Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0712,-1.3032,-.1287;-.1455,-1.9722,.6864;-.5221,-1.1979,-1.4474;-2.231,-2.0932,-.2205;-1.3355,-.006,.4281;-1.6617,.6572,-.2179;2.1123,-1.1771,1.4133;-2.0076,2.8023,1.8064;1.2009,-2.3446,-1.8564;-2.0036,2.1557,-1.1427;-1.9485,2.7322,-.3491;1.2624,1.3285,-1.7245;.65,.5962,-1.8611;-1.1365,2.2381,-1.5545;1.1759,1.5176,-.7642;-1.772,3.5595,1.2308;-.8099,3.5871,1.271;2.7769,-.4803,1.4083;3.0896,-.4603,.4742;2.0519,-2.7856,-1.7344;2.0157,-3.09,-.8204;-2.3035,1.2462,2.6968;-2,.6854,1.9561;-1.5765,1.2132,3.3274;3.4398,-.3828,-1.2397;2.7472,.2627,-1.483;3.0442,-1.2428,-1.4748;.9824,1.5733,1.0153;.1591,1.0577,.9557;1.6589,.8994,1.2425; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.7669872731 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.071e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.032 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0712,-1.3032,-.1287;-.1455,-1.9722,.6864;-.5221,-1.1979,-1.4474;-2.231,-2.0932,-.2205;-1.3355,-.006,.4281;-1.6617,.6572,-.2179;2.1123,-1.1771,1.4133;-2.0076,2.8023,1.8064;1.2009,-2.3446,-1.8564;-2.0036,2.1557,-1.1427;-1.9485,2.7322,-.3491;1.2624,1.3285,-1.7245;.65,.5962,-1.8611;-1.1365,2.2381,-1.5545;1.1759,1.5176,-.7642;-1.772,3.5595,1.2308;-.8099,3.5871,1.271;2.7769,-.4803,1.4083;3.0896,-.4603,.4742;2.0519,-2.7856,-1.7344;2.0157,-3.09,-.8204;-2.3035,1.2462,2.6968;-2,.6854,1.9561;-1.5765,1.2132,3.3274;3.4398,-.3828,-1.2397;2.7472,.2627,-1.483;3.0442,-1.2428,-1.4748;.9824,1.5733,1.0153;.1591,1.0577,.9557;1.6589,.8994,1.2425; 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 2176 GEPOL Volume 1390.6969 GEPOL Surface-area 1029.6627 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14511382 1055.76698727 -2065.91210110 -3519.87116608 1453.95906499 -0.13002790 -2014.06902078 1003.92390696 2.00619689 60.999999536017 60.999999536017 121.999999072035 -64.215317775719 -5.521136752662 -69.736454528381 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4145 -681.2065 -681.0420 -530.3477 -530.0956 -530.0708 -530.0432 -530.0157 -529.9641 -529.7878 -529.7761 -529.6231 -191.5418 -35.1433 -33.9119 -33.7600 -30.3764 -30.3293 -30.1973 -29.9796 -29.9074 -29.7916 -29.6884 -29.3935 -29.1880 -16.9495 -15.9795 -15.9221 -15.7948 -15.7500 -15.7158 -15.6745 -15.5921 -15.4973 -15.4614 -14.7560 -14.6261 -13.1937 -12.8773 -12.6448 -12.4992 -12.3873 -12.3601 -12.3045 -12.2918 -12.1850 -12.1178 -12.0312 -11.6013 -11.5699 -11.1263 -10.6041 -10.1339 -10.0198 -9.9591 -9.9177 -9.8610 -9.8378 -9.7709 -9.6557 -9.5091 2.6352 3.4966 4.2326 4.9172 5.1710 5.6132 6.0710 6.6637 6.9839 7.4110 7.5573 7.8327 8.1678 8.4853 8.8570 9.0161 9.2037 9.3930 9.4929 9.7767 11.0126 13.4396 13.6001 13.9251 15.4424 22.1881 22.5465 22.9859 23.4281 23.6658 24.0495 24.2570 24.7759 24.9448 25.2501 25.4132 25.6933 26.0094 26.1938 26.4937 26.6659 26.9293 27.1591 27.5499 27.6880 28.1299 28.7424 28.8232 28.9394 29.2623 29.4589 30.0845 30.1622 30.4900 30.6531 31.1680 31.2988 31.5591 31.8659 32.1574 32.2842 32.5952 32.8641 32.9549 33.3180 33.3780 33.7481 33.8497 34.4011 34.8718 35.0894 35.5741 36.1433 36.4475 36.6254 37.3325 37.6639 37.8214 38.2091 39.0700 40.3983 40.5931 40.9320 41.5954 42.4149 43.1557 45.2530 46.2147 46.4623 47.1484 47.5097 47.9804 48.1826 48.2763 48.3277 48.4012 48.4385 48.6125 48.6678 48.6764 48.7722 48.8889 48.9192 49.0182 49.0797 49.1751 49.1903 49.3223 49.3937 49.4266 49.5398 49.6830 49.7445 49.9708 50.0575 50.1277 50.4103 50.8160 52.0427 52.3967 52.8141 53.5112 53.8062 54.1838 54.6271 55.0779 56.1375 57.1251 57.2639 64.0683 65.7927 66.0964 66.6342 67.2790 67.8825 68.2070 68.4944 69.1562 69.7177 70.0998 70.5616 72.1105 72.8177 73.3791 73.8445 73.9657 74.5012 74.5646 74.9946 75.1714 76.1098 85.1030 87.5701 89.1964 89.3280 271.4089 687.3887 688.3745 690.9631 692.9291 693.3873 694.3098 695.0545 696.6468 696.9905 890.0236 891.0898 898.7992 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.674021 -0.415133 -0.437709 -0.413637 -0.788285 0.470985 0.449869 0.453801 0.464328 -0.914530 0.454798 -0.919546 0.453738 0.446056 0.449093 -0.909943 0.453405 -0.919407 0.452187 -0.887050 0.463913 -0.911314 0.466214 0.458198 -0.941446 0.444250 0.447041 -0.944720 0.453134 0.447689 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3260 9.4151 9.4377 9.4136 8.7883 0.5290 0.5501 0.5462 0.5357 8.9145 0.5452 8.9195 0.5463 0.5539 0.5509 8.9099 0.5466 8.9194 0.5478 8.8871 0.5361 8.9113 0.5338 0.5418 8.9414 0.5557 0.5530 8.9447 0.5469 0.5523 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6740 -0.4151 -0.4377 -0.4136 -0.7883 0.4710 0.4499 0.4538 0.4643 -0.9145 0.4548 -0.9195 0.4537 0.4461 0.4491 -0.9099 0.4534 -0.9194 0.4522 -0.8871 0.4639 -0.9113 0.4662 0.4582 -0.9414 0.4443 0.4470 -0.9447 0.4531 0.4477 3.7004 0.9802 0.9658 0.9817 1.8632 0.7980 0.7930 0.8207 0.7921 1.6234 0.8197 1.6262 0.7999 0.7996 0.8287 1.6309 0.7855 1.6185 0.8259 1.6567 0.7726 1.6307 0.8046 0.7753 1.5983 0.8290 0.8241 1.6007 0.8172 0.8283 3.7004 0.9802 0.9658 0.9817 1.8632 0.7980 0.7930 0.8207 0.7921 1.6234 0.8197 1.6262 0.7999 0.7996 0.8287 1.6309 0.7855 1.6185 0.8259 1.6567 0.7726 1.6307 0.8046 0.7753 1.5983 0.8290 0.8241 1.6007 0.8172 0.8283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9161 0.8124 0.9529 0.9421 0.6296 0.1225 0.1074 0.1559 0.7666 0.6755 0.1458 0.7293 0.6699 0.7632 0.1506 0.7425 0.6664 0.1387 0.1600 0.7698 0.6585 0.1536 0.1669 0.7664 0.1309 0.6749 0.7755 0.6895 0.6938 0.6935 0.6748 0 1 0 2 0 3 0 4 4 5 4 22 4 28 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 25 14 27 15 16 17 18 17 29 18 24 19 20 19 26 21 22 21 23 24 25 24 26 27 28 27 29 -0.013149775 -1010.055128959539 10.40412 -9.60964 0.79448 15.53356 -15.48254 0.05101 3.11941 -2.30667 0.81274 1.13769 2.89179 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0743,-1.3024,-.1231;-.1492,-1.9678,.6969;-.5208,-1.1997,-1.4392;-2.2323,-2.0947,-.2162;-1.3418,-.0038,.4307;-1.6632,.6573,-.2191;2.1118,-1.1813,1.4072;-2.004,2.797,1.8097;1.1965,-2.3374,-1.8443;-2.0042,2.1542,-1.1469;-1.9525,2.7304,-.3537;1.2693,1.3343,-1.7244;.6568,.6029,-1.8652;-1.1358,2.2374,-1.5555;1.1812,1.5197,-.7638;-1.7763,3.5522,1.2285;-.8156,3.5952,1.2761;2.7783,-.4864,1.4039;3.0915,-.465,.4704;2.0474,-2.7801,-1.7368;2.0227,-3.0911,-.8256;-2.3081,1.2449,2.6985;-2.0074,.6852,1.956;-1.575,1.2195,3.3215;3.4459,-.3858,-1.2431;2.7559,.2627,-1.4851;3.046,-1.2442,-1.4785;.9832,1.5702,1.0159;.1582,1.058,.9564;1.6577,.8945,1.2419; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.5945109757 