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:-.4267,-1.4276,.6252;-.2285,-.0808,.9868;.541,-2.2117,1.2846;-1.6929,-1.835,1.0908;-.3194,-1.5261,-.8135;-.5482,-2.4066,-1.1324;2.4985,.7661,2.1839;2.7859,-1.0109,-1.1381;3.5062,-.6385,.8831;-2.0421,2.5427,.817;-1.3705,1.9962,1.2369;1.6153,1.7023,-.6459;1.8674,.9145,-1.1808;-1.6875,2.7057,-.0834;.8788,1.3779,-.1143;2.2239,-.6895,-1.8724;1.3468,-1.044,-1.6516;3.2121,.9891,1.5792;2.7523,1.3569,.8014;3.547,-1.5184,.4515;2.7719,-1.9774,.7916;-3.7075,.4278,.0886;-3.2977,-.3333,.513;-3.1807,1.1915,.4037;-1.0468,2.7754,-1.7683;-.1139,2.6142,-1.5794;-1.4009,1.8886,-2.0007;-2.0948,.2743,-2.2093;-2.7619,.3162,-1.4955;-1.4172,-.3188,-1.8439; 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 1059.3628453711 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 2.082e-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 0.483 sec Total time needed 0.493 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:-.4267,-1.4276,.6252;-.2285,-.0808,.9868;.541,-2.2117,1.2846;-1.6929,-1.835,1.0908;-.3194,-1.5261,-.8135;-.5482,-2.4066,-1.1324;2.4985,.7661,2.1839;2.7859,-1.0109,-1.1381;3.5062,-.6385,.8831;-2.0421,2.5427,.817;-1.3705,1.9962,1.2369;1.6153,1.7023,-.6459;1.8674,.9145,-1.1808;-1.6875,2.7057,-.0834;.8788,1.3779,-.1143;2.2239,-.6895,-1.8724;1.3468,-1.044,-1.6516;3.2121,.9891,1.5792;2.7523,1.3569,.8014;3.547,-1.5184,.4515;2.7719,-1.9774,.7916;-3.7075,.4278,.0886;-3.2977,-.3333,.513;-3.1807,1.1915,.4037;-1.0468,2.7754,-1.7683;-.1139,2.6142,-1.5794;-1.4009,1.8886,-2.0007;-2.0948,.2743,-2.2093;-2.7619,.3162,-1.4955;-1.4172,-.3188,-1.8439; 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 2164 GEPOL Volume 1391.9150 GEPOL Surface-area 1012.4957 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14860955 1059.36284537 -2069.51145492 -3526.48267615 1456.97122123 -0.12175127 -2014.07547684 1003.92686730 2.00619741 60.999808739611 60.999808739611 121.999617479222 -64.214527075472 -5.520256271911 -69.734783347384 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 -681.4960 -681.3111 -681.2778 -530.1791 -530.1405 -530.0075 -529.9719 -529.9714 -529.9597 -529.8634 -529.8260 -529.8201 -191.6892 -35.3162 -34.0635 -33.9151 -30.3971 -30.2624 -30.0220 -29.9450 -29.8694 -29.8325 -29.6894 -29.4563 -29.3958 -17.0719 -15.9678 -15.8565 -15.8155 -15.7903 -15.6845 -15.6342 -15.6026 -15.5179 -15.4513 -14.9109 -14.7974 -13.1400 -12.8028 -12.6239 -12.6170 -12.5147 -12.4740 -12.3739 -12.3158 -12.2387 -12.1188 -12.0447 -11.6746 -11.6532 -11.2504 -10.7915 -10.0594 -9.9767 -9.9401 -9.8778 -9.8616 -9.8467 -9.7428 -9.7103 -9.6663 2.6009 3.7658 4.1839 4.7577 5.3215 5.4468 6.0533 6.5108 6.9573 7.4222 7.9608 8.1641 8.3347 8.5356 8.8952 9.1004 9.2258 9.3830 9.5234 9.7326 11.1304 12.8819 13.6309 14.1040 15.3419 22.2511 22.6164 23.4348 23.7285 23.9555 24.0662 24.3039 24.4377 24.5224 25.3121 25.5884 25.8813 25.9898 26.3494 26.3882 26.7028 27.1581 27.4212 27.7540 27.8722 28.0856 28.4068 28.4650 28.7332 28.9454 29.4522 29.7246 29.9986 30.4859 30.6436 30.6882 31.1203 31.3926 31.5317 31.7540 32.2371 32.5353 32.6169 32.8313 33.0726 33.2188 33.3943 33.7471 34.0297 34.1253 35.2850 35.5223 35.8892 36.6270 37.2758 37.6890 37.7910 38.8357 39.3718 39.5222 40.3516 40.7009 41.0434 41.4549 42.5144 43.3949 45.3781 46.7333 46.9606 47.2520 47.6524 48.1237 48.2132 48.2399 48.2844 48.3866 48.4082 48.4777 48.6308 48.7577 48.8009 48.9014 48.9542 48.9637 49.0606 49.1733 49.2338 49.3450 49.3642 49.4270 49.4947 49.6004 49.6084 49.7488 49.9806 50.1532 50.4994 50.8892 52.4161 52.7436 52.9669 53.8206 54.0129 54.2920 54.6788 55.2012 55.4835 56.5560 57.2148 63.5428 65.9302 66.6724 67.1216 67.3536 67.8336 68.4065 68.5740 68.8092 69.0496 69.9149 70.1508 71.9802 73.2513 73.4560 73.5795 74.2195 74.3871 74.5127 74.6528 74.7425 74.9901 84.9730 87.6302 89.2576 89.3161 271.0313 687.3068 688.2162 692.6006 693.4642 693.6012 693.7162 694.8731 695.8384 696.2564 890.4741 891.2737 898.9585 -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 0.682017 -0.414521 -0.414823 -0.417792 -0.755837 0.474365 0.459455 0.445490 0.451748 -0.916317 0.451904 -0.912478 0.452383 0.450358 0.454835 -0.938494 0.457329 -0.902883 0.453286 -0.920723 0.451664 -0.921499 0.454210 0.449903 -0.929494 0.440409 0.450693 -0.938802 0.444674 0.458939 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 4.3180 9.4145 9.4148 9.4178 8.7558 0.5256 0.5405 0.5545 0.5483 8.9163 0.5481 8.9125 0.5476 0.5496 0.5452 8.9385 0.5427 8.9029 0.5467 8.9207 0.5483 8.9215 0.5458 0.5501 8.9295 0.5596 0.5493 8.9388 0.5553 0.5411 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 0.6820 -0.4145 -0.4148 -0.4178 -0.7558 0.4744 0.4595 0.4455 0.4517 -0.9163 0.4519 -0.9125 0.4524 0.4504 0.4548 -0.9385 0.4573 -0.9029 0.4533 -0.9207 0.4517 -0.9215 0.4542 0.4499 -0.9295 0.4404 0.4507 -0.9388 0.4447 0.4589 3.6877 0.9888 0.9839 0.9801 1.8943 0.7542 0.7751 0.8287 0.8229 1.6209 0.7917 1.6520 0.8255 0.8264 0.8002 1.6057 0.8088 1.6394 0.8191 1.6163 0.7968 1.6149 0.7959 0.8251 1.6066 0.8181 0.8254 1.6029 0.8285 0.8079 3.6877 0.9888 0.9839 0.9801 1.8943 0.7542 0.7751 0.8287 0.8229 1.6209 0.7917 1.6520 0.8255 0.8264 0.8002 1.6057 0.8088 1.6394 0.8191 1.6163 0.7968 1.6149 0.7959 0.8251 1.6066 0.8181 0.8254 1.6029 0.8285 0.8079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8690 0.9121 0.9037 0.9003 0.7463 0.1011 0.1011 0.7721 0.6865 0.1431 0.1484 0.6754 0.7636 0.6715 0.1476 0.6642 0.7326 0.1317 0.1620 0.1550 0.7046 0.6864 0.7555 