-1.6737,.3719;.9247,-2.9026,.5217;.0385,-1.4384,-.9813;-.878,-1.6141,1.1028;1.2297,-.6291,.9194;2.191,-.6455,.5494;.9016,.3702,.8285;-3.5566,1.8981,-1.3397;-2.0299,.9437,2.0382;.5377,1.7348,.6525;.3185,1.791,-.3118;3.5831,-.4622,-.0029;3.6498,.5235,.0054;-.3369,1.8441,1.1071;4.2131,-.7668,.6595;-2.8133,1.4248,-.9531;-3.011,.4658,-1.0632;-1.9607,1.8181,1.6402;-2.3698,1.7118,.756;-.2533,1.7116,-1.9302;-.01,.8103,-2.1639;-1.2024,1.6497,-1.6944;3.4762,2.2405,.1183;3.4439,2.5656,-.7874;2.5597,2.298,.4228;-3.1854,-1.2405,-1.2298;-2.3219,-1.4977,-1.5705;-3.1757,-1.5573,-.3203; 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 1989 GEPOL Volume 1280.8207 GEPOL Surface-area 955.2431 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30948302 926.45562414 -1860.76510716 -3140.66806445 1279.90295729 -0.07672008 -1862.83192810 928.52244508 2.00623252 56.000059968340 56.000059968340 112.000119936679 -59.250657038963 -5.080550084605 -64.331207123568 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-10.0736 -10.0341 2.7163 3.5732 4.3015 4.5023 4.8316 4.9613 6.1285 6.3437 6.7312 7.3951 7.5881 7.6985 8.0634 8.3905 8.6761 8.8504 9.3624 9.4950 10.0307 10.7279 11.6188 12.9372 13.8289 15.0268 21.8513 22.2660 22.5232 22.8931 23.1533 23.9220 24.1492 24.3955 24.8589 25.0288 25.2897 25.3971 25.5614 26.2661 26.3789 26.5977 27.1086 27.6570 27.7667 28.0245 28.3257 28.7789 29.4006 29.4512 29.5600 30.2338 30.6797 30.7881 31.0178 31.1860 31.3168 31.6631 31.8251 32.1554 32.5617 32.7641 33.0377 33.2173 33.4913 33.7282 33.9182 34.2587 34.7358 35.3029 35.5655 36.1035 36.4880 36.9857 37.3623 37.5635 38.1336 38.2329 38.7411 39.1435 39.4832 41.1905 42.0315 45.1252 46.0055 46.2221 46.5556 47.3468 47.6606 47.7524 47.8522 48.0087 48.0799 48.1297 48.2503 48.2799 48.3866 48.3945 48.5023 48.5163 48.5621 48.6179 48.6801 48.9990 49.0285 49.0854 49.1696 49.2241 49.4551 50.9761 51.3310 51.4894 51.8741 52.3258 52.4875 52.9118 53.3202 53.7856 55.1176 55.4480 56.6052 60.6309 65.0406 65.7541 66.8884 67.1988 67.7979 68.2778 68.7873 69.3989 69.6434 69.9405 71.4534 72.4677 72.6798 74.0241 74.0919 74.1350 74.7483 75.9537 76.4864 80.5208 82.3051 88.0334 88.9611 89.0609 270.3155 686.4191 688.4037 690.9155 692.9797 693.7156 694.6795 696.6685 699.0885 890.4648 891.2438 899.2594 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698545 -0.392235 -0.404987 -0.398253 -0.819937 0.521660 0.527297 0.473442 0.461320 -0.938515 0.469025 -0.901087 0.473138 0.473454 0.474648 -0.893304 0.474539 -0.905704 0.465917 -0.908032 0.458697 0.464674 -0.883477 0.470183 0.466856 -0.871148 0.471504 0.471781 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3015 9.3922 9.4050 9.3983 8.8199 0.4783 0.4727 0.5266 0.5387 8.9385 0.5310 8.9011 0.5269 0.5265 0.5254 8.8933 0.5255 8.9057 0.5341 8.9080 0.5413 0.5353 8.8835 0.5298 0.5331 8.8711 0.5285 0.5282 5.0000 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