Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.4124,-1.5539,-.5722;-2.7894,-1.5389,-.8615;-1.2336,-2.1313,.707;-.7753,-2.3787,-1.5206;-.8479,-.2248,-.5458;-1.0897,.3393,-1.3163;.6819,3.4397,1.571;1.1026,1.0865,2.1779;1.8722,-2.5375,-1.1331;1.868,.5318,-.6596;2.0398,.6844,.2933;-1.2992,1.5996,-2.5063;-.578,2.1854,-2.1778;.9409,.2198,-.6575;-2.1093,2.0257,-2.2094;1.9725,.679,2.1157;1.7907,-.2864,2.1217;-.145,3.5831,1.101;-.673,2.7751,1.2887;2.6317,-2.147,-.6878;2.4791,-1.1844,-.772;.7592,3.0499,-1.4551;.4055,3.3036,-.5761;1.2938,2.2611,-1.2577;-1.5945,1.3186,1.5491;-1.2452,.8845,2.3337;-1.3161,.7407,.8023;1.5294,-2.0279,1.889;.5911,-2.0635,1.6671;1.9716,-2.1523,1.0247; 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 1058.2703949669 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 1.926e-02 Time for diagonalization 0.030 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.055 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.4124,-1.5539,-.5722;-2.7894,-1.5389,-.8615;-1.2336,-2.1313,.707;-.7753,-2.3787,-1.5206;-.8479,-.2248,-.5458;-1.0897,.3393,-1.3163;.6819,3.4397,1.571;1.1026,1.0865,2.1779;1.8722,-2.5375,-1.1331;1.868,.5318,-.6596;2.0398,.6844,.2933;-1.2992,1.5996,-2.5063;-.578,2.1854,-2.1778;.9409,.2198,-.6575;-2.1093,2.0257,-2.2094;1.9725,.679,2.1157;1.7907,-.2864,2.1217;-.145,3.5831,1.101;-.673,2.7751,1.2887;2.6317,-2.147,-.6878;2.4791,-1.1844,-.772;.7592,3.0499,-1.4551;.4055,3.3036,-.5761;1.2938,2.2611,-1.2577;-1.5945,1.3186,1.5491;-1.2452,.8845,2.3337;-1.3161,.7407,.8023;1.5294,-2.0279,1.889;.5911,-2.0635,1.6671;1.9716,-2.1523,1.0247; 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 2147 GEPOL Volume 1385.9033 GEPOL Surface-area 1032.4635 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14928822 1058.27039497 -2068.41968319 -3525.11185430 1456.69217112 -0.14086734 -2014.09865086 1003.94936264 2.00617554 61.000051087808 61.000051087808 122.000102175617 -64.222492396908 -5.525156639483 -69.747649036391 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 -681.2385 -681.0482 -681.0302 -530.0981 -530.0701 -530.0593 -530.0054 -530.0034 -529.9957 -529.9800 -529.7702 -529.6435 -191.4557 -35.0641 -33.8063 -33.6865 -30.4191 -30.2516 -30.0689 -29.9611 -29.9333 -29.8673 -29.5861 -29.4470 -29.1657 -16.8977 -15.9436 -15.8716 -15.8595 -15.7460 -15.7265 -15.6707 -15.6478 -15.4592 -15.4354 -14.6825 -14.5657 -13.1424 -12.7738 -12.7250 -12.5817 -12.4174 -12.3866 -12.3311 -12.2281 -12.1297 -12.0086 -11.9190 -11.5522 -11.4810 -11.0303 -10.5389 -10.0245 -9.9778 -9.9510 -9.9037 -9.8711 -9.8270 -9.7913 -9.6896 -9.5493 2.4717 3.7907 4.1839 4.7639 5.6209 5.7411 6.1945 6.6007 7.3075 7.6263 7.8500 8.1387 8.5302 8.6983 8.9238 9.0929 9.1108 9.3852 9.6602 9.7568 11.7912 13.0288 13.6781 14.1411 15.4641 22.2709 22.6128 22.9776 23.5604 23.7548 24.1486 24.3279 24.4466 24.8158 25.3677 25.6002 25.7903 26.1427 26.3667 26.7414 26.9213 26.9888 27.1756 27.7540 27.8519 28.2497 28.4649 28.6543 28.9812 29.3665 29.9691 30.3381 30.5874 30.9010 31.1721 31.5927 31.7381 31.8526 