0.7511 0.6772 0.1414 0.7408 0.6675 0.1573 0.6881 0.7033 0 1 0 2 0 3 0 4 4 5 4 16 4 29 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 23 11 12 11 14 11 18 12 15 13 24 15 16 17 18 19 20 21 22 21 23 21 28 24 25 24 26 26 27 27 28 27 29 -0.012983386 -1010.057210751440 4.41706 -4.02220 0.39487 12.28809 -13.60256 -1.31447 -8.46262 9.52419 1.06157 1.73514 4.41036 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:-.4245,-1.4234,.6227;-.2261,-.0751,.9858;.5473,-2.2056,1.279;-1.6894,-1.8342,1.0915;-.3208,-1.5193,-.8165;-.5449,-2.3994,-1.1366;2.5065,.7735,2.1902;2.7813,-1.0083,-1.1357;3.5001,-.6425,.8842;-2.0454,2.5426,.816;-1.3734,1.9991,1.239;1.6093,1.7028,-.6455;1.8705,.9162,-1.1764;-1.6882,2.7016,-.0839;.8783,1.3697,-.1113;2.2213,-.6857,-1.8705;1.3436,-1.0399,-1.649;3.2139,.9868,1.5729;2.7437,1.3532,.8002;3.5439,-1.5204,.4507;2.7697,-1.9813,.7907;-3.7063,.4271,.0885;-3.2964,-.3324,.5159;-3.1795,1.1913,.4021;-1.0417,2.7693,-1.7637;-.1078,2.6032,-1.5814;-1.3985,1.8844,-2.0005;-2.0962,.2727,-2.211;-2.7603,.3165,-1.4952;-1.4204,-.3217,-1.8442; 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 1060.1282800332 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 2.082e-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:-.4245,-1.4234,.6227;-.2261,-.0751,.9858;.5473,-2.2056,1.279;-1.6894,-1.8342,1.0915;-.3208,-1.5193,-.8165;-.5449,-2.3994,-1.1366;2.5065,.7735,2.1902;2.7813,-1.0083,-1.1357;3.5001,-.6425,.8842;-2.0454,2.5426,.816;-1.3734,1.9991,1.239;1.6093,1.7028,-.6455;1.8705,.9162,-1.1764;-1.6882,2.7016,-.0839;.8783,1.3697,-.1113;2.2213,-.6857,-1.8705;1.3436,-1.0399,-1.649;3.2139,.9868,1.5729;2.7437,1.3532,.8002;3.5439,-1.5204,.4507;2.7697,-1.9813,.7907;-3.7063,.4271,.0885;-3.2964,-.3324,.5159;-3.1795,1.1913,.4021;-1.0417,2.7693,-1.7637;-.1078,2.6032,-1.5814;-1.3985,1.8844,-2.0005;-2.0962,.2727,-2.211;-2.7603,.3165,-1.4952;-1.4204,-.3217,-1.8442; 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 2160 GEPOL Volume 1390.9661 GEPOL Surface-area 1010.8057 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14907782 1060.12828003 -2070.27735785 -3528.01465834 1457.73730050 -0.12176860 -2014.07553537 1003.92645755 2.00619828 60.999806988759 60.999806988759 121.999613977518 -64.214375246735 -5.520520125931 -69.734895372666 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 -681.5045 -681.3205 -681.2882 -530.1724 -530.1586 -530.0072 -529.9676 -529.9668 -529.9660 -529.8582 -529.8277 -529.8152 -191.7094 -35.3142 -34.0647 -33.9210 -30.4013 -30.2638 -30.0251 -29.9503 -29.8730 -29.8283 -29.6976 -29.4564 -29.3953 -17.0820 -15.9697 -15.8501 -15.8120 -15.7901 -15.6796 -15.6274 -15.5970 -15.5138 -15.4407 -14.9118 -14.7973 -13.1474 -12.8117 -12.6308 -12.6203 -12.5205 -12.4855 -12.3816 -12.3208 -12.2413 -12.1248 -12.0462 -11.6787 -11.6578 -11.2580 -10.7992 -10.0605 -9.9806 -9.9377 -9.8744 -9.8584 -9.8461 -9.7490 -9.7127 -9.6634 2.6130 3.7730 4.1935 4.7681 5.3299 5.4424 6.0617 6.5265 6.9711 7.4322 7.9709 8.1729 8.3357 8.5502 8.9037 9.1134 9.2458 9.3979 9.5347 9.7203 11.1230 12.8574 13.6131 14.0899 15.3069 22.2340 22.6111 23.4205 23.7165 23.9491 24.0611 24.2942 24.4242 24.5086 25.3073 25.5994 25.8854 25.9906 26.3457 26.3871 26.7106 27.1748 27.4528 27.7629 27.8773 28.1061 28.4278 28.4803 28.7559 28.9615 29.4766 29.7450 30.0240 30.5076 30.6555 30.7157 31.1412 31.4126 31.5413 31.7707 32.2601 32.5450 32.6431 32.8484 33.0730 33.2424 33.3990 33.7658 34.0514 34.1295 35.3032 35.5362 35.8711 36.6161 37.2613 37.7036 37.7896 38.8324 39.3713 39.5337 40.3585 40.7020 41.0498 41.4749 42.5248 43.4628 45.3577 46.7016 46.9304 47.2604 47.6543 48.1153 48.2073 48.2289 48.2779 48.3858 48.4051 48.4651 48.6202 48.7601 48.8001 48.9002 48.9558 48.9696 49.0601 49.1714 49.2245 49.3354 49.3459 49.4221 49.4796 49.5834 49.5964 49.7438 49.9699 50.1389 50.5113 50.8949 52.4091 52.7490 52.9923 53.8299 54.0326 54.3140 54.6738 55.2015 55.5056 56.5563 57.1992 63.5101 65.8988 66.7094 67.1448 67.3567 67.8267 68.4548 68.6127 68.8403 69.0675 69.9519 70.1911 71.9594 73.2572 73.4815 73.6062 74.2599 74.4228 74.5375 74.6741 74.7722 74.9837 84.9583 87.5987 89.1964 89.2996 270.9828 687.3194 688.2439 692.6349 693.5232 693.6450 693.7550 694.8992 695.8893 696.2817 890.4265 891.2504 898.9220 -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 0.684157 -0.415564 -0.414709 -0.418045 -0.755641 0.474688 0.459562 0.445426 0.451863 -0.916446 0.451803 -0.912581 0.452481 0.450512 0.454993 -0.938774 0.457484 -0.902927 0.453137 -0.921030 0.451573 -0.921614 0.454113 0.449973 -0.930076 0.440613 0.450574 -0.939112 0.444498 0.459069 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 4.3158 9.4156 9.4147 9.4180 8.7556 0.5253 0.5404 0.5546 0.5481 8.9164 0.5482 8.9126 0.5475 0.5495 0.5450 8.9388 0.5425 8.9029 0.5469 8.9210 0.5484 8.9216 0.5459 0.5500 8.9301 0.5594 0.5494 8.9391 0.5555 0.5409 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 0.6842 -0.4156 -0.4147 -0.4180 -0.7556 0.4747 0.4596 0.4454 0.4519 -0.9164 0.4518 -0.9126 0.4525 0.4505 0.4550 -0.9388 0.4575 -0.9029 0.4531 -0.9210 0.4516 -0.9216 0.4541 0.4500 -0.9301 0.4406 0.4506 -0.9391 0.4445 0.4591 3.6846 0.9878 0.9844 0.9799 1.8950 0.7538 0.7749 0.8288 0.8228 1.6210 0.7917 1.6528 0.8255 0.8263 0.8005 1.6056 0.8087 1.6393 0.8193 1.6161 0.7971 1.6147 0.7959 0.8251 1.6063 0.8183 0.8255 1.6027 0.8287 0.8079 3.6846 0.9878 0.9844 0.9799 1.8950 0.7538 0.7749 0.8288 0.8228 1.6210 0.7917 1.6528 0.8255 0.8263 0.8005 1.6056 0.8087 1.6393 0.8193 1.6161 