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:.7681,-1.4477,.804;2.1184,-1.6749,1.021;.4862,-1.5225,-.5611;-.0029,-2.3798,1.4975;.4284,-.0954,1.347;1.0276,.689,1.0196;-.5859,.1733,1.222;.7365,1.2331,-2.421;-2.96,-1.5173,3.2349;-1.9657,.4748,1.0335;-2.1168,.3315,.0653;1.819,1.8289,.5318;1.1045,2.4543,.2621;-2.4307,-.2651,1.4862;2.1803,1.5001,-.3133;-.1747,1.5717,-2.5378;-.215,1.9058,-3.4396;-2.9775,-1.7343,2.2974;-2.1724,-2.2453,2.1604;-.2942,3.2884,-.356;-.3245,2.7767,-1.1883;-.9989,2.91,.1793;2.4139,.7686,-1.9869;3.1261,1.1019,-2.5414;2.5409,-.1849,-1.9462;-2.239,.0229,-1.6043;-1.4992,.538,-1.9871;-1.9534,-.8938,-1.6694; 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 940.2502044820 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 1.997e-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:.7681,-1.4477,.804;2.1184,-1.6749,1.021;.4862,-1.5225,-.5611;-.0029,-2.3798,1.4975;.4284,-.0954,1.347;1.0276,.689,1.0196;-.5859,.1733,1.222;.7365,1.2331,-2.421;-2.96,-1.5173,3.2349;-1.9657,.4748,1.0335;-2.1168,.3315,.0653;1.819,1.8289,.5318;1.1045,2.4543,.2621;-2.4307,-.2651,1.4862;2.1803,1.5001,-.3133;-.1747,1.5717,-2.5378;-.215,1.9058,-3.4396;-2.9775,-1.7343,2.2974;-2.1724,-2.2453,2.1604;-.2942,3.2884,-.356;-.3245,2.7767,-1.1883;-.9989,2.91,.1793;2.4139,.7686,-1.9869;3.1261,1.1019,-2.5414;2.5409,-.1849,-1.9462;-2.239,.0229,-1.6043;-1.4992,.538,-1.9871;-1.9534,-.8938,-1.6694; 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 1983 GEPOL Volume 1275.3336 GEPOL Surface-area 950.8044 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31227953 940.25020448 -1874.56248402 -3168.92349532 1294.36101131 -0.08485118 -1862.84670830 928.53442877 2.00622255 56.000083999240 56.000083999240 112.000167998480 -59.254132992103 -5.082075352247 -64.336208344350 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 -681.6130 -681.5245 -681.5150 -530.9338 -530.9032 -530.5615 -530.5215 -530.2967 -530.2818 -530.2106 -530.2007 -192.1228 -35.6057 -34.3172 -34.2359 -31.2787 -30.9054 -30.5992 -30.5139 -30.3613 -30.1233 -29.9537 -29.7381 -17.5404 -17.1427 -16.5474 -16.3685 -16.2280 -16.1193 -16.0842 -16.0553 -15.9073 -15.8310 -15.2088 -14.9345 -13.6222 -13.2538 -13.0135 -12.9477 -12.7572 -12.6480 -12.5162 -12.3435 -12.2243 -12.0694 -11.8471 -11.6523 -11.4514 -11.2182 -10.6623 -10.3968 -10.3460 -10.2791 -10.1273 -10.0474 -10.0316 2.6870 3.5184 4.1265 4.5767 4.8971 5.8070 6.0118 6.1941 6.7058 7.1842 7.7023 7.8043 8.2748 8.4825 8.6739 8.9029 9.1804 9.7386 10.3527 10.6902 11.6470 13.0458 13.8468 14.9989 21.5603 22.2411 22.9990 23.2394 23.3801 23.6704 23.8009 24.2683 24.5637 25.0511 25.3631 25.5442 25.9544 26.1579 26.3802 26.7087 27.1011 27.6261 27.9996 28.1043 28.2661 29.1680 29.2455 29.8212 29.9385 30.1787 30.3022 30.8931 30.9670 31.3178 31.5554 32.0007 32.2432 32.4394 32.6546 32.8594 33.2363 33.3895 33.6473 34.0269 34.4842 34.6239 34.8472 35.0752 35.2061 35.6748 36.3193 36.6664 36.9510 37.4367 37.6332 37.8249 38.3819 38.9422 40.3272 41.1805 42.1559 45.0796 45.9701 46.3411 46.7164 47.6934 47.8110 47.8460 47.9016 47.9654 48.0449 48.1025 48.1827 48.2100 48.3523 48.3792 48.5455 48.5906 48.6339 48.6623 48.7197 48.9132 49.0400 49.1673 49.2231 49.3377 49.7224 50.6593 51.2577 52.1626 52.5074 52.7265 53.2160 53.4642 54.1870 54.4607 55.0628 55.5543 57.4099 60.7412 65.1049 65.3089 66.9094 67.3288 67.7485 68.4591 69.0811 69.3526 69.7481 70.3594 71.8212 72.7030 72.8381 73.4466 73.9756 74.4455 75.2309 75.8206 77.2186 80.6468 82.8782 88.1209 89.0322 89.1085 270.4562 685.9884 688.8741 691.2160 692.2703 693.3713 695.5741 697.1180 699.3772 890.7038 891.2526 899.3490 -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 0.695249 -0.395929 -0.404287 -0.399607 -0.824307 0.520201 0.521579 0.478914 0.471552 -0.940201 0.470665 -0.931994 0.463905 0.467228 0.470471 -0.887611 0.475861 -0.875132 0.465954 -0.906261 0.463476 0.458371 -0.851123 0.486018 0.485783 -0.909111 0.469034 0.461304 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 4.3048 9.3959 9.4043 9.3996 8.8243 0.4798 0.4784 0.5211 0.5284 8.9402 0.5293 8.9320 0.5361 0.5328 0.5295 8.8876 0.5241 8.8751 0.5340 8.9063 0.5365 0.5416 8.8511 0.5140 0.5142 8.9091 0.5310 0.5387 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 0.6952 -0.3959 -0.4043 -0.3996 -0.8243 0.5202 0.5216 0.4789 0.4716 -0.9402 0.4707 -0.9320 0.4639 0.4672 0.4705 -0.8876 0.4759 -0.8751 0.4660 -0.9063 0.4635 0.4584 -0.8511 0.4860 0.4858 -0.9091 0.4690 0.4613 3.6788 1.0006 0.9972 1.0012 1.8012 0.7516 0.7463 0.7897 0.7621 1.6332 0.8062 1.6403 0.8128 0.8070 0.7974 1.7076 0.7587 1.6771 0.7821 1.6426 0.8064 0.7801 1.7509 0.7490 0.7509 1.6426 0.8014 0.7756 3.6788 1.0006 0.9972 1.0012 1.8012 0.7516 0.7463 0.7897 0.7621 1.6332 0.8062 1.6403 0.8128 0.8070 0.7974 1.7076 0.7587 1.6771 0.7821 1.6426 0.8064 0.7801 1.7509 0.7490 0.7509 1.6426 0.8014 0.7756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9670 0.9427 0.9303 0.7730 0.4934 0.4756 0.2524 0.2641 0.6592 0.1247 0.7642 0.6333 0.6552 0.1704 0.6486 0.6828 0.1637 0.1505 