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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0323,-2.0001,-.0304;.734,-3.1538,-.0315;-1.3872,-2.2987,.0123;.3015,-1.2177,1.1018;.243,-1.2439,-1.2784;-.275,-.3226,-1.4295;1.228,-1.1811,-1.5923;-1.2488,-.1037,1.9109;4.6934,.5243,-.609;-.5314,2.9418,.6075;2.6135,-1.1611,-2.0901;3.1121,-.3926,-1.6993;-.9893,.8513,-1.6464;-1.8782,.7094,-1.2356;2.5822,-.9926,-3.038;-.569,1.5686,-1.1159;3.8864,.8785,-.9953;3.2979,1.0671,-.2248;-2.0643,.3812,2.0911;-2.4714,-.0688,2.8394;.154,2.7367,-.0776;.365,3.5725,-.5069;-1.7378,3.1072,1.7722;-1.8598,2.1659,2.0086;-2.5185,3.3203,1.25;-3.3419,.4042,-.3817;-2.9773,.3655,.5236;-3.5421,-.5126,-.596;2.1965,1.3118,1.0498;1.496,1.8763,.66;1.7725,.4533,1.1554; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1070.3703927157 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.867e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0323,-2.0001,-.0304;.734,-3.1538,-.0315;-1.3872,-2.2987,.0123;.3015,-1.2177,1.1018;.243,-1.2439,-1.2784;-.275,-.3226,-1.4295;1.228,-1.1811,-1.5923;-1.2488,-.1037,1.9109;4.6934,.5243,-.609;-.5314,2.9418,.6075;2.6135,-1.1611,-2.0901;3.1121,-.3926,-1.6993;-.9893,.8513,-1.6464;-1.8782,.7094,-1.2356;2.5822,-.9926,-3.038;-.569,1.5686,-1.1159;3.8864,.8785,-.9953;3.2979,1.0671,-.2248;-2.0643,.3812,2.0911;-2.4714,-.0688,2.8394;.154,2.7367,-.0776;.365,3.5725,-.5069;-1.7378,3.1072,1.7722;-1.8598,2.1659,2.0086;-2.5185,3.3203,1.25;-3.3419,.4042,-.3817;-2.9773,.3655,.5236;-3.5421,-.5126,-.596;2.1965,1.3118,1.0498;1.496,1.8763,.66;1.7725,.4533,1.1554; 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 2180 GEPOL Volume 1382.9304 GEPOL Surface-area 1026.2059 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60456264 1070.37039272 -2080.97495535 -3533.63186518 1452.65690983 -0.08656098 -2014.94244299 1004.33788035 2.00623962 61.000026599312 61.000026599312 122.000053198624 -64.268019765909 -5.531797741163 -69.799817507072 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.8272 -681.5828 -681.5698 -530.8775 -530.8311 -530.4905 -530.4273 -530.3046 -530.3003 -530.2586 -530.1190 -530.0988 -192.2156 -35.6791 -34.3799 -34.3410 -31.2471 -30.8423 -30.6031 -30.5174 -30.3023 -30.1246 -29.9781 -29.8690 -29.6782 -17.6572 -17.3078 -16.5373 -16.2940 -16.2213 -16.1834 -16.1151 -16.0415 -15.9559 -15.9038 -15.8288 -15.3108 -15.0038 -13.5718 -13.3874 -13.1884 -13.0489 -12.9220 -12.8656 -12.4737 -12.2966 -12.1745 -12.0943 -12.0105 -11.8254 -11.5603 -11.5400 -11.1327 -10.5755 -10.3812 -10.3533 -10.2376 -10.1373 -10.1070 -10.0378 -9.9697 2.6543 3.6578 4.2406 4.5303 4.8372 5.0442 5.3520 6.3351 6.5005 6.8134 7.5810 7.7051 7.8367 8.3141 8.4179 8.5845 9.1084 9.3868 9.6778 9.9973 10.5698 10.9191 11.9357 12.9711 14.1666 14.9998 21.6580 22.3796 22.4954 22.9189 23.1569 23.3352 23.5328 23.9492 24.1585 24.7217 24.9347 25.2577 25.4982 25.9065 26.2034 26.3425 26.4330 26.7599 27.1951 27.4923 27.7701 27.8840 28.1649 28.7255 29.0610 29.5902 30.0844 30.2805 30.4800 30.8820 31.0229 31.2349 31.6146 31.6761 31.9228 32.0049 32.1627 32.4133 32.6678 32.7488 32.9327 33.1945 33.4946 33.5408 33.9718 34.1038 34.4855 34.7057 35.0129 35.0918 35.3972 36.2311 36.5153 37.2087 37.3183 37.4878 38.0454 39.4066 41.0249 41.6241 41.9617 42.6236 45.0675 46.0505 46.4906 47.1834 47.4485 47.7303 47.8955 47.9566 48.0070 48.1507 48.1773 48.2298 48.2643 48.3212 48.3417 48.4001 48.5338 48.5840 48.6450 48.6624 48.7218 48.8024 48.8991 48.9649 49.1441 49.2333 49.6391 49.6496 50.1432 50.9386 51.4891 51.7870 52.2813 52.8299 53.0000 53.3003 53.6433 53.8779 54.0623 54.8649 55.5472 56.8815 61.0467 66.3354 66.7741 66.8251 67.6991 68.1938 68.5411 69.0281 69.2394 69.4286 69.7956 70.1806 71.7529 72.6183 73.6271 74.1919 74.7131 75.1273 75.5061 75.9360 76.0219 78.0354 