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:.7136,-1.4406,.2692;.3255,-.7308,-.8681;-.0358,-2.6069,.3641;2.0743,-1.7222,.2144;.4688,-.6332,1.5119;1.1232,.1471,1.6618;-.507,-.225,1.609;1.8557,1.898,-1.1147;-.5313,2.3252,-.335;-1.7703,.3896,1.7074;-2.3838,-.2282,1.2585;1.9973,1.3641,1.8486;1.5979,1.8882,2.5536;-1.6868,1.1559,1.0791;1.8076,1.8656,1.0173;1.3448,2.4798,-.5051;1.6759,3.3712,-.6568;-1.4882,2.2856,-.1592;-1.8543,1.7173,-.8677;-2.5562,.4455,-1.9606;-2.8871,-.1855,-1.2963;-1.7368,.0454,-2.2686;2.8214,.7879,-2.0395;2.1772,.3156,-2.5786;3.0914,.1364,-1.3821;-3.2338,-1.3505,.1238;-2.6628,-2.1255,.0523;-4.1046,-1.6953,.3584; 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 946.2943224618 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 1.987e-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 0.010 sec Total time needed 0.024 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:.7136,-1.4406,.2692;.3255,-.7308,-.8681;-.0358,-2.6069,.3641;2.0743,-1.7222,.2144;.4688,-.6332,1.5119;1.1232,.1471,1.6618;-.507,-.225,1.609;1.8557,1.898,-1.1147;-.5313,2.3252,-.335;-1.7703,.3896,1.7074;-2.3838,-.2282,1.2585;1.9973,1.3641,1.8486;1.5979,1.8882,2.5536;-1.6868,1.1559,1.0791;1.8076,1.8656,1.0173;1.3448,2.4798,-.5051;1.6759,3.3712,-.6568;-1.4882,2.2856,-.1592;-1.8543,1.7173,-.8677;-2.5562,.4455,-1.9606;-2.8871,-.1855,-1.2963;-1.7368,.0454,-2.2686;2.8214,.7879,-2.0395;2.1772,.3156,-2.5786;3.0914,.1364,-1.3821;-3.2338,-1.3505,.1238;-2.6628,-2.1255,.0523;-4.1046,-1.6953,.3584; 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 2007 GEPOL Volume 1282.1247 GEPOL Surface-area 950.9084 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31017682 946.29432246 -1880.60449928 -3181.03723371 1300.43273443 -0.07976847 -1862.81025942 928.50008260 2.00625751 56.000099883325 56.000099883325 112.000199766650 -59.248500764539 -5.080527865274 -64.329028629814 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 -681.5810 -681.5608 -681.5543 -530.9931 -530.8691 -530.6139 -530.5193 -530.4866 -530.3466 -530.1848 -529.9227 -192.1578 -35.6110 -34.3198 -34.2520 -31.3434 -30.8069 -30.7195 -30.4565 -30.2992 -30.1271 -29.9975 -29.6191 -17.5806 -17.1108 -16.4716 -16.3879 -16.1577 -16.1211 -16.1067 -15.9732 -15.8994 -15.7855 -15.2127 -14.9508 -13.5431 -13.3388 -13.1345 -12.9543 -12.8291 -12.4818 -12.4766 -12.3816 -12.1209 -12.0755 -11.8470 -11.6915 -11.4619 -11.2553 -10.6104 -10.4077 -10.3718 -10.3301 -10.1936 -10.0569 -9.8274 2.7131 3.2951 4.2405 4.5527 4.9848 5.7179 5.7699 6.0334 6.9038 7.2620 7.4539 7.7169 8.2740 8.5010 8.5393 9.0560 9.3098 9.6305 10.1214 10.5407 11.4983 13.0252 14.0482 15.0046 21.7663 22.4978 22.6855 22.9641 23.3378 23.7034 24.1854 24.4090 24.6686 25.0800 25.3584 25.7585 25.9108 26.0858 26.4475 26.7426 27.0917 27.2847 27.6753 27.8589 28.4569 28.9083 29.2711 29.6335 29.7564 30.0005 30.4108 30.8349 31.1071 31.3006 31.6655 31.8039 31.9982 32.3288 32.3800 32.7271 33.1408 33.2847 33.4912 33.7308 34.0407 34.3307 34.7517 35.0277 35.5537 36.4184 36.6990 36.9386 37.0827 37.3114 37.5964 38.0833 38.4115 39.2301 39.5646 40.9338 41.9103 45.2306 46.0269 46.1934 46.8526 47.4196 47.6181 47.6326 47.9370 48.0245 48.0726 48.1348 48.1956 48.2337 48.3529 48.3905 48.4636 48.6469 48.7043 48.7066 48.7818 48.8256 48.9488 49.1062 49.1837 49.2756 49.7426 50.9178 51.5480 52.0620 52.3459 52.6172 52.8535 53.4826 53.9078 54.7396 55.8592 56.1593 57.0429 60.5390 64.9334 65.0381 66.9027 67.5476 67.5607 68.5889 69.2233 69.5290 69.7153 70.3128 71.2337 72.4353 72.7064 73.4462 74.0860 74.5055 75.0004 75.6841 76.7732 80.6394 82.7383 88.1273 88.9434 89.1113 270.2636 686.7681 687.5180 691.3790 692.2070 693.3903 695.6791 696.7929 699.0717 890.7053 891.6226 899.5023 -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 0.699881 -0.404059 -0.395599 -0.399967 -0.821987 0.518601 0.522493 0.476839 0.456304 -0.936140 0.471916 -0.903917 0.473327 0.466774 0.477241 -0.891131 0.473571 -0.939718 0.451830 -0.904032 0.461963 0.456843 -0.868778 0.472095 0.472693 -0.853218 0.481208 0.484968 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 4.3001 9.4041 9.3956 9.4000 8.8220 0.4814 0.4775 0.5232 0.5437 8.9361 0.5281 8.9039 0.5267 0.5332 0.5228 8.8911 0.5264 8.9397 0.5482 8.9040 0.5380 0.5432 8.8688 0.5279 0.5273 8.8532 0.5188 0.5150 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 0.6999 -0.4041 -0.3956 -0.4000 -0.8220 0.5186 0.5225 0.4768 0.4563 -0.9361 0.4719 -0.9039 0.4733 0.4668 0.4772 -0.8911 0.4736 -0.9397 0.4518 -0.9040 0.4620 0.4568 -0.8688 0.4721 0.4727 -0.8532 0.4812 0.4850 3.6737 0.9998 1.0038 0.9971 1.8078 0.7534 0.7449 0.7951 0.8118 1.6376 0.7984 1.6660 0.7615 0.8126 0.7955 1.7030 0.7603 1.6068 0.8216 1.6388 0.8051 0.7816 1.6904 0.7649 0.7678 1.7446 0.7572 0.7502 3.6737 0.9998 1.0038 0.9971 1.8078 0.7534 0.7449 0.7951 0.8118 1.6376 0.7984 1.6660 0.7615 0.8126 0.7955 1.7030 0.7603 1.6068 0.8216 1.6388 0.8051 0.7816 1.6904 0.7649 0.7678 1.7446 0.7572 0.7502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9339 0.9586 0.9479 0.7643 0.5169 0.4675 0.2317 0.2722 