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:-.7408,-.2731,-.8029;-.0934,.3757,-1.9015;-1.7359,.5917,-.3262;-1.3594,-1.4328,-1.3183;.1748,-.5739,.2637;.901,-1.1888,.0111;.5691,2.3724,-1.2974;3.1111,.4084,-1.8252;1.7469,-2.9008,-.9957;-1.84,1.4334,2.8737;-1.6821,.463,2.8464;3.4686,1.7409,-.7564;2.6262,2.2471,-.7784;-2.3579,1.602,2.0807;3.4609,1.3178,.1082;2.8307,-.3406,-2.3991;1.9035,-.1517,-2.5811;1.0225,2.995,-.7182;.829,2.6537,.1846;2.2069,-2.2038,-.5184;2.5169,-1.5871,-1.2208;.7179,1.7532,1.6855;-.1514,1.7977,2.1273;.6811,.8955,1.2193;-3.4278,-2.1993,1.0833;-3.8392,-1.3406,.9416;-2.8966,-2.3333,.2904;-1.2486,-1.234,2.5962;-2.0444,-1.6168,2.1832;-.6609,-1.0702,1.834; 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 1058.7339130081 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 1.949e-02 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.270 sec Total time needed 0.293 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:-.7408,-.2731,-.8029;-.0934,.3757,-1.9015;-1.7359,.5917,-.3262;-1.3594,-1.4328,-1.3183;.1748,-.5739,.2637;.901,-1.1888,.0111;.5691,2.3724,-1.2974;3.1111,.4084,-1.8252;1.7469,-2.9008,-.9957;-1.84,1.4334,2.8737;-1.6821,.463,2.8464;3.4686,1.7409,-.7564;2.6262,2.2471,-.7784;-2.3579,1.602,2.0807;3.4609,1.3178,.1082;2.8307,-.3406,-2.3991;1.9035,-.1517,-2.5811;1.0225,2.995,-.7182;.829,2.6537,.1846;2.2069,-2.2038,-.5184;2.5169,-1.5871,-1.2208;.7179,1.7532,1.6855;-.1514,1.7977,2.1273;.6811,.8955,1.2193;-3.4278,-2.1993,1.0833;-3.8392,-1.3406,.9416;-2.8966,-2.3333,.2904;-1.2486,-1.234,2.5962;-2.0444,-1.6168,2.1832;-.6609,-1.0702,1.834; 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 2139 GEPOL Volume 1389.7073 GEPOL Surface-area 1020.9143 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1010.14384905 1058.73391301 -2068.87776206 -3526.85349677 1457.97573471 -0.12586627 -2014.09150655 1003.94765749 2.00617183 61.000136784352 61.000136784352 122.000273568704 -64.222385710906 -5.523100057094 -69.745485768000 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 -681.3136 -681.1541 -681.1320 -530.4059 -530.0377 -530.0305 -529.9604 -529.9583 -529.8976 -529.7691 -529.7587 -529.5496 -191.5016 -35.1148 -33.8215 -33.7889 -30.4076 -30.3264 -30.1375 -30.0693 -29.8641 -29.6439 -29.5482 -29.5113 -29.0932 -16.8539 -16.0227 -15.8605 -15.8064 -15.7762 -15.7586 -15.6982 -15.6438 -15.4545 -15.2977 -14.7531 -14.5775 -13.2270 -12.7841 -12.6823 -12.5418 -12.4511 -12.3758 -12.2693 -12.2638 -12.1813 -12.0702 -11.9866 -11.5021 -11.4286 -11.1193 -10.6385 -10.1618 -9.9374 -9.9096 -9.8552 -9.8126 -9.7676 -9.7321 -9.6823 -9.4959 2.9029 3.5622 4.2758 4.8053 5.0812 5.5487 5.9436 6.4435 6.9957 7.2377 7.6629 8.1981 8.4451 8.6894 9.0330 9.1961 9.4105 9.5094 9.8536 10.0122 11.3261 13.3386 13.8581 14.1143 15.5097 22.4360 22.6398 23.1353 23.1906 23.4584 23.7759 24.0942 24.4027 24.7837 25.2498 25.8245 25.8490 26.0521 26.3087 26.5403 26.6428 27.0646 27.4334 27.5591 27.6281 27.9633 28.3250 28.6231 29.0325 29.2053 29.5402 29.6872 29.9814 30.5065 30.8955 31.1018 31.3233 31.5403 31.6762 31.8243 31.9589 32.2314 32.5178 32.7606 33.1420 33.3666 33.5363 33.8737 34.3917 34.6946 35.0337 35.3757 35.8967 36.0168 36.8045 37.0539 37.4481 37.9177 38.2156 39.2864 40.1204 40.6374 40.8338 41.0974 42.2978 43.0216 45.4133 46.7097 46.9067 47.5066 47.5976 48.0408 48.1636 48.2162 48.3149 48.3433 48.4159 48.5268 48.6405 48.6577 48.7583 48.8225 48.8964 48.9428 49.0146 49.0629 49.1383 49.2447 49.3918 49.4887 49.5060 49.5857 49.6386 49.8222 49.9845 50.1330 50.7735 51.4639 52.3759 52.6258 53.4394 53.5829 53.9939 54.6668 54.8558 55.1716 55.7608 57.3613 58.0891 63.9400 65.2607 66.6928 67.2287 67.9193 68.3466 68.4963 68.8588 69.2234 69.6977 69.9677 70.4230 72.2639 72.6899 74.2212 74.2992 74.4751 74.5973 74.7513 74.9472 75.2800 76.9313 85.6059 87.6151 89.3465 89.4458 270.9486 687.2813 688.5796 690.8127 691.8143 