81.3260 83.0831 88.2317 88.8973 89.1398 270.3843 687.5797 688.3512 690.9647 692.4982 694.1161 694.8856 696.1058 696.9263 699.2243 890.1316 891.3468 899.2607 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712212 -0.390641 -0.396090 -0.415321 -0.823114 0.528821 0.526129 0.481007 0.461749 0.476376 -0.912201 0.475536 -0.944624 0.468251 0.472346 0.474499 -0.915662 0.465627 -0.867930 0.483446 -0.894478 0.474945 -0.902081 0.471470 0.464500 -0.903798 0.466626 0.462869 -0.921735 0.466627 0.454636 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 B F F F O H 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 4.2878 9.3906 9.3961 9.4153 8.8231 0.4712 0.4739 0.5190 0.5383 0.5236 8.9122 0.5245 8.9446 0.5317 0.5277 0.5255 8.9157 0.5344 8.8679 0.5166 8.8945 0.5251 8.9021 0.5285 0.5355 8.9038 0.5334 0.5371 8.9217 0.5334 0.5454 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7122 -0.3906 -0.3961 -0.4153 -0.8231 0.5288 0.5261 0.4810 0.4617 0.4764 -0.9122 0.4755 -0.9446 0.4683 0.4723 0.4745 -0.9157 0.4656 -0.8679 0.4834 -0.8945 0.4749 -0.9021 0.4715 0.4645 -0.9038 0.4666 0.4629 -0.9217 0.4666 0.4546 3.6494 1.0091 1.0021 0.9950 1.8005 0.7370 0.7436 0.7752 0.7711 0.7978 1.6537 0.8023 1.6253 0.8092 0.7619 0.8004 1.6334 0.8096 1.7304 0.7519 1.7048 0.7594 1.6530 0.7961 0.7688 1.6487 0.8024 0.7730 1.6249 0.8047 0.7956 3.6494 1.0091 1.0021 0.9950 1.8005 0.7370 0.7436 0.7752 0.7711 0.7978 1.6537 0.8023 1.6253 0.8092 0.7619 0.8004 1.6334 0.8096 1.7304 0.7519 1.7048 0.7594 1.6530 0.7961 0.7688 1.6487 0.8024 0.7730 1.6249 0.8047 0.7956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9771 0.9604 0.8492 0.7915 0.4544 0.4971 0.2747 0.2383 0.7049 0.7720 0.6191 0.1759 0.6140 0.7611 0.1867 0.6394 0.6456 0.1683 0.1514 0.6431 0.1665 0.7509 0.1176 0.1201 0.7573 0.1359 0.6783 0.7694 0.6784 0.7681 0.6695 0.7490 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012832676 -1010.513226722003 0.46997 -1.41184 -0.94187 22.85986 -20.17853 2.68132 -1.68959 2.05091 0.36132 2.86481 7.28177 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.031,-1.9976,-.0298;.7366,-3.151,-.0306;-1.3856,-2.298,.0148;.3036,-1.2146,1.1017;.2425,-1.2435,-1.2798;-.2762,-.3222,-1.4297;1.2272,-1.1801,-1.595;-1.2478,-.1032,1.9111;4.6922,.5221,-.6078;-.5317,2.942,.6055;2.6132,-1.162,-2.0908;3.1114,-.3935,-1.6996;-.9898,.8507,-1.6486;-1.8779,.7097,-1.2364;2.5834,-.9937,-3.0389;-.5685,1.5677,-1.1182;3.8857,.877,-.9945;3.2969,1.066,-.2241;-2.0642,.3801,2.0912;-2.4707,-.0707,2.8388;.1542,2.7355,-.0791;.3653,3.5711,-.5087;-1.735,3.1037,1.7736;-1.8688,2.1641,2.0067;-2.5165,3.33,1.2582;-3.3417,.4032,-.3823;-2.9782,.3652,.5238;-3.5412,-.5138,-.5966;2.1965,1.3121,1.0507;1.4954,1.8768,.6622;1.7725,.4537,1.1562; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1070.4792984953 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.864e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.031,-1.9976,-.0298;.7366,-3.151,-.0306;-1.3856,-2.298,.0148;.3036,-1.2146,1.1017;.2425,-1.2435,-1.2798;-.2762,-.3222,-1.4297;1.2272,-1.1801,-1.595;-1.2478,-.1032,1.9111;4.6922,.5221,-.6078;-.5317,2.942,.6055;2.6132,-1.162,-2.0908;3.1114,-.3935,-1.6996;-.9898,.8507,-1.6486;-1.8779,.7097,-1.2364;2.5834,-.9937,-3.0389;-.5685,1.5677,-1.1182;3.8857,.877,-.9945;3.2969,1.066,-.2241;-2.0642,.3801,2.0912;-2.4707,-.0707,2.8388;.1542,2.7355,-.0791;.3653,3.5711,-.5087;-1.735,3.1037,1.7736;-1.8688,2.1641,2.0067;-2.5165,3.33,1.2582;-3.3417,.4032,-.3823;-2.9782,.3652,.5238;-3.5412,-.5138,-.5966;2.1965,1.3121,1.0507;1.4954,1.8768,.6622;1.7725,.4537,1.1562; 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 2180 GEPOL Volume 1382.8972 GEPOL Surface-area 1026.1938 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60455998 1070.47929850 -2081.08385847 -3533.86498801 1452.78112954 -0.08659223 -2014.94185664 1004.33729667 2.00624020 61.000027854407 61.000027854407 122.000055708815 -64.268051046231 -5.531814852130 -69.799865898361 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-16.1159 -16.0440 -15.9540 -15.9020 -15.8271 -15.3090 -15.0019 -13.5728 -13.3876 -13.1886 -13.0491 -12.9210 -12.8657 -12.4700 -12.2975 -12.1742 -12.0948 -12.0100 -11.8259 -11.5593 -11.5389 -11.1363 -10.5781 -10.3811 -10.3525 -10.2376 -10.1367 -10.1053 -10.0370 -9.9699 2.6572 3.6590 4.2402 4.5327 4.8351 5.0444 5.3537 6.3357 6.5033 6.8158 7.5812 7.7047 7.8418 8.3072 8.4232 8.5899 9.1108 9.3913 9.6752 9.9966 10.5753 10.9116 11.9328 12.9700 14.1590 14.9962 21.6524 22.3721 22.4974 22.9171 23.1627 23.3437 23.5448 23.9487 24.1569 24.7182 24.9383 25.2600 25.4970 25.9071 26.2045 26.3428 26.4324 26.7667 27.1943 27.4970 27.7658 27.8842 28.1648 28.7268 29.0606 29.5900 30.0837 30.2815 30.4791 30.8801 31.0325 31.2421 31.6164 31.6774 31.9236 31.9980 32.1665 32.4190 32.6537 32.7468 32.9358 33.1951 33.4905 33.5518 33.9647 34.1035 34.4825 34.7085 35.0120 35.0882 35.3918 36.2291 36.5155 37.2114 37.3177 37.4870 38.0465 39.4060 41.0296 41.6097 41.9631 42.6247 45.0512 46.0512 46.4882 47.1858 47.4480 47.7295 47.8963 47.9605 48.0034 48.1501 48.1753 48.2297 48.2651 48.3206 48.3429 48.4019 48.5307 48.5834 48.6480 48.6600 48.7202 48.8028 48.8966 48.9649 49.1391 49.2338 49.6476 49.6547 50.1469 50.9416 51.4872 51.7922 52.2810 52.8254 52.9969 53.3009 53.6472 53.8812 54.0618 54.8656 55.5487 56.8751 61.0449 66.3387 66.7683 66.8112 67.7634 68.1997 68.5360 69.0272 69.2405 69.4414 69.7891 70.1835 71.7485 72.6117 73.6079 74.1995 74.7084 75.1554 75.5148 75.9306 76.0211 78.0347 81.3222 83.0798 88.2185 88.8960 89.1399 270.3741 687.5869 688.3527 690.9727 692.4976 694.1179 694.8899 696.1094 696.9273 699.2306 890.1281 891.3424 899.2495 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712578 -0.391004 -0.396265 -0.415246 -0.823221 0.528848 0.526062 0.481068 0.461726 0.476469 -0.912125 0.475542 -0.944451 0.468245 0.472364 0.474522 -0.915668 0.465612 -0.868076 0.483422 -0.894433 0.474864 -0.902193 0.471572 0.464524 -0.903704 0.466650 0.462843 -0.921772 0.466576 0.454671 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 B F F F O H 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 4.2874 9.3910 9.3963 9.4152 8.8232 0.4712 0.4739 0.5189 0.5383 0.5235 8.9121 0.5245 8.9445 0.5318 0.5276 0.5255 8.9157 0.5344 8.8681 0.5166 8.8944 0.5251 8.9022 0.5284 0.5355 8.9037 0.5334 0.5372 8.9218 0.5334 0.5453 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7126 -0.3910 -0.3963 -0.4152 -0.8232 0.5288 0.5261 0.4811 0.4617 0.4765 -0.9121 0.4755 -0.9445 0.4682 0.4724 0.4745 -0.9157 0.4656 -0.8681 0.4834 -0.8944 0.4749 -0.9022 0.4716 0.4645 -0.9037 0.4666 0.4628 -0.9218 0.4666 0.4547 3.6490 1.0085 1.0019 0.9953 1.8004 0.7369 0.7436 0.7752 0.7711 0.7976 1.6538 0.8023 1.6255 0.8092 0.7619 0.8004 1.6334 0.8097 1.7301 0.7519 1.7050 0.7594 1.6528 0.7960 0.7687 1.6488 0.8023 0.7730 1.6249 0.8048 0.7957 3.6490 1.0085 1.0019 0.9953 1.8004 0.7369 0.7436 0.7752 0.7711 0.7976 1.6538 0.8023 1.6255 0.8092 0.7619 0.8004 1.6334 0.8097 1.7301 0.7519 1.7050 0.7594 1.6528 0.7960 0.7687 1.6488 0.8023 0.7730 1.6249 0.8048 0.7957 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9766 0.9601 0.8491 0.7917 0.4540 0.4970 0.2750 0.2385 0.7049 0.7720 0.6191 0.1757 0.6139 0.7611 0.1867 0.6395 0.6456 0.1683 0.1515 0.6430 0.1666 0.7509 0.1176 0.1198 0.7574 0.1359 0.6783 0.7694 0.6785 0.7681 0.6696 0.7488 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012831939 -1010.513217841779 0.44622 -1.40150 -0.95527 22.85160 -20.15490 2.69670 -1.69457 2.05786 0.36328 2.88387 7.33021 