0.1123 0.7573 0.1253 0.1294 0.7426 0.6795 0.7672 0.7474 0.7417 0.6700 0.7671 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011696788 -934.229742609569 -7.58666 8.13083 0.54416 16.92202 -15.81641 1.10562 -9.02281 5.94127 -3.08154 3.31879 8.43570 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:.7703,-1.4483,.8039;2.1197,-1.6763,1.0283;.4945,-1.5198,-.5628;-.0057,-2.3819,1.4907;.4292,-.0971,1.3491;1.0286,.6874,1.0223;-.5841,.1731,1.2215;.7359,1.2333,-2.4226;-2.9612,-1.5187,3.2349;-1.9639,.4763,1.0334;-2.1157,.3296,.0657;1.8175,1.8285,.5336;1.1033,2.4542,.2633;-2.4286,-.2625,1.4887;2.1772,1.4992,-.3127;-.1754,1.5719,-2.5381;-.2182,1.9055,-3.44;-2.9786,-1.7326,2.2963;-2.1746,-2.2457,2.1586;-.2933,3.2904,-.358;-.3241,2.7775,-1.1898;-.9991,2.9131,.1773;2.4119,.7689,-1.9866;3.1246,1.0995,-2.5436;2.5374,-.1852,-1.9459;-2.2389,.0218,-1.6038;-1.5006,.5393,-1.9866;-1.9491,-.8937,-1.6675; 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 940.1516894576 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 1.996e-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 0.025 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:.7703,-1.4483,.8039;2.1197,-1.6763,1.0283;.4945,-1.5198,-.5628;-.0057,-2.3819,1.4907;.4292,-.0971,1.3491;1.0286,.6874,1.0223;-.5841,.1731,1.2215;.7359,1.2333,-2.4226;-2.9612,-1.5187,3.2349;-1.9639,.4763,1.0334;-2.1157,.3296,.0657;1.8175,1.8285,.5336;1.1033,2.4542,.2633;-2.4286,-.2625,1.4887;2.1772,1.4992,-.3127;-.1754,1.5719,-2.5381;-.2182,1.9055,-3.44;-2.9786,-1.7326,2.2963;-2.1746,-2.2457,2.1586;-.2933,3.2904,-.358;-.3241,2.7775,-1.1898;-.9991,2.9131,.1773;2.4119,.7689,-1.9866;3.1246,1.0995,-2.5436;2.5374,-.1852,-1.9459;-2.2389,.0218,-1.6038;-1.5006,.5393,-1.9866;-1.9491,-.8937,-1.6675; 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 1981 GEPOL Volume 1275.7693 GEPOL Surface-area 950.7903 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31237071 940.15168946 -1874.46406017 -3168.72625057 1294.26219040 -0.08488749 -1862.83698637 928.52461566 2.00623328 56.000087384085 56.000087384085 112.000174768170 -59.252699296781 -5.081956297150 -64.334655593931 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 -681.6214 -681.5246 -681.5144 -530.9256 -530.9154 -530.5579 -530.5233 -530.3075 -530.2866 -530.2099 -530.2006 -192.1267 -35.6030 -34.3164 -34.2361 -31.2781 -30.9027 -30.5961 -30.5106 -30.3588 -30.1217 -29.9517 -29.7370 -17.5398 -17.1382 -16.5391 -16.3676 -16.2233 -16.1144 -16.0779 -16.0510 -15.9034 -15.8290 -15.2062 -14.9337 -13.6241 -13.2550 -13.0167 -12.9467 -12.7573 -12.6489 -12.5164 -12.3435 -12.2277 -12.0691 -11.8491 -11.6532 -11.4534 -11.2196 -10.6639 -10.3952 -10.3446 -10.2785 -10.1267 -10.0488 -10.0312 2.6848 3.5160 4.1239 4.5738 4.8952 5.8008 6.0072 6.1887 6.7043 7.1794 7.7019 7.8074 8.2720 8.4780 8.6713 8.9029 9.1737 9.7356 10.3509 10.6898 11.6444 13.0414 13.8385 14.9867 21.5620 22.2368 22.9904 23.2416 23.3712 23.6601 23.7946 24.2685 24.5645 25.0513 25.3636 25.5416 25.9505 26.1576 26.3824 26.7112 27.0997 27.6254 28.0019 28.1136 28.2683 29.1680 29.2459 29.8212 29.9370 30.1778 30.3013 30.8864 30.9651 31.3163 31.5460 31.9989 32.2413 32.4334 32.6511 32.8599 33.2343 33.3895 33.6412 34.0367 34.4933 34.6311 34.8395 35.0754 35.2031 35.6653 36.3133 36.6659 36.9529 37.4418 37.6390 37.8314 38.3879 38.9303 40.3225 41.1817 42.1511 45.0762 45.9540 46.3360 46.7024 47.6928 47.8101 47.8448 47.9000 47.9673 48.0423 48.0964 48.1846 48.2087 48.3540 48.3784 48.5486 48.5902 48.6338 48.6622 48.7165 48.9141 49.0341 49.1528 49.2205 49.3346 49.7216 50.6551 51.2558 52.1567 52.5043 52.7220 53.2133 53.4566 54.1748 54.4705 55.0657 55.5397 57.4100 60.7333 65.0816 65.2966 66.8956 67.3230 67.7475 68.4545 69.0797 69.3467 69.7338 70.3490 71.8093 72.6791 72.8082 73.4428 73.9729 74.4497 75.2063 75.8204 77.2097 80.6425 82.8692 88.1136 89.0163 89.0966 270.4400 685.9814 688.8661 691.2165 692.2726 693.3733 695.5786 697.1162 699.3802 890.6962 891.2334 899.3392 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 0.695997 -0.396116 -0.404386 -0.400059 -0.824075 0.520209 0.521462 0.478933 0.471547 -0.940244 0.470612 -0.932002 0.463837 0.467194 0.470473 -0.887632 0.475867 -0.875055 0.465913 -0.906256 0.463455 0.458310 -0.851104 0.486099 0.485733 -0.909021 0.468989 0.461318 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 4.3040 9.3961 9.4044 9.4001 8.8241 0.4798 0.4785 0.5211 0.5285 8.9402 0.5294 8.9320 0.5362 0.5328 0.5295 8.8876 0.5241 8.8751 0.5341 8.9063 0.5365 0.5417 8.8511 0.5139 0.5143 8.9090 0.5310 0.5387 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 0.6960 -0.3961 -0.4044 -0.4001 -0.8241 0.5202 0.5215 0.4789 0.4715 -0.9402 0.4706 -0.9320 0.4638 0.4672 0.4705 -0.8876 0.4759 -0.8751 0.4659 -0.9063 0.4635 0.4583 -0.8511 0.4861 0.4857 -0.9090 0.4690 0.4613 3.6778 1.0005 0.9972 1.0006 1.8016 0.7516 0.7464 0.7897 0.7621 1.6331 0.8062 1.6403 0.8129 0.8070 0.7974 1.7075 0.7587 1.6772 0.7821 1.6426 0.8064 0.7801 1.7511 0.7489 0.7510 1.6428 0.8015 0.7756 3.6778 1.0005 0.9972 1.0006 1.8016 0.7516 