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:.2236,-1.4807,-.792;-.82,-2.2285,-.2451;.9409,-.8424,.2281;1.0728,-2.292,-1.5313;-.3776,-.4798,-1.7224;-1.1789,.0742,-1.3617;.2966,.2319,-2.1117;-3.1314,1.2726,2.1943;3.9854,.1313,-2.3606;.4757,.0008,3.4348;1.1334,1.311,-2.5433;.7919,2.0458,-1.9875;-2.2228,1.045,-.957;-1.7108,1.8721,-1.0272;2.0322,1.0994,-2.1998;-2.3719,.9434,.0124;3.5621,.5283,-1.5921;3.2885,-.2276,-1.0591;-2.3786,.8915,1.7307;-2.2886,-.0424,2.0543;.5419,-.96,3.4874;1.0707,-1.195,2.7167;-.1909,3.0347,-.8908;-.0241,2.7759,.0451;-.2139,3.9966,-.9041;-1.9537,-1.6102,2.5222;-1.0708,-1.4488,2.9197;-1.7526,-2.0168,1.6712;.1227,2.0627,1.6338;.6631,1.2931,1.4248;-.7755,1.691,1.7574; 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 1084.0096460372 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 1.950e-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 0.012 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.2236,-1.4807,-.792;-.82,-2.2285,-.2451;.9409,-.8424,.2281;1.0728,-2.292,-1.5313;-.3776,-.4798,-1.7224;-1.1789,.0742,-1.3617;.2966,.2319,-2.1117;-3.1314,1.2726,2.1943;3.9854,.1313,-2.3606;.4757,.0008,3.4348;1.1334,1.311,-2.5433;.7919,2.0458,-1.9875;-2.2228,1.045,-.957;-1.7108,1.8721,-1.0272;2.0322,1.0994,-2.1998;-2.3719,.9434,.0124;3.5621,.5283,-1.5921;3.2885,-.2276,-1.0591;-2.3786,.8915,1.7307;-2.2886,-.0424,2.0543;.5419,-.96,3.4874;1.0707,-1.195,2.7167;-.1909,3.0347,-.8908;-.0241,2.7759,.0451;-.2139,3.9966,-.9041;-1.9537,-1.6102,2.5222;-1.0708,-1.4488,2.9197;-1.7526,-2.0168,1.6712;.1227,2.0627,1.6338;.6631,1.2931,1.4248;-.7755,1.691,1.7574; 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 2203 GEPOL Volume 1390.5398 GEPOL Surface-area 1026.5128 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60247699 1084.00964604 -2094.61212303 -3559.83771137 1465.22558834 -0.08451738 -2014.90366464 1004.30118765 2.00627430 61.000012648358 61.000012648358 122.000025296717 -64.257926596999 -5.528297586860 -69.786224183858 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 -681.7657 -681.7369 -681.5759 -531.0425 -530.5832 -530.5440 -530.4086 -530.3615 -530.3541 -530.3299 -530.2460 -530.1885 -192.2729 -35.7098 -34.4397 -34.3525 -31.3895 -30.6817 -30.6190 -30.5106 -30.3633 -30.1960 -30.0672 -29.9070 -29.7239 -17.7424 -17.0908 -16.4401 -16.2610 -16.1686 -16.1405 -16.1374 -16.0725 -16.0020 -15.9290 -15.8504 -15.3103 -15.0144 -13.6416 -13.2904 -13.1571 -13.0343 -12.8626 -12.7527 -12.5034 -12.4112 -12.3187 -12.1826 -12.1226 -11.9157 -11.5946 -11.5694 -11.3499 -10.3888 -10.3269 -10.3097 -10.2758 -10.2223 -10.2056 -10.1116 -10.0316 2.4597 3.5009 3.8816 4.3447 4.8702 5.6243 5.7794 6.1150 6.2891 6.5705 7.0767 7.5826 8.0537 8.3221 8.5160 8.9494 9.0280 9.1462 9.5498 9.7730 10.1134 10.7419 11.6104 13.1572 13.9993 14.9716 22.0485 22.3432 22.6853 22.8620 23.2159 23.4740 23.7047 23.9202 24.3443 24.5923 25.0281 25.2669 25.4838 25.6446 25.8970 25.9940 26.3941 26.4740 26.9048 27.5750 27.7217 27.9310 28.2508 28.7186 29.1049 29.4354 29.8377 30.0243 30.2396 30.3253 30.6565 30.9427 31.3446 31.4316 31.6400 31.8920 32.3687 32.4532 32.7095 32.9656 33.2385 33.4315 33.7356 34.0962 34.2790 34.4884 34.8357 35.2999 35.5788 36.2902 36.6089 36.7618 36.9071 37.3054 37.5848 38.1819 38.4928 38.8607 40.0288 41.2479 41.8520 42.3185 45.1435 45.8236 46.0960 47.1407 47.4518 47.7570 47.8102 47.9058 47.9798 48.0289 48.1464 48.2738 48.3150 48.3874 48.4167 48.4626 48.4909 48.5060 48.6250 48.6912 48.7626 48.8159 48.8871 48.9610 49.0485 49.1449 49.3762 49.5517 49.9105 50.6232 51.2321 51.6689 52.0709 52.3804 52.8630 53.0012 53.6076 54.1106 54.8230 54.9827 56.2885 57.3293 60.7832 64.9403 64.9456 66.7601 67.3228 67.7935 68.5511 68.8843 69.4648 69.5741 69.8420 69.9805 70.9912 72.4620 72.6267 74.1409 74.2539 74.4615 74.7854 75.0114 75.8980 76.2655 80.3793 82.6749 88.2345 88.8366 89.0334 270.3888 686.9036 688.0247 689.5335 692.4444 693.0790 694.8603 695.8750 696.6989 699.0487 890.4585 891.4065 899.4847 -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 0.709011 -0.397632 -0.405306 -0.392233 -0.815918 0.520704 0.522147 0.473492 0.473351 0.465231 -0.936769 0.471140 -0.928459 0.461288 0.471525 0.475250 -0.869384 0.474604 -0.900433 0.474682 -0.872049 0.466567 -0.897346 0.468940 0.471286 -0.916755 0.460874 0.458900 -0.909917 0.457207 0.466002 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 4.2910 9.3976 9.4053 9.3922 8.8159 0.4793 0.4779 0.5265 0.5266 0.5348 8.9368 0.5289 8.9285 0.5387 0.5285 0.5248 8.8694 0.5254 8.9004 0.5253 8.8720 0.5334 8.8973 0.5311 0.5287 8.9168 0.5391 0.5411 8.9099 0.5428 0.5340 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 0.7090 -0.3976 -0.4053 -0.3922 -0.8159 0.5207 0.5221 0.4735 0.4734 0.4652 -0.9368 0.4711 -0.9285 0.4613 0.4715 0.4752 -0.8694 0.4746 -0.9004 0.4747 -0.8720 0.4666 -0.8973 0.4689 0.4713 -0.9168 0.4609 0.4589 -0.9099 0.4572 0.4660 3.6564 1.0071 0.9992 1.0059 1.8143 0.7504 0.7457 0.7613 0.7602 0.7767 1.6348 0.8015 1.6441 0.8066 0.8035 0.7994 1.6871 0.7643 1.6931 0.8007 1.6788 0.7750 1.6871 0.8035 0.7637 1.6360 0.8114 0.7938 1.6406 0.7871 0.8058 3.6564 1.0071 0.9992 1.0059 1.8143 0.7504 0.7457 0.7613 0.7602 0.7767 1.6348 0.8015 1.6441 0.8066 0.8035 0.7994 1.6871 0.7643 1.6931 0.8007 1.6788 0.7750 1.6871 0.8035 0.7637 1.6360 0.8114 0.7938 1.6406 0.7871 0.8058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9207 0.9071 0.9732 0.7794 0.4993 0.4772 