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0292,-1.9937,-.0292;.7395,-3.147,-.0281;-1.3838,-2.2951,.0175;.3059,-1.2086,1.1005;.2426,-1.2431,-1.2816;-.2763,-.3214,-1.4327;1.2275,-1.1802,-1.5973;-1.2484,-.1025,1.9108;4.6903,.5182,-.606;-.531,2.9416,.6073;2.6128,-1.1633,-2.093;3.1109,-.3953,-1.7005;-.9904,.8501,-1.6509;-1.8783,.7084,-1.2386;2.5843,-.994,-3.0411;-.5699,1.567,-1.1194;3.8842,.874,-.9927;3.2955,1.0634,-.2221;-2.065,.3801,2.0915;-2.4715,-.0718,2.8382;.1528,2.734,-.0795;.3636,3.5696,-.5092;-1.7349,3.1044,1.776;-1.8651,2.1641,2.0061;-2.5179,3.3308,1.2635;-3.3418,.4024,-.383;-2.9782,.3639,.5232;-3.5409,-.5146,-.598;2.1963,1.3133,1.0526;1.496,1.8771,.6617;1.772,.455,1.1579; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1070.5996518260 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.866e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0292,-1.9937,-.0292;.7395,-3.147,-.0281;-1.3838,-2.2951,.0175;.3059,-1.2086,1.1005;.2426,-1.2431,-1.2816;-.2763,-.3214,-1.4327;1.2275,-1.1802,-1.5973;-1.2484,-.1025,1.9108;4.6903,.5182,-.606;-.531,2.9416,.6073;2.6128,-1.1633,-2.093;3.1109,-.3953,-1.7005;-.9904,.8501,-1.6509;-1.8783,.7084,-1.2386;2.5843,-.994,-3.0411;-.5699,1.567,-1.1194;3.8842,.874,-.9927;3.2955,1.0634,-.2221;-2.065,.3801,2.0915;-2.4715,-.0718,2.8382;.1528,2.734,-.0795;.3636,3.5696,-.5092;-1.7349,3.1044,1.776;-1.8651,2.1641,2.0061;-2.5179,3.3308,1.2635;-3.3418,.4024,-.383;-2.9782,.3639,.5232;-3.5409,-.5146,-.598;2.1963,1.3133,1.0526;1.496,1.8771,.6617;1.772,.455,1.1579; 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 2178 GEPOL Volume 1382.8335 GEPOL Surface-area 1025.9077 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60457792 1070.59965183 -2081.20422975 -3534.10449050 1452.90026076 -0.08657559 -2014.94064379 1004.33606587 2.00624145 61.000028502477 61.000028502477 122.000057004954 -64.267879598293 -5.531803230725 -69.799682829017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.8392 -681.5729 -681.5694 -530.8701 -530.8335 -530.4889 -530.4295 -530.3136 -530.2974 -530.2543 -530.1173 -530.0986 -192.2183 -35.6763 -34.3797 -34.3366 -31.2437 -30.8462 -30.6034 -30.5183 -30.3015 -30.1253 -29.9802 -29.8703 -29.6780 -17.6518 -17.3023 -16.5440 -16.2896 -16.2193 -16.1850 -16.1164 -16.0449 -15.9554 -15.9008 -15.8245 -15.3077 -15.0004 -13.5759 -13.3899 -13.1889 -13.0497 -12.9202 -12.8664 -12.4698 -12.2982 -12.1746 -12.0944 -12.0090 -11.8262 -11.5613 -11.5398 -11.1376 -10.5779 -10.3808 -10.3540 -10.2380 -10.1376 -10.1058 -10.0365 -9.9708 2.6579 3.6598 4.2398 4.5336 4.8354 5.0442 5.3563 6.3356 6.5048 6.8167 7.5820 7.7040 7.8447 8.3040 8.4238 8.5928 9.1081 9.3901 9.6712 9.9935 10.5764 10.9089 11.9332 12.9665 14.1526 14.9927 21.6504 22.3747 22.4924 22.9203 23.1644 23.3421 23.5506 23.9484 24.1557 24.7166 24.9403 25.2622 25.4964 25.9087 26.2050 26.3429 26.4331 26.7687 27.1963 27.5001 27.7616 27.8835 28.1636 28.7270 29.0636 29.5860 30.0894 30.2820 30.4823 30.8840 31.0303 31.2487 31.6161 31.6795 31.9225 31.9972 32.1691 32.4186 32.6552 32.7505 32.9360 33.1977 33.4878 33.5460 33.9636 34.1049 34.4793 34.7080 35.0112 35.0885 35.3889 36.2290 36.5151 37.2131 37.3196 37.4892 38.0471 39.4041 41.0353 41.6126 41.9630 42.6344 45.0428 46.0525 46.4818 47.1860 47.4489 47.7312 47.8962 47.9591 48.0010 48.1487 48.1728 48.2288 48.2663 48.3198 48.3425 48.4024 48.5277 48.5820 48.6458 48.6595 48.7187 48.8034 48.8937 48.9627 49.1358 49.2344 49.6523 49.6565 50.1460 50.9436 51.4878 51.7967 52.2778 52.8228 52.9993 53.3007 53.6533 53.8855 54.0614 54.8636 55.5526 56.8697 61.0462 66.3457 66.7650 66.8034 67.7680 68.2007 68.5315 69.0258 69.2420 69.4377 69.7883 70.1836 71.7391 72.6274 73.6178 74.2033 74.7030 75.1356 75.4876 75.9244 76.0223 78.0426 81.3222 83.0820 88.2087 88.8888 89.1432 270.3679 687.5897 688.3528 690.9756 692.5032 694.1207 694.8798 696.1120 696.9252 699.2374 890.1241 891.3371 899.2388 