0.6397 0.1524 0.1086 0.7005 0.6723 0.6275 0.1235 0.7607 0.6368 0.1832 0.1561 0.7591 0.6781 0.1427 0.6972 0.7685 0.1067 0.7583 0.7520 0.7417 0.7484 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 15 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011647325 -934.228688223882 -7.96764 7.12963 -0.83801 16.11332 -15.26291 0.85040 -1.05063 0.62655 -0.42408 1.26700 3.22046 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:.7123,-1.4416,.269;.326,-.7321,-.8693;-.0383,-2.6076,.3643;2.0727,-1.7253,.215;.4672,-.6332,1.5108;1.1223,.1462,1.6613;-.5085,-.2242,1.6079;1.8551,1.8992,-1.114;-.5333,2.3258,-.3343;-1.7711,.3917,1.7078;-2.384,-.2274,1.2601;1.9981,1.3618,1.8477;1.6029,1.8839,2.5554;-1.6892,1.1565,1.0775;1.8054,1.8658,1.0194;1.3445,2.4792,-.5027;1.6744,3.3711,-.6534;-1.4904,2.2844,-.1614;-1.8533,1.7147,-.8701;-2.5534,.4422,-1.9638;-2.8844,-.1863,-1.2979;-1.7335,.0415,-2.2688;2.8204,.7927,-2.0438;2.1769,.3143,-2.5774;3.0998,.145,-1.3875;-3.233,-1.3489,.1271;-2.666,-2.1249,.0588;-4.1037,-1.6897,.3592; 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 946.2471412332 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 1.987e-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 0.037 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:.7123,-1.4416,.269;.326,-.7321,-.8693;-.0383,-2.6076,.3643;2.0727,-1.7253,.215;.4672,-.6332,1.5108;1.1223,.1462,1.6613;-.5085,-.2242,1.6079;1.8551,1.8992,-1.114;-.5333,2.3258,-.3343;-1.7711,.3917,1.7078;-2.384,-.2274,1.2601;1.9981,1.3618,1.8477;1.6029,1.8839,2.5554;-1.6892,1.1565,1.0775;1.8054,1.8658,1.0194;1.3445,2.4792,-.5027;1.6744,3.3711,-.6534;-1.4904,2.2844,-.1614;-1.8533,1.7147,-.8701;-2.5534,.4422,-1.9638;-2.8844,-.1863,-1.2979;-1.7335,.0415,-2.2688;2.8204,.7927,-2.0438;2.1769,.3143,-2.5774;3.0998,.145,-1.3875;-3.233,-1.3489,.1271;-2.666,-2.1249,.0588;-4.1037,-1.6897,.3592; 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 2005 GEPOL Volume 1282.0387 GEPOL Surface-area 951.1959 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31008962 946.24714123 -1880.55723085 -3180.94004239 1300.38281154 -0.07980608 -1862.82663971 928.51655010 2.00623957 56.000096950356 56.000096950356 112.000193900712 -59.250694457312 -5.080663460154 -64.331357917467 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 -681.5753 -681.5583 -681.5554 -530.9979 -530.8628 -530.6108 -530.5109 -530.4886 -530.3423 -530.1862 -529.9245 -192.1579 -35.6074 -34.3148 -34.2508 -31.3459 -30.8285 -30.7257 -30.4640 -30.3052 -30.1334 -30.0013 -29.6234 -17.5810 -17.1121 -16.4907 -16.3917 -16.1629 -16.1244 -16.1101 -15.9764 -15.9017 -15.7881 -15.2112 -14.9473 -13.5478 -13.3409 -13.1369 -12.9516 -12.8280 -12.4823 -12.4790 -12.3819 -12.1216 -12.0760 -11.8469 -11.6942 -11.4599 -11.2554 -10.6160 -10.4093 -10.3736 -10.3305 -10.1935 -10.0595 -9.8299 2.7181 3.3021 4.2442 4.5576 4.9894 5.7234 5.7833 6.0420 6.9043 7.2630 7.4601 7.7210 8.2746 8.5025 8.5314 9.0634 9.3106 9.6325 10.1239 10.5399 11.5004 13.0208 14.0389 14.9975 21.7642 22.4997 22.6848 22.9649 23.3380 23.6985 24.1875 24.4094 24.6723 25.0794 25.3619 25.7651 25.9197 26.0911 26.4602 26.7529 27.0903 27.3130 27.6834 27.8634 28.4563 28.9084 29.2769 29.6360 29.7577 30.0027 30.4111 30.8404 31.1032 31.3027 31.6736 31.8056 31.9973 32.3240 32.3860 32.7284 33.1450 33.2878 33.4890 33.7343 34.0437 34.3264 34.7509 35.0279 35.5510 36.4214 36.7040 36.9410 37.0562 37.3181 37.5888 38.0943 38.4109 39.2224 39.5575 40.9353 41.9121 45.2276 46.0345 46.1886 46.8573 47.4121 47.6140 47.6287 47.9331 48.0156 48.0659 48.1275 48.1913 48.2289 48.3489 48.3886 48.4618 48.6448 48.7013 48.7038 48.7792 48.8207 48.9448 49.1044 49.1797 49.2706 49.7408 50.9122 51.5427 52.0635 52.3452 52.6155 52.8526 53.4829 53.9046 54.7361 55.8569 56.1480 57.0353 60.5408 64.9922 65.0557 66.8974 67.5474 67.5481 68.6084 69.2459 69.5363 69.7225 70.3147 71.2477 72.4648 72.7830 73.4569 74.0890 74.5104 75.0336 75.7035 76.7914 80.6426 82.7327 88.1154 88.9436 89.0998 270.2594 686.7778 687.5197 691.3817 692.2081 693.3947 695.6816 696.8031 699.0717 890.6996 891.6130 899.4901 -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 0.700104 -0.404151 -0.395942 -0.399957 -0.822058 0.518677 0.522450 0.476872 0.456312 -0.936168 0.472015 -0.903976 0.473257 0.466759 0.477318 -0.891165 0.473568 -0.939570 0.451860 -0.903898 0.461958 0.456862 -0.868725 0.472100 0.472753 -0.853282 0.481179 0.484847 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 4.2999 9.4042 9.3959 9.4000 8.8221 0.4813 0.4776 0.5231 0.5437 8.9362 0.5280 8.9040 0.5267 0.5332 0.5227 8.8912 0.5264 8.9396 0.5481 8.9039 0.5380 0.5431 8.8687 0.5279 0.5272 8.8533 0.5188 0.5152 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 0.7001 -0.4042 -0.3959 -0.4000 -0.8221 0.5187 0.5224 0.4769 0.4563 -0.9362 0.4720 -0.9040 0.4733 0.4668 0.4773 -0.8912 0.4736 -0.9396 0.4519 -0.9039 0.4620 0.4569 -0.8687 0.4721 0.4728 -0.8533 0.4812 0.4848 3.6734 0.9997 1.0033 0.9971 1.8076 0.7534 0.7449 0.7951 0.8118 1.6376 0.7983 1.6658 0.7615 0.8126 0.7955 1.7030 0.7603 1.6070 0.8216 1.6389 0.8050 