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.073e-02 Time for diagonalization 0.024 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 0.049 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0743,-1.3024,-.1231;-.1492,-1.9678,.6969;-.5208,-1.1997,-1.4392;-2.2323,-2.0947,-.2162;-1.3418,-.0038,.4307;-1.6632,.6573,-.2191;2.1118,-1.1813,1.4072;-2.004,2.797,1.8097;1.1965,-2.3374,-1.8443;-2.0042,2.1542,-1.1469;-1.9525,2.7304,-.3537;1.2693,1.3343,-1.7244;.6568,.6029,-1.8652;-1.1358,2.2374,-1.5555;1.1812,1.5197,-.7638;-1.7763,3.5522,1.2285;-.8156,3.5952,1.2761;2.7783,-.4864,1.4039;3.0915,-.465,.4704;2.0474,-2.7801,-1.7368;2.0227,-3.0911,-.8256;-2.3081,1.2449,2.6985;-2.0074,.6852,1.956;-1.575,1.2195,3.3215;3.4459,-.3858,-1.2431;2.7559,.2627,-1.4851;3.046,-1.2442,-1.4785;.9832,1.5702,1.0159;.1582,1.058,.9564;1.6577,.8945,1.2419; 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 2173 GEPOL Volume 1390.4732 GEPOL Surface-area 1030.2530 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14512158 1055.59451098 -2065.73963256 -3519.52398115 1453.78434859 -0.13021036 -2014.07732626 1003.93220468 2.00618858 61.000005024084 61.000005024084 122.000010048168 -64.216462375375 -5.521177425406 -69.737639800780 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4186 -681.2045 -681.0487 -530.3448 -530.0737 -530.0714 -530.0441 -530.0172 -529.9608 -529.7940 -529.7803 -529.6165 -191.5438 -35.1457 -33.9129 -33.7632 -30.3839 -30.3332 -30.2003 -29.9849 -29.9078 -29.7899 -29.6921 -29.3963 -29.1886 -16.9480 -15.9926 -15.9228 -15.7954 -15.7502 -15.7176 -15.6744 -15.5958 -15.5020 -15.4660 -14.7589 -14.6260 -13.1954 -12.8800 -12.6454 -12.4985 -12.3862 -12.3553 -12.3089 -12.2937 -12.1862 -12.1168 -12.0319 -11.6013 -11.5724 -11.1284 -10.6036 -10.1360 -10.0204 -9.9607 -9.9159 -9.8624 -9.8349 -9.7720 -9.6574 -9.5101 2.6343 3.5007 4.2275 4.9320 5.1741 5.6148 6.0745 6.6583 6.9875 7.4177 7.5550 7.8341 8.1759 8.4968 8.8545 9.0093 9.2194 9.3923 9.4939 9.7834 11.0234 13.4323 13.5947 13.9240 15.4378 22.1911 22.5472 22.9859 23.4263 23.6691 24.0477 24.2621 24.7751 24.9514 25.2542 25.4177 25.6842 26.0193 26.1935 26.4937 26.6638 26.9298 27.1537 27.5554 27.6894 28.1287 28.7415 28.8193 28.9346 29.2704 29.4581 30.0886 30.1701 30.4656 30.6580 31.1784 31.3138 31.5582 31.8611 32.1637 32.2860 32.5905 32.8745 32.9648 33.3207 33.3776 33.7382 33.8320 34.3965 34.8663 35.0878 35.5255 36.1243 36.4251 36.6214 37.3221 37.6366 37.8179 38.1934 39.0723 40.4275 40.6126 40.9324 41.6120 42.4190 43.1221 45.2532 46.2229 46.4625 47.1544 47.5216 47.9780 48.1901 48.2745 48.3258 48.4015 48.4364 48.6052 48.6632 48.6755 48.7738 48.8902 48.9177 49.0136 49.0870 49.1645 49.1919 49.3168 49.3873 49.4288 49.5381 49.6836 49.7437 49.9611 50.0648 50.1293 50.4174 50.8056 52.0400 52.3790 52.8307 53.5058 53.7998 54.1904 54.6340 55.0814 56.1339 57.1339 57.2643 64.0475 65.8180 66.1512 66.6366 67.3178 67.8864 68.2114 68.4886 69.2001 69.7343 70.0851 70.5416 72.0931 72.8918 73.3764 73.8529 73.9943 74.5121 74.5831 74.9804 75.1647 76.1227 85.0833 87.5711 89.2099 89.3172 271.4011 687.3953 688.3876 690.9954 692.9420 693.3663 694.3398 695.0552 696.6306 696.9980 890.0341 891.0789 898.8012 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.674401 -0.415862 -0.436988 -0.413433 -0.788726 0.470962 0.449775 0.453619 0.464412 -0.914608 0.455060 -0.919272 0.453545 0.446033 0.449176 -0.910037 0.453488 -0.919501 0.452038 -0.887388 0.463881 -0.911366 0.466397 0.458183 -0.941283 0.444127 0.447207 -0.944573 0.453127 0.447609 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3256 9.4159 9.4370 9.4134 8.7887 0.5290 0.5502 0.5464 0.5356 8.9146 0.5449 8.9193 0.5465 0.5540 0.5508 8.9100 0.5465 8.9195 0.5480 8.8874 0.5361 8.9114 0.5336 0.5418 8.9413 0.5559 0.5528 8.9446 0.5469 0.5524 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6744 -0.4159 -0.4370 -0.4134 -0.7887 0.4710 0.4498 0.4536 0.4644 -0.9146 0.4551 -0.9193 0.4535 0.4460 0.4492 -0.9100 0.4535 -0.9195 0.4520 -0.8874 0.4639 -0.9114 0.4664 0.4582 -0.9413 0.4441 0.4472 -0.9446 0.4531 0.4476 3.6999 0.9791 0.9668 0.9821 1.8627 0.7981 0.7932 0.8209 0.7925 1.6234 0.8194 1.6261 0.7996 0.7996 0.8286 1.6306 0.7851 1.6182 0.8261 1.6564 0.7724 1.6310 0.8046 0.7753 1.5985 0.8290 0.8239 1.6006 0.8173 0.8284 3.6999 0.9791 0.9668 0.9821 1.8627 0.7981 0.7932 0.8209 0.7925 1.6234 0.8194 1.6261 0.7996 0.7996 0.8286 1.6306 0.7851 1.6182 0.8261 1.6564 0.7724 1.6310 0.8046 0.7753 1.5985 0.8290 0.8239 1.6006 0.8173 0.8284 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9151 0.8135 0.9532 0.9413 0.6297 0.1230 0.1071 0.1559 0.7665 0.6749 0.1467 0.7283 0.6700 0.7634 0.1502 0.7436 0.6666 0.1378 0.1598 0.7703 0.6588 0.1533 0.1668 0.7667 0.1312 0.6745 0.7755 0.6904 0.6934 0.6938 0.6752 0 1 0 2 0 3 0 4 4 5 4 22 4 28 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 25 14 27 15 16 17 18 17 29 18 24 19 20 19 26 21 22 21 23 24 25 24 26 27 28 27 29 -0.013141307 -1010.055232746366 10.43052 -9.62268 0.80784 15.54329 -15.47114 0.07214 3.06234 -2.25438 0.80795 1.14481 2.90988 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0825,-1.2984,-.1023;-.1569,-1.9497,.7324;-.5198,-1.2035,-1.4122;-2.2342,-2.099,-.1957;-1.3627,.0042,.44;-1.6727,.6584,-.2213;2.1089,-1.2002,1.3835;-2.0134,2.7799,1.8041;1.1801,-2.3114,-1.8042;-2.005,2.1529,-1.1604;-1.9563,2.7242,-.3645;1.293,1.3537,-1.7234;.6814,.6249,-1.8788;-1.1335,2.2344,-1.5622;1.1989,1.5258,-.7613;-1.7945,3.5387,1.2236;-.837,3.6112,1.2933;2.7804,-.5102,1.3888;3.0985,-.4829,.4577;2.0323,-2.7605,-1.7439;2.0456,-3.0952,-.8409;-2.3184,1.2443,2.704;-2.0287,.6842,1.9569;-1.5682,1.2351,3.3065;3.4673,-.3953,-1.2554;2.787,.2637,-1.4929;3.0534,-1.2472,-1.4936;.9864,1.5593,1.0193;.1564,1.0565,.9581;1.6561,.8777,1.2376; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1054.9136992779 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.076e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.055 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0825,-1.2984,-.1023;-.1569,-1.9497,.7324;-.5198,-1.2035,-1.4122;-2.2342,-2.099,-.1957;-1.3627,.0042,.44;-1.6727,.6584,-.2213;2.1089,-1.2002,1.3835;-2.0134,2.7799,1.8041;1.1801,-2.3114,-1.8042;-2.005,2.1529,-1.1604;-1.9563,2.7242,-.3645;1.293,1.3537,-1.7234;.6814,.6249,-1.8788;-1.1335,2.2344,-1.5622;1.1989,1.5258,-.7613;-1.7945,3.5387,1.2236;-.837,3.6112,1.2933;2.7804,-.5102,1.3888;3.0985,-.4829,.4577;2.0323,-2.7605,-1.7439;2.0456,-3.0952,-.8409;-2.3184,1.2443,2.704;-2.0287,.6842,1.9569;-1.5682,1.2351,3.3065;3.4673,-.3953,-1.2554;2.787,.2637,-1.4929;3.0534,-1.2472,-1.4936;.9864,1.5593,1.0193;.1564,1.0565,.9581;1.6561,.8777,1.2376; 