0.2459 0.2647 0.7585 0.7618 0.7559 0.6616 0.6493 0.1369 0.6931 0.6496 0.1113 0.1524 0.1468 0.7516 0.6156 0.1295 0.1823 0.7553 0.1435 0.6431 0.7612 0.1566 0.6692 0.7414 0.7566 0.6731 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 22 14 16 15 18 16 17 18 19 18 30 19 25 20 21 20 26 22 23 22 24 23 28 25 26 25 27 28 29 28 30 -0.013278169 -1010.510886606445 -2.80126 3.59364 0.79238 18.61075 -15.63857 2.97219 7.30732 -6.27576 1.03156 3.24436 8.24651 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:.2154,-1.4797,-.7954;-.8323,-2.2232,-.2526;.9286,-.8439,.2287;1.0677,-2.2939,-1.5262;-.3792,-.4779,-1.7301;-1.1822,.0758,-1.3715;.2987,.2341,-2.1135;-3.1291,1.2706,2.1927;3.987,.1249,-2.3556;.4769,-.0003,3.4357;1.1363,1.3129,-2.5434;.7939,2.0466,-1.987;-2.2241,1.0462,-.9591;-1.7136,1.8745,-1.027;2.0343,1.1003,-2.1984;-2.3717,.9413,.0102;3.5633,.5314,-1.5922;3.2964,-.2163,-1.0464;-2.3776,.8874,1.7293;-2.2871,-.0443,2.0574;.548,-.9598,3.4889;1.074,-1.1925,2.7162;-.1924,3.0339,-.8927;-.0247,2.7745,.0427;-.2156,3.9957,-.9052;-1.9506,-1.6119,2.5292;-1.0674,-1.4491,2.925;-1.7512,-2.0177,1.6779;.1248,2.0597,1.6319;.6657,1.2907,1.4231;-.7728,1.6874,1.755; 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 1083.9404056407 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 1.952e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.044 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:.2154,-1.4797,-.7954;-.8323,-2.2232,-.2526;.9286,-.8439,.2287;1.0677,-2.2939,-1.5262;-.3792,-.4779,-1.7301;-1.1822,.0758,-1.3715;.2987,.2341,-2.1135;-3.1291,1.2706,2.1927;3.987,.1249,-2.3556;.4769,-.0003,3.4357;1.1363,1.3129,-2.5434;.7939,2.0466,-1.987;-2.2241,1.0462,-.9591;-1.7136,1.8745,-1.027;2.0343,1.1003,-2.1984;-2.3717,.9413,.0102;3.5633,.5314,-1.5922;3.2964,-.2163,-1.0464;-2.3776,.8874,1.7293;-2.2871,-.0443,2.0574;.548,-.9598,3.4889;1.074,-1.1925,2.7162;-.1924,3.0339,-.8927;-.0247,2.7745,.0427;-.2156,3.9957,-.9052;-1.9506,-1.6119,2.5292;-1.0674,-1.4491,2.925;-1.7512,-2.0177,1.6779;.1248,2.0597,1.6319;.6657,1.2907,1.4231;-.7728,1.6874,1.755; 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 2205 GEPOL Volume 1390.6802 GEPOL Surface-area 1026.9489 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1010.60251988 1083.94040564 -2094.54292552 -3559.70898520 1465.16605968 -0.08463772 -2014.91635692 1004.31383704 2.00626167 61.000010857405 61.000010857405 122.000021714811 -64.259155151369 -5.528357177335 -69.787512328704 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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-16.1419 -16.0759 -16.0054 -15.9340 -15.8507 -15.3100 -15.0182 -13.6442 -13.2910 -13.1593 -13.0365 -12.8648 -12.7539 -12.5042 -12.4125 -12.3164 -12.1823 -12.1226 -11.9150 -11.5966 -11.5669 -11.3503 -10.3952 -10.3286 -10.3123 -10.2772 -10.2222 -10.2065 -10.1135 -10.0344 2.4612 3.5016 3.8832 4.3453 4.8711 5.6224 5.7855 6.1145 6.2953 6.5705 7.0728 7.5871 8.0473 8.3213 8.5188 8.9559 9.0240 9.1334 9.5535 9.7675 10.1150 10.7367 11.6091 13.1512 13.9960 14.9837 22.0615 22.3408 22.6908 22.8703 23.2106 23.4641 23.7071 23.9274 24.3418 24.5911 25.0281 25.2713 25.4845 25.6465 25.8980 25.9959 26.4027 26.4756 26.9129 27.5776 27.7232 27.9313 28.2461 28.7169 29.1058 29.4345 29.8297 30.0233 30.2322 30.3173 30.6587 30.9444 31.3381 31.4341 31.6331 31.8834 32.3741 32.4406 32.6874 32.9690 33.2395 33.4224 33.7215 34.0778 34.2824 34.4941 34.8380 35.3050 35.5751 36.3033 36.5887 36.7689 36.9167 37.3113 37.5893 38.1772 38.4824 38.8502 40.0362 41.2557 41.8426 42.3038 45.1261 45.8937 46.1228 47.1282 47.4448 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-0.897194 0.468956 0.471345 -0.916543 0.460826 0.458868 -0.909918 0.457207 0.465938 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 4.2924 9.3973 9.4051 9.3916 8.8162 0.4792 0.4779 0.5265 0.5264 0.5348 8.9369 0.5289 8.9285 0.5387 0.5282 0.5247 8.8694 0.5254 8.9004 0.5254 8.8722 0.5335 8.8972 0.5310 0.5287 8.9165 0.5392 0.5411 8.9099 0.5428 0.5341 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 0.7076 -0.3973 -0.4051 -0.3916 -0.8162 0.5208 0.5221 0.4735 0.4736 0.4652 -0.9369 0.4711 -0.9285 0.4613 0.4718 0.4753 -0.8694 0.4746 -0.9004 0.4746 -0.8722 0.4665 -0.8972 0.4690 0.4713 -0.9165 0.4608 0.4589 -0.9099 0.4572 0.4659 3.6583 1.0072 0.9993 1.0069 1.8143 0.7503 0.7457 0.7613 0.7601 0.7767 1.6347 0.8015 1.6441 0.8065 0.8033 0.7993 1.6872 0.7641 1.6929 0.8008 1.6786 0.7751 1.6874 0.8035 0.7636 1.6361 0.8114 0.7936 1.6405 0.7872 0.8059 3.6583 1.0072 0.9993 1.0069 1.8143 0.7503 0.7457 0.7613 0.7601 0.7767 1.6347 0.8015 1.6441 0.8065 0.8033 0.7993 1.6872 0.7641 1.6929 0.8008 1.6786 0.7751 1.6874 0.8035 0.7636 1.6361 0.8114 0.7936 1.6405 0.7872 0.8059 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9214 0.9075 0.9744 0.7791 0.4996 0.4769 0.2455 0.2650 0.7585 0.7617 0.7559 0.6616 0.6490 0.1369 0.6930 0.6498 0.1114 0.1524 0.1466 0.7519 0.6160 0.1293 0.1820 0.7554 0.1434 0.6433 0.7612 0.1564 0.6695 0.7418 0.7566 0.6734 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 22 14 16 15 18 16 17 18 19 18 30 19 25 20 21 20 26 22 23 22 24 23 28 25 26 25 27 28 29 28 30 -0.013271941 -1010.511003306631 -2.71733 3.52501 0.80768 18.60541 -15.62982 2.97560 7.33292 -6.28921 1.04371 3.25513 8.27387 