693.6823 695.1902 695.7442 696.2083 697.6511 891.0886 891.4481 899.3411 -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 0.661702 -0.432636 -0.418018 -0.420717 -0.801061 0.476190 0.457288 0.456632 0.458974 -0.919473 0.450372 -0.912321 0.454301 0.450339 0.457186 -0.926173 0.452603 -0.925977 0.454909 -0.913272 0.457730 -0.944825 0.442155 0.462391 -0.876851 0.467147 0.466716 -0.943104 0.446578 0.461212 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 4.3383 9.4326 9.4180 9.4207 8.8011 0.5238 0.5427 0.5434 0.5410 8.9195 0.5496 8.9123 0.5457 0.5497 0.5428 8.9262 0.5474 8.9260 0.5451 8.9133 0.5423 8.9448 0.5578 0.5376 8.8769 0.5329 0.5333 8.9431 0.5534 0.5388 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 0.6617 -0.4326 -0.4180 -0.4207 -0.8011 0.4762 0.4573 0.4566 0.4590 -0.9195 0.4504 -0.9123 0.4543 0.4503 0.4572 -0.9262 0.4526 -0.9260 0.4549 -0.9133 0.4577 -0.9448 0.4422 0.4624 -0.8769 0.4671 0.4667 -0.9431 0.4466 0.4612 3.7234 0.9707 0.9737 0.9769 1.8458 0.7952 0.7954 0.8192 0.7740 1.6123 0.8269 1.6288 0.8228 0.7868 0.7764 1.6172 0.7989 1.6184 0.8212 1.6319 0.8179 1.5991 0.8317 0.8073 1.6692 0.7676 0.7795 1.6011 0.8241 0.8093 3.7234 0.9707 0.9737 0.9769 1.8458 0.7952 0.7954 0.8192 0.7740 1.6123 0.8269 1.6288 0.8228 0.7868 0.7764 1.6172 0.7989 1.6184 0.8212 1.6319 0.8179 1.5991 0.8317 0.8073 1.6692 0.7676 0.7795 1.6011 0.8241 0.8093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8349 0.9222 0.9125 0.9185 0.6265 0.1195 0.1170 0.1608 0.7428 0.1585 0.6624 0.7742 0.6668 0.7758 0.1359 0.1594 0.6620 0.7744 0.1607 0.7474 0.1622 0.6637 0.1574 0.6553 0.6970 0.6814 0.7656 0.7473 0.1276 0.6983 0.6853 0 1 0 2 0 3 0 4 4 5 4 23 4 29 5 19 6 17 7 11 7 15 8 19 9 10 9 13 9 22 10 27 11 12 11 14 12 17 15 16 15 20 17 18 18 21 19 20 21 22 21 23 24 25 24 26 24 28 27 28 27 29 -0.012807494 -1010.053644216628 8.06846 -9.33005 -1.26160 1.48702 -2.76293 -1.27591 9.04492 -10.04129 -0.99638 2.05240 5.21679 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:-.7391,-.2746,-.8014;-.0909,.3739,-1.9;-1.7348,.5907,-.3267;-1.3561,-1.4352,-1.3167;.1754,-.5743,.2665;.9008,-1.1892,.0125;.5703,2.3729,-1.2981;3.1102,.4088,-1.8277;1.7478,-2.9035,-.994;-1.8385,1.4344,2.8756;-1.6828,.4639,2.8454;3.4695,1.7404,-.7571;2.6276,2.2471,-.7801;-2.3592,1.6058,2.0849;3.4601,1.3166,.107;2.8286,-.34,-2.4013;1.9015,-.1487,-2.5816;1.0235,2.9958,-.719;.829,2.6558,.1837;2.207,-2.2041,-.5187;2.5143,-1.5882,-1.2231;.7188,1.7554,1.6869;-.1504,1.8003,2.1284;.6804,.8977,1.2207;-3.4259,-2.2029,1.0792;-3.8457,-1.3476,.9403;-2.8946,-2.3271,.2851;-1.2509,-1.2351,2.5987;-2.046,-1.6157,2.1823;-.661,-1.0725,1.8381; 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 1058.5851360288 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 1.949e-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 0.026 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:-.7391,-.2746,-.8014;-.0909,.3739,-1.9;-1.7348,.5907,-.3267;-1.3561,-1.4352,-1.3167;.1754,-.5743,.2665;.9008,-1.1892,.0125;.5703,2.3729,-1.2981;3.1102,.4088,-1.8277;1.7478,-2.9035,-.994;-1.8385,1.4344,2.8756;-1.6828,.4639,2.8454;3.4695,1.7404,-.7571;2.6276,2.2471,-.7801;-2.3592,1.6058,2.0849;3.4601,1.3166,.107;2.8286,-.34,-2.4013;1.9015,-.1487,-2.5816;1.0235,2.9958,-.719;.829,2.6558,.1837;2.207,-2.2041,-.5187;2.5143,-1.5882,-1.2231;.7188,1.7554,1.6869;-.1504,1.8003,2.1284;.6804,.8977,1.2207;-3.4259,-2.2029,1.0792;-3.8457,-1.3476,.9403;-2.8946,-2.3271,.2851;-1.2509,-1.2351,2.5987;-2.046,-1.6157,2.1823;-.661,-1.0725,1.8381; 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 2137 GEPOL Volume 1389.6876 GEPOL Surface-area 1021.1246 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14395432 1058.58513603 -2068.72909035 -3526.55985762 1457.83076727 -0.12592632 -2014.09245839 1003.94850407 2.00617108 61.000135438624 61.000135438624 122.000270877248 -64.222018473293 -5.523006479965 -69.745024953257 