0.7464 0.7897 0.7621 1.6331 0.8062 1.6403 0.8129 0.8070 0.7974 1.7075 0.7587 1.6772 0.7821 1.6426 0.8064 0.7801 1.7511 0.7489 0.7510 1.6428 0.8015 0.7756 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9668 0.9424 0.9298 0.7731 0.4935 0.4757 0.2523 0.2641 0.6590 0.1248 0.7642 0.6333 0.6553 0.1705 0.6487 0.6827 0.1637 0.1505 0.1123 0.7572 0.1254 0.1294 0.7428 0.6795 0.7673 0.7474 0.7416 0.6700 0.7671 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011695205 -934.229826593049 -7.60802 8.14741 0.53939 16.92082 -15.82146 1.09936 -9.02154 5.93875 -3.08279 3.31710 8.43140 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:.7791,-1.4503,.8023;2.1272,-1.6782,1.0391;.5141,-1.5112,-.5675;-.0036,-2.3928,1.4721;.433,-.104,1.3565;1.029,.6834,1.0291;-.5795,.1679,1.2301;.7325,1.2342,-2.4255;-2.9658,-1.5168,3.2343;-1.9583,.4784,1.0357;-2.1077,.3361,.0667;1.8119,1.8274,.5379;1.0982,2.453,.2655;-2.427,-.2612,1.4856;2.1696,1.4983,-.3102;-.1788,1.5735,-2.5396;-.2258,1.9049,-3.4422;-2.9855,-1.728,2.2946;-2.1829,-2.2438,2.1552;-.2914,3.2962,-.3642;-.3217,2.7817,-1.1957;-1.0003,2.9212,.1694;2.4045,.7688,-1.9847;3.1192,1.0926,-2.5453;2.5264,-.1865,-1.944;-2.2363,.0194,-1.5999;-1.4997,.5384,-1.9841;-1.9415,-.895,-1.6618; 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 939.8721348670 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 1.998e-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 0.012 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:.7791,-1.4503,.8023;2.1272,-1.6782,1.0391;.5141,-1.5112,-.5675;-.0036,-2.3928,1.4721;.433,-.104,1.3565;1.029,.6834,1.0291;-.5795,.1679,1.2301;.7325,1.2342,-2.4255;-2.9658,-1.5168,3.2343;-1.9583,.4784,1.0357;-2.1077,.3361,.0667;1.8119,1.8274,.5379;1.0982,2.453,.2655;-2.427,-.2612,1.4856;2.1696,1.4983,-.3102;-.1788,1.5735,-2.5396;-.2258,1.9049,-3.4422;-2.9855,-1.728,2.2946;-2.1829,-2.2438,2.1552;-.2914,3.2962,-.3642;-.3217,2.7817,-1.1957;-1.0003,2.9212,.1694;2.4045,.7688,-1.9847;3.1192,1.0926,-2.5453;2.5264,-.1865,-1.944;-2.2363,.0194,-1.5999;-1.4997,.5384,-1.9841;-1.9415,-.895,-1.6618; 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 1981 GEPOL Volume 1277.0007 GEPOL Surface-area 951.1865 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31235317 939.87213487 -1874.18448804 -3168.16370828 1293.97922024 -0.08503887 -1862.82624783 928.51389465 2.00624488 56.000092162333 56.000092162333 112.000184324666 -59.250939891932 -5.081739123691 -64.332679015623 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 -681.6169 -681.5308 -681.5193 -530.9347 -530.9283 -530.5578 -530.5316 -530.3157 -530.2860 -530.2139 -530.2036 -192.1385 -35.5949 -34.3071 -34.2371 -31.2825 -30.9013 -30.5946 -30.5086 -30.3568 -30.1215 -29.9487 -29.7355 -17.5408 -17.1321 -16.5254 -16.3688 -16.2168 -16.1017 -16.0667 -16.0394 -15.8979 -15.8281 -15.2002 -14.9285 -13.6287 -13.2605 -13.0227 -12.9440 -12.7549 -12.6503 -12.5206 -12.3461 -12.2330 -12.0659 -11.8513 -11.6559 -11.4544 -11.2287 -10.6657 -10.3946 -10.3448 -10.2786 -10.1274 -10.0473 -10.0332 2.6804 3.5084 4.1177 4.5695 4.8908 5.7895 5.9933 6.1769 6.7028 7.1700 7.7044 7.8155 8.2616 8.4696 8.6643 8.9040 9.1604 9.7341 10.3388 10.6826 11.6414 13.0237 13.8209 14.9608 21.5651 22.2290 22.9814 23.2474 23.3533 23.6336 23.7709 24.2687 24.5604 25.0638 25.3699 25.5345 25.9412 26.1555 26.3880 26.7216 27.1026 27.6250 28.0022 28.1313 28.2673 29.1725 29.2464 29.8130 29.9331 30.1872 30.3051 30.8708 30.9590 31.3107 31.5297 31.9923 32.2435 32.4237 32.6415 32.8674 33.2248 33.3751 33.6330 34.0515 34.5085 34.6419 34.8263 35.0682 35.2001 35.6510 36.2987 36.6607 36.9614 37.4646 37.6694 37.8370 38.4138 38.8999 40.2756 41.1685 42.1454 45.0610 45.9309 46.3446 46.6823 47.6860 47.8033 47.8399 47.8905 47.9650 48.0357 48.0715 48.1861 48.2080 48.3489 48.3730 48.5500 48.5913 48.6286 48.6636 48.7101 48.9000 49.0237 49.1267 49.2212 49.3261 49.7212 50.6458 51.2595 52.1397 52.4967 52.6946 53.2050 53.4427 54.1464 54.4671 55.0572 55.5206 57.4054 60.7202 65.0502 65.2560 66.8617 67.2989 67.7492 68.4525 69.0831 69.3225 69.7001 70.3250 71.8096 72.6324 72.7561 73.4446 73.9873 74.4597 75.1645 75.7971 77.1825 80.6309 82.8453 88.0841 88.9746 89.0856 270.3931 685.9720 688.8358 691.2197 692.2780 693.3832 695.5825 697.1198 699.3570 890.6784 891.2034 899.3142 -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 0.697625 -0.396573 -0.404611 -0.401236 -0.823674 0.520432 0.521243 0.479096 0.471611 -0.940442 0.470529 -0.931878 0.463712 0.467040 0.470430 -0.887710 0.475961 -0.874719 0.465847 -0.906377 0.463462 0.458289 -0.851162 0.486163 0.485629 -0.908998 0.469000 0.461311 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 4.3024 9.3966 9.4046 9.4012 8.8237 0.4796 0.4788 0.5209 0.5284 8.9404 0.5295 8.9319 0.5363 0.5330 0.5296 8.8877 0.5240 8.8747 0.5342 8.9064 0.5365 0.5417 8.8512 0.5138 0.5144 8.9090 0.5310 0.5387 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 0.6976 -0.3966 -0.4046 -0.4012 -0.8237 0.5204 0.5212 0.4791 0.4716 -0.9404 0.4705 -0.9319 0.4637 0.4670 0.4704 -0.8877 