0.7971 1.6147 0.7959 0.8251 1.6063 0.8183 0.8255 1.6027 0.8287 0.8079 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8664 0.9117 0.9035 0.8997 0.7459 0.1017 0.1019 0.7722 0.6863 0.1434 0.1486 0.6752 0.7638 0.6709 0.1481 0.6637 0.7313 0.1324 0.1625 0.1555 0.7040 0.6859 0.7553 0.7513 0.6767 0.1415 0.7397 0.6675 0.1575 0.6883 0.7026 0 1 0 2 0 3 0 4 4 5 4 16 4 29 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 23 11 12 11 14 11 18 12 15 13 24 15 16 17 18 19 20 21 22 21 23 21 28 24 25 24 26 26 27 27 28 27 29 -0.013007249 -1010.057330377346 4.39380 -3.99278 0.40102 12.24571 -13.57667 -1.33096 -8.42962 9.51309 1.08347 1.76243 4.47975 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:-.4198,-1.4136,.6173;-.2253,-.0626,.9844;.5603,-2.1907,1.268;-1.6814,-1.8323,1.091;-.3225,-1.5032,-.8228;-.5364,-2.3835,-1.1465;2.5195,.7879,2.2009;2.7736,-1.0058,-1.1312;3.4906,-.649,.8818;-2.0523,2.543,.8112;-1.3815,2.0063,1.2448;1.6037,1.7,-.6368;1.8622,.9191,-1.1763;-1.6854,2.6941,-.0864;.8732,1.3586,-.1063;2.2179,-.6782,-1.8667;1.3375,-1.0276,-1.644;3.2193,.9815,1.5661;2.7373,1.3452,.7986;3.5376,-1.5272,.4502;2.7621,-1.9869,.7893;-3.7041,.426,.0895;-3.2931,-.3313,.5204;-3.1775,1.1912,.4011;-1.0297,2.7545,-1.7582;-.0963,2.5783,-1.5775;-1.3923,1.8727,-1.9986;-2.1003,.2677,-2.2149;-2.7606,.3142,-1.4962;-1.4265,-.3275,-1.8446; 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 1061.6804580466 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 2.079e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.034 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:-.4198,-1.4136,.6173;-.2253,-.0626,.9844;.5603,-2.1907,1.268;-1.6814,-1.8323,1.091;-.3225,-1.5032,-.8228;-.5364,-2.3835,-1.1465;2.5195,.7879,2.2009;2.7736,-1.0058,-1.1312;3.4906,-.649,.8818;-2.0523,2.543,.8112;-1.3815,2.0063,1.2448;1.6037,1.7,-.6368;1.8622,.9191,-1.1763;-1.6854,2.6941,-.0864;.8732,1.3586,-.1063;2.2179,-.6782,-1.8667;1.3375,-1.0276,-1.644;3.2193,.9815,1.5661;2.7373,1.3452,.7986;3.5376,-1.5272,.4502;2.7621,-1.9869,.7893;-3.7041,.426,.0895;-3.2931,-.3313,.5204;-3.1775,1.1912,.4011;-1.0297,2.7545,-1.7582;-.0963,2.5783,-1.5775;-1.3923,1.8727,-1.9986;-2.1003,.2677,-2.2149;-2.7606,.3142,-1.4962;-1.4265,-.3275,-1.8446; 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 1388.9713 GEPOL Surface-area 1007.3913 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14983337 1061.68045805 -2071.83029142 -3531.11001806 1459.27972664 -0.12183735 -2014.07250934 1003.92267597 2.00620283 60.999801427105 60.999801427105 121.999602854210 -64.213846437689 -5.521048027389 -69.734894465078 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 -681.5133 -681.3334 -681.3084 -530.1722 -530.1621 -530.0088 -529.9874 -529.9604 -529.9594 -529.8540 -529.8269 -529.8102 -191.7413 -35.3132 -34.0648 -33.9340 -30.4048 -30.2641 -30.0269 -29.9586 -29.8742 -29.8213 -29.7087 -29.4535 -29.3911 -17.0994 -15.9719 -15.8449 -15.8034 -15.7855 -15.6691 -15.6160 -15.5841 -15.5053 -15.4250 -14.9148 -14.7970 -13.1607 -12.8281 -12.6425 -12.6286 -12.5290 -12.4960 -12.3958 -12.3263 -12.2457 -12.1336 -12.0498 -11.6835 -11.6636 -11.2700 -10.8136 -10.0610 -9.9797 -9.9349 -9.8708 -9.8547 -9.8450 -9.7591 -9.7118 -9.6593 2.6329 3.7889 4.2082 4.7802 5.3434 5.4390 6.0835 6.5532 6.9980 7.4563 7.9852 8.1911 8.3394 8.5641 8.9141 9.1408 9.2724 9.4137 9.5549 9.7064 11.1150 12.8212 13.5864 14.0713 15.2550 22.2017 22.5876 23.4040 23.7080 23.9428 24.0469 24.2795 24.3986 24.4894 25.2972 25.6178 25.8952 25.9845 26.3406 26.3833 26.7163 27.1978 27.4958 27.7702 27.8825 28.1372 28.4628 28.5100 28.7909 28.9891 29.5213 29.7756 30.0756 30.5477 30.6803 30.7673 31.1649 31.4471 31.5560 31.7972 32.3002 32.5525 32.6930 32.8764 33.0732 33.2728 33.4264 33.7906 34.0999 34.1466 35.3315 35.5720 35.8559 36.6036 37.2534 37.7213 37.8237 38.8253 39.4018 39.5402 40.3734 40.6937 41.0655 41.5268 42.5506 43.5480 45.3099 46.6584 46.8914 47.2884 47.6600 48.1023 48.1852 48.2217 48.2709 48.3844 48.4082 48.4437 48.6065 48.7687 48.7963 48.9015 48.9681 48.9813 49.0561 49.1685 49.2189 49.2969 49.3419 49.4042 49.4607 49.5567 49.5884 49.7431 49.9533 50.1237 50.5239 50.8902 52.3980 52.7504 53.0390 53.8597 54.0420 54.3347 54.6691 55.2064 55.5392 56.5621 57.1751 63.4714 65.8371 66.7412 67.1862 67.3543 67.8281 68.5156 68.6962 68.9084 69.1048 70.0106 70.2669 71.9377 73.2612 73.4957 73.6404 74.2793 74.4567 74.5674 74.7303 74.7936 75.0350 84.9486 87.5482 89.1167 89.2720 270.9147 687.3513 688.2933 692.6977 693.6013 693.7097 693.8142 694.9573 695.9733 696.3395 890.3589 891.2193 898.8683 -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 0.687542 -0.417338 -0.414282 -0.418201 -0.755315 0.475454 0.459484 0.445099 0.451881 -0.916586 0.451776 -0.912659 0.452743 0.450724 0.455429 -0.939348 0.457919 -0.903418 0.453366 -0.921788 0.451512 -0.921973 0.453914 0.450128 -0.930913 0.440692 0.450304 -0.939813 0.444175 0.459490 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 4.3125 9.4173 9.4143 9.4182 8.7553 0.5245 0.5405 0.5549 0.5481 8.9166 0.5482 8.9127 0.5473 0.5493 0.5446 8.9393 0.5421 8.9034 0.5466 8.9218 0.5485 8.9220 0.5461 0.5499 8.9309 0.5593 0.5497 8.9398 0.5558 0.5405 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 0.6875 -0.4173 -0.4143 -0.4182 -0.7553 0.4755 0.4595 0.4451 0.4519 -0.9166 0.4518 -0.9127 0.4527 0.4507 0.4554 -0.9393 0.4579 -0.9034 0.4534 -0.9218 0.4515 -0.9220 0.4539 0.4501 -0.9309 0.4407 0.4503 -0.9398 0.4442 0.4595 3.6797 0.9862 0.9857 0.9799 1.8963 