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 2163 GEPOL Volume 1390.6687 GEPOL Surface-area 1032.4437 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14502789 1054.91369928 -2065.05872716 -3518.14668595 1453.08795878 -0.13068869 -2014.08207534 1003.93704746 2.00618364 61.000029021502 61.000029021502 122.000058043003 -64.217164196950 -5.521042769036 -69.738206965985 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4469 -681.1906 -681.0615 -530.3449 -530.0720 -530.0547 -530.0327 -530.0196 -529.9601 -529.8089 -529.7819 -529.6169 -191.5530 -35.1554 -33.9234 -33.7696 -30.3825 -30.3333 -30.1957 -29.9883 -29.9048 -29.7837 -29.6964 -29.4021 -29.1917 -16.9471 -16.0065 -15.9254 -15.7939 -15.7475 -15.7164 -15.6674 -15.6037 -15.5130 -15.4770 -14.7686 -14.6272 -13.2022 -12.8854 -12.6412 -12.4959 -12.3813 -12.3465 -12.3178 -12.2914 -12.1870 -12.1122 -12.0321 -11.6081 -11.5776 -11.1357 -10.6033 -10.1332 -10.0139 -9.9591 -9.9146 -9.8664 -9.8347 -9.7754 -9.6608 -9.5169 2.6234 3.5005 4.2067 4.9691 5.1722 5.6080 6.0755 6.6358 6.9808 7.4262 7.5442 7.8337 8.1914 8.5163 8.8461 8.9811 9.2420 9.3802 9.4972 9.7973 11.0664 13.4062 13.5804 13.9236 15.4259 22.2062 22.5549 22.9811 23.4334 23.6759 24.0437 24.2657 24.7902 24.9726 25.2646 25.4261 25.6535 26.0331 26.1861 26.4891 26.6452 26.9127 27.1298 27.5570 27.6729 28.1419 28.7365 28.8042 28.9166 29.2534 29.4535 30.0900 30.1863 30.3759 30.6504 31.1969 31.3512 31.5566 31.8397 32.1687 32.2928 32.5716 32.9061 32.9837 33.3172 33.3807 33.7136 33.7812 34.3788 34.8525 35.0818 35.4127 36.0743 36.3443 36.6153 37.2714 37.5500 37.8036 38.1551 39.0915 40.5137 40.6572 40.9438 41.6728 42.3555 43.0174 45.2758 46.2265 46.4553 47.1750 47.5476 47.9893 48.2047 48.2740 48.3216 48.4027 48.4336 48.6002 48.6560 48.6798 48.7782 48.8944 48.9194 48.9919 49.1158 49.1493 49.1985 49.3031 49.3788 49.4340 49.5421 49.6883 49.7417 49.9464 50.0950 50.1413 50.4419 50.7808 52.0259 52.3398 52.8664 53.4930 53.8015 54.2068 54.6503 55.0908 56.1221 57.1513 57.2533 63.9802 65.8181 66.3150 66.6465 67.3831 67.8932 68.2040 68.4660 69.2789 69.7301 70.0365 70.4815 72.0394 72.9952 73.4108 73.8565 74.0125 74.5002 74.5981 74.9226 75.1269 76.1483 85.0240 87.5841 89.2391 89.2748 271.3722 687.4078 688.4030 691.0774 692.9781 693.2916 694.4008 695.0580 696.5728 696.9864 890.0557 891.0566 898.8175 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.675741 -0.417883 -0.434919 -0.412786 -0.789631 0.470805 0.449532 0.453336 0.464886 -0.914965 0.455399 -0.917989 0.452826 0.446112 0.449213 -0.910535 0.453672 -0.919922 0.451534 -0.889012 0.464024 -0.911828 0.467230 0.458041 -0.940598 0.443603 0.447661 -0.944505 0.453448 0.447509 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3243 9.4179 9.4349 9.4128 8.7896 0.5292 0.5505 0.5467 0.5351 8.9150 0.5446 8.9180 0.5472 0.5539 0.5508 8.9105 0.5463 8.9199 0.5485 8.8890 0.5360 8.9118 0.5328 0.5420 8.9406 0.5564 0.5523 8.9445 0.5466 0.5525 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6757 -0.4179 -0.4349 -0.4128 -0.7896 0.4708 0.4495 0.4533 0.4649 -0.9150 0.4554 -0.9180 0.4528 0.4461 0.4492 -0.9105 0.4537 -0.9199 0.4515 -0.8890 0.4640 -0.9118 0.4672 0.4580 -0.9406 0.4436 0.4477 -0.9445 0.4534 0.4475 3.6981 0.9765 0.9697 0.9832 1.8616 0.7984 0.7940 0.8215 0.7936 1.6229 0.8191 1.6259 0.7986 0.7994 0.8285 1.6294 0.7843 1.6171 0.8267 1.6549 0.7718 1.6313 0.8040 0.7754 1.5993 0.8289 0.8236 1.5999 0.8171 0.8285 3.6981 0.9765 0.9697 0.9832 1.8616 0.7984 0.7940 0.8215 0.7936 1.6229 0.8191 1.6259 0.7986 0.7994 0.8285 1.6294 0.7843 1.6171 0.8267 1.6549 0.7718 1.6313 0.8040 0.7754 1.5993 0.8289 0.8236 1.5999 0.8171 0.8285 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9117 0.8168 0.9544 0.9386 0.6305 0.1247 0.1065 0.1553 0.7656 0.6730 0.1490 0.7246 0.6701 0.7638 0.1497 0.7476 0.6675 0.1350 0.1589 0.7713 0.6598 0.1522 0.1664 0.7672 0.1323 0.6724 0.7753 0.6933 0.6919 0.6945 0.6763 0 1 0 2 0 3 0 4 4 5 4 22 4 28 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 25 14 27 15 16 17 18 17 29 18 24 19 20 19 26 21 22 21 23 24 25 24 26 27 28 27 29 -0.013116162 -1010.055375397546 10.49926 -9.65805 0.84121 15.52763 -15.43500 0.09264 2.83815 -2.06708 0.77108 1.14489 2.91008 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0923,-1.2892,-.0572;-.161,-1.9063,.8037;-.5191,-1.2117,-1.3596;-2.2298,-2.1098,-.1435;-1.3993,.0212,.4577;-1.6934,.6604,-.225;2.0968,-1.2449,1.3263;-2.0466,2.7562,1.7945;1.142,-2.2545,-1.7161;-1.9999,2.151,-1.1883;-1.961,2.7165,-.388;1.3413,1.3909,-1.7194;.7325,.6673,-1.9074;-1.1212,2.2296,-1.5749;1.2316,1.5341,-.7541;-1.839,3.5176,1.2117;-.8877,3.6387,1.3197;2.7792,-.5655,1.3573;3.112,-.5208,.4325;1.9968,-2.7191,-1.7603;2.0921,-3.109,-.8766;-2.3361,1.2431,2.7128;-2.0629,.6818,1.9588;-1.5578,1.262,3.2814;3.5104,-.4125,-1.281;2.8498,.2692,-1.5067;3.0655,-1.2495,-1.5246;.9948,1.5359,1.0272;.1528,1.0545,.9604;1.6518,.8387,1.2311; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1053.8434745935 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.078e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.037 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0923,-1.2892,-.0572;-.161,-1.9063,.8037;-.5191,-1.2117,-1.3596;-2.2298,-2.1098,-.1435;-1.3993,.0212,.4577;-1.6934,.6604,-.225;2.0968,-1.2449,1.3263;-2.0466,2.7562,1.7945;1.142,-2.2545,-1.7161;-1.9999,2.151,-1.1883;-1.961,2.7165,-.388;1.3413,1.3909,-1.7194;.7325,.6673,-1.9074;-1.1212,2.2296,-1.5749;1.2316,1.5341,-.7541;-1.839,3.5176,1.2117;-.8877,3.6387,1.3197;2.7792,-.5655,1.3573;3.112,-.5208,.4325;1.9968,-2.7191,-1.7603;2.0921,-3.109,-.8766;-2.3361,1.2431,2.7128;-2.0629,.6818,1.9588;-1.5578,1.262,3.2814;3.5104,-.4125,-1.281;2.8498,.2692,-1.5067;3.0655,-1.2495,-1.5246;.9948,1.5359,1.0272;.1528,1.0545,.9604;1.6518,.8387,1.2311; 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 2157 GEPOL Volume 1391.2506 GEPOL Surface-area 1034.6492 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14479840 1053.84347459 -2063.98827300 -3516.00827209 1452.01999909 -0.13164957 -2014.03946870 1003.89467030 2.00622588 61.000064701974 61.000064701974 122.000129403947 -64.211488576899 -5.520407769508 -69.731896346407 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4944 -681.2011 -681.0837 -530.3690 -530.0676 -530.0477 -530.0434 -530.0130 -529.9535 -529.8138 -529.7976 -529.6333 -191.5833 -35.1848 -33.9593 -33.7854 -30.3360 -30.2965 -30.1484 -29.9763 -29.8944 -29.7629 -29.6866 -29.4054 -29.1943 -16.9589 -15.9705 -15.9129 -15.7809 -15.7325 -15.6984 -15.6477 -15.6113 -15.5144 -15.4924 -14.7910 -14.6346 -13.2204 -12.8927 -12.6331 -12.4932 -12.3651 -12.3470 -12.3277 -12.2795 -12.1860 -12.0939 -12.0185 -11.6353 -11.5926 -11.1591 -10.6014 -10.1057 -10.0045 -9.9501 -9.9151 -9.8687 -9.8318 -9.7772 -9.6662 -9.5320 2.5940 3.4816 4.1636 5.0280 5.1459 5.5865 6.0587 6.5849 6.9185 7.4128 7.5192 7.8285 8.2047 8.5310 8.8203 8.9173 9.2512 9.3352 9.5041 9.8218 11.1371 13.3492 13.5543 13.9250 15.4043 22.2262 22.5654 22.9567 23.4359 23.6726 24.0465 24.2758 24.8226 24.9993 25.2768 25.4212 25.6051 26.0027 26.1515 26.4663 26.5959 26.8522 27.0767 27.5279 27.6420 28.1879 28.6970 28.7664 28.9053 29.1795 29.4605 30.0413 30.1856 30.2567 30.6127 31.1831 31.3763 31.6157 31.8136 32.1620 32.3097 32.5021 32.9402 32.9992 33.3007 33.3984 33.6951 33.7125 34.3388 34.8172 35.0757 35.2166 35.9575 36.1952 36.6088 37.1580 37.4290 37.7556 38.1096 39.1127 40.6312 40.6827 40.9770 41.7413 42.0602 42.9042 45.3219 46.1882 46.4216 47.2278 47.5861 48.0522 48.2226 48.2878 48.3238 48.4051 48.4348 48.6286 48.6632 48.6980 48.7914 48.9087 48.9213 48.9546 49.1356 49.1542 49.2189 49.2695 49.3551 49.4314 49.5761 49.6980 49.7446 49.9363 50.1319 50.2143 50.4791 50.7721 51.9741 52.3037 52.9216 53.4527 53.8459 54.2460 54.6860 55.1179 56.0925 57.1565 57.2196 63.8438 65.7178 66.5109 66.7780 67.4314 67.8877 68.1723 68.4125 69.3296 69.6313 69.9131 70.3781 71.9426 72.9502 73.3838 73.8062 73.9935 74.4138 74.6209 74.7667 75.0484 76.2173 84.9231 87.6056 89.1777 89.2710 271.2943 687.4156 688.4170 691.2297 693.0201 693.1417 694.4524 695.0539 696.4736 696.9446 890.0702 891.0164 898.8418 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.679323 -0.421340 -0.431284 -0.411391 -0.791102 0.470659 0.448954 0.453087 0.466051 -0.915225 0.455764 -0.916589 0.452095 0.446117 0.449321 -0.911528 0.454152 -0.920580 0.450295 -0.893099 0.464037 -0.912985 0.468923 0.457487 -0.939527 0.442802 0.448172 -0.943760 0.454141 0.447029 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3207 9.4213 9.4313 9.4114 8.7911 0.5293 0.5510 0.5469 0.5339 8.9152 0.5442 8.9166 0.5479 0.5539 0.5507 8.9115 0.5458 8.9206 0.5497 8.8931 0.5360 8.9130 0.5311 0.5425 8.9395 0.5572 0.5518 8.9438 0.5459 0.5530 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6793 -0.4213 -0.4313 -0.4114 -0.7911 0.4707 0.4490 0.4531 0.4661 -0.9152 0.4558 -0.9166 0.4521 0.4461 0.4493 -0.9115 0.4542 -0.9206 0.4503 -0.8931 0.4640 -0.9130 0.4689 0.4575 -0.9395 0.4428 0.4482 -0.9438 0.4541 0.4470 3.6932 0.9723 0.9753 0.9855 1.8598 0.7988 0.7963 0.8222 0.7953 1.6223 0.8186 1.6246 0.7961 0.7991 0.8282 1.6273 0.7827 1.6155 0.8280 1.6506 0.7711 1.6313 0.8026 0.7760 1.6004 0.8287 0.8233 1.5995 0.8165 0.8288 3.6932 0.9723 0.9753 0.9855 1.8598 0.7988 0.7963 0.8222 0.7953 1.6223 0.8186 1.6246 0.7961 0.7991 0.8282 1.6273 0.7827 1.6155 0.8280 1.6506 0.7711 1.6313 0.8026 0.7760 1.6004 0.8287 0.8233 1.5995 0.8165 0.8288 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9040 0.8208 0.9569 0.9338 0.6319 0.1279 0.1052 0.1544 0.7632 0.6700 0.1525 0.7152 0.6704 0.7645 0.1487 0.7542 0.6684 0.1296 0.1580 0.7728 0.6622 0.1502 0.1652 0.7681 0.1344 0.6683 0.7753 0.6986 0.6895 0.6954 0.6785 0 1 0 2 0 3 0 4 4 5 4 22 4 28 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 25 14 27 15 16 17 18 17 29 18 24 19 20 19 26 21 22 21 23 24 25 24 26 27 28 27 29 -0.013079568 -1010.055254861477 10.57181 -9.69230 0.87951 15.48085 -15.35033 0.13052 2.36531 -1.66135 0.70396 1.13408 2.88260 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0865,-1.2917,-.0706;-.1538,-1.9183,.778;-.5227,-1.2083,-1.3785;-2.2279,-2.1072,-.1543;-1.3843,.0156,.4521;-1.687,.6598,-.2219;2.0984,-1.2332,1.3414;-2.0442,2.7692,1.7963;1.1634,-2.2801,-1.762;-1.9993,2.1522,-1.1779;-1.9584,2.721,-.3794;1.3256,1.3787,-1.7196;.717,.6531,-1.8975;-1.1227,2.2318,-1.5691;1.2207,1.5303,-.7553;-1.8269,3.5295,1.2162;-.874,3.6232,1.3058;2.7771,-.5504,1.3662;3.1067,-.5104,.4399;2.0135,-2.7351,-1.7471;2.0601,-3.0961,-.8571;-2.3281,1.2448,2.7093;-2.0463,.6833,1.9589;-1.5644,1.2495,3.2941;3.4961,-.4052,-1.2738;2.8288,.2687,-1.5029;3.0616,-1.2466,-1.5155;.9923,1.543,1.0247;.1541,1.0547,.9595;1.6529,.8499,1.233; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1054.4677213716 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.075e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.056 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0865,-1.2917,-.0706;-.1538,-1.9183,.778;-.5227,-1.2083,-1.3785;-2.2279,-2.1072,-.1543;-1.3843,.0156,.4521;-1.687,.6598,-.2219;2.0984,-1.2332,1.3414;-2.0442,2.7692,1.7963;1.1634,-2.2801,-1.762;-1.9993,2.1522,-1.1779;-1.9584,2.721,-.3794;1.3256,1.3787,-1.7196;.717,.6531,-1.8975;-1.1227,2.2318,-1.5691;1.2207,1.5303,-.7553;-1.8269,3.5295,1.2162;-.874,3.6232,1.3058;2.7771,-.5504,1.3662;3.1067,-.5104,.4399;2.0135,-2.7351,-1.7471;2.0601,-3.0961,-.8571;-2.3281,1.2448,2.7093;-2.0463,.6833,1.9589;-1.5644,1.2495,3.2941;3.4961,-.4052,-1.2738;2.8288,.2687,-1.5029;3.0616,-1.2466,-1.5155;.9923,1.543,1.0247;.1541,1.0547,.9595;1.6529,.8499,1.233; 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 2151 GEPOL Volume 1390.8476 GEPOL Surface-area 1033.8138 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14493923 1054.46772137 -2064.61266060 -3517.23285061 1452.62019001 -0.13102118 -2014.08799617 1003.94305694 2.00617752 61.000067438340 61.000067438340 122.000134876680 -64.218119869304 -5.520963804272 -69.739083673576 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4571 -681.2030 -681.0687 -530.3298 -530.0611 -530.0458 -530.0387 -530.0154 -529.9550 -529.8089 -529.7915 -529.6248 -191.5621 -35.1675 -33.9374 -33.7785 -30.3879 -30.3310 -30.1912 -29.9810 -29.9018 -29.7810 -29.6971 -29.4094 -29.1957 -16.9551 -16.0324 -15.9234 -15.7926 -15.7422 -15.7076 -15.6611 -15.6119 -15.5207 -15.4906 -14.7777 -14.6359 -13.2072 -12.8951 -12.6333 -12.4916 -12.3769 -12.3441 -12.3257 -12.2891 -12.1879 -12.1067 -12.0283 -11.6208 -11.5850 -11.1453 -10.5972 -10.1315 -10.0085 -9.9520 -9.9157 -9.8679 -9.8345 -9.7774 -9.6645 -9.5246 2.6123 3.5036 4.1856 5.0220 5.1789 5.5992 6.0822 6.6120 6.9815 7.4360 7.5345 7.8447 8.2042 8.5285 8.8474 8.9439 9.2396 9.3641 9.4948 9.8110 11.1140 13.3876 13.5757 13.9286 15.4198 22.2219 22.5661 22.9809 23.4370 23.6820 24.0566 24.2792 24.8111 24.9924 25.2754 25.4288 25.6278 