0.7817 1.6904 0.7649 0.7674 1.7444 0.7572 0.7503 3.6734 0.9997 1.0033 0.9971 1.8076 0.7534 0.7449 0.7951 0.8118 1.6376 0.7983 1.6658 0.7615 0.8126 0.7955 1.7030 0.7603 1.6070 0.8216 1.6389 0.8050 0.7817 1.6904 0.7649 0.7674 1.7444 0.7572 0.7503 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9337 0.9581 0.9484 0.7644 0.5169 0.4672 0.2317 0.2725 0.6398 0.1523 0.1085 0.7007 0.6721 0.6275 0.1235 0.7608 0.6367 0.1832 0.1562 0.7591 0.6781 0.1427 0.6976 0.7685 0.1063 0.7582 0.7523 0.7418 0.7485 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 15 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011644443 -934.228682337542 -7.95160 7.12235 -0.82924 16.12814 -15.27027 0.85787 -1.03948 0.62871 -0.41078 1.26187 3.20743 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:.7078,-1.4448,.2687;.3241,-.7359,-.8713;-.0452,-2.6098,.3655;2.0675,-1.7319,.216;.4632,-.634,1.5087;1.1203,.1431,1.6596;-.512,-.2225,1.6069;1.8525,1.902,-1.1118;-.5374,2.3235,-.3371;-1.7725,.3962,1.7088;-2.3865,-.2224,1.2615;2.0001,1.355,1.8496;1.6077,1.8782,2.5568;-1.6903,1.1595,1.0766;1.8117,1.8599,1.0215;1.3433,2.4783,-.496;1.6711,3.3712,-.645;-1.4945,2.2816,-.166;-1.8561,1.7118,-.875;-2.5449,.4337,-1.97;-2.8773,-.1927,-1.3039;-1.7246,.0318,-2.2718;2.8219,.8065,-2.0531;2.1789,.3189,-2.5784;3.1163,.1643,-1.3986;-3.2331,-1.3445,.1359;-2.6716,-2.1232,.0723;-4.1047,-1.679,.3668; 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 946.0007788689 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 0.027 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:.7078,-1.4448,.2687;.3241,-.7359,-.8713;-.0452,-2.6098,.3655;2.0675,-1.7319,.216;.4632,-.634,1.5087;1.1203,.1431,1.6596;-.512,-.2225,1.6069;1.8525,1.902,-1.1118;-.5374,2.3235,-.3371;-1.7725,.3962,1.7088;-2.3865,-.2224,1.2615;2.0001,1.355,1.8496;1.6077,1.8782,2.5568;-1.6903,1.1595,1.0766;1.8117,1.8599,1.0215;1.3433,2.4783,-.496;1.6711,3.3712,-.645;-1.4945,2.2816,-.166;-1.8561,1.7118,-.875;-2.5449,.4337,-1.97;-2.8773,-.1927,-1.3039;-1.7246,.0318,-2.2718;2.8219,.8065,-2.0531;2.1789,.3189,-2.5784;3.1163,.1643,-1.3986;-3.2331,-1.3445,.1359;-2.6716,-2.1232,.0723;-4.1047,-1.679,.3668; 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 2007 GEPOL Volume 1282.1837 GEPOL Surface-area 952.0288 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30998464 946.00077887 -1880.31076350 -3180.45450955 1300.14374604 -0.07990479 -1862.83652858 928.52654395 2.00622862 56.000091440200 56.000091440200 112.000182880400 -59.252133665712 -5.080719298292 -64.332852964004 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 -681.5688 -681.5557 -681.5535 -530.9944 -530.8554 -530.6067 -530.5074 -530.4888 -530.3372 -530.1899 -529.9270 -192.1573 -35.6013 -34.3081 -34.2474 -31.3449 -30.8448 -30.7279 -30.4682 -30.3097 -30.1403 -30.0031 -29.6279 -17.5805 -17.1108 -16.5050 -16.3952 -16.1638 -16.1253 -16.1097 -15.9790 -15.9022 -15.7914 -15.2081 -14.9416 -13.5533 -13.3404 -13.1365 -12.9435 -12.8255 -12.4845 -12.4810 -12.3801 -12.1225 -12.0771 -11.8469 -11.6967 -11.4563 -11.2518 -10.6192 -10.4105 -10.3721 -10.3310 -10.1917 -10.0638 -9.8310 2.7217 3.3053 4.2449 4.5628 4.9944 5.7309 5.7960 6.0503 6.9024 7.2621 7.4659 7.7239 8.2630 8.4934 8.5254 9.0650 9.3082 9.6353 10.1266 10.5387 11.5080 13.0136 14.0255 14.9864 21.7585 22.4966 22.6870 22.9697 23.3455 23.6993 24.1863 24.4041 24.6682 25.0828 25.3613 25.7700 25.9259 26.0925 26.4750 26.7557 27.0938 27.3407 27.6944 27.8662 28.4505 28.9091 29.2890 29.6384 29.7484 30.0082 30.4135 30.8385 31.1033 31.3011 31.6847 31.8064 32.0033 32.3162 32.3956 32.7355 33.1554 33.2822 33.4826 33.7388 34.0425 34.3193 34.7487 35.0253 35.5349 36.4218 36.7021 36.9372 37.0020 37.3165 37.5773 38.1063 38.4031 39.2080 39.5378 40.9368 41.9146 45.2299 46.0464 46.1795 46.8671 47.4080 47.6050 47.6289 47.9299 48.0062 48.0629 48.1223 48.1865 48.2256 48.3432 48.3851 48.4585 48.6402 48.6978 48.7021 48.7808 48.8181 48.9407 49.0962 49.1679 49.2579 49.7387 50.9089 51.5492 52.0683 52.3418 52.6142 52.8442 53.4791 53.8984 54.7331 55.8426 56.1308 57.0260 60.5466 65.0392 65.0630 66.8901 67.5239 67.5283 68.6016 69.2435 69.5453 69.7304 70.3105 71.2782 72.4880 72.8339 73.4604 74.1107 74.5143 75.0329 75.7131 76.8120 80.6559 82.7252 88.0957 88.9418 89.0814 270.2562 686.7856 687.5146 691.3753 692.1993 693.3894 695.6756 696.8122 699.0780 890.6903 891.5937 899.4687 -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 0.700333 -0.404359 -0.396585 -0.399843 -0.822053 0.518749 0.522322 0.476792 0.456253 -0.936459 0.472107 -0.904042 0.473265 0.466775 0.477342 -0.890994 0.473524 -0.939317 0.451959 -0.903560 0.461786 0.456921 -0.868572 0.472090 0.472890 -0.853122 0.481095 0.484705 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 4.2997 9.4044 9.3966 9.3998 8.8221 0.4813 0.4777 0.5232 0.5437 8.9365 0.5279 8.9040 0.5267 0.5332 0.5227 8.8910 0.5265 8.9393 0.5480 8.9036 0.5382 0.5431 8.8686 0.5279 0.5271 8.8531 0.5189 0.5153 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 0.7003 -0.4044 -0.3966 -0.3998 -0.8221 0.5187 0.5223 0.4768 0.4563 -0.9365 