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:.1866,-1.4734,-.8044;-.8739,-2.2039,-.2724;.892,-.8401,.2263;1.0442,-2.2958,-1.5159;-.389,-.4701,-1.7522;-1.1914,.0851,-1.393;.2971,.2411,-2.1263;-3.1208,1.2607,2.1872;3.9932,.1174,-2.3335;.4902,.0009,3.4381;1.1489,1.3153,-2.5399;.8035,2.05,-1.9865;-2.2334,1.0501,-.9699;-1.7205,1.8773,-1.0339;2.0452,1.1016,-2.1897;-2.3751,.9389,-.0005;3.5711,.5399,-1.5775;3.3094,-.1937,-1.0131;-2.3722,.8738,1.7231;-2.2819,-.0545,2.058;.5668,-.9571,3.4928;1.088,-1.1877,2.7172;-.1973,3.0307,-.8996;-.0261,2.7701,.0342;-.2214,3.9924,-.9106;-1.9394,-1.6187,2.5537;-1.0556,-1.4535,2.946;-1.7437,-2.0269,1.7034;.1331,2.0495,1.6245;.6746,1.2817,1.4149;-.7632,1.676,1.7472; 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 1083.8657463641 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 1.964e-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 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.1866,-1.4734,-.8044;-.8739,-2.2039,-.2724;.892,-.8401,.2263;1.0442,-2.2958,-1.5159;-.389,-.4701,-1.7522;-1.1914,.0851,-1.393;.2971,.2411,-2.1263;-3.1208,1.2607,2.1872;3.9932,.1174,-2.3335;.4902,.0009,3.4381;1.1489,1.3153,-2.5399;.8035,2.05,-1.9865;-2.2334,1.0501,-.9699;-1.7205,1.8773,-1.0339;2.0452,1.1016,-2.1897;-2.3751,.9389,-.0005;3.5711,.5399,-1.5775;3.3094,-.1937,-1.0131;-2.3722,.8738,1.7231;-2.2819,-.0545,2.058;.5668,-.9571,3.4928;1.088,-1.1877,2.7172;-.1973,3.0307,-.8996;-.0261,2.7701,.0342;-.2214,3.9924,-.9106;-1.9394,-1.6187,2.5537;-1.0556,-1.4535,2.946;-1.7437,-2.0269,1.7034;.1331,2.0495,1.6245;.6746,1.2817,1.4149;-.7632,1.676,1.7472; 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 2205 GEPOL Volume 1390.9717 GEPOL Surface-area 1027.9170 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60239299 1083.86574636 -2094.46813935 -3559.59035353 1465.12221417 -0.08478207 -2014.92445385 1004.32206086 2.00625330 61.000001576787 61.000001576787 122.000003153574 -64.260246232555 -5.528286649676 -69.788532882231 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 -681.7571 -681.7186 -681.5803 -531.0459 -530.5920 -530.5318 -530.4046 -530.3704 -530.3615 -530.3258 -530.2424 -530.1873 -192.2496 -35.7224 -34.4436 -34.3503 -31.3733 -30.6861 -30.6333 -30.5195 -30.3727 -30.2030 -30.0742 -29.9124 -29.7339 -17.7121 -17.0831 -16.4410 -16.2544 -16.1902 -16.1517 -16.1419 -16.0757 -16.0096 -15.9443 -15.8454 -15.3080 -15.0257 -13.6444 -13.2967 -13.1522 -13.0367 -12.8674 -12.7513 -12.5019 -12.4165 -12.3085 -12.1797 -12.1219 -11.9158 -11.6010 -11.5631 -11.3529 -10.3969 -10.3294 -10.3106 -10.2785 -10.2257 -10.2030 -10.1162 -10.0341 2.4659 3.5036 3.8828 4.3444 4.8694 5.6192 5.7988 6.1074 6.3102 6.5645 7.0646 7.5947 8.0326 8.3156 8.5105 8.9654 9.0069 9.0994 9.5474 9.7529 10.1114 10.7178 11.5949 13.1375 13.9867 15.0007 22.0837 22.3451 22.7013 22.9022 23.2020 23.4424 23.7233 23.9406 24.3365 24.5914 25.0291 25.2836 25.4779 25.6438 25.9016 26.0004 26.4225 26.4776 26.9219 27.5845 27.7258 27.9282 28.2407 28.7179 29.1049 29.4372 29.8166 30.0208 30.2137 30.2905 30.6630 30.9398 31.3390 31.4359 31.6172 31.8707 32.3872 32.4113 32.6277 32.9713 33.2405 33.3984 33.6833 34.0449 34.2865 34.5231 34.8480 35.3172 35.5640 36.3217 36.5361 36.7939 36.9331 37.3143 37.5969 38.1443 38.4438 38.8081 40.0851 41.2726 41.8223 42.2224 45.1174 45.9787 46.1507 47.0938 47.4329 47.7569 47.7991 47.8986 47.9716 48.0305 48.1466 48.2689 48.3206 48.3784 48.4109 48.4708 48.4872 48.4974 48.6318 48.6917 48.7514 48.8037 48.9630 48.9802 49.0654 49.1354 49.3711 49.5525 49.9032 50.6125 51.2254 51.6532 52.0509 52.4279 52.8555 52.9939 53.6136 54.1293 54.7854 54.9984 56.3012 57.3305 60.7891 64.9689 64.9917 66.7931 67.3939 67.7891 68.4989 68.8633 69.4491 69.5949 69.8309 69.9961 71.0100 72.5306 72.6650 74.1369 74.1837 74.4185 74.7790 75.0194 75.8498 76.1976 80.3287 82.6702 88.1961 88.9514 89.1091 270.4116 686.8749 688.0091 689.5071 692.4050 693.0728 694.8038 695.8483 696.6801 699.0475 890.5203 891.4163 899.4754 -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 0.705223 -0.396759 -0.405018 -0.389726 -0.817420 0.520790 0.522021 0.473253 0.473715 0.464976 -0.937183 0.471127 -0.928062 0.461485 0.472003 0.475208 -0.868835 0.474564 -0.899921 0.474186 -0.872092 0.466362 -0.896581 0.468853 0.471494 -0.915888 0.460707 0.458681 -0.909801 0.457081 0.465559 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 4.2948 9.3968 9.4050 9.3897 8.8174 0.4792 0.4780 0.5267 0.5263 0.5350 8.9372 0.5289 8.9281 0.5385 0.5280 0.5248 8.8688 0.5254 8.8999 0.5258 8.8721 0.5336 8.8966 0.5311 0.5285 8.9159 0.5393 0.5413 8.9098 0.5429 0.5344 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 0.7052 -0.3968 -0.4050 -0.3897 -0.8174 0.5208 0.5220 0.4733 0.4737 0.4650 -0.9372 0.4711 -0.9281 0.4615 0.4720 0.4752 -0.8688 0.4746 -0.8999 0.4742 -0.8721 0.4664 -0.8966 0.4689 0.4715 -0.9159 0.4607 0.4587 -0.9098 0.4571 0.4656 3.6615 1.0073 0.9992 1.0094 1.8134 0.7500 0.7457 0.7614 0.7599 0.7769 1.6343 0.8014 1.6447 0.8064 0.8032 0.7993 1.6879 0.7637 1.6930 0.8014 1.6784 0.7751 1.6884 0.8036 0.7635 1.6365 0.8116 0.7932 1.6405 0.7876 0.8062 3.6615 1.0073 0.9992 1.0094 1.8134 0.7500 0.7457 0.7614 0.7599 0.7769 1.6343 0.8014 1.6447 0.8064 0.8032 0.7993 1.6879 0.7637 1.6930 0.8014 1.6784 0.7751 1.6884 0.8036 0.7635 1.6365 0.8116 0.7932 1.6405 0.7876 0.8062 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9232 0.9079 0.9775 0.7772 0.4999 0.4770 0.2451 0.2649 0.7588 0.7615 0.7561 0.6616 0.6483 0.1369 0.6926 0.6509 0.1118 0.1530 0.1455 0.7527 0.6178 0.1286 0.1809 0.7559 0.1427 0.6441 0.7611 0.1556 