26.0528 26.1724 26.4696 26.6275 26.8986 27.1081 27.5592 27.6605 28.1829 28.7114 28.7932 28.9026 29.1920 29.4532 30.0790 30.1886 30.2830 30.6291 31.1906 31.3735 31.5802 31.8219 32.1559 32.3075 32.5439 32.9349 33.0093 33.3008 33.3919 33.7178 33.7381 34.3601 34.8462 35.0806 35.3210 36.0292 36.2582 36.6176 37.2165 37.4891 37.7838 38.1401 39.1513 40.6063 40.6889 40.9656 41.7699 42.1654 42.9211 45.3254 46.2130 46.4354 47.1974 47.5695 48.0002 48.2125 48.2781 48.3160 48.4015 48.4316 48.5936 48.6543 48.6862 48.7834 48.9044 48.9196 48.9708 49.1321 49.1468 49.2077 49.2935 49.3720 49.4346 49.5558 49.6927 49.7428 49.9517 50.1236 50.1823 50.4775 50.7801 52.0081 52.3170 52.8916 53.4777 53.8378 54.2232 54.6759 55.0920 56.1093 57.1764 57.2322 63.9308 65.7809 66.5104 66.7136 67.4188 67.9095 68.2102 68.4377 69.3389 69.6892 69.9880 70.4319 72.0018 73.1685 73.4158 73.8401 74.0026 74.4680 74.6129 74.8479 75.0784 76.2260 84.9842 87.6042 89.2300 89.2624 271.3516 687.4244 688.4238 691.1737 693.0065 693.2015 694.4154 695.0590 696.5157 696.9543 890.0730 891.0464 898.8459 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676760 -0.419335 -0.433120 -0.412012 -0.790052 0.470799 0.449196 0.453302 0.465340 -0.915096 0.455496 -0.917023 0.452293 0.446075 0.449312 -0.911128 0.454015 -0.920429 0.450639 -0.890669 0.464091 -0.912761 0.468269 0.457592 -0.940024 0.443123 0.448241 -0.944111 0.454053 0.447164 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3232 9.4193 9.4331 9.4120 8.7901 0.5292 0.5508 0.5467 0.5347 8.9151 0.5445 8.9170 0.5477 0.5539 0.5507 8.9111 0.5460 8.9204 0.5494 8.8907 0.5359 8.9128 0.5317 0.5424 8.9400 0.5569 0.5518 8.9441 0.5459 0.5528 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6768 -0.4193 -0.4331 -0.4120 -0.7901 0.4708 0.4492 0.4533 0.4653 -0.9151 0.4555 -0.9170 0.4523 0.4461 0.4493 -0.9111 0.4540 -0.9204 0.4506 -0.8907 0.4641 -0.9128 0.4683 0.4576 -0.9400 0.4431 0.4482 -0.9441 0.4541 0.4472 3.6967 0.9750 0.9720 0.9844 1.8610 0.7986 0.7957 0.8219 0.7946 1.6224 0.8189 1.6252 0.7969 0.7993 0.8284 1.6283 0.7832 1.6160 0.8276 1.6534 0.7714 1.6310 0.8031 0.7759 1.5999 0.8288 0.8231 1.5996 0.8166 0.8287 3.6967 0.9750 0.9720 0.9844 1.8610 0.7986 0.7957 0.8219 0.7946 1.6224 0.8189 1.6252 0.7969 0.7993 0.8284 1.6283 0.7832 1.6160 0.8276 1.6534 0.7714 1.6310 0.8031 0.7759 1.5999 0.8288 0.8231 1.5996 0.8166 0.8287 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9071 0.8207 0.9557 0.9357 0.6314 0.1270 0.1059 0.1546 0.7636 0.6716 0.1507 0.7208 0.6704 0.7641 0.1491 0.7521 0.6678 0.1315 0.1586 0.7721 0.6617 0.1509 0.1655 0.7677 0.1331 0.6696 0.7755 0.6967 0.6906 0.6948 0.6778 0 1 0 2 0 3 0 4 4 5 4 22 4 28 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 25 14 27 15 16 17 18 17 29 18 24 19 20 19 26 21 22 21 23 24 25 24 26 27 28 27 29 -0.013097099 -1010.055458112359 10.51169 -9.66494 0.84675 15.48518 -15.37800 0.10719 2.49729 -1.78973 0.70757 1.10866 2.81799 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0833,-1.2896,-.0626;-.1464,-1.9094,.7859;-.523,-1.2089,-1.3723;-2.2213,-2.1105,-.14;-1.3853,.0183,.4551;-1.6879,.6607,-.2207;2.0925,-1.2428,1.3287;-2.0552,2.7701,1.7945;1.1556,-2.2706,-1.7491;-1.9958,2.1517,-1.1819;-1.9596,2.721,-.3832;1.3333,1.384,-1.7174;.7262,.6588,-1.901;-1.117,2.2313,-1.5684;1.2262,1.5299,-.7524;-1.838,3.5289,1.2124;-.8857,3.6254,1.3049;2.7736,-.5627,1.3602;3.1068,-.5186,.4355;2.0054,-2.728,-1.7496;2.0634,-3.0979,-.8633;-2.3313,1.2446,2.7103;-2.0469,.6851,1.9592;-1.5668,1.2528,3.294;3.5025,-.4067,-1.2791;2.8375,.27,-1.5055;3.0635,-1.2459,-1.5197;.9936,1.5387,1.0262;.1536,1.0539,.9602;1.6517,.8424,1.2319; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1054.6735340959 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.071e-02 Time for diagonalization 0.025 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 0.042 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0833,-1.2896,-.0626;-.1464,-1.9094,.7859;-.523,-1.2089,-1.3723;-2.2213,-2.1105,-.14;-1.3853,.0183,.4551;-1.6879,.6607,-.2207;2.0925,-1.2428,1.3287;-2.0552,2.7701,1.7945;1.1556,-2.2706,-1.7491;-1.9958,2.1517,-1.1819;-1.9596,2.721,-.3832;1.3333,1.384,-1.7174;.7262,.6588,-1.901;-1.117,2.2313,-1.5684;1.2262,1.5299,-.7524;-1.838,3.5289,1.2124;-.8857,3.6254,1.3049;2.7736,-.5627,1.3602;3.1068,-.5186,.4355;2.0054,-2.728,-1.7496;2.0634,-3.0979,-.8633;-2.3313,1.2446,2.7103;-2.0469,.6851,1.9592;-1.5668,1.2528,3.294;3.5025,-.4067,-1.2791;2.8375,.27,-1.5055;3.0635,-1.2459,-1.5197;.9936,1.5387,1.0262;.1536,1.0539,.9602;1.6517,.8424,1.2319; 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 2155 GEPOL Volume 1390.6109 GEPOL Surface-area 1033.4203 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14506626 1054.67353410 -2064.81860036 -3517.63574158 1452.81714122 -0.13110146 -2014.08755937 1003.94249310 2.00617822 61.000080217237 61.000080217237 122.000160434474 -64.218019436577 -5.520994627286 -69.739014063863 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4611 -681.2096 -681.0712 -530.3322 -530.0585 -530.0481 -530.0391 -530.0147 -529.9540 -529.8093 -529.7914 -529.6283 -191.5659 -35.1740 -33.9445 -33.7826 -30.3796 -30.3297 -30.1881 -29.9782 -29.9018 -29.7828 -29.6970 -29.4121 -29.1997 -16.9631 -16.0302 -15.9219 -15.7916 -15.7402 -15.7057 -15.6604 -15.6136 -15.5211 -15.4963 -14.7821 -14.6412 -13.2101 -12.8991 -12.6329 -12.4903 -12.3769 -12.3448 -12.3300 -12.2887 -12.1905 -12.1053 -12.0266 -11.6266 -11.5880 -11.1493 -10.5982 -10.1280 -10.0093 -9.9510 -9.9157 -9.8683 -9.8347 -9.7783 -9.6661 -9.5278 2.6118 3.5040 4.1845 5.0358 5.1789 5.6005 6.0825 6.6093 6.9786 7.4392 7.5356 7.8477 8.2047 8.5287 8.8520 8.9388 9.2355 9.3666 9.4937 9.8180 11.1139 13.3948 13.5736 13.9331 15.4246 22.2227 22.5684 22.9801 23.4366 23.6848 24.0623 24.2837 24.8168 24.9944 25.2798 25.4296 25.6308 26.0503 26.1667 26.4616 26.6255 26.8936 27.1080 27.5587 27.6605 28.1949 28.7007 28.7873 28.9029 29.1727 29.4563 30.0756 30.1938 30.2718 30.6280 31.1871 31.3769 31.5900 31.8218 32.1454 32.3161 32.5326 32.9409 33.0204 33.2963 33.3981 33.7269 33.7356 34.3582 34.8476 35.0815 35.3038 36.0276 36.2467 36.6244 37.2137 37.4776 37.7830 38.1493 39.1690 40.6220 40.6952 40.9739 41.7786 42.1590 42.9146 45.3313 46.2055 46.4324 47.2127 47.5720 48.0083 48.2113 48.2790 48.3124 48.4024 48.4327 48.5976 48.6557 48.6894 48.7838 48.9083 48.9182 48.9705 49.1337 49.1491 49.2111 49.2940 49.3739 49.4374 49.5619 49.6911 49.7467 49.9566 50.1262 50.1996 50.4835 50.7885 52.0069 52.3184 52.8997 53.4725 