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 -681.3189 -681.1588 -681.1295 -530.4185 -530.0415 -530.0401 -529.9670 -529.9564 -529.9074 -529.7685 -529.7593 -529.5465 -191.5037 -35.1159 -33.8214 -33.7920 -30.4126 -30.3272 -30.1384 -30.0716 -29.8665 -29.6458 -29.5510 -29.5144 -29.0954 -16.8518 -16.0199 -15.8604 -15.8062 -15.7743 -15.7579 -15.6971 -15.6443 -15.4529 -15.2963 -14.7542 -14.5768 -13.2301 -12.7863 -12.6871 -12.5444 -12.4527 -12.3791 -12.2714 -12.2655 -12.1840 -12.0716 -11.9888 -11.5048 -11.4286 -11.1213 -10.6417 -10.1665 -9.9392 -9.9106 -9.8578 -9.8153 -9.7701 -9.7325 -9.6844 -9.4963 2.9027 3.5632 4.2739 4.8002 5.0817 5.5488 5.9412 6.4385 6.9907 7.2406 7.6662 8.1935 8.4458 8.6867 9.0249 9.1965 9.4022 9.5054 9.8550 10.0107 11.3270 13.3355 13.8508 14.1157 15.5080 22.4363 22.6395 23.1271 23.1927 23.4622 23.7777 24.0985 24.3994 24.7828 25.2491 25.8255 25.8505 26.0537 26.3109 26.5380 26.6458 27.0655 27.4379 27.5639 27.6296 27.9740 28.3230 28.6225 29.0330 29.2053 29.5340 29.6804 29.9783 30.5115 30.8950 31.1045 31.3189 31.5393 31.6668 31.8181 31.9571 32.2279 32.5139 32.7567 33.1401 33.3603 33.5330 33.8667 34.3881 34.6893 35.0320 35.3750 35.8871 36.0101 36.8035 37.0438 37.4316 37.8907 38.2028 39.2821 40.1228 40.6321 40.8619 41.0952 42.2994 43.0210 45.4084 46.7110 46.8944 47.5110 47.5975 48.0333 48.1640 48.2138 48.3108 48.3392 48.4148 48.5263 48.6394 48.6574 48.7591 48.8199 48.8946 48.9417 49.0165 49.0603 49.1380 49.2435 49.3908 49.4835 49.5035 49.5863 49.6410 49.8195 49.9841 50.1312 50.7745 51.4708 52.3742 52.6234 53.4400 53.5845 54.0012 54.6695 54.8649 55.1708 55.7644 57.3562 58.0903 63.9380 65.2655 66.6881 67.2190 67.9139 68.3498 68.5039 68.8453 69.2439 69.6969 69.9698 70.4115 72.2626 72.6873 74.2111 74.2758 74.4621 74.5879 74.7322 74.9311 75.2707 76.9052 85.6011 87.6089 89.3391 89.4507 270.9427 687.2804 688.5790 690.8089 691.8032 693.6731 695.1870 695.7403 696.1956 697.6474 891.0866 891.4412 899.3359 -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 0.661747 -0.432633 -0.418094 -0.420707 -0.800980 0.476189 0.457340 0.456539 0.458996 -0.919477 0.450411 -0.912326 0.454298 0.450411 0.457197 -0.926195 0.452581 -0.925888 0.454885 -0.913292 0.457765 -0.944887 0.442146 0.462369 -0.877002 0.467089 0.466740 -0.942959 0.446617 0.461119 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 4.3383 9.4326 9.4181 9.4207 8.8010 0.5238 0.5427 0.5435 0.5410 8.9195 0.5496 8.9123 0.5457 0.5496 0.5428 8.9262 0.5474 8.9259 0.5451 8.9133 0.5422 8.9449 0.5579 0.5376 8.8770 0.5329 0.5333 8.9430 0.5534 0.5389 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 0.6617 -0.4326 -0.4181 -0.4207 -0.8010 0.4762 0.4573 0.4565 0.4590 -0.9195 0.4504 -0.9123 0.4543 0.4504 0.4572 -0.9262 0.4526 -0.9259 0.4549 -0.9133 0.4578 -0.9449 0.4421 0.4624 -0.8770 0.4671 0.4667 -0.9430 0.4466 0.4611 3.7233 0.9707 0.9736 0.9770 1.8459 0.7952 0.7953 0.8193 0.7740 1.6122 0.8269 1.6288 0.8228 0.7866 0.7764 1.6172 0.7990 1.6185 0.8212 1.6318 0.8179 1.5989 0.8317 0.8073 1.6690 0.7675 0.7797 1.6013 0.8240 0.8093 3.7233 0.9707 0.9736 0.9770 1.8459 0.7952 0.7953 0.8193 0.7740 1.6122 0.8269 1.6288 0.8228 0.7866 0.7764 1.6172 0.7990 1.6185 0.8212 1.6318 0.8179 1.5989 0.8317 0.8073 1.6690 0.7675 0.7797 1.6013 0.8240 0.8093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8347 0.9223 0.9121 0.9188 0.6267 0.1194 0.1168 0.1606 0.7428 0.1584 0.6627 0.7742 0.6669 0.7759 0.1358 0.1593 0.6622 0.7744 0.1605 0.7472 0.1621 0.6640 0.1571 0.6554 0.6972 0.6816 0.7658 0.7470 0.1275 0.6984 0.6857 0 1 0 2 0 3 0 4 4 5 4 23 4 29 5 19 6 17 7 11 7 15 8 19 9 10 9 13 9 22 10 27 11 12 11 14 12 17 15 16 15 20 17 18 18 21 19 20 21 22 21 23 24 25 24 26 24 28 27 28 27 29 -0.012801326 -1010.053775082013 8.04098 -9.31819 -1.27721 1.50734 -2.77299 -1.26565 9.03384 -10.03311 -0.99927 2.05710 5.22874 