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712811 -0.391355 -0.396393 -0.415105 -0.823294 0.528852 0.526041 0.481054 0.461729 0.476465 -0.912105 0.475562 -0.944297 0.468281 0.472399 0.474583 -0.915693 0.465608 -0.868041 0.483392 -0.894361 0.474869 -0.902264 0.471563 0.464531 -0.903735 0.466634 0.462852 -0.921790 0.466551 0.454655 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 B F F F O H 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 4.2872 9.3914 9.3964 9.4151 8.8233 0.4711 0.4740 0.5189 0.5383 0.5235 8.9121 0.5244 8.9443 0.5317 0.5276 0.5254 8.9157 0.5344 8.8680 0.5166 8.8944 0.5251 8.9023 0.5284 0.5355 8.9037 0.5334 0.5371 8.9218 0.5334 0.5453 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7128 -0.3914 -0.3964 -0.4151 -0.8233 0.5289 0.5260 0.4811 0.4617 0.4765 -0.9121 0.4756 -0.9443 0.4683 0.4724 0.4746 -0.9157 0.4656 -0.8680 0.4834 -0.8944 0.4749 -0.9023 0.4716 0.4645 -0.9037 0.4666 0.4629 -0.9218 0.4666 0.4547 3.6487 1.0081 1.0018 0.9956 1.8003 0.7368 0.7436 0.7752 0.7711 0.7976 1.6539 0.8023 1.6258 0.8092 0.7619 0.8003 1.6333 0.8096 1.7301 0.7520 1.7051 0.7594 1.6526 0.7961 0.7687 1.6487 0.8023 0.7730 1.6250 0.8048 0.7958 3.6487 1.0081 1.0018 0.9956 1.8003 0.7368 0.7436 0.7752 0.7711 0.7976 1.6539 0.8023 1.6258 0.8092 0.7619 0.8003 1.6333 0.8096 1.7301 0.7520 1.7051 0.7594 1.6526 0.7961 0.7687 1.6487 0.8023 0.7730 1.6250 0.8048 0.7958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9762 0.9599 0.8491 0.7920 0.4538 0.4968 0.2752 0.2386 0.7049 0.7720 0.6193 0.1755 0.6139 0.7611 0.1867 0.6395 0.6455 0.1682 0.1515 0.6429 0.1667 0.7510 0.1176 0.1198 0.7574 0.1358 0.6783 0.7695 0.6785 0.7681 0.6696 0.7486 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012833144 -1010.513212623548 0.42998 -1.38415 -0.95417 22.81400 -20.12205 2.69195 -1.70599 2.06326 0.35726 2.87831 7.31608 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0273,-1.9913,-.0291;.7418,-3.1446,-.0276;-1.3819,-2.2926,.0185;.3078,-1.2056,1.1;.2434,-1.2419,-1.2823;-.2761,-.3201,-1.4341;1.2283,-1.1797,-1.5984;-1.2489,-.1015,1.9109;4.6883,.5147,-.6036;-.5337,2.9397,.6051;2.6126,-1.1646,-2.0951;3.1105,-.3966,-1.7023;-.9908,.8496,-1.653;-1.8786,.7079,-1.2405;2.5844,-.9951,-3.0432;-.5706,1.5666,-1.1215;3.883,.8709,-.9918;3.2939,1.0622,-.222;-2.0664,.3797,2.0913;-2.4721,-.0723,2.8384;.1519,2.7322,-.0798;.3626,3.5678,-.5096;-1.7331,3.1043,1.7786;-1.8668,2.1645,2.0089;-2.5158,3.3347,1.2675;-3.3417,.4008,-.3841;-2.9784,.3633,.5222;-3.5405,-.5165,-.5982;2.1973,1.3149,1.0534;1.4956,1.8787,.665;1.7731,.4567,1.1601; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1070.6859960758 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.865e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0273,-1.9913,-.0291;.7418,-3.1446,-.0276;-1.3819,-2.2926,.0185;.3078,-1.2056,1.1;.2434,-1.2419,-1.2823;-.2761,-.3201,-1.4341;1.2283,-1.1797,-1.5984;-1.2489,-.1015,1.9109;4.6883,.5147,-.6036;-.5337,2.9397,.6051;2.6126,-1.1646,-2.0951;3.1105,-.3966,-1.7023;-.9908,.8496,-1.653;-1.8786,.7079,-1.2405;2.5844,-.9951,-3.0432;-.5706,1.5666,-1.1215;3.883,.8709,-.9918;3.2939,1.0622,-.222;-2.0664,.3797,2.0913;-2.4721,-.0723,2.8384;.1519,2.7322,-.0798;.3626,3.5678,-.5096;-1.7331,3.1043,1.7786;-1.8668,2.1645,2.0089;-2.5158,3.3347,1.2675;-3.3417,.4008,-.3841;-2.9784,.3633,.5222;-3.5405,-.5165,-.5982;2.1973,1.3149,1.0534;1.4956,1.8787,.665;1.7731,.4567,1.1601; 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 2178 GEPOL Volume 1382.8738 GEPOL Surface-area 1025.8445 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60456579 1070.68599608 -2081.29056187 -3534.28739073 1452.99682886 -0.08659016 -2014.94069352 1004.33612772 2.00624137 61.000026512266 61.000026512266 122.000053024532 -64.267938494623 -5.531833783536 -69.799772278159 