53.8623 54.2279 54.6887 55.1012 56.1051 57.1743 57.2335 63.9385 65.7572 66.5411 66.7633 67.4134 67.9205 68.2198 68.4334 69.3375 69.6795 69.9748 70.4332 72.0069 73.1964 73.4155 73.8387 73.9918 74.4588 74.6206 74.8352 75.0625 76.2580 84.9965 87.6080 89.2326 89.2615 271.3559 687.4340 688.4339 691.2087 693.0181 693.1925 694.4017 695.0622 696.5123 696.9514 890.0701 891.0487 898.8525 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676830 -0.419050 -0.433027 -0.411838 -0.789645 0.470871 0.449122 0.453285 0.465601 -0.915236 0.455566 -0.916891 0.452238 0.445998 0.449366 -0.910936 0.454178 -0.920594 0.450308 -0.891595 0.464022 -0.913092 0.468420 0.457460 -0.939884 0.443018 0.448247 -0.944159 0.454353 0.447063 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3232 9.4191 9.4330 9.4118 8.7896 0.5291 0.5509 0.5467 0.5344 8.9152 0.5444 8.9169 0.5478 0.5540 0.5506 8.9109 0.5458 8.9206 0.5497 8.8916 0.5360 8.9131 0.5316 0.5425 8.9399 0.5570 0.5518 8.9442 0.5456 0.5529 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6768 -0.4191 -0.4330 -0.4118 -0.7896 0.4709 0.4491 0.4533 0.4656 -0.9152 0.4556 -0.9169 0.4522 0.4460 0.4494 -0.9109 0.4542 -0.9206 0.4503 -0.8916 0.4640 -0.9131 0.4684 0.4575 -0.9399 0.4430 0.4482 -0.9442 0.4544 0.4471 3.6964 0.9756 0.9723 0.9846 1.8615 0.7986 0.7964 0.8219 0.7949 1.6222 0.8188 1.6251 0.7965 0.7994 0.8284 1.6286 0.7829 1.6158 0.8280 1.6523 0.7714 1.6305 0.8030 0.7760 1.6000 0.8288 0.8231 1.5996 0.8164 0.8288 3.6964 0.9756 0.9723 0.9846 1.8615 0.7986 0.7964 0.8219 0.7949 1.6222 0.8188 1.6251 0.7965 0.7994 0.8284 1.6286 0.7829 1.6158 0.8280 1.6523 0.7714 1.6305 0.8030 0.7760 1.6000 0.8288 0.8231 1.5996 0.8164 0.8288 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9063 0.8203 0.9560 0.9357 0.6315 0.1273 0.1060 0.1545 0.7627 0.6718 0.1506 0.7192 0.6702 0.7641 0.1492 0.7530 0.6676 0.1310 0.1588 0.7722 0.6624 0.1506 0.1651 0.7679 0.1331 0.6691 0.7756 0.6973 0.6906 0.6944 0.6781 0 1 0 2 0 3 0 4 4 5 4 22 4 28 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 25 14 27 15 16 17 18 17 29 18 24 19 20 19 26 21 22 21 23 24 25 24 26 27 28 27 29 -0.013102692 -1010.055475958340 10.47942 -9.63891 0.84051 15.47344 -15.35784 0.11559 2.42249 -1.71791 0.70457 1.10284 2.80318 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0663,-1.2851,-.0493;-.1177,-1.8937,.7919;-.5179,-1.2055,-1.3655;-2.1963,-2.1185,-.1121;-1.3763,.0215,.4615;-1.6805,.6629,-.2148;2.0743,-1.261,1.3035;-2.0816,2.7789,1.7894;1.1351,-2.2527,-1.7251;-1.9856,2.1494,-1.1861;-1.9618,2.7218,-.3885;1.3455,1.3892,-1.7103;.7412,.6645,-1.9028;-1.1023,2.2306,-1.5622;1.234,1.5271,-.7446;-1.8646,3.5336,1.2023;-.9116,3.6297,1.2941;2.7623,-.5886,1.3494;3.1018,-.5357,.4281;1.9835,-2.7172,-1.7566;2.0644,-3.1024,-.8763;-2.3393,1.2451,2.7116;-2.0428,.6906,1.9608;-1.5788,1.2597,3.3009;3.5104,-.4093,-1.2893;2.8496,.2735,-1.509;3.0634,-1.2434,-1.5307;.9966,1.5311,1.0292;.1537,1.0509,.9615;1.6497,.8289,1.2316; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.7926189824 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.060e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.039 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0663,-1.2851,-.0493;-.1177,-1.8937,.7919;-.5179,-1.2055,-1.3655;-2.1963,-2.1185,-.1121;-1.3763,.0215,.4615;-1.6805,.6629,-.2148;2.0743,-1.261,1.3035;-2.0816,2.7789,1.7894;1.1351,-2.2527,-1.7251;-1.9856,2.1494,-1.1861;-1.9618,2.7218,-.3885;1.3455,1.3892,-1.7103;.7412,.6645,-1.9028;-1.1023,2.2306,-1.5622;1.234,1.5271,-.7446;-1.8646,3.5336,1.2023;-.9116,3.6297,1.2941;2.7623,-.5886,1.3494;3.1018,-.5357,.4281;1.9835,-2.7172,-1.7566;2.0644,-3.1024,-.8763;-2.3393,1.2451,2.7116;-2.0428,.6906,1.9608;-1.5788,1.2597,3.3009;3.5104,-.4093,-1.2893;2.8496,.2735,-1.509;3.0634,-1.2434,-1.5307;.9966,1.5311,1.0292;.1537,1.0509,.9615;1.6497,.8289,1.2316; 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 2161 GEPOL Volume 1389.3303 GEPOL Surface-area 1030.9064 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14562304 1055.79261898 -2065.93824203 -3519.84829217 1453.91005014 -0.13108663 -2014.08256003 1003.93693699 2.00618434 61.000102958929 61.000102958929 122.000205917858 -64.217168321974 -5.521177318443 -69.738345640417 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4744 -681.2370 -681.0767 -530.3312 -530.0644 -530.0563 -530.0349 -530.0132 -529.9513 -529.8078 -529.7900 -529.6409 -191.5790 -35.1942 -33.9675 -33.7950 -30.3562 -30.3221 -30.1772 -29.9702 -29.9014 -29.7908 -29.6948 -29.4169 -29.2118 -16.9901 -16.0166 -15.9173 -15.7879 -15.7368 -15.7043 -15.6605 -15.6129 -15.5180 -15.5084 -14.7948 -14.6582 -13.2210 -12.9113 -12.6339 -12.4884 -12.3772 -12.3531 -12.3372 -12.2875 -12.1990 -12.1046 -12.0202 -11.6461 -11.5955 -11.1617 -10.6064 -10.1149 -10.0138 -9.9498 -9.9152 -9.8678 -9.8368 -9.7791 -9.6682 -9.5366 2.6187 3.5070 4.1930 5.0599 5.1781 5.6090 6.0826 6.6127 6.9782 7.4499 7.5433 7.8586 8.1987 8.5179 8.8656 8.9392 9.2229 9.3829 9.4925 9.8372 11.0913 13.4286 13.5603 13.9446 15.4395 22.2199 22.5715 22.9832 23.4376 23.6969 24.0724 24.2936 24.8257 24.9949 25.2902 25.4298 25.6473 26.0286 26.1539 26.4456 26.6248 26.8869 27.1198 27.5607 27.6671 28.2180 28.6732 28.7779 28.9083 29.1363 29.4642 30.0769 30.2125 30.2659 30.6383 31.1790 31.3836 31.6047 31.8256 32.1058 32.3376 32.5097 32.9541 33.0610 33.2868 33.4211 33.7259 33.7793 34.3634 34.8534 35.0862 35.2821 36.0421 36.2545 36.6470 37.2295 37.4643 37.7908 38.1810 39.2217 40.6332 40.7108 40.9994 41.7662 42.2719 42.9179 45.3276 46.1804 46.4251 47.2570 47.5693 48.0319 48.2031 48.2819 48.3028 48.4066 48.4387 48.6135 48.6638 48.6986 48.7824 48.9156 48.9185 48.9776 49.1372 49.1570 49.2216 49.3010 49.3836 49.4466 49.5742 49.6816 49.7604 49.9739 50.1261 50.2438 50.4873 50.8201 52.0129 52.3376 52.9161 53.4596 53.9364 54.2320 54.7258 55.1385 56.0957 57.1537 57.2350 63.9847 65.6868 66.5726 66.9251 67.3683 67.9530 68.2290 68.4324 69.2967 69.6720 69.9541 70.4661 72.0384 73.2486 73.4010 73.8355 73.9581 74.4600 74.6385 74.8084 75.0396 76.3079 85.0598 87.6102 89.2202 89.2775 271.3772 687.4706 688.4566 691.3054 693.0378 693.2058 694.3488 695.0697 696.5268 696.9609 890.0416 891.0590 898.8576 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676918 -0.417297 -0.433747 -0.411443 -0.788155 0.471219 0.449092 0.453285 0.466229 -0.915587 0.455732 -0.916924 0.452194 0.445796 0.449490 -0.909997 0.454664 -0.921230 0.449547 -0.893912 0.463528 -0.913641 0.468444 0.457218 -0.939737 0.443022 0.447876 -0.944511 0.455146 0.446780 