0.6703 0.7430 0.7563 0.6745 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 22 14 16 15 18 16 17 18 19 18 30 19 25 20 21 20 26 22 23 22 24 23 28 25 26 25 27 28 29 28 30 -0.013257348 -1010.511057991809 -2.42772 3.28504 0.85732 18.54391 -15.57250 2.97141 7.40053 -6.33811 1.06242 3.27002 8.31173 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:.139,-1.4608,-.8173;-.946,-2.174,-.3124;.8237,-.8258,.2274;1.01,-2.2951,-1.4955;-.4026,-.4566,-1.7891;-1.208,.0999,-1.4376;.2991,.2526,-2.1418;-3.1048,1.2452,2.1758;3.9996,.0948,-2.2926;.5126,.0047,3.4402;1.1658,1.319,-2.5369;.8156,2.0535,-1.9864;-2.2466,1.0594,-.9902;-1.7327,1.8873,-1.0419;2.0578,1.1011,-2.177;-2.3782,.9284,-.022;3.5787,.553,-1.5554;3.3277,-.1527,-.9481;-2.363,.8491,1.7083;-2.2642,-.0688,2.0675;.6007,-.9522,3.5003;1.1102,-1.1823,2.7164;-.2047,3.0269,-.9097;-.0243,2.7631,.021;-.229,3.9887,-.9169;-1.9187,-1.6325,2.5938;-1.0318,-1.4609,2.975;-1.732,-2.0504,1.7462;.1449,2.0351,1.6128;.6896,1.2705,1.4001;-.7491,1.6572,1.734; 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 1083.6821915624 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 1.976e-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 0.012 sec Total time needed 0.041 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:.139,-1.4608,-.8173;-.946,-2.174,-.3124;.8237,-.8258,.2274;1.01,-2.2951,-1.4955;-.4026,-.4566,-1.7891;-1.208,.0999,-1.4376;.2991,.2526,-2.1418;-3.1048,1.2452,2.1758;3.9996,.0948,-2.2926;.5126,.0047,3.4402;1.1658,1.319,-2.5369;.8156,2.0535,-1.9864;-2.2466,1.0594,-.9902;-1.7327,1.8873,-1.0419;2.0578,1.1011,-2.177;-2.3782,.9284,-.022;3.5787,.553,-1.5554;3.3277,-.1527,-.9481;-2.363,.8491,1.7083;-2.2642,-.0688,2.0675;.6007,-.9522,3.5003;1.1102,-1.1823,2.7164;-.2047,3.0269,-.9097;-.0243,2.7631,.021;-.229,3.9887,-.9169;-1.9187,-1.6325,2.5938;-1.0318,-1.4609,2.975;-1.732,-2.0504,1.7462;.1449,2.0351,1.6128;.6896,1.2705,1.4001;-.7491,1.6572,1.734; 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 2207 GEPOL Volume 1391.1606 GEPOL Surface-area 1029.1700 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60208454 1083.68219156 -2094.28427610 -3559.28083777 1464.99656167 -0.08527894 -2014.90092260 1004.29883806 2.00627627 61.000001933990 61.000001933990 122.000003867980 -64.257286594405 -5.527751770559 -69.785038364964 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 0.0000 0.0000 0.0000 -681.7415 -681.7144 -681.5885 -531.0193 -530.5934 -530.5295 -530.4085 -530.3854 -530.3659 -530.3293 -530.2469 -530.1903 -192.2553 -35.7190 -34.4428 -34.3503 -31.3500 -30.6765 -30.6171 -30.5150 -30.3720 -30.2015 -30.0755 -29.9131 -29.7387 -17.6743 -17.0705 -16.4411 -16.2370 -16.1758 -16.1542 -16.1313 -16.0681 -16.0127 -15.9455 -15.8327 -15.3020 -15.0277 -13.6434 -13.3018 -13.1435 -13.0309 -12.8690 -12.7421 -12.4937 -12.4191 -12.2995 -12.1811 -12.1221 -11.9174 -11.6074 -11.5628 -11.3521 -10.3934 -10.3297 -10.3101 -10.2802 -10.2230 -10.2008 -10.1192 -10.0390 2.4626 3.4898 3.8734 4.3309 4.8495 5.6068 5.8090 6.0782 6.3259 6.5508 7.0403 7.6035 7.9857 8.2968 8.4773 8.9250 8.9877 9.0582 9.5370 9.7119 10.1261 10.6718 11.5570 13.0897 13.9308 14.9735 22.1153 22.3249 22.7128 22.9508 23.1873 23.3930 23.7363 23.9693 24.3264 24.6047 25.0196 25.2896 25.4577 25.6450 25.9052 25.9968 26.4274 26.4749 26.9162 27.5939 27.7205 27.9288 28.2268 28.7262 29.1070 29.4367 29.7864 30.0071 30.1714 30.2819 30.6653 30.9418 31.3276 31.4506 31.5911 31.8586 32.3195 32.4276 32.5479 32.9818 33.2360 33.3452 33.6491 33.9814 34.2950 34.5633 34.8673 35.3129 35.5096 36.3291 36.4212 36.8325 36.9395 37.2747 37.6235 38.0599 38.3830 38.7504 40.1598 41.2671 41.8113 42.0259 45.1207 45.9558 46.1264 47.0224 47.4092 47.7653 47.7955 47.8925 47.9654 48.0311 48.1395 48.2833 48.3321 48.3722 48.4073 48.4735 48.4885 48.5027 48.6325 48.6747 48.7376 48.7964 48.9656 48.9844 49.0696 49.1248 49.3596 49.5300 49.8882 50.6046 51.2157 51.6456 52.0323 52.5194 52.8471 53.0041 53.6254 54.1553 54.7318 55.0083 56.2874 57.3246 60.6995 64.9092 64.9832 66.7822 67.4321 67.7638 68.3902 68.8107 69.4020 69.5985 69.7773 69.9867 71.0065 72.5111 72.5648 74.0787 74.1036 74.3319 74.7363 75.0487 75.7076 76.1450 80.3127 82.6095 88.1478 88.9817 89.0774 270.3422 686.8103 687.9687 689.4602 692.3514 693.0770 694.7224 695.8171 696.6530 699.0812 890.5064 891.4003 899.4410 -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 0.704349 -0.397354 -0.405392 -0.388293 -0.818586 0.520536 0.521733 0.473043 0.473950 0.464732 -0.937614 0.471131 -0.927798 0.461664 0.472535 0.475227 -0.867845 0.474465 -0.899183 0.473436 -0.872220 0.466223 -0.895845 0.468792 0.471773 -0.914352 0.460458 0.458440 -0.909869 0.456908 0.464955 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 4.2957 9.3974 9.4054 9.3883 8.8186 0.4795 0.4783 0.5270 0.5261 0.5353 8.9376 0.5289 8.9278 0.5383 0.5275 0.5248 8.8678 0.5255 8.8992 0.5266 8.8722 0.5338 8.8958 0.5312 0.5282 8.9144 0.5395 0.5416 8.9099 0.5431 0.5350 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 0.7043 -0.3974 -0.4054 -0.3883 -0.8186 0.5205 0.5217 0.4730 0.4739 0.4647 -0.9376 0.4711 -0.9278 0.4617 0.4725 0.4752 -0.8678 0.4745 -0.8992 0.4734 -0.8722 0.4662 -0.8958 0.4688 0.4718 -0.9144 0.4605 0.4584 -0.9099 0.4569 0.4650 3.6631 1.0056 0.9990 1.0118 1.8129 0.7500 0.7458 0.7614 0.7597 0.7771 1.6338 0.8013 1.6450 0.8063 0.8028 0.7990 1.6893 0.7632 1.6932 0.8022 1.6778 0.7750 1.6898 0.8036 0.7632 1.6376 