0.7531 0.7748 0.8293 0.8229 1.6213 0.7916 1.6546 0.8252 0.8262 0.8008 1.6053 0.8083 1.6388 0.8192 1.6154 0.7977 1.6143 0.7960 0.8250 1.6058 0.8189 0.8257 1.6024 0.8290 0.8077 3.6797 0.9862 0.9857 0.9799 1.8963 0.7531 0.7748 0.8293 0.8229 1.6213 0.7916 1.6546 0.8252 0.8262 0.8008 1.6053 0.8083 1.6388 0.8192 1.6154 0.7977 1.6143 0.7960 0.8250 1.6058 0.8189 0.8257 1.6024 0.8290 0.8077 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8620 0.9110 0.9036 0.8983 0.7452 0.1029 0.1035 0.7726 0.6862 0.1440 0.1491 0.6747 0.7640 0.6698 0.1492 0.6629 0.7290 0.1337 0.1633 0.1565 0.7024 0.6844 0.7543 0.7517 0.6757 0.1414 0.7376 0.6673 0.1581 0.6888 0.7010 0 1 0 2 0 3 0 4 4 5 4 16 4 29 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 23 11 12 11 14 11 18 12 15 13 24 15 16 17 18 19 20 21 22 21 23 21 28 24 25 24 26 26 27 27 28 27 29 -0.013057160 -1010.057376915899 4.33597 -3.94487 0.39109 12.16119 -13.50788 -1.34669 -8.37534 9.48185 1.10651 1.78631 4.54043 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:-.4176,-1.406,.6138;-.2284,-.054,.983;.5669,-2.179,1.2625;-1.6766,-1.8302,1.0891;-.3228,-1.4925,-.8263;-.5298,-2.3741,-1.1522;2.5277,.7937,2.2034;2.7697,-1.0035,-1.132;3.4873,-.6529,.8822;-2.0567,2.5441,.8073;-1.3872,2.0119,1.2485;1.5965,1.6998,-.6308;1.8648,.9207,-1.1692;-1.684,2.6901,-.0894;.8717,1.3487,-.0982;2.2137,-.6732,-1.8665;1.3328,-1.0212,-1.6426;3.2231,.9806,1.5628;2.7368,1.3414,.7962;3.5324,-1.5305,.4482;2.7558,-1.9892,.7863;-3.7036,.4253,.0911;-3.2908,-.3306,.5224;-3.177,1.1919,.4004;-1.0207,2.7429,-1.756;-.0891,2.5618,-1.5695;-1.3866,1.8624,-1.997;-2.1042,.2631,-2.2171;-2.7643,.3112,-1.4981;-1.4306,-.3317,-1.8444; 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 1062.7592880689 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 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.058 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:-.4176,-1.406,.6138;-.2284,-.054,.983;.5669,-2.179,1.2625;-1.6766,-1.8302,1.0891;-.3228,-1.4925,-.8263;-.5298,-2.3741,-1.1522;2.5277,.7937,2.2034;2.7697,-1.0035,-1.132;3.4873,-.6529,.8822;-2.0567,2.5441,.8073;-1.3872,2.0119,1.2485;1.5965,1.6998,-.6308;1.8648,.9207,-1.1692;-1.684,2.6901,-.0894;.8717,1.3487,-.0982;2.2137,-.6732,-1.8665;1.3328,-1.0212,-1.6426;3.2231,.9806,1.5628;2.7368,1.3414,.7962;3.5324,-1.5305,.4482;2.7558,-1.9892,.7863;-3.7036,.4253,.0911;-3.2908,-.3306,.5224;-3.177,1.1919,.4004;-1.0207,2.7429,-1.756;-.0891,2.5618,-1.5695;-1.3866,1.8624,-1.997;-2.1042,.2631,-2.2171;-2.7643,.3112,-1.4981;-1.4306,-.3317,-1.8444; 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 2150 GEPOL Volume 1387.6586 GEPOL Surface-area 1005.1150 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15034891 1062.75928807 -2072.90963698 -3533.26344556 1460.35380857 -0.12187428 -2014.06981540 1003.91946649 2.00620656 60.999808120147 60.999808120147 121.999616240293 -64.213499643863 -5.521409193609 -69.734908837473 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 -681.5199 -681.3355 -681.3239 -530.1841 -530.1520 -530.0116 -530.0064 -529.9585 -529.9538 -529.8424 -529.8215 -529.8022 -191.7486 -35.3193 -34.0696 -33.9428 -30.4063 -30.2598 -30.0272 -29.9621 -29.8711 -29.8135 -29.7123 -29.4498 -29.3831 -17.1113 -15.9770 -15.8428 -15.8055 -15.7823 -15.6648 -15.6113 -15.5791 -15.5035 -15.4195 -14.9201 -14.8002 -13.1690 -12.8402 -12.6423 -12.6289 -12.5337 -12.5018 -12.4018 -12.3256 -12.2470 -12.1331 -12.0493 -11.6865 -11.6658 -11.2762 -10.8220 -10.0580 -9.9805 -9.9310 -9.8675 -9.8497 -9.8440 -9.7649 -9.7110 -9.6545 2.6462 3.7972 4.2169 4.7965 5.3505 5.4427 6.0942 6.5772 7.0084 7.4696 7.9875 8.2011 8.3431 8.5746 8.9156 9.1498 9.2862 9.4178 9.5645 9.7047 11.1217 12.8127 13.5826 14.0728 15.2444 22.1946 22.5819 23.3954 23.7086 23.9442 24.0484 24.2738 24.3825 24.4879 25.2948 25.6296 25.8955 25.9823 26.3398 26.3844 26.7209 27.2054 27.5148 27.7705 27.8818 28.1469 28.4753 28.5224 28.8184 28.9976 29.5356 29.7932 30.1031 30.5661 30.6946 30.7992 31.1804 31.4677 31.5613 31.8152 32.3207 32.5531 32.7199 32.8930 33.0731 33.2865 33.4448 33.7992 34.1198 34.1684 35.3461 35.6009 35.8650 36.6026 37.2623 37.7260 37.8652 38.8182 39.4305 39.5657 40.3665 40.6855 41.0788 41.5605 42.5767 43.6227 45.2955 46.6559 46.8878 47.3082 47.6651 48.0977 48.1776 48.2262 48.2735 48.3890 48.4137 48.4432 48.6090 48.7712 48.7965 48.9042 48.9723 48.9883 49.0579 49.1684 49.2123 49.2906 49.3438 49.4022 49.4575 49.5577 49.5874 49.7480 49.9464 50.1209 50.5261 50.9032 52.3920 52.7594 53.0764 53.8747 54.0608 54.3529 54.6594 55.2119 55.5524 56.5709 57.1592 63.4705 65.8129 66.7645 67.2237 67.3534 67.8283 68.5601 68.7214 68.9545 69.1242 70.0330 70.2999 71.9414 73.3097 73.4919 73.6541 74.2839 74.4651 74.5845 74.7374 74.8111 75.0224 84.9656 87.5477 89.1118 89.2695 270.9136 687.3757 688.3300 692.7139 693.6428 693.7393 693.8463 694.9951 696.0036 696.3649 890.3430 891.2175 898.8608 -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 0.688759 -0.417696 -0.413935 -0.417830 -0.755482 0.476011 0.459370 0.445010 0.451807 -0.916581 0.451762 -0.913173 0.452901 0.450746 0.455867 -0.939476 0.458131 -0.903257 0.453301 -0.922154 0.451570 -0.922262 0.453806 0.450138 -0.931847 0.440901 0.449972 -0.940102 0.443939 0.459801 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 4.3112 9.4177 9.4139 9.4178 8.7555 0.5240 0.5406 0.5550 0.5482 8.9166 0.5482 8.9132 0.5471 0.5493 0.5441 8.9395 0.5419 8.9033 0.5467 8.9222 0.5484 8.9223 0.5462 0.5499 8.9318 0.5591 0.5500 8.9401 