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3231 9.4173 9.4337 9.4114 8.7882 0.5288 0.5509 0.5467 0.5338 8.9156 0.5443 8.9169 0.5478 0.5542 0.5505 8.9100 0.5453 8.9212 0.5505 8.8939 0.5365 8.9136 0.5316 0.5428 8.9397 0.5570 0.5521 8.9445 0.5449 0.5532 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6769 -0.4173 -0.4337 -0.4114 -0.7882 0.4712 0.4491 0.4533 0.4662 -0.9156 0.4557 -0.9169 0.4522 0.4458 0.4495 -0.9100 0.4547 -0.9212 0.4495 -0.8939 0.4635 -0.9136 0.4684 0.4572 -0.9397 0.4430 0.4479 -0.9445 0.4551 0.4468 3.6955 0.9787 0.9719 0.9850 1.8633 0.7985 0.7980 0.8218 0.7956 1.6218 0.8186 1.6250 0.7962 0.7997 0.8284 1.6301 0.7821 1.6150 0.8287 1.6493 0.7718 1.6294 0.8029 0.7762 1.5998 0.8288 0.8234 1.5994 0.8158 0.8289 3.6955 0.9787 0.9719 0.9850 1.8633 0.7985 0.7980 0.8218 0.7956 1.6218 0.8186 1.6250 0.7962 0.7997 0.8284 1.6301 0.7821 1.6150 0.8287 1.6493 0.7718 1.6294 0.8029 0.7762 1.5998 0.8288 0.8234 1.5994 0.8158 0.8289 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9049 0.8163 0.9568 0.9372 0.6308 0.1271 0.1072 0.1548 0.7600 0.6731 0.1493 0.7152 0.6695 0.7640 0.1498 0.7536 0.6666 0.1308 0.1598 0.7722 0.6641 0.1500 0.1641 0.7683 0.1325 0.6690 0.7760 0.6976 0.6915 0.6928 0.6789 0 1 0 2 0 3 0 4 4 5 4 22 4 28 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 25 14 27 15 16 17 18 17 29 18 24 19 20 19 26 21 22 21 23 24 25 24 26 27 28 27 29 -0.013136549 -1010.055474476870 10.31862 -9.51479 0.80383 15.45646 -15.30567 0.15079 2.31941 -1.59934 0.72007 1.08967 2.76973 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0594,-1.2849,-.0506;-.1101,-1.8952,.7878;-.5116,-1.2017,-1.3676;-2.1883,-2.1193,-.1151;-1.3705,.0201,.4627;-1.6746,.663,-.2125;2.07,-1.2597,1.3031;-2.0841,2.7825,1.7874;1.1345,-2.2561,-1.7322;-1.9837,2.1477,-1.1831;-1.9615,2.7215,-.3865;1.343,1.3864,-1.7087;.7391,.6608,-1.8991;-1.1008,2.2308,-1.5595;1.233,1.5255,-.7428;-1.8675,3.5373,1.2006;-.9137,3.6316,1.29;2.7601,-.5896,1.3497;3.0993,-.5365,.4285;1.9818,-2.7205,-1.757;2.0575,-3.1016,-.8757;-2.3407,1.2468,2.7115;-2.0421,.6911,1.9626;-1.5824,1.2616,3.3042;3.5068,-.4089,-1.29;2.8451,.2736,-1.5087;3.0602,-1.243,-1.5315;.997,1.532,1.0304;.1548,1.0501,.9625;1.6508,.8304,1.2327; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.2159823387 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.058e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0594,-1.2849,-.0506;-.1101,-1.8952,.7878;-.5116,-1.2017,-1.3676;-2.1883,-2.1193,-.1151;-1.3705,.0201,.4627;-1.6746,.663,-.2125;2.07,-1.2597,1.3031;-2.0841,2.7825,1.7874;1.1345,-2.2561,-1.7322;-1.9837,2.1477,-1.1831;-1.9615,2.7215,-.3865;1.343,1.3864,-1.7087;.7391,.6608,-1.8991;-1.1008,2.2308,-1.5595;1.233,1.5255,-.7428;-1.8675,3.5373,1.2006;-.9137,3.6316,1.29;2.7601,-.5896,1.3497;3.0993,-.5365,.4285;1.9818,-2.7205,-1.757;2.0575,-3.1016,-.8757;-2.3407,1.2468,2.7115;-2.0421,.6911,1.9626;-1.5824,1.2616,3.3042;3.5068,-.4089,-1.29;2.8451,.2736,-1.5087;3.0602,-1.243,-1.5315;.997,1.532,1.0304;.1548,1.0501,.9625;1.6508,.8304,1.2327; 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 2158 GEPOL Volume 1388.7435 GEPOL Surface-area 1029.8349 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14580277 1056.21598234 -2066.36178511 -3520.68838975 1454.32660463 -0.13092968 -2014.08690473 1003.94110195 2.00618034 61.000100816292 61.000100816292 122.000201632584 -64.217623584653 -5.521292669485 -69.738916254138 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4766 -681.2563 -681.0740 -530.3140 -530.0679 -530.0529 -530.0357 -530.0111 -529.9556 -529.8045 -529.7871 -529.6482 -191.5814 -35.1988 -33.9724 -33.7984 -30.3599 -30.3235 -30.1809 -29.9687 -29.9024 -29.7919 -29.6941 -29.4171 -29.2129 -16.9949 -16.0243 -15.9166 -15.7884 -15.7370 -15.7047 -15.6627 -15.6124 -15.5172 -15.5082 -14.7970 -14.6636 -13.2247 -12.9144 -12.6344 -12.4891 -12.3783 -12.3588 -12.3351 -12.2882 -12.2015 -12.1063 -12.0196 -11.6508 -11.5971 -11.1646 -10.6101 -10.1141 -10.0137 -9.9494 -9.9149 -9.8681 -9.8371 -9.7790 -9.6682 -9.5382 2.6250 3.5114 4.2003 5.0591 5.1791 5.6114 6.0865 6.6199 6.9890 7.4564 7.5456 7.8659 8.1959 8.5133 8.8694 8.9455 9.2246 9.3890 9.4920 9.8399 11.0839 13.4335 13.5545 13.9472 15.4376 22.2178 22.5708 22.9886 23.4392 23.7006 24.0712 24.2929 24.8238 24.9941 25.2895 25.4291 25.6513 26.0265 26.1577 26.4464 26.6302 26.8933 27.1311 27.5682 27.6721 28.2167 28.6735 28.7821 28.9087 29.1388 29.4642 30.0794 30.2274 30.2657 30.6475 31.1772 31.3873 31.6000 31.8262 32.0986 32.3375 32.5117 32.9585 33.0753 33.2862 33.4277 33.7264 33.7870 34.3678 34.8524 35.0901 35.2817 36.0536 36.2724 36.6502 37.2431 37.4741 37.7972 38.1880 39.2457 40.6281 40.7192 41.0122 41.7958 42.3301 42.9310 45.3192 46.1803 46.4226 47.2643 47.5650 48.0300 48.2010 48.2833 48.3023 48.4076 48.4403 48.6127 48.6634 48.7003 48.7824 48.9150 48.9187 48.9827 49.1360 49.1593 49.2238 49.3056 49.3872 49.4490 49.5729 49.6778 49.7638 49.9770 50.1215 50.2425 50.4866 50.8253 52.0216 52.3465 52.9152 53.4618 53.9485 54.2278 54.7296 55.1474 56.0951 57.1536 57.2241 63.9966 65.6830 66.5777 66.9440 67.3518 67.9633 68.2211 68.4329 69.2784 69.6885 69.9729 70.4751 72.0469 73.3012 73.3983 73.8407 73.9524 74.4651 74.6434 74.8167 75.0371 76.2862 85.0758 87.6070 89.2166 89.2870 271.3860 687.4839 688.4589 691.3212 693.0355 693.2221 694.3442 695.0755 696.5363 696.9712 890.0252 891.0648 898.8516 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676906 -0.416862 -0.434169 -0.411165 -0.788130 0.471362 0.449149 0.453311 0.466170 -0.915613 0.455760 -0.917137 0.452259 0.445750 0.449452 -0.909674 0.454765 -0.921469 0.449511 -0.893942 0.463367 -0.913406 0.468239 0.457245 -0.939845 0.443108 0.447723 -0.944569 0.455221 0.446683 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3231 9.4169 9.4342 9.4112 8.7881 0.5286 0.5509 0.5467 0.5338 8.9156 0.5442 8.9171 0.5477 0.5542 0.5505 8.9097 0.5452 8.9215 0.5505 8.8939 0.5366 8.9134 0.5318 0.5428 8.9398 0.5569 0.5523 8.9446 0.5448 0.5533 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6769 -0.4169 -0.4342 -0.4112 -0.7881 0.4714 0.4491 0.4533 0.4662 -0.9156 0.4558 -0.9171 0.4523 0.4458 0.4495 -0.9097 0.4548 -0.9215 0.4495 -0.8939 0.4634 -0.9134 0.4682 0.4572 -0.9398 0.4431 0.4477 -0.9446 0.4552 0.4467 3.6954 0.9795 0.9715 0.9853 1.8634 0.7984 0.7982 0.8217 0.7957 1.6219 0.8186 1.6251 0.7965 0.7998 0.8285 1.6307 0.7820 1.6148 0.8288 1.6491 0.7721 1.6294 0.8030 0.7761 1.5996 0.8288 0.8235 1.5994 0.8157 0.8290 3.6954 0.9795 0.9715 0.9853 1.8634 