0.8119 0.7921 1.6403 0.7884 0.8067 3.6631 1.0056 0.9990 1.0118 1.8129 0.7500 0.7458 0.7614 0.7597 0.7771 1.6338 0.8013 1.6450 0.8063 0.8028 0.7990 1.6893 0.7632 1.6932 0.8022 1.6778 0.7750 1.6898 0.8036 0.7632 1.6376 0.8119 0.7921 1.6403 0.7884 0.8067 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9251 0.9075 0.9804 0.7745 0.5018 0.4766 0.2434 0.2654 0.7590 0.7611 0.7562 0.6617 0.6469 0.1367 0.6919 0.6526 0.1126 0.1539 0.1434 0.7540 0.6205 0.1280 0.1790 0.7565 0.1418 0.6451 0.7609 0.1546 0.6714 0.7458 0.7556 0.6756 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 22 14 16 15 18 16 17 18 19 18 30 19 25 20 21 20 26 22 23 22 24 23 28 25 26 25 27 28 29 28 30 -0.013240322 -1010.511029842654 -1.92862 2.88235 0.95373 18.40655 -15.45918 2.94737 7.52161 -6.40437 1.11723 3.29314 8.37051 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:.1274,-1.4563,-.8198;-.9629,-2.1698,-.326;.8027,-.8183,.2297;1.0049,-2.293,-1.4874;-.4063,-.4532,-1.7971;-1.2117,.1046,-1.4491;.2979,.2546,-2.1462;-3.0964,1.2404,2.1731;3.9967,.0896,-2.2775;.5204,.0073,3.4378;1.1683,1.3183,-2.536;.8164,2.0538,-1.988;-2.2504,1.0644,-.9976;-1.7339,1.8911,-1.0448;2.058,1.0991,-2.1713;-2.3796,.9264,-.0303;3.5767,.5534,-1.5447;3.3264,-.1472,-.933;-2.3576,.8418,1.7024;-2.2592,-.0753,2.0625;.6105,-.9495,3.5025;1.116,-1.1832,2.7168;-.2046,3.0276,-.9106;-.025,2.7633,.0201;-.2289,3.9895,-.9169;-1.9109,-1.6355,2.6042;-1.0221,-1.4621,2.9803;-1.7281,-2.0615,1.7594;.1475,2.0332,1.6107;.6932,1.2701,1.3947;-.7464,1.6534,1.73; 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 1083.8555931318 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 1.976e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.039 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:.1274,-1.4563,-.8198;-.9629,-2.1698,-.326;.8027,-.8183,.2297;1.0049,-2.293,-1.4874;-.4063,-.4532,-1.7971;-1.2117,.1046,-1.4491;.2979,.2546,-2.1462;-3.0964,1.2404,2.1731;3.9967,.0896,-2.2775;.5204,.0073,3.4378;1.1683,1.3183,-2.536;.8164,2.0538,-1.988;-2.2504,1.0644,-.9976;-1.7339,1.8911,-1.0448;2.058,1.0991,-2.1713;-2.3796,.9264,-.0303;3.5767,.5534,-1.5447;3.3264,-.1472,-.933;-2.3576,.8418,1.7024;-2.2592,-.0753,2.0625;.6105,-.9495,3.5025;1.116,-1.1832,2.7168;-.2046,3.0276,-.9106;-.025,2.7633,.0201;-.2289,3.9895,-.9169;-1.9109,-1.6355,2.6042;-1.0221,-1.4621,2.9803;-1.7281,-2.0615,1.7594;.1475,2.0332,1.6107;.6932,1.2701,1.3947;-.7464,1.6534,1.73; 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 2207 GEPOL Volume 1390.8132 GEPOL Surface-area 1029.1763 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60201689 1083.85559313 -2094.45761003 -3559.63342328 1465.17581325 -0.08533463 -2014.90637162 1004.30435473 2.00627067 61.000013470227 61.000013470227 122.000026940454 -64.257670661942 -5.527691305943 -69.785361967885 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 -681.7405 -681.7187 -681.5890 -531.0306 -530.5957 -530.5342 -530.4106 -530.3837 -530.3663 -530.3289 -530.2458 -530.1967 -192.2565 -35.7139 -34.4377 -34.3493 -31.3586 -30.6759 -30.6301 -30.5134 -30.3730 -30.2036 -30.0743 -29.9146 -29.7398 -17.6738 -17.0759 -16.4401 -16.2345 -16.1877 -16.1563 -16.1284 -16.0672 -16.0123 -15.9427 -15.8299 -15.3024 -15.0224 -13.6420 -13.3061 -13.1459 -13.0248 -12.8692 -12.7403 -12.4975 -12.4226 -12.3001 -12.1836 -12.1203 -11.9177 -11.6087 -11.5620 -11.3569 -10.3988 -10.3303 -10.3104 -10.2799 -10.2245 -10.2016 -10.1200 -10.0391 2.4624 3.4942 3.8710 4.3265 4.8399 5.6103 5.8110 6.0683 6.3359 6.5508 7.0412 7.6059 7.9751 8.2916 8.4715 8.9072 8.9868 9.0559 9.5340 9.7085 10.1302 10.6617 11.5615 13.0776 13.9115 14.9614 22.1162 22.3177 22.7088 22.9587 23.1866 23.3871 23.7433 23.9715 24.3243 24.6079 25.0227 25.2901 25.4505 25.6434 25.9049 25.9988 26.4272 26.4773 26.9300 27.5954 27.7211 27.9305 28.2263 28.7274 29.1046 29.4405 29.7826 29.9992 30.1573 30.2824 30.6673 30.9425 31.3371 31.4595 31.5911 31.8640 32.3020 32.4314 32.5321 32.9967 33.2354 33.3356 33.6494 33.9814 34.2960 34.5693 34.8749 35.3073 35.4986 36.3200 36.4084 36.8355 36.9454 37.2630 37.6349 38.0344 38.3662 38.7503 40.1863 41.2598 41.7938 41.9543 45.1267 45.9223 46.1410 47.0022 47.3992 47.7546 47.7939 47.8843 47.9606 48.0280 48.1303 48.2771 48.3319 48.3704 48.4070 48.4711 48.4872 48.5067 48.6363 48.6667 48.7327 48.7961 48.9468 48.9810 49.0631 49.1150 49.3493 49.5184 49.8791 50.5991 51.2086 51.6450 52.0384 52.5419 52.8454 53.0089 53.6322 54.1641 54.7259 55.0010 56.3010 57.3320 60.6965 64.9454 64.9712 66.7684 67.4280 67.7638 68.3708 68.7910 69.3960 69.5856 69.7425 69.9779 71.0023 72.4831 72.6081 74.0869 74.0899 74.3147 74.7349 75.0626 75.6865 76.1490 80.3379 82.6115 88.1288 88.9990 89.0275 270.3212 686.7909 687.9604 689.4542 692.3476 693.0881 694.7130 695.8165 696.6505 699.0799 890.4803 891.4031 899.4276 -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 0.704734 -0.397897 -0.405704 -0.388596 -0.818631 0.520537 0.521923 0.473033 0.473991 0.464681 -0.937564 0.471118 -0.927617 0.461624 0.472700 0.475228 -0.867806 0.474503 -0.898963 0.473396 -0.872260 0.466278 -0.895765 0.468715 0.471750 -0.914010 0.460405 0.458476 -0.909988 0.456824 0.464883 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 4.2953 9.3979 9.4057 9.3886 8.8186 0.4795 0.4781 0.5270 0.5260 0.5353 8.9376 0.5289 8.9276 0.5384 0.5273 0.5248 8.8678 0.5255 8.8990 0.5266 8.8723 0.5337 8.8958 0.5313 0.5282 8.9140 0.5396 0.5415 8.9100 0.5432 0.5351 