0.4760 -0.8747 0.4658 -0.9064 0.4635 0.4583 -0.8512 0.4862 0.4856 -0.9090 0.4690 0.4613 3.6756 1.0001 0.9971 0.9989 1.8026 0.7512 0.7469 0.7896 0.7620 1.6328 0.8063 1.6404 0.8130 0.8070 0.7972 1.7076 0.7586 1.6775 0.7818 1.6425 0.8064 0.7800 1.7512 0.7489 0.7513 1.6429 0.8015 0.7756 3.6756 1.0001 0.9971 0.9989 1.8026 0.7512 0.7469 0.7896 0.7620 1.6328 0.8063 1.6404 0.8130 0.8070 0.7972 1.7076 0.7586 1.6775 0.7818 1.6425 0.8064 0.7800 1.7512 0.7489 0.7513 1.6429 0.8015 0.7756 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9663 0.9414 0.9291 0.7732 0.4936 0.4763 0.2519 0.2640 0.6584 0.1253 0.7642 0.6332 0.6555 0.1707 0.6488 0.6828 0.1639 0.1503 0.1122 0.7571 0.1258 0.1297 0.7435 0.6791 0.7675 0.7474 0.7413 0.6698 0.7672 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011691022 -934.229869983608 -7.69476 8.21492 0.52016 16.93088 -15.83628 1.09460 -9.00050 5.91380 -3.08670 3.31609 8.42882 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:.7916,-1.4527,.7987;2.1377,-1.6796,1.0509;.5427,-1.4977,-.5753;.003,-2.4085,1.4451;.437,-.1131,1.3645;1.0286,.6788,1.0389;-.5744,.16,1.2358;.7284,1.2362,-2.4288;-2.974,-1.5133,3.2327;-1.9516,.482,1.0381;-2.1021,.334,.07;1.8047,1.8253,.5428;1.0913,2.4505,.2683;-2.4256,-.252,1.4918;2.1615,1.4964,-.3061;-.1829,1.5762,-2.5414;-.2345,1.9035,-3.4453;-2.9942,-1.7196,2.2918;-2.1956,-2.2415,2.1517;-.2888,3.3025,-.3719;-.3194,2.7867,-1.2029;-1.0026,2.9323,.1589;2.3954,.768,-1.9819;3.112,1.0832,-2.5456;2.5108,-.1883,-1.9406;-2.2317,.0161,-1.5949;-1.4989,.5388,-1.9818;-1.9293,-.8962,-1.654; 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 939.6502283123 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 1.997e-02 Time for diagonalization 0.026 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 0.037 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:.7916,-1.4527,.7987;2.1377,-1.6796,1.0509;.5427,-1.4977,-.5753;.003,-2.4085,1.4451;.437,-.1131,1.3645;1.0286,.6788,1.0389;-.5744,.16,1.2358;.7284,1.2362,-2.4288;-2.974,-1.5133,3.2327;-1.9516,.482,1.0381;-2.1021,.334,.07;1.8047,1.8253,.5428;1.0913,2.4505,.2683;-2.4256,-.252,1.4918;2.1615,1.4964,-.3061;-.1829,1.5762,-2.5414;-.2345,1.9035,-3.4453;-2.9942,-1.7196,2.2918;-2.1956,-2.2415,2.1517;-.2888,3.3025,-.3719;-.3194,2.7867,-1.2029;-1.0026,2.9323,.1589;2.3954,.768,-1.9819;3.112,1.0832,-2.5456;2.5108,-.1883,-1.9406;-2.2317,.0161,-1.5949;-1.4989,.5388,-1.9818;-1.9293,-.8962,-1.654; 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 1987 GEPOL Volume 1278.4046 GEPOL Surface-area 951.4489 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31228954 939.65022831 -1873.96251786 -3167.71848448 1293.75596663 -0.08505213 -1862.81816159 928.50587205 2.00625351 56.000102030377 56.000102030377 112.000204060755 -59.249854345719 -5.081598953562 -64.331453299281 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 -681.6093 -681.5365 -681.5204 -530.9449 -530.9303 -530.5580 -530.5350 -530.3185 -530.2814 -530.2114 -530.2048 -192.1477 -35.5860 -34.2961 -34.2360 -31.2875 -30.9030 -30.5957 -30.5088 -30.3563 -30.1216 -29.9464 -29.7344 -17.5408 -17.1209 -16.5215 -16.3699 -16.2072 -16.0934 -16.0587 -16.0325 -15.8949 -15.8288 -15.1946 -14.9204 -13.6327 -13.2673 -13.0288 -12.9416 -12.7509 -12.6520 -12.5235 -12.3445 -12.2361 -12.0619 -11.8513 -11.6568 -11.4532 -11.2371 -10.6659 -10.3941 -10.3454 -10.2763 -10.1262 -10.0482 -10.0340 2.6812 3.5044 4.1163 4.5669 4.8881 5.7850 5.9813 6.1670 6.7036 7.1640 7.7078 7.8285 8.2410 8.4705 8.6624 8.9075 9.1530 9.7344 10.3338 10.6768 11.6373 13.0097 13.8052 14.9407 21.5787 22.2218 22.9682 23.2484 23.3289 23.6060 23.7521 24.2679 24.5640 25.0741 25.3745 25.5264 25.9329 26.1550 26.3992 26.7374 27.1078 27.6273 28.0110 28.1489 28.2663 29.1737 29.2542 29.8035 29.9296 30.1945 30.3113 30.8521 30.9512 31.2969 31.5072 31.9879 32.2440 32.4093 32.6344 32.8792 33.2097 33.3598 33.6243 34.0772 34.5177 34.6801 34.8105 35.0745 35.2023 35.6348 36.2745 36.6566 36.9840 37.5094 37.7417 37.8460 38.4343 38.8448 40.2160 41.1490 42.1377 45.0484 45.9097 46.3538 46.6713 47.6772 47.7932 47.8319 47.8805 47.9513 48.0277 48.0478 48.1887 48.2070 48.3433 48.3678 48.5534 48.5922 48.6258 48.6642 48.7044 48.8772 49.0158 49.1062 49.2217 49.3139 49.7278 50.6441 51.2632 52.1105 52.4923 52.6581 53.1867 53.4158 54.1148 54.4648 55.0571 55.4759 57.4056 60.7069 65.0451 65.2153 66.8339 67.2717 67.7700 68.4570 69.0942 69.2929 69.6722 70.3070 71.8030 72.6260 72.7443 73.4519 74.0051 74.4715 75.1471 75.8116 77.1514 80.6207 82.8260 88.0549 88.9425 89.0746 270.3414 685.9708 688.8038 691.2311 692.2851 693.3917 695.5976 697.1243 699.3403 890.6603 891.1850 899.2959 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 0.699240 -0.396940 -0.405052 -0.402306 -0.823396 0.520642 0.520973 0.479233 0.471688 -0.940596 0.470396 -0.931764 0.463625 0.466966 0.470418 -0.887793 0.476070 -0.874062 0.465766 -0.906447 0.463511 0.458145 -0.851140 0.486122 0.485337 -0.908973 0.468984 0.461353 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 9.3969 9.4051 