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:-.7352,-.2766,-.7973;-.0874,.3714,-1.8966;-1.7312,.5895,-.3244;-1.3511,-1.4383,-1.3121;.1781,-.5749,.2721;.9017,-1.1903,.0151;.5714,2.3739,-1.2996;3.1067,.409,-1.8322;1.7464,-2.9051,-.9983;-1.8403,1.4376,2.8799;-1.6822,.4676,2.8506;3.47,1.74,-.7601;2.6289,2.2475,-.7815;-2.3591,1.6079,2.0879;3.4615,1.316,.1038;2.8254,-.3399,-2.4055;1.8982,-.1467,-2.584;1.024,2.9982,-.7216;.8309,2.6597,.1814;2.2063,-2.2073,-.5205;2.5142,-1.5893,-1.2227;.7188,1.7606,1.6893;-.1501,1.8041,2.1312;.681,.9019,1.2253;-3.4273,-2.2063,1.0717;-3.845,-1.3504,.9297;-2.8947,-2.3299,.2786;-1.2567,-1.2355,2.6027;-2.0492,-1.6189,2.1836;-.6652,-1.075,1.8433; 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 1058.2371592896 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 1.949e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.064 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:-.7352,-.2766,-.7973;-.0874,.3714,-1.8966;-1.7312,.5895,-.3244;-1.3511,-1.4383,-1.3121;.1781,-.5749,.2721;.9017,-1.1903,.0151;.5714,2.3739,-1.2996;3.1067,.409,-1.8322;1.7464,-2.9051,-.9983;-1.8403,1.4376,2.8799;-1.6822,.4676,2.8506;3.47,1.74,-.7601;2.6289,2.2475,-.7815;-2.3591,1.6079,2.0879;3.4615,1.316,.1038;2.8254,-.3399,-2.4055;1.8982,-.1467,-2.584;1.024,2.9982,-.7216;.8309,2.6597,.1814;2.2063,-2.2073,-.5205;2.5142,-1.5893,-1.2227;.7188,1.7606,1.6893;-.1501,1.8041,2.1312;.681,.9019,1.2253;-3.4273,-2.2063,1.0717;-3.845,-1.3504,.9297;-2.8947,-2.3299,.2786;-1.2567,-1.2355,2.6027;-2.0492,-1.6189,2.1836;-.6652,-1.075,1.8433; 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 2138 GEPOL Volume 1390.0553 GEPOL Surface-area 1021.6518 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14383785 1058.23715929 -2068.38099714 -3525.85579968 1457.47480254 -0.12582151 -2014.08992399 1003.94608614 2.00617339 61.000139418291 61.000139418291 122.000278836583 -64.221724024048 -5.522779405172 -69.744503429220 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 -681.3176 -681.1585 -681.1316 -530.4088 -530.0417 -530.0400 -529.9675 -529.9553 -529.9022 -529.7800 -529.7632 -529.5516 -191.5052 -35.1159 -33.8205 -33.7932 -30.4103 -30.3262 -30.1375 -30.0718 -29.8681 -29.6496 -29.5554 -29.5185 -29.1021 -16.8484 -16.0076 -15.8593 -15.8066 -15.7708 -15.7545 -15.6953 -15.6434 -15.4491 -15.2932 -14.7537 -14.5752 -13.2324 -12.7885 -12.6904 -12.5441 -12.4560 -12.3806 -12.2751 -12.2645 -12.1835 -12.0719 -11.9901 -11.5057 -11.4280 -11.1220 -10.6485 -10.1651 -9.9406 -9.9118 -9.8590 -9.8152 -9.7716 -9.7358 -9.6897 -9.4995 2.9006 3.5642 4.2700 4.7954 5.0825 5.5475 5.9387 6.4381 6.9793 7.2366 7.6634 8.1918 8.4406 8.6783 9.0119 9.1918 9.3851 9.4928 9.8505 10.0015 11.3304 13.3319 13.8458 14.1067 15.5067 22.4413 22.6487 23.1223 23.1993 23.4667 23.7796 24.1007 24.3931 24.7813 25.2537 25.8291 25.8559 26.0614 26.3162 26.5370 26.6548 27.0685 27.4437 27.5702 27.6244 27.9896 28.3221 28.6204 29.0349 29.2059 29.5227 29.6578 29.9754 30.5059 30.8857 31.1003 31.3092 31.5205 31.6560 31.7983 31.9569 32.2177 32.5101 32.7569 33.1316 33.3603 33.5280 33.8601 34.3854 34.6839 35.0197 35.3769 35.8814 35.9977 36.8020 37.0382 37.4236 37.8882 38.1976 39.2797 40.1148 40.6196 40.8665 41.0965 42.2889 43.0197 45.4023 46.7107 46.8795 47.5110 47.5966 48.0286 48.1615 48.2114 48.3044 48.3344 48.4115 48.5346 48.6354 48.6539 48.7583 48.8154 48.8930 48.9417 49.0140 49.0593 49.1356 49.2423 49.3879 49.4850 49.5013 49.5922 49.6422 49.8134 49.9890 50.1260 50.7800 51.4699 52.3817 52.6222 53.4478 53.5938 54.0075 54.6853 54.8702 55.1683 55.7703 57.3558 58.0852 63.9372 65.2779 66.6703 67.2056 67.9095 68.3347 68.4854 68.8264 69.2775 69.6827 69.9785 70.3792 72.2615 72.6822 74.1863 74.2541 74.4623 74.5455 74.6994 74.9060 75.2288 76.8537 85.5865 87.5997 89.3277 89.4647 270.9344 687.2838 688.5759 690.7943 691.7855 693.6558 695.1583 695.7116 696.1716 697.6317 891.0878 891.4337 899.3312 -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 0.661666 -0.432629 -0.418141 -0.420771 -0.800878 0.476169 0.457376 0.456396 0.459077 -0.919401 0.450338 -0.912240 0.454287 0.450468 0.457195 -0.926306 0.452534 -0.925684 0.454836 -0.913138 0.457653 -0.944745 0.442112 0.462284 -0.877067 0.467023 0.466530 -0.942615 0.446564 0.461106 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 4.3383 9.4326 9.4181 9.4208 8.8009 0.5238 0.5426 0.5436 0.5409 8.9194 0.5497 8.9122 0.5457 0.5495 0.5428 8.9263 0.5475 8.9257 0.5452 8.9131 0.5423 8.9447 0.5579 0.5377 8.8771 0.5330 0.5335 8.9426 0.5534 0.5389 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 0.6617 -0.4326 -0.4181 -0.4208 -0.8009 0.4762 0.4574 0.4564 0.4591 -0.9194 0.4503 -0.9122 0.4543 0.4505 0.4572 -0.9263 0.4525 -0.9257 0.4548 -0.9131 0.4577 -0.9447 0.4421 0.4623 -0.8771 0.4670 0.4665 -0.9426 0.4466 0.4611 3.7234 0.9709 0.9735 0.9770 1.8460 0.7952 0.7952 0.8194 0.7740 1.6121 0.8270 1.6288 0.8227 0.7865 0.7764 1.6170 0.7992 1.6186 0.8213 1.6320 0.8180 1.5989 0.8317 0.8073 1.6688 0.7676 0.7799 1.6016 0.8240 0.8092 3.7234 0.9709 0.9735 0.9770 1.8460 0.7952 0.7952 0.8194 0.7740 1.6121 0.8270 1.6288 0.8227 0.7865 0.7764 1.6170 0.7992 1.6186 0.8213 1.6320 0.8180 1.5989 0.8317 0.8073 1.6688 0.7676 0.7799 1.6016 0.8240 0.8092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8345 0.9223 0.9117 0.9193 0.6272 0.1191 0.1163 0.1603 0.7429 0.1581 0.6631 0.7741 0.6674 0.7759 0.1354 0.1589 0.6625 0.7744 0.1602 0.7471 0.1616 0.6646 0.1565 0.6559 0.6975 0.6820 0.7659 0.7471 0.1271 0.6988 0.6862 0 1 0 2 0 3 0 4 4 5 4 23 4 29 5 19 6 17 7 11 7 15 8 19 9 10 9 13 9 22 10 27 11 12 11 14 12 17 15 16 15 20 17 18 18 21 19 20 21 22 21 23 24 25 24 26 24 28 27 28 27 29 -0.012789441 -1010.053759262743 8.01343 -9.28296 -1.26954 1.52600 -2.78961 -1.26360 8.99955 -10.00295 -1.00340 2.05310 5.21856 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:-.7301,-.2784,-.7904;-.0824,.3701,-1.8898;-1.7266,.5875,-.3184;-1.3442,-1.4409,-1.3057;.1822,-.5758,.28;.9043,-1.1914,.0203;.5721,2.3773,-1.3029;3.104,.4072,-1.8364;1.7454,-2.9089,-.9977;-1.8385,1.4406,2.8857;-1.688,.4697,2.8559;3.4717,1.7399,-.7643;2.6307,2.247,-.7871;-2.3611,1.6147,2.0971;3.4615,1.3154,.0994;2.8228,-.3394,-2.4125;1.8946,-.1458,-2.5863;1.0256,3.0009,-.7247;.8314,2.6635,.1779;2.207,-2.2092,-.5245;2.511,-1.5938,-1.2301;.72,1.7673,1.6935;-.1495,1.8107,2.1339;.6826,.9085,1.2301;-3.4258,-2.2128,1.0594;-3.8469,-1.3586,.9175;-2.8926,-2.3318,.2656;-1.264,-1.2385,2.6084;-2.0565,-1.6182,2.1858;-.6718,-1.0763,1.8503; 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 1057.8421538682 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 1.949e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 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:-.7301,-.2784,-.7904;-.0824,.3701,-1.8898;-1.7266,.5875,-.3184;-1.3442,-1.4409,-1.3057;.1822,-.5758,.28;.9043,-1.1914,.0203;.5721,2.3773,-1.3029;3.104,.4072,-1.8364;1.7454,-2.9089,-.9977;-1.8385,1.4406,2.8857;-1.688,.4697,2.8559;3.4717,1.7399,-.7643;2.6307,2.247,-.7871;-2.3611,1.6147,2.0971;3.4615,1.3154,.0994;2.8228,-.3394,-2.4125;1.8946,-.1458,-2.5863;1.0256,3.0009,-.7247;.8314,2.6635,.1779;2.207,-2.2092,-.5245;2.511,-1.5938,-1.2301;.72,1.7673,1.6935;-.1495,1.8107,2.1339;.6826,.9085,1.2301;-3.4258,-2.2128,1.0594;-3.8469,-1.3586,.9175;-2.8926,-2.3318,.2656;-1.264,-1.2385,2.6084;-2.0565,-1.6182,2.1858;-.6718,-1.0763,1.8503; 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 2141 GEPOL Volume 1390.3425 GEPOL Surface-area 1022.3318 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14373264 1057.84215387 -2067.98588650 -3525.07287927 1457.08699277 -0.12583888 -2014.09037100 1003.94663837 2.00617273 61.000139928450 61.000139928450 122.000279856900 -64.221523753735 -5.522512366784 -69.744036120520 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 -681.3197 -681.1640 -681.1286 -530.4090 -530.0462 -530.0390 -529.9718 -529.9549 -529.9099 -529.7812 -529.7617 -529.5508 -191.5040 -35.1165 -33.8197 -33.7960 -30.4050 -30.3249 -30.1386 -30.0724 -29.8706 -29.6520 -29.5600 -29.5222 -29.1060 -16.8443 -15.9981 -15.8581 -15.8064 -15.7701 -15.7521 -15.6934 -15.6420 -15.4477 -15.2895 -14.7541 -14.5735 -13.2336 -12.7875 -12.6929 -12.5451 -12.4566 -12.3807 -12.2741 -12.2650 -12.1861 -12.0725 -11.9928 -11.5071 -11.4267 -11.1233 -10.6548 -10.1637 -9.9393 -9.9138 -9.8631 -9.8199 -9.7753 -9.7369 -9.6934 -9.5008 2.8998 3.5662 4.2660 4.7876 5.0839 5.5479 5.9350 6.4314 6.9634 7.2365 7.6645 8.1874 8.4395 8.6677 8.9963 9.1842 9.3649 9.4792 9.8467 9.9893 11.3341 13.3292 13.8420 14.0958 15.5098 22.4452 22.6602 23.1266 23.2065 23.4760 23.7802 24.1016 24.3899 24.7834 25.2589 25.8324 25.8648 26.0688 26.3249 26.5388 26.6599 27.0728 27.4468 27.5808 27.6265 28.0075 28.3169 28.6166 29.0174 29.1944 29.5046 29.6370 29.9702 30.5037 30.8699 31.0955 31.3021 31.5030 31.6391 31.7718 31.9562 32.2074 32.5022 32.7538 33.1223 33.3587 33.5280 33.8492 34.3865 34.6744 35.0093 35.3798 35.8637 35.9866 36.8032 37.0216 37.3974 37.8531 38.1867 39.2755 40.1049 40.6132 40.8948 41.0835 42.2871 43.0165 45.4043 46.7087 46.8660 47.5159 47.5970 48.0232 48.1603 48.2113 48.2996 48.3290 48.4086 48.5409 48.6338 48.6559 48.7607 48.8119 48.8910 48.9400 49.0160 49.0557 49.1327 49.2400 49.3857 49.4762 49.5007 49.5986 49.6433 49.8051 49.9953 50.1208 50.7794 51.4804 52.3801 52.6156 53.4569 53.5970 54.0166 54.7033 54.8878 55.1716 55.7775 57.3706 58.0866 63.9374 65.2897 66.6595 67.1952 67.9057 68.3313 68.4746 68.8082 69.3022 69.6655 69.9908 70.3355 72.2625 72.6814 74.1477 74.2121 74.3959 74.5193 74.6578 74.8798 75.2047 76.8074 85.5709 87.5949 89.3229 89.4750 270.9289 687.2863 688.5658 690.7689 691.7596 693.6376 695.1273 695.6816 696.1483 697.6121 891.0923 891.4238 899.3305 -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 0.661292 -0.432600 -0.418148 -0.420847 -0.800517 0.476084 0.457435 0.455999 0.459120 -0.918975 0.450215 -0.912105 0.454220 0.450719 0.457201 -0.926325 0.452519 -0.925189 0.454662 -0.912916 0.457457 -0.944500 0.442078 0.462035 -0.877314 0.466765 0.466288 -0.941931 0.446306 0.460969 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 4.3387 9.4326 9.4181 9.4208 8.8005 0.5239 0.5426 0.5440 0.5409 8.9190 0.5498 8.9121 0.5458 0.5493 0.5428 8.9263 0.5475 8.9252 0.5453 8.9129 0.5425 8.9445 0.5579 0.5380 8.8773 0.5332 0.5337 8.9419 0.5537 0.5390 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 0.6613 -0.4326 -0.4181 -0.4208 -0.8005 0.4761 0.4574 0.4560 0.4591 -0.9190 0.4502 -0.9121 0.4542 0.4507 0.4572 -0.9263 0.4525 -0.9252 0.4547 -0.9129 0.4575 -0.9445 0.4421 0.4620 -0.8773 0.4668 0.4663 -0.9419 0.4463 0.4610 3.7239 0.9711 0.9734 0.9771 1.8463 0.7951 0.7951 0.8197 0.7739 1.6125 0.8270 1.6289 0.8228 0.7861 0.7764 1.6168 0.7993 1.6190 0.8214 1.6320 0.8181 1.5989 0.8316 0.8074 1.6682 0.7677 0.7804 1.6021 0.8241 0.8092 3.7239 0.9711 0.9734 0.9771 1.8463 0.7951 0.7951 0.8197 0.7739 1.6125 0.8270 1.6289 0.8228 0.7861 0.7764 1.6168 0.7993 1.6190 0.8214 1.6320 0.8181 1.5989 0.8316 0.8074 1.6682 0.7677 0.7804 1.6021 0.8241 0.8092 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8343 0.9225 0.9109 0.9201 0.6283 0.1185 0.1156 0.1593 0.7430 0.1577 0.6639 0.7741 0.6684 0.7759 0.1349 0.1579 0.6631 0.7745 0.1597 0.7468 0.1609 0.6657 0.1555 0.6568 0.6981 0.6829 0.7662 0.7469 0.1262 0.6999 0.6870 0 1 0 2 0 3 0 4 4 5 4 23 4 29 5 19 6 17 7 11 7 15 8 19 9 10 9 13 9 22 10 27 11 12 11 14 12 17 15 16 15 20 17 18 18 21 19 20 21 22 21 23 24 25 24 26 24 28 27 28 27 29 -0.012773350 -1010.053756141854 7.95047 -9.24620 -1.29573 1.54600 -2.79903 -1.25303 8.94170 -9.94834 -1.00664 2.06454 5.24765 