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 0.7047 -0.3979 -0.4057 -0.3886 -0.8186 0.5205 0.5219 0.4730 0.4740 0.4647 -0.9376 0.4711 -0.9276 0.4616 0.4727 0.4752 -0.8678 0.4745 -0.8990 0.4734 -0.8723 0.4663 -0.8958 0.4687 0.4718 -0.9140 0.4604 0.4585 -0.9100 0.4568 0.4649 3.6628 1.0045 0.9988 1.0115 1.8130 0.7501 0.7455 0.7614 0.7596 0.7773 1.6339 0.8013 1.6453 0.8064 0.8026 0.7988 1.6894 0.7630 1.6935 0.8023 1.6777 0.7748 1.6899 0.8037 0.7633 1.6377 0.8120 0.7915 1.6402 0.7886 0.8068 3.6628 1.0045 0.9988 1.0115 1.8130 0.7501 0.7455 0.7614 0.7596 0.7773 1.6339 0.8013 1.6453 0.8064 0.8026 0.7988 1.6894 0.7630 1.6935 0.8023 1.6777 0.7748 1.6899 0.8037 0.7633 1.6377 0.8120 0.7915 1.6402 0.7886 0.8068 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9256 0.9070 0.9801 0.7744 0.5024 0.4763 0.2431 0.2655 0.7591 0.7611 0.7561 0.6618 0.6467 0.1366 0.6917 0.6534 0.1128 0.1540 0.1426 0.7542 0.6212 0.1284 0.1784 0.7566 0.1419 0.6451 0.7609 0.1548 0.6713 0.7469 0.7553 0.6754 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 22 14 16 15 18 16 17 18 19 18 30 19 25 20 21 20 26 22 23 22 24 23 28 25 26 25 27 28 29 28 30 -0.013243021 -1010.511027970259 -1.81040 2.78000 0.96960 18.35720 -15.42566 2.93154 7.53708 -6.41985 1.11723 3.28363 8.34633 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:.1183,-1.4506,-.8203;-.9732,-2.1715,-.3396;.7818,-.8069,.2337;1.0059,-2.2865,-1.4772;-.4106,-.4511,-1.8014;-1.214,.1094,-1.4575;.2939,.2548,-2.1506;-3.0826,1.2347,2.1699;3.986,.0784,-2.2571;.5319,.0114,3.4309;1.166,1.3168,-2.5354;.8143,2.0533,-1.9887;-2.2542,1.0733,-1.0085;-1.7329,1.8972,-1.0505;2.0532,1.0952,-2.1669;-2.3833,.9289,-.0431;3.5674,.5491,-1.5297;3.3147,-.1457,-.9147;-2.3495,.833,1.6925;-2.2484,-.0826,2.0549;.6185,-.9457,3.5031;1.1242,-1.1881,2.7201;-.2029,3.0314,-.9085;-.0243,2.7662,.0224;-.2258,3.9934,-.9138;-1.901,-1.6399,2.6091;-1.0116,-1.4619,2.9819;-1.7191,-2.0785,1.7703;.1466,2.0348,1.6097;.696,1.2754,1.3883;-.7463,1.6494,1.725; 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 1084.4891402751 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 1.971e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.030 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:.1183,-1.4506,-.8203;-.9732,-2.1715,-.3396;.7818,-.8069,.2337;1.0059,-2.2865,-1.4772;-.4106,-.4511,-1.8014;-1.214,.1094,-1.4575;.2939,.2548,-2.1506;-3.0826,1.2347,2.1699;3.986,.0784,-2.2571;.5319,.0114,3.4309;1.166,1.3168,-2.5354;.8143,2.0533,-1.9887;-2.2542,1.0733,-1.0085;-1.7329,1.8972,-1.0505;2.0532,1.0952,-2.1669;-2.3833,.9289,-.0431;3.5674,.5491,-1.5297;3.3147,-.1457,-.9147;-2.3495,.833,1.6925;-2.2484,-.0826,2.0549;.6185,-.9457,3.5031;1.1242,-1.1881,2.7201;-.2029,3.0314,-.9085;-.0243,2.7662,.0224;-.2258,3.9934,-.9138;-1.901,-1.6399,2.6091;-1.0116,-1.4619,2.9819;-1.7191,-2.0785,1.7703;.1466,2.0348,1.6097;.696,1.2754,1.3883;-.7463,1.6494,1.725; 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 2207 GEPOL Volume 1389.8654 GEPOL Surface-area 1028.3623 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60203627 1084.48914028 -2095.09117655 -3560.89518763 1465.80401108 -0.08526415 -2014.91444316 1004.31240689 2.00626262 61.000035177609 61.000035177609 122.000070355218 -64.258654216668 -5.527781031413 -69.786435248081 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 -681.7325 -681.7211 -681.5833 -531.0353 -530.5925 -530.5353 -530.4133 -530.3800 -530.3647 -530.3310 -530.2450 -530.1978 -192.2540 -35.7073 -34.4300 -34.3448 -31.3786 -30.6775 -30.6443 -30.5124 -30.3725 -30.2076 -30.0720 -29.9168 -29.7400 -17.6836 -17.0856 -16.4385 -16.2324 -16.1989 -16.1575 -16.1268 -16.0690 -16.0112 -15.9391 -15.8303 -15.3051 -15.0119 -13.6398 -13.3123 -13.1501 -13.0155 -12.8689 -12.7386 -12.5031 -12.4254 -12.3013 -12.1844 -12.1163 -11.9170 -11.6083 -11.5579 -11.3616 -10.4037 -10.3298 -10.3100 -10.2784 -10.2270 -10.2033 -10.1189 -10.0383 2.4647 3.5023 3.8695 4.3242 4.8315 5.6213 5.8119 6.0548 6.3575 6.5547 7.0506 7.6107 7.9702 8.2875 8.4719 8.9023 8.9882 9.0611 9.5323 9.7138 10.1295 10.6601 11.5922 13.0749 13.8991 14.9581 22.1083 22.3041 22.7067 22.9593 23.1952 23.3902 23.7444 23.9713 24.3251 24.6157 25.0306 25.2877 25.4457 25.6457 25.9049 25.9989 26.4275 26.4850 26.9489 27.5967 27.7176 27.9311 28.2302 28.7317 29.1017 29.4454 29.7911 29.9931 30.1479 30.3097 30.6739 30.9456 31.3488 31.4696 31.5904 31.8830 32.2970 32.4285 32.5208 33.0195 33.2379 33.3268 33.6685 33.9999 34.3077 34.5710 34.8871 35.3024 35.4955 36.3155 36.4154 36.8239 36.9600 37.2602 37.6531 38.0041 38.3533 38.7620 40.2006 41.2520 41.7387 41.9270 45.1506 45.8696 46.1985 46.9908 47.3924 47.7379 47.7939 47.8750 47.9533 48.0231 48.1211 48.2680 48.3313 48.3716 48.4066 48.4701 48.4832 48.5115 48.6357 48.6599 48.7238 48.7983 48.9211 48.9819 49.0582 49.1043 49.3369 49.5056 49.8658 50.5907 51.2014 51.6541 52.0618 52.5661 52.8496 53.0212 53.6395 54.1730 54.7377 54.9835 56.3312 57.3533 60.7451 64.9602 64.9914 66.7796 67.4225 67.7903 68.3711 68.7726 69.4006 69.5722 69.7108 69.9692 70.9941 72.4687 72.6692 74.0960 74.1161 74.3336 74.7381 75.0772 75.6853 76.1676 80.3884 82.6539 88.1191 88.9542 89.0476 270.3250 686.7753 687.9608 689.4573 692.3611 693.1122 694.7204 695.8303 696.6531 699.0766 890.4549 891.4305 899.4305 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 0.703959 -0.398159 -0.405983 -0.389315 -0.817314 0.520494 0.522277 0.473027 0.473946 0.464624 -0.937415 0.471078 -0.927380 0.461537 0.472835 0.475193 -0.867751 0.474485 -0.898770 0.473473 -0.872178 0.466439 -0.896002 0.468679 0.471645 -0.913762 0.460493 0.458533 -0.910386 0.456762 0.464935 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 4.2960 9.3982 9.4060 9.3893 8.8173 0.4795 0.4777 0.5270 0.5261 0.5354 8.9374 0.5289 8.9274 0.5385 0.5272 0.5248 8.8678 0.5255 8.8988 0.5265 8.8722 0.5336 8.8960 0.5313 0.5284 8.9138 0.5395 0.5415 8.9104 0.5432 0.5351 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 0.7040 -0.3982 -0.4060 -0.3893 -0.8173 0.5205 0.5223 0.4730 0.4739 0.4646 -0.9374 0.4711 -0.9274 0.4615 0.4728 0.4752 -0.8678 0.4745 -0.8988 0.4735 -0.8722 0.4664 -0.8960 0.4687 0.4716 -0.9138 0.4605 0.4585 -0.9104 0.4568 0.4649 3.6642 1.0037 0.9986 1.0106 1.8145 0.7504 0.7452 0.7614 0.7596 0.7775 1.6341 0.8014 1.6457 0.8066 0.8025 0.7987 1.6896 0.7630 1.6938 0.8023 1.6779 0.7745 1.6895 0.8037 0.7633 1.6380 0.8119 0.7909 1.6400 0.7888 0.8069 3.6642 1.0037 0.9986 1.0106 1.8145 0.7504 0.7452 0.7614 0.7596 0.7775 1.6341 0.8014 1.6457 0.8066 0.8025 0.7987 1.6896 0.7630 1.6938 0.8023 1.6779 0.7745 1.6895 0.8037 0.7633 1.6380 0.8119 0.7909 1.6400 0.7888 0.8069 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9266 0.9063 0.9791 0.7757 0.5032 0.4761 0.2426 0.2655 0.7591 0.7612 0.7560 0.6621 0.6466 0.1364 0.6917 0.6546 0.1130 0.1539 0.1414 0.7542 0.6214 0.1296 0.1781 0.7567 0.1422 0.6446 0.7610 0.1554 0.6709 0.7479 0.7551 0.6743 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 22 14 16 15 18 16 17 18 19 18 30 19 25 20 21 20 26 22 23 22 24 23 28 25 26 25 27 28 29 28 30 -0.013257036 -1010.511034193294 -1.71431 2.70733 0.99302 18.29494 -15.39052 2.90442 7.54221 -6.42025 1.12195 3.26811 8.30687 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:.1161,-1.4471,-.8191;-.9731,-2.1754,-.3447;.7725,-.7998,.237;1.0112,-2.2792,-1.4714;-.4129,-.4513,-1.8018;-1.2158,.1109,-1.4622;.2909,.2542,-2.1526;-3.0712,1.2302,2.169;3.9731,.0614,-2.2422;.54,.014,3.4236;1.162,1.3167,-2.5364;.8105,2.0532,-1.9898;-2.2555,1.0816,-1.0163;-1.7309,1.9036,-1.055;2.0472,1.0932,-2.1646;-2.3852,.9335,-.052;3.5569,.5428,-1.5197;3.2973,-.145,-.8985;-2.3425,.8276,1.6856;-2.241,-.089,2.0448;.6228,-.9431,3.5027;1.1316,-1.1931,2.724;-.2006,3.0359,-.9059;-.0255,2.77,.0258;-.222,3.9979,-.9106;-1.8931,-1.6428,2.6083;-1.0034,-1.4623,2.9797;-1.7115,-2.0897,1.7738;.1435,2.0382,1.6097;.6963,1.2821,1.3854;-.7483,1.648,1.7214; 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 1085.0878618260 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 1.969e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.041 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:.1161,-1.4471,-.8191;-.9731,-2.1754,-.3447;.7725,-.7998,.237;1.0112,-2.2792,-1.4714;-.4129,-.4513,-1.8018;-1.2158,.1109,-1.4622;.2909,.2542,-2.1526;-3.0712,1.2302,2.169;3.9731,.0614,-2.2422;.54,.014,3.4236;1.162,1.3167,-2.5364;.8105,2.0532,-1.9898;-2.2555,1.0816,-1.0163;-1.7309,1.9036,-1.055;2.0472,1.0932,-2.1646;-2.3852,.9335,-.052;3.5569,.5428,-1.5197;3.2973,-.145,-.8985;-2.3425,.8276,1.6856;-2.241,-.089,2.0448;.6228,-.9431,3.5027;1.1316,-1.1931,2.724;-.2006,3.0359,-.9059;-.0255,2.77,.0258;-.222,3.9979,-.9106;-1.8931,-1.6428,2.6083;-1.0034,-1.4623,2.9797;-1.7115,-2.0897,1.7738;.1435,2.0382,1.6097;.6963,1.2821,1.3854;-.7483,1.648,1.7214; 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 2202 GEPOL Volume 1389.0324 GEPOL Surface-area 1027.3044 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60213369 1085.08786183 -2095.68999551 -3562.08184603 1466.39185051 -0.08511353 -2014.91594820 1004.31381452 2.00626131 61.000054215506 61.000054215506 122.000108431012 -64.258749716676 -5.527849634356 -69.786599351032 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 -681.7274 -681.7213 -681.5768 -531.0453 -530.6049 -530.5360 -530.4143 -530.3753 -530.3626 -530.3357 -530.2411 -530.1953 -192.2509 -35.7048 -34.4275 -34.3400 -31.3921 -30.6777 -30.6434 -30.5123 -30.3696 -30.2082 -30.0698 -29.9178 -29.7388 -17.6933 -17.0897 -16.4357 -16.2329 -16.1933 -16.1583 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0.468683 0.471525 -0.913777 0.460567 0.458592 -0.910777 0.456714 0.465113 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 4.2969 9.3980 9.4060 9.3898 8.8163 0.4796 0.4775 0.5269 0.5260 0.5354 8.9372 0.5289 8.9273 0.5386 0.5271 0.5249 8.8680 0.5254 8.8986 0.5264 8.8721 0.5334 8.8963 0.5313 0.5285 8.9138 0.5394 0.5414 8.9108 0.5433 0.5349 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 0.7031 -0.3980 -0.4060 -0.3898 -0.8163 0.5204 0.5225 0.4731 0.4740 0.4646 -0.9372 0.4711 -0.9273 0.4614 0.4729 0.4751 -0.8680 0.4746 -0.8986 0.4736 -0.8721 0.4666 -0.8963 0.4687 0.4715 -0.9138 0.4606 0.4586 -0.9108 0.4567 0.4651 3.6655 1.0037 0.9985 1.0098 1.8158 0.7507 0.7449 0.7613 0.7595 0.7776 1.6345 0.8015 1.6458 0.8068 0.8024 0.7986 1.6894 0.7631 1.6942 0.8023 1.6781 0.7742 1.6890 0.8038 0.7634 1.6380 0.8118 0.7906 1.6398 0.7888 0.8068 3.6655 1.0037 0.9985 1.0098 1.8158 0.7507 0.7449 0.7613 0.7595 0.7776 1.6345 0.8015 1.6458 0.8068 0.8024 0.7986 1.6894 0.7631 1.6942 0.8023 1.6781 0.7742 1.6890 0.8038 0.7634 1.6380 0.8118 0.7906 1.6398 0.7888 0.8068 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9273 0.9061 0.9782 0.7767 0.5041 0.4757 0.2421 0.2657 0.7591 0.7611 0.7558 0.6623 0.6466 0.1362 0.6917 0.6555 0.1131 0.1538 0.1405 0.7539 0.6212 0.1308 0.1781 0.7568 0.1425 