0.4721 -0.9040 0.4733 0.4668 0.4773 -0.8910 0.4735 -0.9393 0.4520 -0.9036 0.4618 0.4569 -0.8686 0.4721 0.4729 -0.8531 0.4811 0.4847 3.6731 0.9995 1.0024 0.9971 1.8074 0.7533 0.7451 0.7952 0.8118 1.6375 0.7982 1.6657 0.7615 0.8125 0.7955 1.7032 0.7603 1.6073 0.8215 1.6393 0.8050 0.7818 1.6904 0.7650 0.7667 1.7446 0.7573 0.7504 3.6731 0.9995 1.0024 0.9971 1.8074 0.7533 0.7451 0.7952 0.8118 1.6375 0.7982 1.6657 0.7615 0.8125 0.7955 1.7032 0.7603 1.6073 0.8215 1.6393 0.8050 0.7818 1.6904 0.7650 0.7667 1.7446 0.7573 0.7504 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9332 0.9571 0.9497 0.7647 0.5169 0.4666 0.2316 0.2731 0.6401 0.1521 0.1084 0.7008 0.6714 0.6274 0.1243 0.7608 0.6368 0.1834 0.1562 0.7591 0.6782 0.1425 0.6984 0.7683 0.1055 0.7582 0.7531 0.7419 0.7487 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 15 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011635239 -934.228729561868 -7.90400 7.08994 -0.81406 16.16626 -15.29203 0.87423 -1.03227 0.62919 -0.40309 1.26074 3.20454 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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:.7037,-1.4471,.2682;.3225,-.7384,-.8732;-.0518,-2.6108,.3652;2.0625,-1.737,.2167;.4592,-.6349,1.507;1.1186,.1398,1.6596;-.5152,-.2206,1.6057;1.8525,1.9062,-1.1103;-.5406,2.3236,-.339;-1.7733,.401,1.709;-2.3882,-.2191,1.2645;2.004,1.348,1.8488;1.618,1.868,2.5621;-1.6932,1.1622,1.0736;1.8083,1.857,1.0248;1.3421,2.4784,-.4919;1.6683,3.3724,-.6371;-1.4984,2.2792,-.1727;-1.8541,1.7052,-.8812;-2.5382,.4243,-1.9772;-2.8716,-.1978,-1.3078;-1.7161,.0216,-2.2734;2.8237,.8194,-2.0611;2.1814,.3239,-2.5799;3.131,.1818,-1.4078;-3.2345,-1.3401,.1442;-2.6767,-2.1221,.0851;-4.1084,-1.6691,.3752; 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 945.7412101766 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 0.024 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:.7037,-1.4471,.2682;.3225,-.7384,-.8732;-.0518,-2.6108,.3652;2.0625,-1.737,.2167;.4592,-.6349,1.507;1.1186,.1398,1.6596;-.5152,-.2206,1.6057;1.8525,1.9062,-1.1103;-.5406,2.3236,-.339;-1.7733,.401,1.709;-2.3882,-.2191,1.2645;2.004,1.348,1.8488;1.618,1.868,2.5621;-1.6932,1.1622,1.0736;1.8083,1.857,1.0248;1.3421,2.4784,-.4919;1.6683,3.3724,-.6371;-1.4984,2.2792,-.1727;-1.8541,1.7052,-.8812;-2.5382,.4243,-1.9772;-2.8716,-.1978,-1.3078;-1.7161,.0216,-2.2734;2.8237,.8194,-2.0611;2.1814,.3239,-2.5799;3.131,.1818,-1.4078;-3.2345,-1.3401,.1442;-2.6767,-2.1221,.0851;-4.1084,-1.6691,.3752; 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 2011 GEPOL Volume 1282.6611 GEPOL Surface-area 952.9402 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30993266 945.74121018 -1880.05114284 -3179.95025317 1299.89911033 -0.08010121 -1862.83418181 928.52424915 2.00623105 56.000085249782 56.000085249782 112.000170499563 -59.251848711963 -5.080657813548 -64.332506525511 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 -681.5656 -681.5547 -681.5514 -530.9915 -530.8550 -530.6087 -530.5079 -530.4891 -530.3360 -530.1922 -529.9295 -192.1563 -35.5979 -34.3044 -34.2447 -31.3422 -30.8419 -30.7263 -30.4662 -30.3095 -30.1420 -30.0017 -29.6294 -17.5800 -17.1080 -16.5021 -16.3928 -16.1614 -16.1256 -16.1055 -15.9797 -15.9012 -15.7900 -15.2058 -14.9381 -13.5549 -13.3378 -13.1354 -12.9365 -12.8236 -12.4851 -12.4810 -12.3782 -12.1230 -12.0761 -11.8474 -11.6990 -11.4533 -11.2487 -10.6175 -10.4101 -10.3742 -10.3300 -10.1892 -10.0655 -9.8333 2.7209 3.3019 4.2416 4.5621 4.9935 5.7310 5.7964 6.0546 6.8959 7.2590 7.4690 7.7265 8.2533 8.4766 8.5241 9.0647 9.3032 9.6344 10.1263 10.5357 11.5154 13.0072 14.0159 14.9794 21.7579 22.5002 22.6846 22.9769 23.3459 23.6942 24.1825 24.4008 24.6737 25.0821 25.3568 25.7760 25.9256 26.0918 26.4793 26.7633 27.0916 27.3462 27.7062 27.8681 28.4424 28.9061 29.3007 29.6372 29.7447 30.0102 30.4120 30.8330 31.0974 31.2987 31.6895 31.8058 31.9966 32.3043 32.4032 32.7381 33.1552 33.2799 33.4726 33.7389 34.0401 34.3037 34.7465 35.0204 35.5159 36.4230 36.6960 36.9163 36.9731 37.3184 37.5627 38.1288 38.3966 39.1928 39.5456 40.9382 41.9164 45.2311 46.0570 46.1772 46.8720 47.3970 47.6011 47.6332 47.9294 48.0073 48.0650 48.1218 48.1877 48.2248 48.3397 48.3859 48.4592 48.6382 48.6944 48.7004 48.7831 48.8176 48.9444 49.0961 49.1645 49.2556 49.7390 50.9012 51.5420 52.0714 52.3409 52.6103 52.8426 53.4791 53.8958 54.7288 55.8371 56.1116 57.0161 60.5529 65.0320 65.0508 66.8840 67.5033 67.5153 68.5982 69.2499 69.5517 69.7369 70.3091 71.2893 72.4837 72.8159 73.4439 74.0852 74.5030 75.0471 75.7211 76.8251 80.6681 82.7216 88.0792 88.9403 89.0763 270.2581 686.7821 687.5021 691.3659 692.1899 693.3910 695.6763 696.8200 699.0811 890.6863 891.5763 899.4500 -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 0.700303 -0.404493 -0.396994 -0.399673 -0.822050 0.518661 0.522193 0.476670 0.456246 -0.936749 0.472230 -0.904065 0.473294 0.466772 0.477361 -0.890902 0.473516 -0.939027 0.451889 -0.903213 0.461525 0.456966 -0.868476 0.472096 0.473121 -0.853016 0.481055 0.484760 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 