0.5561 0.5402 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 0.6888 -0.4177 -0.4139 -0.4178 -0.7555 0.4760 0.4594 0.4450 0.4518 -0.9166 0.4518 -0.9132 0.4529 0.4507 0.4559 -0.9395 0.4581 -0.9033 0.4533 -0.9222 0.4516 -0.9223 0.4538 0.4501 -0.9318 0.4409 0.4500 -0.9401 0.4439 0.4598 3.6779 0.9861 0.9865 0.9804 1.8967 0.7526 0.7748 0.8293 0.8229 1.6215 0.7916 1.6552 0.8251 0.8263 0.8009 1.6055 0.8082 1.6389 0.8193 1.6151 0.7980 1.6139 0.7961 0.8251 1.6050 0.8194 0.8261 1.6023 0.8292 0.8075 3.6779 0.9861 0.9865 0.9804 1.8967 0.7526 0.7748 0.8293 0.8229 1.6215 0.7916 1.6552 0.8251 0.8263 0.8009 1.6055 0.8082 1.6389 0.8193 1.6151 0.7980 1.6139 0.7961 0.8251 1.6050 0.8194 0.8261 1.6023 0.8292 0.8075 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8600 0.9107 0.9042 0.8972 0.7446 0.1037 0.1045 0.7728 0.6862 0.1441 0.1491 0.6748 0.7641 0.6692 0.1498 0.6621 0.7271 0.1339 0.1639 0.1571 0.7016 0.6841 0.7536 0.7518 0.6751 0.1413 0.7357 0.6672 0.1585 0.6891 0.6999 0 1 0 2 0 3 0 4 4 5 4 16 4 29 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 23 11 12 11 14 11 18 12 15 13 24 15 16 17 18 19 20 21 22 21 23 21 28 24 25 24 26 26 27 27 28 27 29 -0.013089768 -1010.057389761749 4.32776 -3.91813 0.40963 12.08829 -13.45924 -1.37095 -8.33370 9.46624 1.13254 1.82481 4.63831 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:-.4175,-1.4003,.612;-.2313,-.0483,.9811;.5672,-2.1714,1.2619;-1.6757,-1.8257,1.0859;-.3211,-1.4869,-.8277;-.5252,-2.3693,-1.1545;2.5323,.7921,2.2027;2.7688,-1.0018,-1.1343;3.4879,-.6543,.8812;-2.0591,2.5455,.8054;-1.3905,2.0145,1.2493;1.5979,1.6977,-.6242;1.8605,.919,-1.1668;-1.6858,2.6888,-.0916;.8737,1.3484,-.09;2.2122,-.6705,-1.8681;1.331,-1.0175,-1.6443;3.2272,.9799,1.5639;2.7425,1.3431,.7977;3.5296,-1.532,.4463;2.7511,-1.9885,.7829;-3.7043,.4254,.0921;-3.2905,-.3305,.5223;-3.1773,1.1926,.4002;-1.0161,2.7338,-1.7538;-.0854,2.5525,-1.5635;-1.3828,1.8539,-1.9955;-2.1075,.2584,-2.2183;-2.7687,.3078,-1.5;-1.4336,-.3358,-1.8445; 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 1063.3516462390 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 2.065e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.068 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:-.4175,-1.4003,.612;-.2313,-.0483,.9811;.5672,-2.1714,1.2619;-1.6757,-1.8257,1.0859;-.3211,-1.4869,-.8277;-.5252,-2.3693,-1.1545;2.5323,.7921,2.2027;2.7688,-1.0018,-1.1343;3.4879,-.6543,.8812;-2.0591,2.5455,.8054;-1.3905,2.0145,1.2493;1.5979,1.6977,-.6242;1.8605,.919,-1.1668;-1.6858,2.6888,-.0916;.8737,1.3484,-.09;2.2122,-.6705,-1.8681;1.331,-1.0175,-1.6443;3.2272,.9799,1.5639;2.7425,1.3431,.7977;3.5296,-1.532,.4463;2.7511,-1.9885,.7829;-3.7043,.4254,.0921;-3.2905,-.3305,.5223;-3.1773,1.1926,.4002;-1.0161,2.7338,-1.7538;-.0854,2.5525,-1.5635;-1.3828,1.8539,-1.9955;-2.1075,.2584,-2.2183;-2.7687,.3078,-1.5;-1.4336,-.3358,-1.8445; 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 2149 GEPOL Volume 1386.7758 GEPOL Surface-area 1003.8400 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.15065245 1063.35164624 -2073.50229869 -3534.44929573 1460.94699704 -0.12177553 -2014.07767495 1003.92702250 2.00619929 60.999811227611 60.999811227611 121.999622455221 -64.214097654251 -5.521666811730 -69.735764465982 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 -681.5291 -681.3433 -681.3282 -530.1815 -530.1646 -530.0090 -530.0067 -529.9565 -529.9506 -529.8455 -529.8235 -529.7994 -191.7508 -35.3303 -34.0782 -33.9507 -30.4110 -30.2588 -30.0306 -29.9619 -29.8709 -29.8108 -29.7118 -29.4485 -29.3788 -17.1183 -15.9800 -15.8503 -15.8144 -15.7849 -15.6667 -15.6132 -15.5823 -15.5070 -15.4246 -14.9275 -14.8070 -13.1724 -12.8454 -12.6438 -12.6324 -12.5368 -12.5003 -12.4029 -12.3251 -12.2485 -12.1329 -12.0488 -11.6890 -11.6673 -11.2799 -10.8222 -10.0613 -9.9814 -9.9291 -9.8671 -9.8479 -9.8434 -9.7648 -9.7096 -9.6524 2.6527 3.8021 4.2205 4.8033 5.3532 5.4487 6.1031 6.5861 7.0156 7.4767 7.9892 8.2066 8.3478 8.5794 8.9159 9.1574 9.2879 9.4193 9.5705 9.7098 11.1258 12.8168 13.5846 14.0809 15.2509 22.1913 22.5803 23.3975 23.7164 23.9551 24.0507 24.2758 24.3789 24.4930 25.2923 25.6237 25.8854 25.9783 26.3421 26.3816 26.7244 27.2036 27.5097 27.7635 27.8783 28.1463 28.4801 28.5263 28.8176 28.9956 29.5356 29.8029 30.1189 30.5712 30.7020 30.8030 31.1800 31.4757 31.5615 31.8228 32.3257 32.5535 32.7298 32.8952 33.0703 33.2907 33.4645 33.7996 34.1275 34.1772 35.3512 35.6126 35.8771 36.6079 37.2747 37.7326 37.8956 38.8251 39.4471 39.5755 40.3649 40.6866 41.0816 41.5798 42.5983 43.6484 45.2977 46.6743 46.9024 47.3186 47.6679 48.0998 48.1809 48.2234 48.2755 48.3941 48.4191 48.4495 48.6146 48.7677 48.7943 48.9032 48.9730 48.9889 49.0550 49.1714 49.2142 49.3034 49.3462 49.3998 49.4612 49.5542 49.5880 49.7536 49.9471 50.1227 50.5290 50.8975 52.3930 52.7631 53.0946 53.8800 54.0609 54.3540 54.6599 55.2015 55.5414 56.5779 57.1598 63.4853 65.8175 66.7756 67.2363 67.3546 67.8367 68.5884 68.7347 68.9765 69.1346 70.0360 70.3149 71.9538 73.3260 73.4934 73.6688 74.2910 74.4651 74.5938 74.7569 74.8121 75.0463 84.9877 87.5669 89.1371 89.2794 270.9404 687.3902 688.3419 692.7072 693.6483 693.7474 693.8460 695.0177 696.0145 696.3705 890.3523 891.2293 898.8736 -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 0.688058 -0.417355 -0.413599 -0.417365 -0.755180 0.476107 0.459369 0.445001 0.451781 -0.916731 0.451756 -0.913223 0.452910 0.450817 0.455907 -0.939562 0.458237 -0.903553 0.453431 -0.922224 0.451599 -0.922458 