0.6439 0.7611 0.1561 0.6704 0.7482 0.7550 0.6730 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 22 12 13 12 15 13 22 14 16 15 18 16 17 18 19 18 30 19 25 20 21 20 26 22 23 22 24 23 28 25 26 25 27 28 29 28 30 -0.013272310 -1010.511053724040 -1.69857 2.69333 0.99476 18.24911 -15.37210 2.87701 7.53588 -6.40786 1.12802 3.24641 8.25171 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:.1161,-1.4471,-.8191;-.9731,-2.1754,-.3447;.7725,-.7998,.237;1.0112,-2.2792,-1.4714;-.4129,-.4513,-1.8018;-1.2158,.1109,-1.4622;.2909,.2542,-2.1526;-3.0712,1.2302,2.169;3.9731,.0614,-2.2422;.54,.014,3.4236;1.162,1.3167,-2.5364;.8105,2.0532,-1.9898;-2.2555,1.0816,-1.0163;-1.7309,1.9036,-1.055;2.0472,1.0932,-2.1646;-2.3852,.9335,-.052;3.5569,.5428,-1.5197;3.2973,-.145,-.8985;-2.3425,.8276,1.6856;-2.241,-.089,2.0448;.6228,-.9431,3.5027;1.1316,-1.1931,2.724;-.2006,3.0359,-.9059;-.0255,2.77,.0258;-.222,3.9979,-.9106;-1.8931,-1.6428,2.6083;-1.0034,-1.4623,2.9797;-1.7115,-2.0897,1.7738;.1435,2.0382,1.6097;.6963,1.2821,1.3854;-.7483,1.648,1.7214; 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 1085.0878618260 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 1.969e-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:.1161,-1.4471,-.8191;-.9731,-2.1754,-.3447;.7725,-.7998,.237;1.0112,-2.2792,-1.4714;-.4129,-.4513,-1.8018;-1.2158,.1109,-1.4622;.2909,.2542,-2.1526;-3.0712,1.2302,2.169;3.9731,.0614,-2.2422;.54,.014,3.4236;1.162,1.3167,-2.5364;.8105,2.0532,-1.9898;-2.2555,1.0816,-1.0163;-1.7309,1.9036,-1.055;2.0472,1.0932,-2.1646;-2.3852,.9335,-.052;3.5569,.5428,-1.5197;3.2973,-.145,-.8985;-2.3425,.8276,1.6856;-2.241,-.089,2.0448;.6228,-.9431,3.5027;1.1316,-1.1931,2.724;-.2006,3.0359,-.9059;-.0255,2.77,.0258;-.222,3.9979,-.9106;-1.8931,-1.6428,2.6083;-1.0034,-1.4623,2.9797;-1.7115,-2.0897,1.7738;.1435,2.0382,1.6097;.6963,1.2821,1.3854;-.7483,1.648,1.7214; 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 2202 GEPOL Volume 1389.0324 GEPOL Surface-area 1027.3044 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60212409 1085.08786183 -2095.68998592 -3562.08172616 1466.39174024 -0.08511249 -2014.91534820 1004.31322411 2.00626189 61.000054216712 61.000054216712 122.000108433423 -64.258733380902 -5.527848683330 -69.786582064232 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 0.0000 0.0000 0.0000 -681.7238 -681.7214 -681.5732 -531.0599 -530.6039 -530.5349 -530.4170 -530.3735 -530.3609 -530.3358 -530.2359 -530.1937 -192.2511 -35.7041 -34.4263 -34.3394 -31.3958 -30.6775 -30.6434 -30.5120 -30.3693 -30.2079 -30.0691 -29.9178 -29.7386 -17.6948 -17.0926 -16.4354 -16.2333 -16.1931 -16.1582 -16.1258 -16.0706 -16.0090 -15.9378 -15.8317 -15.3064 -15.0056 -13.6382 -13.3163 -13.1531 -13.0106 -12.8672 -12.7369 -12.5050 -12.4257 -12.3024 -12.1827 -12.1133 -11.9161 -11.6066 -11.5535 -11.3685 -10.4060 -10.3300 -10.3092 -10.2764 -10.2272 -10.2074 -10.1161 -10.0348 2.4663 3.5018 3.8674 4.3234 4.8292 5.6257 5.8092 6.0412 6.3764 6.5560 7.0564 7.6107 7.9741 8.2884 8.4762 8.9066 8.9890 9.0696 9.5316 9.7220 10.1114 10.6584 11.6126 13.0755 13.8995 14.9644 22.1001 22.2915 22.7005 22.9527 23.2010 23.3945 23.7484 23.9670 24.3262 24.6189 25.0356 25.2858 25.4421 25.6516 25.9074 25.9962 26.4276 26.4885 26.9468 27.5954 27.7142 27.9280 28.2335 28.7336 29.0978 29.4515 29.8016 29.9918 30.1441 30.3298 30.6806 30.9473 31.3403 31.4800 31.5844 31.8985 32.3032 32.4270 32.5192 33.0336 33.2437 33.3279 33.6846 34.0156 34.3170 34.5733 34.8924 35.3049 35.5057 36.3232 36.4264 36.8116 36.9684 37.2710 37.6653 37.9810 38.3459 38.7797 40.1987 41.2440 41.6936 41.9303 45.1604 45.8521 46.2410 46.9876 47.3899 47.7328 47.7929 47.8696 47.9469 48.0222 48.1175 48.2659 48.3288 48.3734 48.4071 48.4672 48.4803 48.5121 48.6368 48.6607 48.7211 48.8005 48.9059 48.9918 49.0578 49.1005 49.3302 49.5008 49.8526 50.5838 51.1966 51.6572 52.0727 52.5685 52.8518 53.0265 53.6457 54.1788 54.7493 54.9707 56.3673 57.3740 60.7866 64.9535 64.9699 66.8014 67.4146 67.8301 68.3963 68.7580 69.4082 69.5708 69.6898 69.9611 70.9936 72.4580 72.6370 74.1243 74.1514 74.3657 74.7375 75.0815 75.6999 76.1448 80.3784 82.6824 88.1165 88.9310 89.0737 270.3385 686.7692 687.9560 689.4562 692.3823 693.1285 694.7420 695.8385 696.6535 699.0450 890.4556 891.4566 899.4417 -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 0.703139 -0.397999 -0.406023 -0.389773 -0.816489 0.520461 0.522534 0.473065 0.474011 0.464578 -0.937176 0.471060 -0.927226 0.461423 0.472881 0.475102 -0.867983 0.474582 -0.898686 0.473631 -0.872065 0.466621 -0.896297 0.468668 0.471512 -0.913756 0.460559 0.458581 -0.910714 0.456688 0.465091 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 4.2969 9.3980 9.4060 9.3898 8.8165 0.4795 0.4775 0.5269 0.5260 0.5354 8.9372 0.5289 8.9272 0.5386 0.5271 0.5249 8.8680 0.5254 8.8987 0.5264 8.8721 0.5334 8.8963 0.5313 0.5285 8.9138 0.5394 0.5414 8.9107 0.5433 0.5349 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 0.7031 -0.3980 -0.4060 -0.3898 -0.8165 0.5205 0.5225 0.4731 0.4740 0.4646 -0.9372 0.4711 -0.9272 0.4614 0.4729 0.4751 -0.8680 0.4746 -0.8987 0.4736 -0.8721 0.4666 -0.8963 0.4687 0.4715 -0.9138 0.4606 0.4586 -0.9107 0.4567 0.4651 3.6655 1.0038 0.9985 1.0099 1.8155 0.7507 0.7449 0.7613 0.7595 0.7776 1.6345 0.8015 1.6458 0.8068 0.8024 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0.99475 18.24911 -15.37204 2.87707 7.53588 -6.40779 1.12809 3.24648 8.25190