4.2997 9.4045 9.3970 9.3997 8.8220 0.4813 0.4778 0.5233 0.5438 8.9367 0.5278 8.9041 0.5267 0.5332 0.5226 8.8909 0.5265 8.9390 0.5481 8.9032 0.5385 0.5430 8.8685 0.5279 0.5269 8.8530 0.5189 0.5152 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 0.7003 -0.4045 -0.3970 -0.3997 -0.8220 0.5187 0.5222 0.4767 0.4562 -0.9367 0.4722 -0.9041 0.4733 0.4668 0.4774 -0.8909 0.4735 -0.9390 0.4519 -0.9032 0.4615 0.4570 -0.8685 0.4721 0.4731 -0.8530 0.4811 0.4848 3.6731 0.9993 1.0019 0.9971 1.8072 0.7534 0.7452 0.7953 0.8118 1.6373 0.7982 1.6657 0.7615 0.8125 0.7954 1.7032 0.7603 1.6077 0.8216 1.6397 0.8051 0.7819 1.6904 0.7649 0.7660 1.7448 0.7574 0.7503 3.6731 0.9993 1.0019 0.9971 1.8072 0.7534 0.7452 0.7953 0.8118 1.6373 0.7982 1.6657 0.7615 0.8125 0.7954 1.7032 0.7603 1.6077 0.8216 1.6397 0.8051 0.7819 1.6904 0.7649 0.7660 1.7448 0.7574 0.7503 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9329 0.9564 0.9510 0.7650 0.5169 0.4660 0.2317 0.2738 0.6403 0.1520 0.1082 0.7010 0.6706 0.6273 0.1251 0.7608 0.6367 0.1835 0.1561 0.7592 0.6783 0.1425 0.6992 0.7680 0.1048 0.7582 0.7537 0.7419 0.7487 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 15 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011626177 -934.228774659672 -7.85937 7.05959 -0.79978 16.19197 -15.30729 0.88468 -1.00640 0.63408 -0.37233 1.24937 3.17566 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:.6617,-1.4697,.2614;.3078,-.7632,-.8937;-.1194,-2.6204,.3608;2.0127,-1.7881,.223;.4191,-.6442,1.4885;1.1024,.1057,1.6581;-.5469,-.2005,1.5914;1.8493,1.9511,-1.0964;-.5727,2.3243,-.3597;-1.7813,.4496,1.7104;-2.4064,-.1857,1.294;2.0432,1.2758,1.8423;1.721,1.7664,2.6142;-1.7199,1.1891,1.0432;1.7841,1.8249,1.058;1.3291,2.4792,-.447;1.6383,3.3861,-.5533;-1.5373,2.2539,-.2413;-1.8348,1.6392,-.9464;-2.4684,.3268,-2.0511;-2.8156,-.2496,-1.3482;-1.6279,-.0852,-2.2869;2.8354,.9519,-2.1423;2.2002,.365,-2.5868;3.2898,.3666,-1.5023;-3.2487,-1.2965,.2268;-2.732,-2.1142,.2199;-4.1477,-1.5634,.4603; 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 942.7823538566 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 1.986e-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:.6617,-1.4697,.2614;.3078,-.7632,-.8937;-.1194,-2.6204,.3608;2.0127,-1.7881,.223;.4191,-.6442,1.4885;1.1024,.1057,1.6581;-.5469,-.2005,1.5914;1.8493,1.9511,-1.0964;-.5727,2.3243,-.3597;-1.7813,.4496,1.7104;-2.4064,-.1857,1.294;2.0432,1.2758,1.8423;1.721,1.7664,2.6142;-1.7199,1.1891,1.0432;1.7841,1.8249,1.058;1.3291,2.4792,-.447;1.6383,3.3861,-.5533;-1.5373,2.2539,-.2413;-1.8348,1.6392,-.9464;-2.4684,.3268,-2.0511;-2.8156,-.2496,-1.3482;-1.6279,-.0852,-2.2869;2.8354,.9519,-2.1423;2.2002,.365,-2.5868;3.2898,.3666,-1.5023;-3.2487,-1.2965,.2268;-2.732,-2.1142,.2199;-4.1477,-1.5634,.4603; 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 2016 GEPOL Volume 1286.4993 GEPOL Surface-area 961.7110 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30874692 942.78235386 -1877.09110077 -3174.25153658 1297.16043581 -0.08202027 -1862.71409500 928.40534809 2.00635864 56.000048610418 56.000048610418 112.000097220837 -59.235834444530 -5.079063212964 -64.314897657494 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 -681.5563 -681.5433 -681.5306 -530.9677 -530.8812 -530.6637 -530.5248 -530.5054 -530.3122 -530.2432 -529.9738 -192.1548 -35.5733 -34.2825 -34.2245 -31.3075 -30.7959 -30.6451 -30.3755 -30.2736 -30.1346 -29.9599 -29.6242 -17.5798 -17.0767 -16.4494 -16.3329 -16.1054 -16.0540 -16.0153 -15.9732 -15.8787 -15.7531 -15.1887 -14.9121 -13.5693 -13.2986 -13.1188 -12.8736 -12.8144 -12.4785 -12.4610 -12.3610 -12.1347 -12.0643 -11.8519 -11.7140 -11.4383 -11.2222 -10.6046 -10.3949 -10.3763 -10.3125 -10.1634 -10.0846 -9.8520 2.6831 3.2266 4.1531 4.5187 4.9524 5.6990 5.7667 6.0278 6.7850 7.2136 7.4622 7.7249 8.1187 8.2255 8.4889 8.9939 9.2072 9.6060 10.0884 10.4928 11.5780 12.9248 13.9205 14.9056 21.7444 22.5223 22.6633 23.0344 23.3304 23.6365 24.0944 24.3608 24.7175 25.0623 25.2540 25.8217 25.8733 26.0544 26.4822 26.7763 27.0974 27.3388 27.7204 27.9570 28.3339 28.8317 29.3962 29.5408 29.7369 30.0451 30.3710 30.7774 31.0137 31.2467 31.6208 31.7575 31.9037 32.1304 32.4523 32.7403 33.0988 33.2334 33.3528 33.7308 33.9902 34.0921 34.7067 34.9625 35.2574 36.2806 36.5462 36.6968 36.9906 37.3409 37.4259 38.0965 38.5397 39.0339 39.8274 40.9276 41.9143 45.2307 46.0964 46.1560 46.9087 47.3069 47.5811 47.7062 47.9083 48.0320 48.0886 48.1318 48.2153 48.2437 48.3559 48.4191 48.4958 48.6266 48.6678 48.7095 48.8039 48.8615 48.9818 49.1044 49.1170 49.2736 49.7497 50.8348 51.4618 52.0647 52.3367 52.5491 52.7901 53.4656 53.8500 54.6577 55.6722 55.9091 56.9079 60.6076 64.5874 64.8663 66.7862 67.1688 67.3496 68.4148 69.1419 69.5474 69.7386 70.2012 71.3811 71.9505 72.4819 73.1614 73.6482 74.2493 74.9869 75.7421 76.8583 80.7389 82.6639 87.9218 88.9103 89.0157 270.2597 686.6743 687.3512 691.1830 691.9941 693.3408 695.5962 696.8610 699.1065 890.6192 891.3907 899.2596 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 0.701404 -0.405839 -0.400708 -0.398100 -0.821966 0.517710 0.521185 0.475501 0.456153 -0.938629 0.473109 -0.903776 0.473145 0.466427 0.477295 -0.889792 0.473505 -0.936252 0.450923 -0.900074 0.459315 0.457649 -0.867032 0.472155 0.473374 -0.852299 0.480774 0.484840 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 4.2986 9.4058 9.4007 9.3981 8.8220 0.4823 0.4788 0.5245 0.5438 8.9386 0.5269 8.9038 0.5269 0.5336 0.5227 8.8898 0.5265 8.9363 0.5491 8.9001 0.5407 0.5424 8.8670 0.5278 0.5266 8.8523 0.5192 0.5152 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 0.7014 -0.4058 -0.4007 -0.3981 -0.8220 0.5177 0.5212 0.4755 0.4562 -0.9386 0.4731 -0.9038 0.4731 0.4664 0.4773 -0.8898 0.4735 -0.9363 0.4509 -0.9001 0.4593 0.4576 -0.8670 0.4722 0.4734 -0.8523 0.4808 0.4848 3.6708 0.9978 0.9968 0.9985 1.8052 0.7543 0.7459 0.7966 0.8113 1.6365 0.7976 1.6661 0.7618 0.8122 0.7945 1.7036 0.7601 1.6108 0.8223 1.6431 0.8053 0.7834 1.6901 0.7651 0.7626 1.7449 0.7580 0.7502 3.6708 0.9978 0.9968 0.9985 1.8052 0.7543 0.7459 0.7966 0.8113 1.6365 0.7976 1.6661 0.7618 0.8122 0.7945 1.7036 0.7601 1.6108 0.8223 1.6431 0.8053 0.7834 1.6901 0.7651 0.7626 1.7449 0.7580 0.7502 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9281 0.9504 0.9599 0.7683 0.5173 0.4599 0.2324 0.2803 0.6424 0.1518 0.1071 0.7022 0.6631 0.6268 0.1329 0.7608 0.6363 0.1844 0.1552 0.7593 0.6791 0.1422 0.7068 0.7646 0.7576 0.7582 0.7418 0.7485 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 15 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 17 18 18 19 19 20 19 21 22 23 22 24 25 26 25 27 -0.011527435 -934.228133718122 -7.40074 6.75547 -0.64527 16.44851 -15.45210 0.99641 -0.72949 0.66965 -0.05985 1.18861 3.02121 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:.6968,-1.4501,.2663;.3209,-.741,-.8769;-.0633,-2.611,.3625;2.0543,-1.7446,.2174;.4527,-.6365,1.5038;1.1166,.1335,1.6593;-.52,-.2166,1.6025;1.8525,1.9156,-1.1083;-.5448,2.3234,-.3447;-1.774,.4091,1.7081;-2.3913,-.2135,1.269;2.0112,1.3352,1.8485;1.634,1.8523,2.569;-1.6963,1.1664,1.0675;1.8098,1.8499,1.0294;1.34,2.4788,-.4836;1.6621,3.3757,-.621;-1.5035,2.2747,-.1858;-1.85,1.6942,-.8935;-2.5262,.4063,-1.9886;-2.8637,-.2076,-1.3138;-1.7012,.0013,-2.2738;2.8269,.841,-2.0709;2.1859,.3369,-2.5821;3.149,.2089,-1.4208;-3.2385,-1.3336,.1576;-2.6873,-2.122,.109;-4.117,-1.6515,.3909; 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 945.4532442023 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.032 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:.6968,-1.4501,.2663;.3209,-.741,-.8769;-.0633,-2.611,.3625;2.0543,-1.7446,.2174;.4527,-.6365,1.5038;1.1166,.1335,1.6593;-.52,-.2166,1.6025;1.8525,1.9156,-1.1083;-.5448,2.3234,-.3447;-1.774,.4091,1.7081;-2.3913,-.2135,1.269;2.0112,1.3352,1.8485;1.634,1.8523,2.569;-1.6963,1.1664,1.0675;1.8098,1.8499,1.0294;1.34,2.4788,-.4836;1.6621,3.3757,-.621;-1.5035,2.2747,-.1858;-1.85,1.6942,-.8935;-2.5262,.4063,-1.9886;-2.8637,-.2076,-1.3138;-1.7012,.0013,-2.2738;2.8269,.841,-2.0709;2.1859,.3369,-2.5821;3.149,.2089,-1.4208;-3.2385,-1.3336,.1576;-2.6873,-2.122,.109;-4.117,-1.6515,.3909; 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 2010 GEPOL Volume 1283.2601 GEPOL Surface-area 954.0952 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30986836 945.45324420 -1879.76311256 -3179.39603485 1299.63292229 -0.08032281 -1862.82814720 928.51827884 2.00623745 56.000072765236 56.000072765236 112.000145530472 -59.251310359139 -5.080591955956 -64.331902315095 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 -681.5580 -681.5552 -681.5482 -530.9871 -530.8518 -530.5871 -530.4972 -530.4923 -530.3276 -530.1952 -529.9318 -192.1524 -35.5948 -34.3004 -34.2418 -31.3380 -30.8306 -30.7265 -30.4628 -30.3088 -30.1437 -29.9985 -29.6306 -17.5792 -17.1050 -16.4907 -16.3876 -16.1628 -16.1254 -16.0987 -15.9824 -15.8994 -15.7879 -15.2031 -14.9346 -13.5551 -13.3323 -13.1335 -12.9265 -12.8217 -12.4865 -12.4772 -12.3745 -12.1227 -12.0740 -11.8473 -11.6999 -11.4494 -11.2449 -10.6126 -10.4079 -10.3732 -10.3269 -10.1849 -10.0678 -9.8353 2.7200 3.2957 4.2421 4.5616 4.9916 5.7326 5.7934 6.0673 6.8856 7.2549 7.4742 7.7283 8.2404 8.4539 8.5202 9.0636 9.2957 9.6336 10.1285 10.5331 11.5276 13.0000 14.0068 14.9751 21.7573 22.5033 22.6855 22.9876 23.3513 23.6901 24.1722 24.3949 24.6825 25.0820 25.3539 25.7798 25.9225 26.0911 26.4823 26.7773 27.0917 27.3449 27.7238 27.8723 28.4301 28.8950 29.3154 29.6341 29.7449 30.0157 30.4113 30.8242 31.0944 31.2865 31.7035 31.8081 31.9927 32.2808 32.4149 32.7393 33.1559 33.2737 33.4587 33.7428 34.0333 34.2849 34.7457 35.0122 35.4862 36.4229 36.6854 36.8661 36.9739 37.3218 37.5443 38.1706 38.3948 39.1703 39.5717 40.9390 41.9182 45.2338 46.0758 46.1775 46.8810 47.3895 47.5990 47.6398 47.9284 48.0134 48.0709 48.1244 48.1904 48.2238 48.3360 48.3872 48.4589 48.6362 48.6901 48.7019 48.7885 48.8219 48.9553 49.0971 49.1639 49.2586 49.7449 50.8956 51.5337 52.0743 52.3402 52.6035 52.8434 53.4740 53.8956 54.7186 55.8225 56.0860 57.0014 60.5677 65.0042 65.0611 66.8791 67.4651 67.5044 68.5850 69.2516 