9.4023 8.8234 0.4794 0.4790 0.5208 0.5283 8.9406 0.5296 8.9318 0.5364 0.5330 0.5296 8.8878 0.5239 8.8741 0.5342 8.9064 0.5365 0.5419 8.8511 0.5139 0.5147 8.9090 0.5310 0.5386 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 -0.3969 -0.4051 -0.4023 -0.8234 0.5206 0.5210 0.4792 0.4717 -0.9406 0.4704 -0.9318 0.4636 0.4670 0.4704 -0.8878 0.4761 -0.8741 0.4658 -0.9064 0.4635 0.4581 -0.8511 0.4861 0.4853 -0.9090 0.4690 0.4614 3.6736 0.9998 0.9966 0.9973 1.8034 0.7507 0.7473 0.7895 0.7619 1.6326 0.8063 1.6404 0.8131 0.8070 0.7971 1.7078 0.7585 1.6782 0.7812 1.6424 0.8064 0.7801 1.7514 0.7489 0.7519 1.6430 0.8015 0.7755 3.6736 0.9998 0.9966 0.9973 1.8034 0.7507 0.7473 0.7895 0.7619 1.6326 0.8063 1.6404 0.8131 0.8070 0.7971 1.7078 0.7585 1.6782 0.7812 1.6424 0.8064 0.7801 1.7514 0.7489 0.7519 1.6430 0.8015 0.7755 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9660 0.9397 0.9294 0.7732 0.4939 0.4767 0.2514 0.2641 0.6578 0.1258 0.7641 0.6331 0.6559 0.1710 0.6488 0.6830 0.1641 0.1501 0.1120 0.7570 0.1263 0.1301 0.7449 0.6787 0.7677 0.7474 0.7409 0.6696 0.7672 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011686466 -934.229894242757 -7.83261 8.31192 0.47930 16.93709 -15.85487 1.08222 -8.94568 5.87207 -3.07362 3.29364 8.37176 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:.7975,-1.4547,.7961;2.1436,-1.6785,1.0493;.5513,-1.4943,-.5784;.0122,-2.4155,1.4373;.4384,-.1176,1.3656;1.0277,.6763,1.0401;-.5731,.1546,1.2366;.7269,1.2374,-2.4292;-2.979,-1.5092,3.2331;-1.9493,.4824,1.0399;-2.0995,.3353,.0717;1.8011,1.8244,.5448;1.0879,2.4495,.2693;-2.4267,-.2497,1.4927;2.1596,1.4955,-.303;-.1843,1.5777,-2.5421;-.2363,1.9027,-3.4467;-2.9993,-1.7147,2.2923;-2.2032,-2.2402,2.1524;-.2883,3.3043,-.3742;-.319,2.7888,-1.2051;-1.0049,2.9374,.1548;2.3926,.7674,-1.9805;3.1096,1.0804,-2.544;2.5045,-.1891,-1.9388;-2.2289,.0143,-1.5925;-1.4988,.5395,-1.9812;-1.9233,-.8968,-1.6505; 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 939.5980690212 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 1.993e-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 0.040 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:.7975,-1.4547,.7961;2.1436,-1.6785,1.0493;.5513,-1.4943,-.5784;.0122,-2.4155,1.4373;.4384,-.1176,1.3656;1.0277,.6763,1.0401;-.5731,.1546,1.2366;.7269,1.2374,-2.4292;-2.979,-1.5092,3.2331;-1.9493,.4824,1.0399;-2.0995,.3353,.0717;1.8011,1.8244,.5448;1.0879,2.4495,.2693;-2.4267,-.2497,1.4927;2.1596,1.4955,-.303;-.1843,1.5777,-2.5421;-.2363,1.9027,-3.4467;-2.9993,-1.7147,2.2923;-2.2032,-2.2402,2.1524;-.2883,3.3043,-.3742;-.319,2.7888,-1.2051;-1.0049,2.9374,.1548;2.3926,.7674,-1.9805;3.1096,1.0804,-2.544;2.5045,-.1891,-1.9388;-2.2289,.0143,-1.5925;-1.4988,.5395,-1.9812;-1.9233,-.8968,-1.6505; 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 1986 GEPOL Volume 1278.7853 GEPOL Surface-area 951.6668 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31220626 939.59806902 -1873.91027529 -3167.61210600 1293.70183072 -0.08502456 -1862.82148243 928.50927616 2.00624973 56.000105198506 56.000105198506 112.000210397012 -59.250456471640 -5.081654434214 -64.332110905854 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 -681.5836 -681.5414 -681.5180 -530.9431 -530.9294 -530.5597 -530.5360 -530.3235 -530.2710 -530.2071 -530.2039 -192.1423 -35.5858 -34.2903 -34.2372 -31.2867 -30.9066 -30.5984 -30.5111 -30.3584 -30.1217 -29.9471 -29.7340 -17.5375 -17.1151 -16.5290 -16.3717 -16.2069 -16.0930 -16.0613 -16.0362 -15.8962 -15.8313 -15.1952 -14.9169 -13.6328 -13.2691 -13.0294 -12.9408 -12.7481 -12.6512 -12.5232 -12.3412 -12.2342 -12.0580 -11.8480 -11.6552 -11.4490 -11.2365 -10.6670 -10.3941 -10.3464 -10.2760 -10.1257 -10.0467 -10.0346 2.6828 3.5030 4.1163 4.5683 4.8879 5.7876 5.9781 6.1641 6.7072 7.1653 7.7088 7.8346 8.2355 8.4790 8.6649 8.9096 9.1544 9.7387 10.3355 10.6833 11.6390 13.0223 13.8161 14.9564 21.5823 22.2226 22.9695 23.2433 23.3258 23.6015 23.7481 24.2711 24.5660 25.0766 25.3764 25.5252 25.9328 26.1561 26.4000 26.7370 27.1073 27.6283 28.0117 28.1493 28.2649 29.1707 29.2532 29.7944 29.9288 30.1987 30.3177 30.8471 30.9478 31.2902 31.5037 31.9848 32.2457 32.4018 32.6327 32.8818 33.1997 33.3538 33.6263 34.0842 34.5189 34.6932 34.8037 35.0815 35.2068 35.6317 36.2738 36.6630 37.0049 37.5263 37.7758 37.8543 38.4382 38.8373 40.1676 41.1343 42.1414 45.0568 45.9186 46.3747 46.6818 47.6749 47.7900 47.8298 47.8782 47.9473 48.0280 48.0462 48.1899 48.2059 48.3427 48.3667 48.5509 48.5917 48.6237 48.6676 48.7051 48.8743 49.0253 49.1135 49.2214 49.3103 49.7346 50.6490 51.2682 52.1042 52.4941 52.6533 53.1756 53.4107 54.1103 54.4576 55.0566 55.4709 57.4124 60.7126 65.0581 65.1933 66.8550 67.2862 67.7827 68.4558 69.0963 69.3030 69.6729 70.3104 71.8163 72.6403 72.7616 73.4559 74.0139 74.4866 75.1560 75.8216 77.1490 80.6336 82.8347 88.0739 88.9551 89.0920 270.3493 685.9734 688.7855 691.2324 692.2884 693.3939 695.5966 697.1314 699.3481 890.6667 891.2215 899.3196 -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 0.698610 -0.396841 -0.405092 -0.401871 -0.823520 0.520675 0.520923 0.479238 0.471719 -0.940625 0.470327 -0.931761 0.463713 0.466952 0.470438 -0.887795 0.476086 -0.873764 0.465898 -0.906405 0.463526 0.458133 -0.851182 0.486076 0.485219 -0.908991 0.468951 0.461361 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 9.3968 9.4051 9.4019 8.8235 0.4793 0.4791 0.5208 0.5283 8.9406 0.5297 8.9318 0.5363 0.5330 0.5296 8.8878 0.5239 8.8738 0.5341 8.9064 0.5365 0.5419 8.8512 0.5139 0.5148 8.9090 0.5310 0.5386 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 -0.3968 -0.4051 -0.4019 -0.8235 0.5207 0.5209 0.4792 0.4717 -0.9406 0.4703 -0.9318 0.4637 0.4670 0.4704 -0.8878 0.4761 -0.8738 0.4659 -0.9064 0.4635 0.4581 -0.8512 0.4861 0.4852 -0.9090 0.4690 0.4614 3.6745 0.9998 0.9966 0.9976 1.8033 0.7506 0.7474 0.7895 0.7619 1.6326 0.8064 1.6403 0.8131 0.8070 0.7971 1.7079 0.7585 1.6785 0.7807 1.6425 0.8064 0.7800 1.7513 0.7489 0.7521 1.6430 0.8015 0.7755 3.6745 0.9998 0.9966 0.9976 1.8033 0.7506 0.7474 0.7895 0.7619 1.6326 0.8064 1.6403 0.8131 0.8070 0.7971 1.7079 0.7585 1.6785 0.7807 1.6425 0.8064 0.7800 1.7513 0.7489 0.7521 1.6430 0.8015 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 0.9393 0.9309 0.7731 0.4939 0.4768 0.2514 0.2642 0.6577 0.1259 0.7640 0.6331 0.6559 0.1710 0.6486 0.6831 0.1641 0.1501 0.1118 0.7569 0.1264 0.1301 0.7455 0.6786 0.7678 0.7475 0.7408 0.6695 0.7671 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011684019 -934.229874524053 -7.90342 8.35890 0.45549 16.94705 -15.86662 1.08043 -8.91496 5.84746 -3.06751 3.28396 8.34716 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:.7991,-1.4578,.7934;2.1476,-1.6756,1.03;.5399,-1.505,-.5771;.0298,-2.4143,1.4511;.4383,-.1188,1.3572;1.0264,.6751,1.0299;-.5749,.1499,1.23;.7281,1.2394,-2.4272;-2.9865,-1.5017,3.2343;-1.9506,.4793,1.0409;-2.1018,.3343,.0729;1.7998,1.8252,.5433;1.0861,2.4499,.2693;-2.4297,-.2512,1.4936;2.1635,1.4968,-.3007;-.1831,1.5796,-2.542;-.2303,1.9046,-3.4466;-3.0033,-1.712,2.2954;-2.2073,-2.2366,2.159;-.2911,3.3026,-.3712;-.3214,2.7892,-1.2027;-1.0068,2.936,.1574;2.3949,.7661,-1.9801;3.1104,1.0847,-2.5385;2.5069,-.1891,-1.9369;-2.2257,.015,-1.5929;-1.4944,.5391,-1.9806;-1.9251,-.8971,-1.6516; 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 939.7342773934 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 1.984e-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:.7991,-1.4578,.7934;2.1476,-1.6756,1.03;.5399,-1.505,-.5771;.0298,-2.4143,1.4511;.4383,-.1188,1.3572;1.0264,.6751,1.0299;-.5749,.1499,1.23;.7281,1.2394,-2.4272;-2.9865,-1.5017,3.2343;-1.9506,.4793,1.0409;-2.1018,.3343,.0729;1.7998,1.8252,.5433;1.0861,2.4499,.2693;-2.4297,-.2512,1.4936;2.1635,1.4968,-.3007;-.1831,1.5796,-2.542;-.2303,1.9046,-3.4466;-3.0033,-1.712,2.2954;-2.2073,-2.2366,2.159;-.2911,3.3026,-.3712;-.3214,2.7892,-1.2027;-1.0068,2.936,.1574;2.3949,.7661,-1.9801;3.1104,1.0847,-2.5385;2.5069,-.1891,-1.9369;-2.2257,.015,-1.5929;-1.4944,.5391,-1.9806;-1.9251,-.8971,-1.6516; 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 1278.0550 GEPOL Surface-area 952.2692 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31216435 939.73427739 -1874.04644174 -3167.87957668 1293.83313493 -0.08499454 -1862.85069849 928.53853414 2.00621798 56.000104314491 56.000104314491 112.000208628981 -59.254582762332 -5.082078391494 -64.336661153826 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 -681.5929 -681.5249 -681.5027 -530.9271 -530.9036 -530.5602 -530.5305 -530.3093 -530.2721 -530.2024 -530.1959 -192.1052 -35.6019 -34.3010 -34.2370 -31.2781 -30.9102 -30.6070 -30.5172 -30.3647 -30.1222 -29.9527 -29.7361 -17.5319 -17.1116 -16.5531 -16.3740 -16.2207 -16.1062 -16.0803 -16.0526 -15.9060 -15.8401 -15.2079 -14.9237 -13.6248 -13.2638 -13.0218 -12.9432 -12.7483 -12.6509 -12.5193 -12.3363 -12.2241 -12.0587 -11.8452 -11.6509 -11.4417 -11.2195 -10.6630 -10.3955 -10.3485 -10.2758 -10.1252 -10.0441 -10.0348 2.6898 3.5066 4.1224 4.5778 4.8925 5.8047 5.9871 6.1743 6.7142 7.1787 7.7148 7.8336 8.2551 8.4998 8.6787 8.9167 9.1704 9.7513 10.3483 10.7140 11.6540 13.0814 13.8707 15.0358 21.5834 22.2337 22.9900 23.2309 23.3447 23.6282 23.7660 24.2797 24.5694 25.0733 25.3784 25.5361 25.9443 26.1597 26.3996 26.7203 27.0998 27.6278 28.0077 28.1284 28.2607 29.1567 29.2512 29.7862 29.9318 30.1980 30.3256 30.8580 30.9547 31.2898 31.5231 31.9838 32.2531 32.4081 32.6392 32.8727 33.1943 33.3535 33.6407 34.0768 34.5206 34.6669 34.8048 35.1021 35.2103 35.6481 36.2968 36.6847 37.0363 37.5373 37.7501 37.8619 38.4245 38.8793 40.1335 41.1238 42.1659 45.0980 45.9743 46.4228 46.7362 47.6814 47.7905 47.8402 47.8822 47.9568 48.0504 48.0669 48.1871 48.2076 48.3453 48.3705 48.5462 48.5907 48.6250 48.6774 48.7112 48.8890 49.0469 49.1829 49.2280 49.3192 49.7449 50.6578 51.2725 52.1267 52.5083 52.6867 53.1658 53.4225 54.1336 54.4470 55.0609 55.5006 57.4382 60.7535 65.1187 65.1965 66.9521 67.3727 67.7977 68.4749 69.1109 69.3724 69.7160 70.3500 71.8520 72.7012 72.8491 73.4600 74.0340 74.5012 75.2069 75.8477 77.1924 