31.9242 32.2039 32.4931 32.9095 32.9556 33.1422 33.4171 33.6380 33.6996 33.9044 34.2709 34.5431 35.2039 35.5258 35.5937 36.5934 36.7864 36.9737 37.4609 37.8004 38.0369 38.6873 38.9624 39.4661 40.0779 40.6578 41.8318 43.2859 45.3436 46.5861 46.8521 47.6789 47.9551 48.1036 48.1464 48.2592 48.3486 48.4504 48.4520 48.5881 48.6098 48.7474 48.7805 48.8080 48.8386 48.9227 49.0138 49.0827 49.2384 49.3400 49.3948 49.4717 49.5424 49.6342 49.7892 49.9202 50.1913 50.4678 50.9263 51.4641 52.0258 52.3062 52.7151 53.7256 54.0222 54.5483 55.2439 55.3553 55.9100 56.4462 57.5961 63.7183 66.5620 67.0094 67.5155 68.0393 68.2688 68.6169 69.1491 69.4973 69.7739 70.2055 70.2978 72.0699 73.4645 73.9410 74.2814 74.5650 74.7123 74.9317 75.0682 75.3302 76.3232 85.3922 87.5119 89.1980 89.4610 271.2196 688.0464 689.4952 690.5537 692.9141 693.9025 695.3459 695.7506 696.4488 697.6024 890.6765 891.1090 899.0921 -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 0.673302 -0.421078 -0.425154 -0.421645 -0.804495 0.479807 0.457972 0.449374 0.455591 -0.923917 0.451032 -0.915593 0.456126 0.460375 0.457636 -0.919792 0.454229 -0.918400 0.460632 -0.909961 0.455376 -0.942341 0.447970 0.446098 -0.921087 0.460297 0.477935 -0.924639 0.456117 0.448234 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 4.3267 9.4211 9.4252 9.4216 8.8045 0.5202 0.5420 0.5506 0.5444 8.9239 0.5490 8.9156 0.5439 0.5396 0.5424 8.9198 0.5458 8.9184 0.5394 8.9100 0.5446 8.9423 0.5520 0.5539 8.9211 0.5397 0.5221 8.9246 0.5439 0.5518 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 0.6733 -0.4211 -0.4252 -0.4216 -0.8045 0.4798 0.4580 0.4494 0.4556 -0.9239 0.4510 -0.9156 0.4561 0.4604 0.4576 -0.9198 0.4542 -0.9184 0.4606 -0.9100 0.4554 -0.9423 0.4480 0.4461 -0.9211 0.4603 0.4779 -0.9246 0.4561 0.4482 3.7073 0.9719 0.9725 0.9730 1.8495 0.7889 0.7761 0.7959 0.7840 1.6592 0.8236 1.6251 0.8206 0.8103 0.7749 1.6151 0.8217 1.6219 0.8147 1.6304 0.8172 1.5984 0.8276 0.8214 1.6261 0.7746 0.7963 1.6163 0.8021 0.8260 3.7073 0.9719 0.9725 0.9730 1.8495 0.7889 0.7761 0.7959 0.7840 1.6592 0.8236 1.6251 0.8206 0.8103 0.7749 1.6151 0.8217 1.6219 0.8147 1.6304 0.8172 1.5984 0.8276 0.8214 1.6261 0.7746 0.7963 1.6163 0.8021 0.8260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9383 0.8706 0.9255 0.8978 0.6153 0.1253 0.1479 0.1629 0.7726 0.7624 0.7683 0.6755 0.6722 0.1365 0.1147 0.1476 0.6546 0.7757 0.1658 0.6671 0.1538 0.6603 0.1500 0.1527 0.6797 0.1449 0.6776 0.7062 0.7704 0.6395 0.7329 0.6824 0 1 0 2 0 3 0 4 4 5 4 13 4 26 5 11 6 17 7 15 8 19 9 10 9 13 9 20 9 23 10 15 11 12 11 14 12 21 15 16 16 27 17 18 17 22 18 24 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013262225 -1010.058512895329 14.34718 -14.20279 0.14439 18.86269 -17.28611 1.57658 6.18623 -4.50649 1.67974 2.30825 5.86709 