0.453767 0.450121 -0.932026 0.440911 0.449948 -0.940275 0.443887 0.459945 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 4.3119 9.4174 9.4136 9.4174 8.7552 0.5239 0.5406 0.5550 0.5482 8.9167 0.5482 8.9132 0.5471 0.5492 0.5441 8.9396 0.5418 8.9036 0.5466 8.9222 0.5484 8.9225 0.5462 0.5499 8.9320 0.5591 0.5501 8.9403 0.5561 0.5401 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 0.6881 -0.4174 -0.4136 -0.4174 -0.7552 0.4761 0.4594 0.4450 0.4518 -0.9167 0.4518 -0.9132 0.4529 0.4508 0.4559 -0.9396 0.4582 -0.9036 0.4534 -0.9222 0.4516 -0.9225 0.4538 0.4501 -0.9320 0.4409 0.4499 -0.9403 0.4439 0.4599 3.6787 0.9867 0.9870 0.9809 1.8973 0.7525 0.7748 0.8293 0.8229 1.6214 0.7916 1.6555 0.8250 0.8262 0.8010 1.6055 0.8082 1.6385 0.8192 1.6151 0.7981 1.6136 0.7962 0.8251 1.6049 0.8196 0.8262 1.6021 0.8292 0.8074 3.6787 0.9867 0.9870 0.9809 1.8973 0.7525 0.7748 0.8293 0.8229 1.6214 0.7916 1.6555 0.8250 0.8262 0.8010 1.6055 0.8082 1.6385 0.8192 1.6151 0.7981 1.6136 0.7962 0.8251 1.6049 0.8196 0.8262 1.6021 0.8292 0.8074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8600 0.9109 0.9046 0.8970 0.7445 0.1041 0.1050 0.7728 0.6862 0.1440 0.1489 0.6749 0.7641 0.6688 0.1500 0.6617 0.7266 0.1341 0.1642 0.1575 0.7011 0.6839 0.7533 0.7516 0.6749 0.1412 0.7352 0.6671 0.1587 0.6893 0.6993 0 1 0 2 0 3 0 4 4 5 4 16 4 29 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 23 11 12 11 14 11 18 12 15 13 24 15 16 17 18 19 20 21 22 21 23 21 28 24 25 24 26 26 27 27 28 27 29 -0.013104764 -1010.057454933160 4.33078 -3.91964 0.41114 12.03892 -13.41511 -1.37620 -8.31875 9.45178 1.13302 1.82940 4.64995 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:-.4177,-1.3911,.6094;-.2324,-.0398,.9781;.566,-2.1619,1.2598;-1.6752,-1.8159,1.0826;-.3197,-1.4784,-.8301;-.5217,-2.3614,-1.1574;2.5469,.7959,2.21;2.7676,-1,-1.139;3.487,-.6555,.876;-2.0643,2.5472,.8012;-1.3987,2.0183,1.2519;1.5965,1.6964,-.6146;1.8636,.9195,-1.1589;-1.685,2.6882,-.094;.8763,1.342,-.0782;2.2104,-.6641,-1.8705;1.3283,-1.0097,-1.6481;3.2362,.9785,1.5635;2.7473,1.3429,.8009;3.526,-1.5339,.4418;2.7467,-1.9891,.7782;-3.7068,.426,.0913;-3.2931,-.3296,.5219;-3.1805,1.1943,.3987;-1.0083,2.7184,-1.7491;-.0787,2.5336,-1.5559;-1.3805,1.8411,-1.9917;-2.1132,.2503,-2.2207;-2.7752,.3018,-1.5031;-1.4385,-.3433,-1.8466; 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 1064.1942936489 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 2.057e-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 0.024 sec Total time needed 0.036 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:-.4177,-1.3911,.6094;-.2324,-.0398,.9781;.566,-2.1619,1.2598;-1.6752,-1.8159,1.0826;-.3197,-1.4784,-.8301;-.5217,-2.3614,-1.1574;2.5469,.7959,2.21;2.7676,-1,-1.139;3.487,-.6555,.876;-2.0643,2.5472,.8012;-1.3987,2.0183,1.2519;1.5965,1.6964,-.6146;1.8636,.9195,-1.1589;-1.685,2.6882,-.094;.8763,1.342,-.0782;2.2104,-.6641,-1.8705;1.3283,-1.0097,-1.6481;3.2362,.9785,1.5635;2.7473,1.3429,.8009;3.526,-1.5339,.4418;2.7467,-1.9891,.7782;-3.7068,.426,.0913;-3.2931,-.3296,.5219;-3.1805,1.1943,.3987;-1.0083,2.7184,-1.7491;-.0787,2.5336,-1.5559;-1.3805,1.8411,-1.9917;-2.1132,.2503,-2.2207;-2.7752,.3018,-1.5031;-1.4385,-.3433,-1.8466; 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 2146 GEPOL Volume 1385.4397 GEPOL Surface-area 1001.9798 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15098830 1064.19429365 -2074.34528195 -3536.15149183 1461.80620988 -0.12174366 -2014.08022116 1003.92923286 2.00619740 60.999820156808 60.999820156808 121.999640313616 -64.214869283035 -5.522074845202 -69.736944128237 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5361 -681.3426 -681.3278 -530.1803 -530.1419 -530.0184 -529.9996 -529.9576 -529.9468 -529.8343 -529.8226 -529.7965 -191.7465 -35.3438 -34.0899 -33.9563 -30.4069 -30.2539 -30.0257 -29.9621 -29.8670 -29.8039 -29.7097 -29.4453 -29.3707 -17.1281 -15.9860 -15.8517 -15.8181 -15.7861 -15.6683 -15.6167 -15.5857 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0.443879 0.460282 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 4.3130 9.4164 9.4131 9.4163 8.7553 0.5237 0.5406 0.5549 0.5483 8.9171 0.5482 8.9139 0.5471 0.5489 0.5436 8.9396 0.5414 8.9036 0.5464 8.9225 0.5482 8.9229 0.5463 0.5499 8.9329 0.5589 0.5503 8.9407 0.5561 0.5397 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 0.6870 -0.4164 -0.4131 -0.4163 -0.7553 0.4763 0.4594 0.4451 0.4517 -0.9171 0.4518 -0.9139 0.4529 0.4511 0.4564 -0.9396 0.4586 -0.9036 0.4536 -0.9225 0.4518 -0.9229 0.4537 0.4501 -0.9329 0.4411 0.4497 -0.9407 0.4439 0.4603 3.6800 0.9882 0.9875 0.9822 1.8974 0.7523 0.7747 0.8292 0.8231 1.6212 0.7915 1.6556 0.8251 0.8260 0.8011 1.6058 0.8080 1.6385 0.8190 1.6147 0.7981 1.6130 0.7963 0.8253 1.6040 0.8200 0.8266 1.6018 0.8292 0.8073 3.6800 0.9882 0.9875 0.9822 1.8974 0.7523 0.7747 0.8292 0.8231 1.6212 0.7915 1.6556 0.8251 0.8260 0.8011 1.6058 0.8080 1.6385 0.8190 1.6147 0.7981 1.6130 0.7963 0.8253 1.6040 0.8200 0.8266 1.6018 0.8292 0.8073 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8599 0.9113 0.9058 0.8958 0.7442 0.1044 0.1060 0.7729 0.6862 0.1439 0.1490 0.6749 0.7641 0.6679 0.1505 0.6608 0.7247 0.1341 0.1651 0.1582 0.7005 0.6837 0.7530 0.7514 0.6746 0.1410 0.7334 0.6669 0.1592 0.6894 0.6980 0 1 0 2 0 3 0 4 4 5 4 16 4 29 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 23 11 12 11 14 11 18 12 15 13 24 15 16 17 18 19 20 21 22 21 23 21 28 24 25 24 26 26 27 27 28 27 29 -0.013123709 -1010.057414436404 4.33954 -3.91806 0.42148 11.95828 -13.34954 -1.39126 -8.28463 9.43970 1.15507 1.85673 4.71942 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:-.4199,-1.3812,.6073;-.2399,-.03,.9763;.5658,-2.1491,1.2577;-1.6757,-1.8102,1.0794;-.3201,-1.4683,-.8326;-.5157,-2.3527,-1.16;2.5672,.7984,2.219;2.7669,-.9952,-1.1458;3.4886,-.6586,.8738;-2.072,2.5514,.7948;-1.4104,2.0271,1.257;1.6004,1.6955,-.6031;1.865,.921,-1.1525;-1.6856,2.6823,-.0995;.887,1.3369,-.06;2.209,-.6555,-1.8747;1.3262,-.9998,-1.6523;3.2514,.9764,1.5653;2.7584,1.3412,.8055;3.5221,-1.5346,.4347;2.7403,-1.9877,.768;-3.7136,.4283,.0904;-3.2969,-.3263,.5199;-3.186,1.1978,.3928;-.9999,2.6983,-1.7455;-.0729,2.51,-1.5418;-1.3764,1.8231,-1.9887;-2.1229,.2387,-2.2239;-2.784,.2961,-1.5061;-1.4473,-.3526,-1.8476; 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 1064.6550955150 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 2.052e-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 0.038 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:-.4199,-1.3812,.6073;-.2399,-.03,.9763;.5658,-2.1491,1.2577;-1.6757,-1.8102,1.0794;-.3201,-1.4683,-.8326;-.5157,-2.3527,-1.16;2.5672,.7984,2.219;2.7669,-.9952,-1.1458;3.4886,-.6586,.8738;-2.072,2.5514,.7948;-1.4104,2.0271,1.257;1.6004,1.6955,-.6031;1.865,.921,-1.1525;-1.6856,2.6823,-.0995;.887,1.3369,-.06;2.209,-.6555,-1.8747;1.3262,-.9998,-1.6523;3.2514,.9764,1.5653;2.7584,1.3412,.8055;3.5221,-1.5346,.4347;2.7403,-1.9877,.768;-3.7136,.4283,.0904;-3.2969,-.3263,.5199;-3.186,1.1978,.3928;-.9999,2.6983,-1.7455;-.0729,2.51,-1.5418;-1.3764,1.8231,-1.9887;-2.1229,.2387,-2.2239;-2.784,.2961,-1.5061;-1.4473,-.3526,-1.8476; 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 2143 GEPOL Volume 1384.5494 GEPOL Surface-area 1000.3273 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15126670 1064.65509552 -2074.80636221 -3537.06849846 1462.26213625 -0.12193508 -2014.08114551 1003.92987882 2.00619703 60.999838066558 60.999838066558 121.999676133116 -64.215086644201 -5.522343777259 -69.737430421460 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5434 -681.3464 -681.3310 -530.1822 -530.1455 -530.0234 -529.9980 -529.9551 -529.9447 -529.8310 -529.8252 -529.7929 -191.7496 -35.3547 -34.1006 -33.9627 -30.4076 -30.2507 -30.0253 -29.9637 -29.8652 -29.8003 -29.7071 -29.4453 -29.3647 -17.1360 -15.9893 -15.8576 -15.8204 -15.7892 -15.6668 -15.6210 -15.5889 -15.5176 -15.4386 -14.9425 -14.8233 -13.1802 -12.8612 -12.6365 -12.6284 -12.5437 -12.4956 -12.4067 -12.3157 -12.2420 -12.1281 -12.0418 -11.6954 -11.6693 -11.2861 -10.8250 -10.0563 -9.9727 -9.9201 -9.8682 -9.8414 -9.8380 -9.7647 -9.7081 -9.6466 2.6760 3.8081 4.2330 4.8270 5.3672 5.4408 6.1184 6.6211 7.0396 7.4864 7.9895 8.2270 8.3541 8.6090 8.9142 9.1793 9.3086 9.4344 9.5964 9.7175 11.1351 12.8173 13.5871 14.0943 15.2624 22.1921 22.5798 23.3984 23.7431 23.9847 24.0577 24.2740 24.3618 24.5036 25.2896 25.6341 25.8679 25.9641 26.3347 26.3752 26.7331 27.2057 27.4994 27.7441 27.8660 28.1487 28.4827 28.5399 28.8319 28.9871 29.5404 29.8362 30.1576 30.5943 30.7274 30.8334 31.1856 31.5202 31.5662 31.8546 32.3534 32.5606 32.7745 32.8984 33.0690 33.3012 33.4973 33.8136 34.1374 34.1953 35.3489 35.6334 35.8815 36.6193 37.2916 37.7431 37.9948 38.8062 39.5048 39.6549 40.3493 40.6399 41.1026 41.6207 42.6482 43.7516 45.3094 46.7094 46.9360 47.3577 47.6849 48.1005 48.1889 48.2412 48.2888 48.4099 48.4294 48.4707 48.6370 48.7767 48.7907 48.9092 48.9786 48.9911 49.0573 49.1734 49.2193 49.3290 49.3548 49.4061 49.4716 49.5594 49.5931 49.7616 49.9449 50.1138 50.5400 50.8874 52.3900 52.7707 53.1574 53.8938 54.0965 54.3678 54.6587 55.1741 55.5258 56.5839 57.1537 63.4795 65.8331 66.8213 67.2904 67.3812 67.8726 68.6723 68.7599 69.0500 69.1809 70.0313 70.3627 71.9629 73.3623 73.5116 73.7167 74.2892 74.5289 74.6575 74.7720 74.8761 75.0711 85.0238 87.6210 89.2004 89.3044 271.0044 687.4325 688.3896 692.7076 693.6956 693.7956 693.8971 695.0642 696.0539 696.3986 890.3857 891.2573 898.9076 -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 0.686942 -0.415655 -0.412886 -0.415730 -0.755705 0.476470 0.459553 0.445199 0.451531 -0.917579 0.451732 -0.914246 0.452909 0.451281 0.456898 -0.939481 0.458670 -0.903770 0.453808 -0.922683 0.451852 -0.923128 0.453684 0.450022 -0.933542 0.441270 0.449506 -0.941246 0.443696 0.460628 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 4.3131 9.4157 9.4129 9.4157 8.7557 0.5235 0.5404 0.5548 0.5485 8.9176 0.5483 8.9142 0.5471 0.5487 0.5431 8.9395 0.5413 8.9038 0.5462 8.9227 0.5481 8.9231 0.5463 0.5500 8.9335 0.5587 0.5505 8.9412 0.5563 0.5394 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 0.6869 -0.4157 -0.4129 -0.4157 -0.7557 0.4765 0.4596 0.4452 0.4515 -0.9176 0.4517 -0.9142 0.4529 0.4513 0.4569 -0.9395 0.4587 -0.9038 0.4538 -0.9227 0.4519 -0.9231 0.4537 0.4500 -0.9335 0.4413 0.4495 -0.9412 0.4437 0.4606 3.6800 0.9894 0.9878 0.9829 1.8973 0.7522 0.7745 0.8291 0.8232 1.6206 0.7914 1.6560 0.8251 0.8259 0.8009 1.6062 0.8079 1.6383 0.8189 1.6144 0.7982 1.6126 0.7964 0.8255 1.6034 0.8205 0.8269 1.6013 0.8294 0.8072 3.6800 0.9894 0.9878 0.9829 1.8973 0.7522 0.7745 0.8291 0.8232 1.6206 0.7914 1.6560 0.8251 0.8259 0.8009 1.6062 0.8079 1.6383 0.8189 1.6144 0.7982 1.6126 0.7964 0.8255 1.6034 0.8205 0.8269 1.6013 0.8294 0.8072 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8602 0.9112 0.9066 0.8944 0.7440 0.1046 0.1073 0.7729 0.6861 0.1439 0.1490 0.6751 0.7645 0.6666 0.1509 0.6601 