80.6896 82.8877 88.1646 89.0272 89.1787 270.4512 685.9914 688.7859 691.2358 692.2902 693.3951 695.5966 697.1479 699.3859 890.7178 891.3201 899.4056 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 0.694270 -0.396135 -0.404642 -0.398657 -0.824367 0.520443 0.520790 0.479084 0.471902 -0.940587 0.470374 -0.931728 0.463946 0.467168 0.470474 -0.887758 0.476059 -0.873182 0.465998 -0.906269 0.463627 0.458206 -0.851211 0.485858 0.485286 -0.909246 0.469027 0.461270 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 4.3057 9.3961 9.4046 9.3987 8.8244 0.4796 0.4792 0.5209 0.5281 8.9406 0.5296 8.9317 0.5361 0.5328 0.5295 8.8878 0.5239 8.8732 0.5340 8.9063 0.5364 0.5418 8.8512 0.5141 0.5147 8.9092 0.5310 0.5387 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 0.6943 -0.3961 -0.4046 -0.3987 -0.8244 0.5204 0.5208 0.4791 0.4719 -0.9406 0.4704 -0.9317 0.4639 0.4672 0.4705 -0.8878 0.4761 -0.8732 0.4660 -0.9063 0.4636 0.4582 -0.8512 0.4859 0.4853 -0.9092 0.4690 0.4613 3.6804 1.0004 0.9968 1.0013 1.8016 0.7508 0.7476 0.7896 0.7617 1.6327 0.8064 1.6402 0.8130 0.8069 0.7971 1.7079 0.7585 1.6793 0.7801 1.6427 0.8064 0.7800 1.7509 0.7492 0.7520 1.6425 0.8015 0.7756 3.6804 1.0004 0.9968 1.0013 1.8016 0.7508 0.7476 0.7896 0.7617 1.6327 0.8064 1.6402 0.8130 0.8069 0.7971 1.7079 0.7585 1.6793 0.7801 1.6427 0.8064 0.7800 1.7509 0.7492 0.7520 1.6425 0.8015 0.7756 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9670 0.9399 0.9367 0.7722 0.4937 0.4763 0.2517 0.2647 0.6580 0.1258 0.7638 0.6334 0.6555 0.1707 0.6482 0.6835 0.1644 0.1503 0.1114 0.7570 0.1261 0.1302 0.7464 0.6787 0.7677 0.7476 0.7408 0.6694 0.7671 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011682993 -934.229912535643 -7.93144 8.37160 0.44015 16.97458 -15.88664 1.08794 -8.89219 5.83817 -3.05402 3.27175 8.31614 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:.7985,-1.4572,.7936;2.1471,-1.6754,1.0341;.542,-1.5029,-.5782;.025,-2.4149,1.4477;.4383,-.1187,1.3594;1.0268,.6762,1.0349;-.5745,.1511,1.2327;.728,1.2393,-2.4274;-2.9861,-1.5027,3.2346;-1.9498,.4797,1.0396;-2.101,.333,.0717;1.8003,1.825,.543;1.0865,2.4499,.2692;-2.4284,-.2508,1.4935;2.1626,1.4974,-.3026;-.183,1.5798,-2.5419;-.2313,1.9046,-3.4467;-3.0022,-1.7121,2.295;-2.2072,-2.2395,2.1598;-.2906,3.3031,-.3709;-.321,2.7896,-1.2027;-1.0073,2.9366,.1573;2.3947,.7665,-1.9807;3.1111,1.0827,-2.5412;2.5055,-.1894,-1.9376;-2.2262,.0147,-1.5939;-1.4951,.5393,-1.9813;-1.9236,-.8971,-1.6516; 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 939.6278910916 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 1.990e-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 0.025 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:.7985,-1.4572,.7936;2.1471,-1.6754,1.0341;.542,-1.5029,-.5782;.025,-2.4149,1.4477;.4383,-.1187,1.3594;1.0268,.6762,1.0349;-.5745,.1511,1.2327;.728,1.2393,-2.4274;-2.9861,-1.5027,3.2346;-1.9498,.4797,1.0396;-2.101,.333,.0717;1.8003,1.825,.543;1.0865,2.4499,.2692;-2.4284,-.2508,1.4935;2.1626,1.4974,-.3026;-.183,1.5798,-2.5419;-.2313,1.9046,-3.4467;-3.0022,-1.7121,2.295;-2.2072,-2.2395,2.1598;-.2906,3.3031,-.3709;-.321,2.7896,-1.2027;-1.0073,2.9366,.1573;2.3947,.7665,-1.9807;3.1111,1.0827,-2.5412;2.5055,-.1894,-1.9376;-2.2262,.0147,-1.5939;-1.4951,.5393,-1.9813;-1.9236,-.8971,-1.6516; 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 1987 GEPOL Volume 1278.3989 GEPOL Surface-area 952.2250 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31217986 939.62789109 -1873.94007095 -3167.68291747 1293.74284652 -0.08496412 -1862.83756059 928.52538073 2.00623225 56.000106384596 56.000106384596 112.000212769191 -59.252767096763 -5.081885442767 -64.334652539529 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 -681.5982 -681.5280 -681.5072 -530.9285 -530.9148 -530.5590 -530.5349 -530.3121 -530.2746 -530.2075 -530.1994 -192.1198 -35.5947 -34.2987 -34.2352 -31.2771 -30.9050 -30.6023 -30.5133 -30.3608 -30.1206 -29.9493 -29.7338 -17.5337 -17.1111 -16.5424 -16.3716 -16.2137 -16.1023 -16.0732 -16.0466 -15.9025 -15.8356 -15.2024 -14.9218 -13.6268 -13.2643 -13.0231 -12.9411 -12.7482 -12.6508 -12.5200 -12.3356 -12.2268 -12.0592 -11.8470 -11.6521 -11.4451 -11.2232 -10.6632 -10.3945 -10.3474 -10.2737 -10.1242 -10.0452 -10.0342 2.6872 3.5041 4.1186 4.5741 4.8899 5.7967 5.9817 6.1701 6.7113 7.1715 7.7117 7.8323 8.2464 8.4926 8.6714 8.9144 9.1654 9.7468 10.3475 10.6960 11.6457 13.0575 13.8529 15.0016 21.5840 22.2299 22.9828 23.2345 23.3354 23.6223 23.7603 24.2725 24.5685 25.0725 25.3769 25.5326 25.9374 26.1557 26.3991 26.7205 27.0992 27.6278 28.0105 28.1361 28.2614 29.1619 29.2509 29.7872 29.9292 30.1968 30.3212 30.8548 30.9533 31.2871 31.5187 31.9841 32.2495 32.4044 32.6392 32.8769 33.1965 33.3560 33.6332 34.0810 34.5170 34.6723 34.8001 35.0935 35.2077 35.6398 36.2886 36.6738 37.0237 37.5323 37.7529 37.8597 38.4238 38.8599 40.1285 41.1206 42.1641 45.0829 45.9489 46.3945 46.7107 47.6821 47.7899 47.8388 47.8821 47.9577 48.0463 48.0610 48.1883 48.2069 48.3438 48.3705 48.5481 48.5912 48.6254 