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.4097,-1.5531,-.5761;-2.7857,-1.54,-.8688;-1.2327,-2.1372,.7008;-.7683,-2.3717,-1.5268;-.8482,-.2227,-.5429;-1.0904,.3432,-1.3121;.6786,3.4433,1.5788;1.0999,1.0776,2.1872;1.8717,-2.5423,-1.1388;1.8683,.5282,-.6588;2.0384,.6913,.2929;-1.3023,1.5985,-2.5051;-.5809,2.1841,-2.1761;.9383,.2243,-.6563;-2.112,2.0293,-2.2147;1.9741,.6818,2.1117;1.8058,-.2866,2.1249;-.1431,3.5816,1.0973;-.6716,2.7732,1.2839;2.624,-2.1526,-.6818;2.476,-1.19,-.7734;.7592,3.048,-1.4571;.4031,3.3006,-.5787;1.2914,2.2575,-1.2595;-1.5929,1.3189,1.5544;-1.2265,.8863,2.332;-1.3283,.7414,.8025;1.525,-2.0252,1.8947;.5882,-2.0635,1.6678;1.9721,-2.1425,1.0319; 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 1058.4629871721 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 1.924e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.038 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.4097,-1.5531,-.5761;-2.7857,-1.54,-.8688;-1.2327,-2.1372,.7008;-.7683,-2.3717,-1.5268;-.8482,-.2227,-.5429;-1.0904,.3432,-1.3121;.6786,3.4433,1.5788;1.0999,1.0776,2.1872;1.8717,-2.5423,-1.1388;1.8683,.5282,-.6588;2.0384,.6913,.2929;-1.3023,1.5985,-2.5051;-.5809,2.1841,-2.1761;.9383,.2243,-.6563;-2.112,2.0293,-2.2147;1.9741,.6818,2.1117;1.8058,-.2866,2.1249;-.1431,3.5816,1.0973;-.6716,2.7732,1.2839;2.624,-2.1526,-.6818;2.476,-1.19,-.7734;.7592,3.048,-1.4571;.4031,3.3006,-.5787;1.2914,2.2575,-1.2595;-1.5929,1.3189,1.5544;-1.2265,.8863,2.332;-1.3283,.7414,.8025;1.525,-2.0252,1.8947;.5882,-2.0635,1.6678;1.9721,-2.1425,1.0319; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2155 GEPOL Volume 1385.4414 GEPOL Surface-area 1031.4132 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14937115 1058.46298717 -2068.61235833 -3525.53443960 1456.92208127 -0.14071148 -2014.09656658 1003.94719542 2.00617779 61.000060890773 61.000060890773 122.000121781546 -64.222343527781 -5.525209115720 -69.747552643501 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 -681.2402 -681.0466 -681.0308 -530.0914 -530.0644 -530.0610 -530.0058 -530.0011 -529.9978 -529.9826 -529.7703 -529.6447 -191.4567 -35.0643 -33.8056 -33.6874 -30.4157 -30.2517 -30.0698 -29.9605 -29.9296 -29.8665 -29.5839 -29.4448 -29.1657 -16.8969 -15.9513 -15.8765 -15.8536 -15.7433 -15.7277 -15.6571 -15.6440 -15.4585 -15.4348 -14.6828 -14.5657 -13.1463 -12.7758 -12.7381 -12.5810 -12.4168 -12.3835 -12.3279 -12.2255 -12.1329 -12.0078 -11.9207 -11.5513 -11.4799 -11.0304 -10.5394 -10.0228 -9.9778 -9.9491 -9.9036 -9.8653 -9.8233 -9.7867 -9.6912 -9.5514 2.4702 3.7984 4.1773 4.7683 5.6228 5.7382 6.1856 6.6156 7.2985 7.6299 7.8481 8.1531 8.5235 8.7080 8.9355 9.0993 9.1189 9.3855 9.6616 9.7600 11.7939 13.0272 13.6765 14.1396 15.4605 22.2841 22.6089 22.9739 23.5576 23.7424 24.1456 24.3176 24.4513 24.8253 25.3763 25.5987 25.7946 26.1322 26.3434 26.7428 26.9303 26.9983 27.1586 27.7559 27.8671 28.2597 28.4636 28.6678 28.9793 29.3742 29.9759 30.3522 30.5813 30.9117 31.1715 31.5876 31.7326 31.8522 31.9335 32.2037 32.4901 32.9258 32.9532 33.1387 33.4102 33.6317 33.7061 33.9067 34.2778 34.5465 35.2097 35.5295 35.5981 36.6107 36.7871 36.9673 37.4597 37.7961 38.0349 38.6728 38.9658 39.4097 40.0835 40.6710 41.8371 43.2725 45.3463 46.5884 46.8585 47.6775 47.9626 48.1043 48.1480 48.2618 48.3457 48.4437 