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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-16.1156 -16.0443 -15.9556 -15.9017 -15.8232 -15.3056 -14.9998 -13.5768 -13.3869 -13.1882 -13.0512 -12.9192 -12.8655 -12.4695 -12.2979 -12.1736 -12.0945 -12.0074 -11.8256 -11.5607 -11.5389 -11.1371 -10.5770 -10.3805 -10.3525 -10.2376 -10.1369 -10.1067 -10.0369 -9.9713 2.6590 3.6611 4.2395 4.5343 4.8344 5.0450 5.3573 6.3355 6.5053 6.8168 7.5834 7.7047 7.8445 8.3043 8.4242 8.5936 9.1093 9.3896 9.6694 9.9952 10.5793 10.9102 11.9369 12.9649 14.1509 14.9935 21.6439 22.3726 22.4892 22.9179 23.1677 23.3439 23.5567 23.9456 24.1577 24.7180 24.9383 25.2633 25.4967 25.9072 26.2053 26.3433 26.4347 26.7718 27.1950 27.4969 27.7547 27.8823 28.1600 28.7272 29.0619 29.5842 30.0892 30.2821 30.4792 30.8823 31.0391 31.2508 31.6189 31.6786 31.9290 31.9947 32.1704 32.4218 32.6448 32.7514 32.9372 33.1985 33.4858 33.5466 33.9648 34.1057 34.4762 34.7076 35.0119 35.0894 35.3885 36.2323 36.5167 37.2165 37.3201 37.4935 38.0516 39.4071 41.0356 41.6073 41.9643 42.6350 45.0431 46.0571 46.4781 47.1877 47.4491 47.7312 47.8973 47.9609 47.9982 48.1499 48.1712 48.2282 48.2659 48.3180 48.3420 48.4024 48.5287 48.5824 48.6475 48.6614 48.7210 48.8045 48.8951 48.9622 49.1411 49.2341 49.6548 49.6586 50.1469 50.9423 51.4847 51.8006 52.2759 52.8239 53.0011 53.2978 53.6541 53.8822 54.0621 54.8633 55.5535 56.8707 61.0551 66.3390 66.7645 66.8057 67.7763 68.1992 68.5297 69.0297 69.2393 69.4334 69.7925 70.1877 71.7324 72.6201 73.6140 74.1944 74.7010 75.1483 75.4916 75.9183 76.0380 78.0548 81.3316 83.0881 88.2067 88.8830 89.1522 270.3711 687.5885 688.3523 690.9772 692.5050 694.1177 694.8868 696.1166 696.9260 699.2410 890.1326 891.3318 899.2388 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712738 -0.391655 -0.396484 -0.414975 -0.823385 0.528892 0.526042 0.481051 0.461738 0.476423 -0.912098 0.475635 -0.944109 0.468333 0.472407 0.474632 -0.915742 0.465592 -0.868017 0.483392 -0.894325 0.474882 -0.902184 0.471534 0.464492 -0.903739 0.466593 0.462865 -0.921762 0.466528 0.454707 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 B F F F O H 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 4.2873 9.3917 9.3965 9.4150 8.8234 0.4711 0.4740 0.5189 0.5383 0.5236 8.9121 0.5244 8.9441 0.5317 0.5276 0.5254 8.9157 0.5344 8.8680 0.5166 8.8943 0.5251 8.9022 0.5285 0.5355 8.9037 0.5334 0.5371 8.9218 0.5335 0.5453 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7127 -0.3917 -0.3965 -0.4150 -0.8234 0.5289 0.5260 0.4811 0.4617 0.4764 -0.9121 0.4756 -0.9441 0.4683 0.4724 0.4746 -0.9157 0.4656 -0.8680 0.4834 -0.8943 0.4749 -0.9022 0.4715 0.4645 -0.9037 0.4666 0.4629 -0.9218 0.4665 0.4547 3.6488 1.0077 1.0016 0.9958 1.8002 0.7366 0.7435 0.7752 0.7711 0.7976 1.6539 0.8022 1.6261 0.8091 0.7619 0.8002 1.6333 0.8097 1.7301 0.7520 1.7052 0.7594 1.6527 0.7961 0.7687 1.6487 0.8024 0.7730 1.6251 0.8048 0.7958 3.6488 1.0077 1.0016 0.9958 1.8002 0.7366 0.7435 0.7752 0.7711 0.7976 1.6539 0.8022 1.6261 0.8091 0.7619 0.8002 1.6333 0.8097 1.7301 0.7520 1.7052 0.7594 1.6526 0.7961 0.7687 1.6487 0.8024 0.7730 1.6251 0.8048 0.7958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9757 0.9598 0.8492 0.7924 0.4533 0.4966 0.2755 0.2387 0.7049 0.7720 0.6193 0.1755 0.6137 0.7611 0.1868 0.6395 0.6455 0.1682 0.1515 0.6428 0.1669 0.7510 0.1175 0.1198 0.7574 0.1358 0.6784 0.7695 0.6786 0.7681 0.6697 0.7484 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012831998 -1010.513195183855 0.40885 -1.37136 -0.96251 22.79579 -20.09740 2.69838 -1.70520 2.06555 0.36035 2.88748 7.33939 