69.5614 69.7478 70.3066 71.3019 72.5169 72.7652 73.4087 74.0611 74.4872 75.0481 75.7267 76.8436 80.7015 82.7223 88.0607 88.9414 89.0810 270.2694 686.7852 687.4999 691.3589 692.1719 693.3877 695.6754 696.8310 699.0942 890.6852 891.5554 899.4273 -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 0.699978 -0.404658 -0.397342 -0.399327 -0.822103 0.518549 0.522077 0.476584 0.456264 -0.936966 0.472367 -0.903904 0.473274 0.466760 0.477249 -0.890757 0.473532 -0.938695 0.451731 -0.902802 0.461204 0.457009 -0.868119 0.471968 0.473224 -0.852835 0.480935 0.484803 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 4.3000 9.4047 9.3973 9.3993 8.8221 0.4815 0.4779 0.5234 0.5437 8.9370 0.5276 8.9039 0.5267 0.5332 0.5228 8.8908 0.5265 8.9387 0.5483 8.9028 0.5388 0.5430 8.8681 0.5280 0.5268 8.8528 0.5191 0.5152 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 0.7000 -0.4047 -0.3973 -0.3993 -0.8221 0.5185 0.5221 0.4766 0.4563 -0.9370 0.4724 -0.9039 0.4733 0.4668 0.4772 -0.8908 0.4735 -0.9387 0.4517 -0.9028 0.4612 0.4570 -0.8681 0.4720 0.4732 -0.8528 0.4809 0.4848 3.6734 0.9991 1.0014 0.9974 1.8068 0.7535 0.7452 0.7954 0.8118 1.6373 0.7981 1.6659 0.7616 0.8124 0.7955 1.7034 0.7603 1.6080 0.8217 1.6401 0.8052 0.7822 1.6905 0.7650 0.7653 1.7449 0.7575 0.7503 3.6734 0.9991 1.0014 0.9974 1.8068 0.7535 0.7452 0.7954 0.8118 1.6373 0.7981 1.6659 0.7616 0.8124 0.7955 1.7034 0.7603 1.6080 0.8217 1.6401 0.8052 0.7822 1.6905 0.7650 0.7653 1.7449 0.7575 0.7503 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9322 0.9558 0.9527 0.7656 0.5171 0.4649 0.2317 0.2749 0.6407 0.1519 0.1083 0.7010 0.6695 0.6272 0.1264 0.7608 0.6369 0.1836 0.1559 0.7592 0.6786 0.1424 0.7003 0.7674 0.1038 0.7584 0.7546 0.7419 0.7486 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 15 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011614180 -934.228815070666 -7.78978 7.00770 -0.78209 16.22873 -15.32221 0.90652 -0.95663 0.63398 -0.32265 1.23998 3.15177 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:.6942,-1.4505,.2645;.3198,-.7405,-.8789;-.0674,-2.6107,.3595;2.0513,-1.7459,.216;.4499,-.6373,1.5019;1.116,.1305,1.659;-.5221,-.2148,1.6007;1.8524,1.9207,-1.1062;-.5464,2.3234,-.3487;-1.7741,.413,1.7065;-2.3931,-.2101,1.2702;2.0155,1.3286,1.8478;1.6448,1.8434,2.5736;-1.6971,1.1685,1.0636;1.8086,1.847,1.0323;1.3385,2.4802,-.4793;1.6597,3.3781,-.612;-1.5057,2.2728,-.1934;-1.8478,1.6887,-.9004;-2.5204,.3961,-1.9943;-2.8605,-.2129,-1.3163;-1.6935,-.0101,-2.2723;2.8261,.8505,-2.0737;2.1859,.3412,-2.5812;3.1582,.2205,-1.4258;-3.2417,-1.3307,.1637;-2.694,-2.1221,.1208;-4.1219,-1.643,.3993; 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 945.4059210204 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 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:.6942,-1.4505,.2645;.3198,-.7405,-.8789;-.0674,-2.6107,.3595;2.0513,-1.7459,.216;.4499,-.6373,1.5019;1.116,.1305,1.659;-.5221,-.2148,1.6007;1.8524,1.9207,-1.1062;-.5464,2.3234,-.3487;-1.7741,.413,1.7065;-2.3931,-.2101,1.2702;2.0155,1.3286,1.8478;1.6448,1.8434,2.5736;-1.6971,1.1685,1.0636;1.8086,1.847,1.0323;1.3385,2.4802,-.4793;1.6597,3.3781,-.612;-1.5057,2.2728,-.1934;-1.8478,1.6887,-.9004;-2.5204,.3961,-1.9943;-2.8605,-.2129,-1.3163;-1.6935,-.0101,-2.2723;2.8261,.8505,-2.0737;2.1859,.3412,-2.5812;3.1582,.2205,-1.4258;-3.2417,-1.3307,.1637;-2.694,-2.1221,.1208;-4.1219,-1.643,.3993; 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 2010 GEPOL Volume 1283.5653 GEPOL Surface-area 954.4685 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30986758 945.40592102 -1879.71578860 -3179.31909167 1299.60330307 -0.08039992 -1862.82668399 928.51681641 2.00623904 56.000067871109 56.000067871109 112.000135742217 -59.250963812612 -5.080555905202 -64.331519717814 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5564 -681.5536 -681.5474 -530.9822 -530.8573 -530.6057 -530.5059 -530.4907 -530.3321 -530.1985 -529.9343 -192.1510 -35.5940 -34.3000 -34.2406 -31.3359 -30.8295 -30.7259 -30.4625 -30.3086 -30.1440 -29.9976 -29.6312 -17.5782 -17.1038 -16.4886 -16.3862 -16.1633 -16.1262 -16.0980 -15.9836 -15.8981 -15.7872 -15.2022 -14.9341 -13.5569 -13.3309 -13.1340 -12.9248 -12.8223 -12.4887 -12.4762 -12.3737 -12.1231 -12.0736 -11.8480 -11.7009 -11.4483 -11.2430 -10.6133 -10.4114 -10.3748 -10.3276 -10.1847 -10.0687 -9.8371 2.7190 3.2922 4.2390 4.5601 4.9899 5.7305 5.7919 6.0690 6.8789 7.2526 7.4759 7.7289 8.2359 8.4396 8.5198 9.0615 9.2907 9.6328 10.1289 10.5299 11.5327 12.9951 14.0014 14.9721 21.7584 22.5037 22.6824 22.9913 23.3502 23.6870 24.1653 24.3938 24.6871 25.0796 25.3485 25.7808 25.9201 26.0876 26.4843 26.7784 27.0884 27.3459 27.7289 27.8746 28.4250 28.8886 29.3208 29.6328 29.7432 30.0187 30.4058 30.8178 31.0903 31.2817 31.7022 31.8094 31.9882 32.2667 32.4181 32.7373 33.1548 33.2727 33.4501 33.7425 34.0291 34.2739 34.7453 35.0069 35.4744 36.4225 36.6817 36.8468 36.9773 37.3233 37.5349 38.1936 38.4031 39.1595 39.5906 40.9384 41.9163 45.2371 46.0809 46.1740 46.8841 47.3821 47.5983 47.6412 47.9274 48.0143 48.0722 48.1247 