0.7233 0.1339 0.1658 0.1594 0.7003 0.6835 0.7526 0.7515 0.6743 0.1408 0.7315 0.6667 0.1596 0.6898 0.6966 0 1 0 2 0 3 0 4 4 5 4 16 4 29 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 23 11 12 11 14 11 18 12 15 13 24 15 16 17 18 19 20 21 22 21 23 21 28 24 25 24 26 26 27 27 28 27 29 -0.013135960 -1010.057428962544 4.37170 -3.92769 0.44401 11.87329 -13.27930 -1.40601 -8.24638 9.43266 1.18628 1.89242 4.81016 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:-.4199,-1.3812,.6073;-.2399,-.03,.9763;.5658,-2.1491,1.2577;-1.6757,-1.8102,1.0794;-.3201,-1.4683,-.8326;-.5157,-2.3527,-1.16;2.5672,.7984,2.219;2.7669,-.9952,-1.1458;3.4886,-.6586,.8738;-2.072,2.5514,.7948;-1.4104,2.0271,1.257;1.6004,1.6955,-.6031;1.865,.921,-1.1525;-1.6856,2.6823,-.0995;.887,1.3369,-.06;2.209,-.6555,-1.8747;1.3262,-.9998,-1.6523;3.2514,.9764,1.5653;2.7584,1.3412,.8055;3.5221,-1.5346,.4347;2.7403,-1.9877,.768;-3.7136,.4283,.0904;-3.2969,-.3263,.5199;-3.186,1.1978,.3928;-.9999,2.6983,-1.7455;-.0729,2.51,-1.5418;-1.3764,1.8231,-1.9887;-2.1229,.2387,-2.2239;-2.784,.2961,-1.5061;-1.4473,-.3526,-1.8476; 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 1064.6550955150 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 2.052e-02 Time for diagonalization 0.027 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 0.047 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:-.4199,-1.3812,.6073;-.2399,-.03,.9763;.5658,-2.1491,1.2577;-1.6757,-1.8102,1.0794;-.3201,-1.4683,-.8326;-.5157,-2.3527,-1.16;2.5672,.7984,2.219;2.7669,-.9952,-1.1458;3.4886,-.6586,.8738;-2.072,2.5514,.7948;-1.4104,2.0271,1.257;1.6004,1.6955,-.6031;1.865,.921,-1.1525;-1.6856,2.6823,-.0995;.887,1.3369,-.06;2.209,-.6555,-1.8747;1.3262,-.9998,-1.6523;3.2514,.9764,1.5653;2.7584,1.3412,.8055;3.5221,-1.5346,.4347;2.7403,-1.9877,.768;-3.7136,.4283,.0904;-3.2969,-.3263,.5199;-3.186,1.1978,.3928;-.9999,2.6983,-1.7455;-.0729,2.51,-1.5418;-1.3764,1.8231,-1.9887;-2.1229,.2387,-2.2239;-2.784,.2961,-1.5061;-1.4473,-.3526,-1.8476; 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 2143 GEPOL Volume 1384.5494 GEPOL Surface-area 1000.3273 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15126122 1064.65509552 -2074.80635673 -3537.06814281 1462.26178608 -0.12193468 -2014.08083316 1003.92957194 2.00619734 60.999838067189 60.999838067189 121.999676134378 -64.215076620226 -5.522343299138 -69.737419919364 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5465 -681.3469 -681.3320 -530.1838 -530.1424 -530.0225 -529.9920 -529.9569 -529.9435 -529.8332 -529.8253 -529.7912 -191.7494 -35.3553 -34.1015 -33.9630 -30.4075 -30.2498 -30.0250 -29.9637 -29.8645 -29.8003 -29.7065 -29.4454 -29.3643 -17.1363 -15.9894 -15.8575 -15.8201 -15.7887 -15.6660 -15.6209 -15.5889 -15.5176 -15.4387 -14.9428 -14.8238 -13.1802 -12.8617 -12.6365 -12.6286 -12.5441 -12.4955 -12.4066 -12.3152 -12.2420 -12.1279 -12.0418 -11.6961 -11.6696 -11.2867 -10.8249 -10.0562 -9.9723 -9.9187 -9.8685 -9.8406 -9.8378 -9.7645 -9.7083 -9.6463 2.6760 3.8082 4.2331 4.8270 5.3673 5.4410 6.1184 6.6210 7.0396 7.4864 7.9897 8.2271 8.3540 8.6091 8.9144 9.1794 9.3085 9.4343 9.5965 9.7175 11.1351 12.8172 13.5871 14.0943 15.2623 22.1921 22.5800 23.3985 23.7433 23.9846 24.0578 24.2741 24.3619 24.5036 25.2901 25.6342 25.8681 25.9643 26.3347 26.3754 26.7331 27.2059 27.4994 27.7445 27.8659 28.1488 28.4827 28.5400 28.8322 28.9872 29.5405 29.8363 30.1577 30.5948 30.7272 30.8334 31.1856 31.5204 31.5662 31.8547 32.3533 32.5606 32.7743 32.8984 33.0689 33.3016 33.4972 33.8135 34.1373 34.1954 35.3486 35.6334 35.8815 36.6191 37.2913 37.7428 37.9946 38.8062 39.5047 39.6550 40.3494 40.6398 41.1025 41.6206 42.6482 43.7513 45.3092 46.7091 46.9358 47.3579 47.6850 48.1003 48.1889 48.2415 48.2902 48.4100 48.4295 48.4706 48.6369 48.7769 48.7910 48.9100 48.9786 48.9916 49.0572 49.1732 49.2194 49.3288 49.3550 49.4063 49.4719 49.5594 49.5932 49.7618 49.9448 50.1139 50.5404 50.8874 52.3898 52.7706 53.1574 53.8940 54.0969 54.3678 54.6586 55.1744 55.5257 56.5839 57.1536 63.4796 65.8330 66.8214 67.2907 67.3814 67.8731 68.6720 68.7598 69.0500 69.1815 70.0312 70.3629 71.9630 73.3627 73.5118 73.7173 74.2891 74.5289 74.6580 74.7720 74.8762 75.0708 85.0239 87.6207 89.2001 89.3041 271.0045 687.4333 688.3908 692.7085 693.6959 693.7973 693.8968 695.0651 696.0535 696.3996 890.3838 891.2566 898.9062 -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 0.686979 -0.415682 -0.412894 -0.415733 -0.755694 0.476467 0.459542 0.445203 0.451535 -0.917502 0.451705 -0.914276 0.452917 0.451249 0.456915 -0.939480 0.458672 -0.903729 0.453793 -0.922708 0.451864 -0.923121 0.453675 0.450009 -0.933583 0.441285 0.449514 -0.941228 0.443686 0.460620 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 4.3130 9.4157 9.4129 9.4157 8.7557 0.5235 0.5405 0.5548 0.5485 8.9175 0.5483 8.9143 0.5471 0.5488 0.5431 8.9395 0.5413 8.9037 0.5462 8.9227 0.5481 8.9231 0.5463 0.5500 8.9336 0.5587 0.5505 8.9412 0.5563 0.5394 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 0.6870 -0.4157 -0.4129 -0.4157 -0.7557 0.4765 0.4595 0.4452 0.4515 -0.9175 0.4517 -0.9143 0.4529 0.4512 0.4569 -0.9395 0.4587 -0.9037 0.4538 -0.9227 0.4519 -0.9231 0.4537 0.4500 -0.9336 0.4413 0.4495 -0.9412 0.4437 0.4606 3.6799 0.9894 0.9878 0.9829 1.8973 0.7522 0.7745 0.8291 0.8232 1.6207 0.7914 1.6560 0.8251 0.8260 0.8009 1.6062 0.8079 1.6383 0.8189 1.6144 0.7982 1.6126 0.7964 0.8255 1.6034 0.8205 0.8269 1.6013 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