48.6738 48.7079 48.8828 49.0370 49.1495 49.2204 49.3130 49.7440 50.6609 51.2698 52.1158 52.5025 52.6748 53.1717 53.4215 54.1320 54.4476 55.0571 55.4894 57.4197 60.7260 65.0886 65.1835 66.9067 67.3423 67.7841 68.4659 69.1037 69.3373 69.7018 70.3343 71.8394 72.6725 72.8084 73.4548 74.0232 74.4914 75.1946 75.8394 77.1862 80.6818 82.8601 88.1317 89.0012 89.1310 270.4078 685.9825 688.7779 691.2331 692.2821 693.3934 695.5969 697.1357 699.3647 890.6955 891.2768 899.3693 -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 0.696241 -0.396593 -0.404988 -0.399688 -0.824231 0.520450 0.520799 0.479090 0.471940 -0.940714 0.470349 -0.931870 0.463885 0.467214 0.470457 -0.887765 0.476058 -0.873295 0.466011 -0.906351 0.463641 0.458239 -0.851340 0.486036 0.485320 -0.909200 0.468999 0.461306 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 4.3038 9.3966 9.4050 9.3997 8.8242 0.4795 0.4792 0.5209 0.5281 8.9407 0.5297 8.9319 0.5361 0.5328 0.5295 8.8878 0.5239 8.8733 0.5340 8.9064 0.5364 0.5418 8.8513 0.5140 0.5147 8.9092 0.5310 0.5387 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 0.6962 -0.3966 -0.4050 -0.3997 -0.8242 0.5205 0.5208 0.4791 0.4719 -0.9407 0.4703 -0.9319 0.4639 0.4672 0.4705 -0.8878 0.4761 -0.8733 0.4660 -0.9064 0.4636 0.4582 -0.8513 0.4860 0.4853 -0.9092 0.4690 0.4613 3.6778 0.9999 0.9965 1.0002 1.8020 0.7508 0.7476 0.7896 0.7617 1.6326 0.8064 1.6401 0.8130 0.8068 0.7971 1.7079 0.7585 1.6792 0.7802 1.6426 0.8063 0.7800 1.7509 0.7490 0.7520 1.6426 0.8016 0.7756 3.6778 0.9999 0.9965 1.0002 1.8020 0.7508 0.7476 0.7896 0.7617 1.6326 0.8064 1.6401 0.8130 0.8068 0.7971 1.7079 0.7585 1.6792 0.7802 1.6426 0.8063 0.7800 1.7509 0.7490 0.7520 1.6426 0.8016 0.7756 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9664 0.9394 0.9351 0.7721 0.4940 0.4764 0.2515 0.2646 0.6579 0.1259 0.7638 0.6333 0.6555 0.1708 0.6482 0.6834 0.1644 0.1503 0.1115 0.7570 0.1262 0.1302 0.7464 0.6787 0.7677 0.7475 0.7407 0.6694 0.7671 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011681291 -934.229926413778 -7.92420 8.36530 0.44110 16.96678 -15.88349 1.08329 -8.89004 5.83882 -3.05122 3.26773 8.30591 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:.7985,-1.4572,.7936;2.1471,-1.6754,1.0341;.542,-1.5029,-.5782;.025,-2.4149,1.4477;.4383,-.1187,1.3594;1.0268,.6762,1.0349;-.5745,.1511,1.2327;.728,1.2393,-2.4274;-2.9861,-1.5027,3.2346;-1.9498,.4797,1.0396;-2.101,.333,.0717;1.8003,1.825,.543;1.0865,2.4499,.2692;-2.4284,-.2508,1.4935;2.1626,1.4974,-.3026;-.183,1.5798,-2.5419;-.2313,1.9046,-3.4467;-3.0022,-1.7121,2.295;-2.2072,-2.2395,2.1598;-.2906,3.3031,-.3709;-.321,2.7896,-1.2027;-1.0073,2.9366,.1573;2.3947,.7665,-1.9807;3.1111,1.0827,-2.5412;2.5055,-.1894,-1.9376;-2.2262,.0147,-1.5939;-1.4951,.5393,-1.9813;-1.9236,-.8971,-1.6516; 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 939.6278910916 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 1.990e-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 0.024 sec Total time needed 0.038 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:.7985,-1.4572,.7936;2.1471,-1.6754,1.0341;.542,-1.5029,-.5782;.025,-2.4149,1.4477;.4383,-.1187,1.3594;1.0268,.6762,1.0349;-.5745,.1511,1.2327;.728,1.2393,-2.4274;-2.9861,-1.5027,3.2346;-1.9498,.4797,1.0396;-2.101,.333,.0717;1.8003,1.825,.543;1.0865,2.4499,.2692;-2.4284,-.2508,1.4935;2.1626,1.4974,-.3026;-.183,1.5798,-2.5419;-.2313,1.9046,-3.4467;-3.0022,-1.7121,2.295;-2.2072,-2.2395,2.1598;-.2906,3.3031,-.3709;-.321,2.7896,-1.2027;-1.0073,2.9366,.1573;2.3947,.7665,-1.9807;3.1111,1.0827,-2.5412;2.5055,-.1894,-1.9376;-2.2262,.0147,-1.5939;-1.4951,.5393,-1.9813;-1.9236,-.8971,-1.6516; 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 1987 GEPOL Volume 1278.3989 GEPOL Surface-area 952.2250 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31220047 939.62789109 -1873.94009156 -3167.68427050 1293.74417893 -0.08496330 -1862.83910724 928.52690676 2.00623062 56.000106380993 56.000106380993 112.000212761985 -59.252805682176 -5.081886861760 -64.334692543936 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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68.4655 69.1033 69.3361 69.7008 70.3331 71.8391 72.6716 72.8072 73.4545 74.0229 74.4911 75.1940 75.8391 77.1855 80.6811 82.8588 88.1304 88.9998 89.1297 270.4051 685.9808 688.7764 691.2313 692.2811 693.3925 695.5959 697.1348 699.3638 890.6941 891.2757 899.3679 -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 0.696193 -0.396582 -0.404978 -0.399679 -0.824217 0.520458 0.520813 0.479105 0.471945 -0.940712 0.470351 -0.931882 0.463892 0.467213 0.470458 -0.887770 0.476060 -0.873312 0.466016 -0.906358 0.463643 0.458238 -0.851380 0.486042 0.485339 -0.909207 0.469007 0.461305 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 4.3038 9.3966 9.4050 9.3997 8.8242 0.4795 0.4792 0.5209 0.5281 8.9407 0.5296 8.9319 0.5361 0.5328 0.5295 8.8878 0.5239 8.8733 0.5340 8.9064 0.5364 0.5418 8.8514 0.5140 0.5147 8.9092 0.5310 0.5387 5.0000 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