48.1905 48.2240 48.3343 48.3866 48.4592 48.6343 48.6869 48.7024 48.7873 48.8221 48.9616 49.0990 49.1640 49.2610 49.7461 50.8921 51.5240 52.0732 52.3372 52.5981 52.8447 53.4721 53.8965 54.7151 55.8159 56.0727 56.9953 60.5731 64.9940 65.0422 66.8768 67.4476 67.5031 68.5807 69.2540 69.5669 69.7509 70.3056 71.3017 72.4998 72.7487 73.3930 74.0407 74.4755 75.0527 75.7242 76.8484 80.7136 82.7234 88.0551 88.9392 89.0856 270.2742 686.7775 687.4858 691.3442 692.1595 693.3813 695.6759 696.8305 699.0970 890.6863 891.5440 899.4190 -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 0.699825 -0.404695 -0.397425 -0.399204 -0.822081 0.518483 0.522081 0.476625 0.456280 -0.937044 0.472415 -0.903947 0.473283 0.466778 0.477278 -0.890709 0.473486 -0.938602 0.451632 -0.902730 0.461066 0.456993 -0.868177 0.472109 0.473339 -0.852814 0.480973 0.484782 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 4.3002 9.4047 9.3974 9.3992 8.8221 0.4815 0.4779 0.5234 0.5437 8.9370 0.5276 8.9039 0.5267 0.5332 0.5227 8.8907 0.5265 8.9386 0.5484 8.9027 0.5389 0.5430 8.8682 0.5279 0.5267 8.8528 0.5190 0.5152 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 0.6998 -0.4047 -0.3974 -0.3992 -0.8221 0.5185 0.5221 0.4766 0.4563 -0.9370 0.4724 -0.9039 0.4733 0.4668 0.4773 -0.8907 0.4735 -0.9386 0.4516 -0.9027 0.4611 0.4570 -0.8682 0.4721 0.4733 -0.8528 0.4810 0.4848 3.6735 0.9991 1.0013 0.9975 1.8067 0.7535 0.7452 0.7953 0.8117 1.6372 0.7981 1.6658 0.7615 0.8124 0.7954 1.7035 0.7603 1.6081 0.8219 1.6402 0.8052 0.7825 1.6905 0.7649 0.7650 1.7449 0.7575 0.7503 3.6735 0.9991 1.0013 0.9975 1.8067 0.7535 0.7452 0.7953 0.8117 1.6372 0.7981 1.6658 0.7615 0.8124 0.7954 1.7035 0.7603 1.6081 0.8219 1.6402 0.8052 0.7825 1.6905 0.7649 0.7650 1.7449 0.7575 0.7503 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9317 0.9557 0.9532 0.7658 0.5171 0.4646 0.2317 0.2752 0.6406 0.1519 0.1084 0.7009 0.6691 0.6272 0.1268 0.7608 0.6369 0.1836 0.1559 0.7592 0.6787 0.1423 0.7007 0.7672 0.1035 0.7582 0.7547 0.7419 0.7486 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 15 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011610845 -934.228827500013 -7.76016 6.99011 -0.77005 16.23364 -15.32117 0.91246 -0.91706 0.62913 -0.28794 1.22820 3.12184 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:.6942,-1.4505,.2645;.3198,-.7405,-.8789;-.0674,-2.6107,.3595;2.0513,-1.7459,.216;.4499,-.6373,1.5019;1.116,.1305,1.659;-.5221,-.2148,1.6007;1.8524,1.9207,-1.1062;-.5464,2.3234,-.3487;-1.7741,.413,1.7065;-2.3931,-.2101,1.2702;2.0155,1.3286,1.8478;1.6448,1.8434,2.5736;-1.6971,1.1685,1.0636;1.8086,1.847,1.0323;1.3385,2.4802,-.4793;1.6597,3.3781,-.612;-1.5057,2.2728,-.1934;-1.8478,1.6887,-.9004;-2.5204,.3961,-1.9943;-2.8605,-.2129,-1.3163;-1.6935,-.0101,-2.2723;2.8261,.8505,-2.0737;2.1859,.3412,-2.5812;3.1582,.2205,-1.4258;-3.2417,-1.3307,.1637;-2.694,-2.1221,.1208;-4.1219,-1.643,.3993; 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 945.4059210204 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 0.014 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:.6942,-1.4505,.2645;.3198,-.7405,-.8789;-.0674,-2.6107,.3595;2.0513,-1.7459,.216;.4499,-.6373,1.5019;1.116,.1305,1.659;-.5221,-.2148,1.6007;1.8524,1.9207,-1.1062;-.5464,2.3234,-.3487;-1.7741,.413,1.7065;-2.3931,-.2101,1.2702;2.0155,1.3286,1.8478;1.6448,1.8434,2.5736;-1.6971,1.1685,1.0636;1.8086,1.847,1.0323;1.3385,2.4802,-.4793;1.6597,3.3781,-.612;-1.5057,2.2728,-.1934;-1.8478,1.6887,-.9004;-2.5204,.3961,-1.9943;-2.8605,-.2129,-1.3163;-1.6935,-.0101,-2.2723;2.8261,.8505,-2.0737;2.1859,.3412,-2.5812;3.1582,.2205,-1.4258;-3.2417,-1.3307,.1637;-2.694,-2.1221,.1208;-4.1219,-1.643,.3993; 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 2010 GEPOL Volume 1283.5653 GEPOL Surface-area 954.4685 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.30987622 945.40592102 -1879.71579724 -3179.31989292 1299.60409568 -0.08039983 -1862.82731851 928.51744229 2.00623837 56.000067871858 56.000067871858 112.000135743716 -59.250980566227 -5.080556449830 -64.331537016057 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 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68.5803 69.2537 69.5668 69.7508 70.3055 71.3016 72.4994 72.7483 73.3928 74.0402 74.4754 75.0523 75.7241 76.8481 80.7133 82.7232 88.0551 88.9392 89.0856 270.2742 686.7768 687.4852 691.3436 692.1588 693.3810 695.6751 696.8302 699.0962 890.6865 891.5438 899.4190 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 0.699820 -0.404691 -0.397424 -0.399204 -0.822102 0.518487 0.522080 0.476620 0.456290 -0.937041 0.472430 -0.903956 0.473296 0.466777 0.477270 -0.890717 0.473495 -0.938606 0.451628 -0.902724 0.461061 0.456992 -0.868162 0.472108 0.473336 -0.852831 0.480973 0.484793 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 4.3002 9.4047 9.3974 9.3992 8.8221 0.4815 0.4779 0.5234 0.5437 8.9370 0.5276 8.9040 0.5267 0.5332 0.5227 8.8907 0.5265 8.9386 0.5484 8.9027 0.5389 0.5430 8.8682 0.5279 0.5267 8.8528 0.5190 0.5152 5.0000 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