0.7984 0.7982 0.8217 0.7957 1.6219 0.8186 1.6251 0.7965 0.7998 0.8285 1.6307 0.7820 1.6148 0.8288 1.6491 0.7721 1.6294 0.8030 0.7761 1.5996 0.8288 0.8235 1.5994 0.8157 0.8290 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9048 0.8147 0.9572 0.9378 0.6304 0.1266 0.1077 0.1552 0.7595 0.6735 0.1488 0.7152 0.6692 0.7639 0.1501 0.7529 0.6664 0.1314 0.1601 0.7721 0.6644 0.1499 0.1639 0.7684 0.1321 0.6697 0.7760 0.6971 0.6920 0.6924 0.6790 0 1 0 2 0 3 0 4 4 5 4 22 4 28 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 25 14 27 15 16 17 18 17 29 18 24 19 20 19 26 21 22 21 23 24 25 24 26 27 28 27 29 -0.013149219 -1010.055484661347 10.25155 -9.46617 0.78538 15.45776 -15.29789 0.15987 2.34127 -1.61446 0.72681 1.08196 2.75013 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0594,-1.2849,-.0506;-.1101,-1.8952,.7878;-.5116,-1.2017,-1.3676;-2.1883,-2.1193,-.1151;-1.3705,.0201,.4627;-1.6746,.663,-.2125;2.07,-1.2597,1.3031;-2.0841,2.7825,1.7874;1.1345,-2.2561,-1.7322;-1.9837,2.1477,-1.1831;-1.9615,2.7215,-.3865;1.343,1.3864,-1.7087;.7391,.6608,-1.8991;-1.1008,2.2308,-1.5595;1.233,1.5255,-.7428;-1.8675,3.5373,1.2006;-.9137,3.6316,1.29;2.7601,-.5896,1.3497;3.0993,-.5365,.4285;1.9818,-2.7205,-1.757;2.0575,-3.1016,-.8757;-2.3407,1.2468,2.7115;-2.0421,.6911,1.9626;-1.5824,1.2616,3.3042;3.5068,-.4089,-1.29;2.8451,.2736,-1.5087;3.0602,-1.243,-1.5315;.997,1.532,1.0304;.1548,1.0501,.9625;1.6508,.8304,1.2327; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.2159823387 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.058e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.041 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0594,-1.2849,-.0506;-.1101,-1.8952,.7878;-.5116,-1.2017,-1.3676;-2.1883,-2.1193,-.1151;-1.3705,.0201,.4627;-1.6746,.663,-.2125;2.07,-1.2597,1.3031;-2.0841,2.7825,1.7874;1.1345,-2.2561,-1.7322;-1.9837,2.1477,-1.1831;-1.9615,2.7215,-.3865;1.343,1.3864,-1.7087;.7391,.6608,-1.8991;-1.1008,2.2308,-1.5595;1.233,1.5255,-.7428;-1.8675,3.5373,1.2006;-.9137,3.6316,1.29;2.7601,-.5896,1.3497;3.0993,-.5365,.4285;1.9818,-2.7205,-1.757;2.0575,-3.1016,-.8757;-2.3407,1.2468,2.7115;-2.0421,.6911,1.9626;-1.5824,1.2616,3.3042;3.5068,-.4089,-1.29;2.8451,.2736,-1.5087;3.0602,-1.243,-1.5315;.997,1.532,1.0304;.1548,1.0501,.9625;1.6508,.8304,1.2327; 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 2158 GEPOL Volume 1388.7435 GEPOL Surface-area 1029.8349 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14577993 1056.21598234 -2066.36176227 -3520.68711291 1454.32535064 -0.13093004 -2014.08545483 1003.93967490 2.00618175 61.000100816498 61.000100816498 122.000201632997 -64.217583739405 -5.521291676737 -69.738875416142 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4761 -681.2504 -681.0751 -530.3073 -530.0704 -530.0555 -530.0344 -530.0111 -529.9531 -529.8061 -529.7869 -529.6468 -191.5813 -35.1984 -33.9716 -33.7983 -30.3583 -30.3233 -30.1797 -29.9691 -29.9018 -29.7926 -29.6942 -29.4168 -29.2129 -16.9945 -16.0219 -15.9172 -15.7882 -15.7374 -15.7047 -15.6623 -15.6123 -15.5171 -15.5079 -14.7969 -14.6629 -13.2245 -12.9134 -12.6348 -12.4887 -12.3780 -12.3583 -12.3353 -12.2881 -12.2013 -12.1062 -12.0189 -11.6499 -11.5968 -11.1642 -10.6101 -10.1113 -10.0143 -9.9499 -9.9150 -9.8675 -9.8374 -9.7790 -9.6678 -9.5380 2.6252 3.5117 4.2003 5.0593 5.1794 5.6114 6.0866 6.6200 6.9894 7.4568 7.5456 7.8661 8.1959 8.5132 8.8696 8.9456 9.2244 9.3892 9.4923 9.8404 11.0839 13.4337 13.5547 13.9471 15.4379 22.2176 22.5708 22.9898 23.4391 23.7005 24.0712 24.2927 24.8240 24.9940 25.2897 25.4293 25.6512 26.0271 26.1582 26.4468 26.6306 26.8936 27.1314 27.5687 27.6720 28.2162 28.6733 28.7829 28.9089 29.1388 29.4645 30.0796 30.2279 30.2659 30.6480 31.1775 31.3876 31.6004 31.8264 32.0984 32.3378 32.5116 32.9589 33.0757 33.2861 33.4280 33.7264 33.7872 34.3681 34.8521 35.0902 35.2814 36.0537 36.2726 36.6504 37.2434 37.4744 37.7972 38.1881 39.2461 40.6282 40.7193 41.0123 41.7959 42.3306 42.9318 45.3194 46.1804 46.4230 47.2648 47.5650 48.0316 48.2004 48.2828 48.3025 48.4079 48.4402 48.6143 48.6640 48.7005 48.7816 48.9152 48.9193 48.9828 49.1358 49.1591 49.2238 49.3056 49.3871 49.4492 49.5738 49.6775 49.7640 49.9769 50.1217 50.2434 50.4868 50.8253 52.0218 52.3468 52.9153 53.4617 53.9491 54.2276 54.7300 55.1483 56.0951 57.1539 57.2241 63.9968 65.6833 66.5780 66.9459 67.3512 67.9636 68.2209 68.4334 69.2777 69.6885 69.9732 70.4750 72.0468 73.3037 73.3979 73.8411 73.9520 74.4656 74.6430 74.8170 75.0372 76.2861 85.0761 87.6071 89.2167 89.2873 271.3860 687.4846 688.4585 691.3253 693.0346 693.2237 694.3430 695.0755 696.5365 696.9717 890.0271 891.0656 898.8533 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.676861 -0.416797 -0.434182 -0.411176 -0.788097 0.471351 0.449141 0.453336 0.466151 -0.915615 0.455777 -0.917134 0.452265 0.445747 0.449447 -0.909689 0.454779 -0.921444 0.449495 -0.893868 0.463321 -0.913427 0.468231 0.457265 -0.939862 0.443113 0.447696 -0.944609 0.455233 0.446689 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3231 9.4168 9.4342 9.4112 8.7881 0.5286 0.5509 0.5467 0.5338 8.9156 0.5442 8.9171 0.5477 0.5543 0.5506 8.9097 0.5452 8.9214 0.5505 8.8939 0.5367 8.9134 0.5318 0.5427 8.9399 0.5569 0.5523 8.9446 0.5448 0.5533 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6769 -0.4168 -0.4342 -0.4112 -0.7881 0.4714 0.4491 0.4533 0.4662 -0.9156 0.4558 -0.9171 0.4523 0.4457 0.4494 -0.9097 0.4548 -0.9214 0.4495 -0.8939 0.4633 -0.9134 0.4682 0.4573 -0.9399 0.4431 0.4477 -0.9446 0.4552 0.4467 3.6954 0.9796 0.9715 0.9853 1.8635 0.7984 0.7982 0.8217 0.7957 1.6219 0.8186 1.6251 0.7965 0.7998 0.8285 1.6307 0.7820 1.6149 0.8288 1.6492 0.7721 1.6294 0.8030 0.7761 1.5996 0.8288 0.8236 1.5994 0.8157 0.8290 3.6954 0.9796 0.9715 0.9853 1.8635 0.7984 0.7982 0.8217 0.7957 1.6219 0.8186 1.6251 0.7965 0.7998 0.8285 1.6307 0.7820 1.6149 0.8288 1.6492 0.7721 1.6294 0.8030 0.7761 1.5996 0.8288 0.8236 1.5994 0.8157 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9048 0.8147 0.9572 0.9379 0.6303 0.1265 0.1078 0.1552 0.7594 0.6735 0.1487 0.7153 0.6691 0.7639 0.1501 0.7528 0.6664 0.1314 0.1601 0.7721 0.6644 0.1499 0.1639 0.7685 0.1321 0.6697 0.7760 0.6970 0.6920 0.6923 0.6790 0 1 0 2 0 3 0 4 4 5 4 22 4 28 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 25 14 27 15 16 17 18 17 29 18 24 19 20 19 26 21 22 21 23 24 25 24 26 27 28 27 29 -0.013149219 -1010.055461819159 10.25155 -9.46642 0.78513 15.45776 -15.29784 0.15992 2.34127 -1.61430 0.72697 1.08189 2.74996