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0254,-1.9896,-.0294;.7445,-3.1424,-.0279;-1.3798,-2.2916,.0194;.3097,-1.2033,1.0992;.2438,-1.2406,-1.2827;-.2768,-.3189,-1.4347;1.2285,-1.1789,-1.6002;-1.2497,-.1014,1.911;4.6873,.5122,-.604;-.5327,2.938,.6067;2.6123,-1.1658,-2.0966;3.1102,-.3984,-1.7026;-.9915,.8492,-1.6549;-1.8792,.7073,-1.242;2.5848,-.9959,-3.0446;-.5712,1.5661,-1.1234;3.881,.8684,-.99;3.2934,1.0584,-.2187;-2.0672,.3799,2.0911;-2.4735,-.0722,2.8381;.1499,2.7307,-.0809;.36,3.5665,-.5104;-1.7311,3.1045,1.7807;-1.8689,2.1651,2.0117;-2.5137,3.3386,1.2708;-3.3416,.3995,-.3849;-2.9783,.362,.5213;-3.5402,-.5179,-.5989;2.1973,1.3176,1.0555;1.4968,1.8801,.6629;1.773,.4595,1.1622; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1070.7642330476 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.862e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0254,-1.9896,-.0294;.7445,-3.1424,-.0279;-1.3798,-2.2916,.0194;.3097,-1.2033,1.0992;.2438,-1.2406,-1.2827;-.2768,-.3189,-1.4347;1.2285,-1.1789,-1.6002;-1.2497,-.1014,1.911;4.6873,.5122,-.604;-.5327,2.938,.6067;2.6123,-1.1658,-2.0966;3.1102,-.3984,-1.7026;-.9915,.8492,-1.6549;-1.8792,.7073,-1.242;2.5848,-.9959,-3.0446;-.5712,1.5661,-1.1234;3.881,.8684,-.99;3.2934,1.0584,-.2187;-2.0672,.3799,2.0911;-2.4735,-.0722,2.8381;.1499,2.7307,-.0809;.36,3.5665,-.5104;-1.7311,3.1045,1.7807;-1.8689,2.1651,2.0117;-2.5137,3.3386,1.2708;-3.3416,.3995,-.3849;-2.9783,.362,.5213;-3.5402,-.5179,-.5989;2.1973,1.3176,1.0555;1.4968,1.8801,.6629;1.773,.4595,1.1622; 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 2177 GEPOL Volume 1382.8453 GEPOL Surface-area 1025.7506 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60457752 1070.76423305 -2081.36881056 -3534.45505974 1453.08624918 -0.08661891 -2014.94197283 1004.33739532 2.00624012 61.000025672311 61.000025672311 122.000051344622 -64.268050417297 -5.531875573389 -69.799925990687 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.8343 -681.5724 -681.5662 -530.8631 -530.8324 -530.4923 -530.4291 -530.3173 -530.2916 -530.2555 -530.1169 -530.0986 -192.2134 -35.6740 -34.3769 -34.3338 -31.2408 -30.8433 -30.6047 -30.5201 -30.3006 -30.1242 -29.9789 -29.8725 -29.6782 -17.6477 -17.3011 -16.5412 -16.2873 -16.2216 -16.1878 -16.1154 -16.0446 -15.9558 -15.9024 -15.8215 -15.3045 -14.9989 -13.5786 -13.3860 -13.1868 -13.0512 -12.9187 -12.8649 -12.4692 -12.2976 -12.1728 -12.0931 -12.0069 -11.8262 -11.5611 -11.5385 -11.1340 -10.5762 -10.3803 -10.3539 -10.2375 -10.1362 -10.1070 -10.0355 -9.9727 2.6599 3.6615 4.2392 4.5348 4.8324 5.0455 5.3576 6.3368 6.5042 6.8178 7.5849 7.7064 7.8437 8.3049 8.4237 8.5933 9.1094 9.3902 9.6718 9.9968 10.5855 10.9117 11.9453 12.9636 14.1549 14.9982 21.6384 22.3691 22.4841 22.9210 23.1711 23.3471 23.5591 23.9452 24.1572 24.7171 24.9370 25.2631 25.4969 25.9065 26.2062 26.3433 26.4359 26.7696 27.1951 27.5029 27.7500 27.8825 28.1544 28.7233 29.0629 29.5837 30.0891 30.2810 30.4780 30.8838 31.0413 31.2479 31.6171 31.6816 31.9323 31.9945 32.1703 32.4212 32.6379 32.7524 32.9366 33.2006 33.4838 33.5442 33.9649 34.1068 34.4732 34.7084 35.0091 35.0884 35.3876 36.2338 36.5176 37.2183 37.3236 37.4952 38.0518 39.4109 41.0378 41.6001 41.9702 42.6423 45.0482 46.0616 46.4826 47.1907 47.4496 47.7322 47.8987 47.9615 47.9975 48.1479 48.1706 48.2279 48.2662 48.3192 48.3410 48.4042 48.5282 48.5832 48.6491 48.6632 48.7232 48.8075 48.8947 48.9638 49.1411 49.2346 49.6522 49.6620 50.1486 50.9450 51.4811 51.8030 52.2760 52.8261 53.0030 53.2935 53.6478 53.8817 54.0652 54.8609 55.5534 56.8744 61.0707 66.3315 66.7698 66.8092 67.7728 68.1983 68.5286 69.0333 69.2461 69.4274 69.7989 70.1972 71.7316 72.6099 73.6143 74.1869 74.6825 75.1467 75.5031 75.9287 76.0500 78.0722 81.3503 83.1016 88.2090 88.8857 89.1583 270.3807 687.5856 688.3542 690.9763 692.5100 694.1120 694.8868 696.1229 696.9290 699.2524 890.1340 891.3356 899.2413 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712425 -0.391754 -0.396536 -0.414955 -0.823367 0.528929 0.526022 0.481045 0.461719 0.476364 -0.912110 0.475712 -0.944044 0.468398 0.472422 0.474722 -0.915765 0.465614 -0.867954 0.483388 -0.894285 0.474894 -0.902200 0.471546 0.464513 -0.903703 0.466567 0.462864 -0.921712 0.466511 0.454730 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 B F F F O H 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 4.2876 9.3918 9.3965 9.4150 8.8234 0.4711 0.4740 0.5190 0.5383 0.5236 8.9121 0.5243 8.9440 0.5316 0.5276 0.5253 8.9158 0.5344 8.8680 0.5166 8.8943 0.5251 8.9022 0.5285 0.5355 8.9037 0.5334 0.5371 8.9217 0.5335 0.5453 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7124 -0.3918 -0.3965 -0.4150 -0.8234 0.5289 0.5260 0.4810 0.4617 0.4764 -0.9121 0.4757 -0.9440 0.4684 0.4724 0.4747 -0.9158 0.4656 -0.8680 0.4834 -0.8943 0.4749 -0.9022 0.4715 0.4645 -0.9037 0.4666 0.4629 -0.9217 0.4665 0.4547 3.6491 1.0075 1.0015 0.9958 1.8001 0.7364 0.7435 0.7751 0.7711 0.7977 1.6539 0.8021 1.6262 0.8091 0.7619 0.8001 1.6332 0.8097 1.7302 0.7520 1.7052 0.7594 1.6526 0.7961 0.7687 1.6487 0.8024 0.7730 1.6252 0.8048 0.7958 3.6491 1.0075 1.0015 0.9958 1.8001 0.7364 0.7435 0.7751 0.7711 0.7977 1.6539 0.8021 1.6262 0.8091 0.7619 0.8001 1.6332 0.8097 1.7302 0.7520 1.7052 0.7594 1.6526 0.7961 0.7687 1.6487 0.8024 0.7730 1.6252 0.8048 0.7958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9756 0.9596 0.8493 0.7929 0.4528 0.4965 0.2758 0.2388 0.7050 0.7720 0.6194 0.1755 0.6136 0.7611 0.1868 0.6394 0.6453 0.1682 0.1516 0.6427 0.1670 0.7510 0.1175 0.1198 0.7574 0.1357 0.6784 0.7695 0.6786 0.7681 0.6698 0.7483 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012830592 -1010.513202243382 0.39112 -1.35523 -0.96411 22.78060 -20.08091 2.69969 -1.70427 2.06332 0.35906 2.88908 7.34345 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0254,-1.9896,-.0294;.7445,-3.1424,-.0279;-1.3798,-2.2916,.0194;.3097,-1.2033,1.0992;.2438,-1.2406,-1.2827;-.2768,-.3189,-1.4347;1.2285,-1.1789,-1.6002;-1.2497,-.1014,1.911;4.6873,.5122,-.604;-.5327,2.938,.6067;2.6123,-1.1658,-2.0966;3.1102,-.3984,-1.7026;-.9915,.8492,-1.6549;-1.8792,.7073,-1.242;2.5848,-.9959,-3.0446;-.5712,1.5661,-1.1234;3.881,.8684,-.99;3.2934,1.0584,-.2187;-2.0672,.3799,2.0911;-2.4735,-.0722,2.8381;.1499,2.7307,-.0809;.36,3.5665,-.5104;-1.7311,3.1045,1.7807;-1.8689,2.1651,2.0117;-2.5137,3.3386,1.2708;-3.3416,.3995,-.3849;-2.9783,.362,.5213;-3.5402,-.5179,-.5989;2.1973,1.3176,1.0555;1.4968,1.8801,.6629;1.773,.4595,1.1622; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1070.7642330476 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.862e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0254,-1.9896,-.0294;.7445,-3.1424,-.0279;-1.3798,-2.2916,.0194;.3097,-1.2033,1.0992;.2438,-1.2406,-1.2827;-.2768,-.3189,-1.4347;1.2285,-1.1789,-1.6002;-1.2497,-.1014,1.911;4.6873,.5122,-.604;-.5327,2.938,.6067;2.6123,-1.1658,-2.0966;3.1102,-.3984,-1.7026;-.9915,.8492,-1.6549;-1.8792,.7073,-1.242;2.5848,-.9959,-3.0446;-.5712,1.5661,-1.1234;3.881,.8684,-.99;3.2934,1.0584,-.2187;-2.0672,.3799,2.0911;-2.4735,-.0722,2.8381;.1499,2.7307,-.0809;.36,3.5665,-.5104;-1.7311,3.1045,1.7807;-1.8689,2.1651,2.0117;-2.5137,3.3386,1.2708;-3.3416,.3995,-.3849;-2.9783,.362,.5213;-3.5402,-.5179,-.5989;2.1973,1.3176,1.0555;1.4968,1.8801,.6629;1.773,.4595,1.1622; 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 2177 GEPOL Volume 1382.8453 GEPOL Surface-area 1025.7506 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60460174 1070.76423305 -2081.36883478 -3534.45511278 1453.08627799 -0.08663033 -2014.94203177 1004.33743003 2.00624011 61.000025657031 61.000025657031 122.000051314062 -64.268007064956 -5.531875281822 -69.799882346778 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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