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:-.7251,-.2789,-.7824;-.0761,.3692,-1.8813;-1.7229,.5863,-.3124;-1.3372,-1.4421,-1.2987;.186,-.5761,.2889;.9078,-1.192,.0286;.5725,2.3767,-1.3045;3.1036,.4053,-1.8445;1.743,-2.9114,-1.0004;-1.8389,1.4448,2.8929;-1.6914,.4739,2.8613;3.4721,1.7384,-.7698;2.6329,2.2486,-.7909;-2.3634,1.6216,2.106;3.4615,1.313,.0935;2.8185,-.3411,-2.4188;1.8899,-.1462,-2.5889;1.0263,3.0028,-.7295;.8323,2.6702,.1747;2.2065,-2.2125,-.5287;2.5081,-1.597,-1.2346;.7192,1.7747,1.6956;-.1493,1.8162,2.1384;.6856,.9135,1.237;-3.4237,-2.2214,1.044;-3.8534,-1.3706,.9061;-2.8831,-2.3288,.2529;-1.2748,-1.2385,2.6123;-2.063,-1.6193,2.1835;-.6747,-1.0787,1.8598; 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 1057.5989532642 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 1.951e-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 0.022 sec Total time needed 0.035 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:-.7251,-.2789,-.7824;-.0761,.3692,-1.8813;-1.7229,.5863,-.3124;-1.3372,-1.4421,-1.2987;.186,-.5761,.2889;.9078,-1.192,.0286;.5725,2.3767,-1.3045;3.1036,.4053,-1.8445;1.743,-2.9114,-1.0004;-1.8389,1.4448,2.8929;-1.6914,.4739,2.8613;3.4721,1.7384,-.7698;2.6329,2.2486,-.7909;-2.3634,1.6216,2.106;3.4615,1.313,.0935;2.8185,-.3411,-2.4188;1.8899,-.1462,-2.5889;1.0263,3.0028,-.7295;.8323,2.6702,.1747;2.2065,-2.2125,-.5287;2.5081,-1.597,-1.2346;.7192,1.7747,1.6956;-.1493,1.8162,2.1384;.6856,.9135,1.237;-3.4237,-2.2214,1.044;-3.8534,-1.3706,.9061;-2.8831,-2.3288,.2529;-1.2748,-1.2385,2.6123;-2.063,-1.6193,2.1835;-.6747,-1.0787,1.8598; 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 2139 GEPOL Volume 1390.3012 GEPOL Surface-area 1022.6258 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14371401 1057.59895326 -2067.74266727 -3524.60109639 1456.85842912 -0.12561485 -2014.08870144 1003.94498743 2.00617437 61.000139262578 61.000139262578 122.000278525156 -64.221205244778 -5.522318795794 -69.743524040572 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 -681.3232 -681.1686 -681.1310 -530.4027 -530.0456 -530.0388 -529.9735 -529.9530 -529.9105 -529.7869 -529.7624 -529.5500 -191.5049 -35.1200 -33.8230 -33.7997 -30.3939 -30.3218 -30.1382 -30.0710 -29.8709 -29.6527 -29.5627 -29.5241 -29.1074 -16.8440 -15.9947 -15.8592 -15.8060 -15.7711 -15.7529 -15.6941 -15.6415 -15.4496 -15.2886 -14.7568 -14.5759 -13.2344 -12.7877 -12.6917 -12.5451 -12.4598 -12.3791 -12.2720 -12.2647 -12.1844 -12.0697 -11.9902 -11.5071 -11.4272 -11.1263 -10.6572 -10.1606 -9.9411 -9.9139 -9.8630 -9.8205 -9.7760 -9.7388 -9.6968 -9.4996 2.9010 3.5721 4.2643 4.7829 5.0869 5.5471 5.9347 6.4273 6.9516 7.2323 7.6654 8.1833 8.4377 8.6613 8.9870 9.1754 9.3449 9.4656 9.8449 9.9863 11.3271 13.3296 13.8357 14.0910 15.5087 22.4538 22.6760 23.1352 23.2151 23.4838 23.7926 24.1133 24.3928 24.7811 25.2623 25.8358 25.8690 26.0690 26.3266 26.5362 26.6572 27.0730 27.4426 27.5865 27.6224 28.0160 28.3086 28.6110 29.0147 29.1913 29.4890 29.6154 29.9710 30.5015 30.8600 31.0956 31.2909 31.4902 31.6213 31.7483 31.9628 32.1969 32.4907 32.7528 33.1130 33.3490 33.5331 33.8426 34.3837 34.6702 34.9957 35.3815 35.8469 35.9704 36.8053 37.0066 37.3751 37.8262 38.1764 39.2639 40.0987 40.5974 40.9380 41.0862 42.2749 43.0157 45.4037 46.7073 46.8583 47.5205 47.6007 48.0228 48.1600 48.2134 48.3004 48.3299 48.4062 48.5457 48.6342 48.6529 48.7588 48.8099 48.8919 48.9382 49.0158 49.0545 49.1354 49.2403 49.3868 49.4722 49.5012 49.6031 49.6476 49.8056 50.0025 50.1235 50.7905 51.4967 52.3924 52.6094 53.4756 53.6042 54.0291 54.7195 54.9106 55.1722 55.7795 57.3591 58.0776 63.9391 65.2980 66.6499 67.1660 67.8847 68.3262 68.4692 68.7922 69.2982 69.6426 69.9859 70.2960 72.2609 72.6755 74.1174 74.2006 74.3872 74.4803 74.6304 74.8502 75.1948 76.7528 85.5710 87.5935 89.3286 89.4717 270.9316 687.2882 688.5668 690.7505 691.7380 693.6185 695.0951 695.6449 696.1019 697.5823 891.0951 891.4182 899.3249 -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 0.661046 -0.432497 -0.417981 -0.420864 -0.800191 0.475927 0.457521 0.455837 0.459125 -0.918766 0.450243 -0.912023 0.454163 0.450851 0.457187 -0.926454 0.452589 -0.925008 0.454569 -0.912881 0.457343 -0.944327 0.442073 0.461898 -0.877806 0.466552 0.466188 -0.941414 0.446204 0.460897 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 4.3390 9.4325 9.4180 9.4209 8.8002 0.5241 0.5425 0.5442 0.5409 8.9188 0.5498 8.9120 0.5458 0.5491 0.5428 8.9265 0.5474 8.9250 0.5454 8.9129 0.5427 8.9443 0.5579 0.5381 8.8778 0.5334 0.5338 8.9414 0.5538 0.5391 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 0.6610 -0.4325 -0.4180 -0.4209 -0.8002 0.4759 0.4575 0.4558 0.4591 -0.9188 0.4502 -0.9120 0.4542 0.4509 0.4572 -0.9265 0.4526 -0.9250 0.4546 -0.9129 0.4573 -0.9443 0.4421 0.4619 -0.8778 0.4666 0.4662 -0.9414 0.4462 0.4609 3.7242 0.9714 0.9736 0.9773 1.8466 0.7951 0.7951 0.8198 0.7740 1.6127 0.8268 1.6289 0.8227 0.7859 0.7764 1.6167 0.7994 1.6192 0.8214 1.6318 0.8182 1.5987 0.8315 0.8075 1.6673 0.7679 0.7810 1.6023 0.8241 0.8091 3.7242 0.9714 0.9736 0.9773 1.8466 0.7951 0.7951 0.8198 0.7740 1.6127 0.8268 1.6289 0.8227 0.7859 0.7764 1.6167 0.7994 1.6192 0.8214 1.6318 0.8182 1.5987 0.8315 0.8075 1.6673 0.7679 0.7810 1.6023 0.8241 0.8091 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8338 0.9230 0.9097 0.9206 0.6294 0.1179 0.1150 0.1584 0.7428 0.1572 0.6645 0.7741 0.6691 0.7759 0.1345 0.1570 0.6636 0.7745 0.1592 0.7464 0.1605 0.6667 0.1545 0.6573 0.6984 0.6835 0.7665 0.7461 0.1257 0.7004 0.6877 0 1 0 2 0 3 0 4 4 5 4 23 4 29 5 19 6 17 7 11 7 15 8 19 9 10 9 13 9 22 10 27 11 12 11 14 12 17 15 16 15 20 17 18 18 21 19 20 21 22 21 23 24 25 24 26 24 28 27 28 27 29 -0.012759844 -1010.053763242908 7.90802 -9.20152 -1.29350 1.55965 -2.80087 -1.24121 8.88752 -9.88578 -0.99826 2.05189 5.21549 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:-.7251,-.2789,-.7824;-.0761,.3692,-1.8813;-1.7229,.5863,-.3124;-1.3372,-1.4421,-1.2987;.186,-.5761,.2889;.9078,-1.192,.0286;.5725,2.3767,-1.3045;3.1036,.4053,-1.8445;1.743,-2.9114,-1.0004;-1.8389,1.4448,2.8929;-1.6914,.4739,2.8613;3.4721,1.7384,-.7698;2.6329,2.2486,-.7909;-2.3634,1.6216,2.106;3.4615,1.313,.0935;2.8185,-.3411,-2.4188;1.8899,-.1462,-2.5889;1.0263,3.0028,-.7295;.8323,2.6702,.1747;2.2065,-2.2125,-.5287;2.5081,-1.597,-1.2346;.7192,1.7747,1.6956;-.1493,1.8162,2.1384;.6856,.9135,1.237;-3.4237,-2.2214,1.044;-3.8534,-1.3706,.9061;-2.8831,-2.3288,.2529;-1.2748,-1.2385,2.6123;-2.063,-1.6193,2.1835;-.6747,-1.0787,1.8598; 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 1057.5989532642 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 1.951e-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 0.019 sec Total time needed 0.030 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:-.7251,-.2789,-.7824;-.0761,.3692,-1.8813;-1.7229,.5863,-.3124;-1.3372,-1.4421,-1.2987;.186,-.5761,.2889;.9078,-1.192,.0286;.5725,2.3767,-1.3045;3.1036,.4053,-1.8445;1.743,-2.9114,-1.0004;-1.8389,1.4448,2.8929;-1.6914,.4739,2.8613;3.4721,1.7384,-.7698;2.6329,2.2486,-.7909;-2.3634,1.6216,2.106;3.4615,1.313,.0935;2.8185,-.3411,-2.4188;1.8899,-.1462,-2.5889;1.0263,3.0028,-.7295;.8323,2.6702,.1747;2.2065,-2.2125,-.5287;2.5081,-1.597,-1.2346;.7192,1.7747,1.6956;-.1493,1.8162,2.1384;.6856,.9135,1.237;-3.4237,-2.2214,1.044;-3.8534,-1.3706,.9061;-2.8831,-2.3288,.2529;-1.2748,-1.2385,2.6123;-2.063,-1.6193,2.1835;-.6747,-1.0787,1.8598; 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 2139 GEPOL Volume 1390.3012 GEPOL Surface-area 1022.6258 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14370138 1057.59895326 -2067.74265464 -3524.60038231 1456.85772767 -0.12561377 -2014.08759835 1003.94389697 2.00617545 61.000139268323 61.000139268323 122.000278536646 -64.221177564279 -5.522317534925 -69.743495099204 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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