48.4500 48.5765 48.6023 48.7524 48.7794 48.8037 48.8395 48.9308 49.0199 49.0807 49.2439 49.3301 49.3866 49.4719 49.5434 49.6368 49.7952 49.9234 50.1896 50.4810 50.9140 51.4691 52.0269 52.3282 52.7345 53.7394 54.0296 54.5352 55.2279 55.3573 55.9103 56.4444 57.5856 63.7198 66.5574 67.0066 67.4800 68.0183 68.2502 68.6169 69.1638 69.5285 69.7365 70.2516 70.2942 72.0720 73.5157 73.9842 74.2960 74.5906 74.6686 74.9442 75.0904 75.3040 76.3036 85.4003 87.5087 89.2007 89.4613 271.2154 688.0461 689.5042 690.5607 692.9049 693.9108 695.3500 695.7588 696.4380 697.6066 890.6735 891.1132 899.0904 -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 0.673280 -0.420922 -0.425357 -0.421563 -0.804745 0.479967 0.457874 0.449519 0.455560 -0.924477 0.451283 -0.915479 0.456099 0.460305 0.457684 -0.919589 0.454271 -0.918429 0.460552 -0.909822 0.455583 -0.942415 0.448218 0.445761 -0.921084 0.460457 0.477949 -0.924938 0.456005 0.448453 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 4.3267 9.4209 9.4254 9.4216 8.8047 0.5200 0.5421 0.5505 0.5444 8.9245 0.5487 8.9155 0.5439 0.5397 0.5423 8.9196 0.5457 8.9184 0.5394 8.9098 0.5444 8.9424 0.5518 0.5542 8.9211 0.5395 0.5221 8.9249 0.5440 0.5515 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 0.6733 -0.4209 -0.4254 -0.4216 -0.8047 0.4800 0.4579 0.4495 0.4556 -0.9245 0.4513 -0.9155 0.4561 0.4603 0.4577 -0.9196 0.4543 -0.9184 0.4606 -0.9098 0.4556 -0.9424 0.4482 0.4458 -0.9211 0.4605 0.4779 -0.9249 0.4560 0.4485 3.7074 0.9721 0.9723 0.9731 1.8494 0.7887 0.7762 0.7957 0.7841 1.6585 0.8234 1.6253 0.8206 0.8104 0.7749 1.6157 0.8216 1.6218 0.8148 1.6308 0.8168 1.5984 0.8273 0.8218 1.6263 0.7745 0.7964 1.6161 0.8023 0.8258 3.7074 0.9721 0.9723 0.9731 1.8494 0.7887 0.7762 0.7957 0.7841 1.6585 0.8234 1.6253 0.8206 0.8104 0.7749 1.6157 0.8216 1.6218 0.8148 1.6308 0.8168 1.5984 0.8273 0.8218 1.6263 0.7745 0.7964 1.6161 0.8023 0.8258 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9384 0.8705 0.9254 0.8977 0.6148 0.1255 0.1480 0.1631 0.7728 0.7623 0.7683 0.6751 0.6720 0.1361 0.1150 0.1477 0.6544 0.7757 0.1659 0.6671 0.1538 0.6600 0.1502 0.1530 0.6798 0.1450 0.6772 0.7063 0.7700 0.6397 0.7331 0.6820 0 1 0 2 0 3 0 4 4 5 4 13 4 26 5 11 6 17 7 15 8 19 9 10 9 13 9 20 9 23 10 15 11 12 11 14 12 21 15 16 16 27 17 18 17 22 18 24 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013263456 -1010.058549023742 14.32607 -14.17435 0.15172 18.87149 -17.28121 1.59028 6.23004 -4.55092 1.67912 2.31764 5.89097 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.407,-1.5526,-.5813;-2.7822,-1.5426,-.8776;-1.2318,-2.1424,.6934;-.7595,-2.3645,-1.5336;-.8503,-.2204,-.5409;-1.0934,.3468,-1.3089;.6742,3.4463,1.5828;1.1129,1.0841,2.1932;1.8699,-2.5459,-1.138;1.8657,.5291,-.6577;2.039,.6887,.2942;-1.3063,1.5973,-2.5041;-.5839,2.1829,-2.1772;.9368,.2214,-.6529;-2.1153,2.0325,-2.2182;1.9828,.6808,2.1111;1.8044,-.2856,2.1222;-.1447,3.5794,1.0945;-.6721,2.7704,1.2825;2.6204,-2.1546,-.6795;2.4704,-1.1923,-.7708;.7564,3.0459,-1.4588;.4052,3.3,-.5787;1.2901,2.2561,-1.2625;-1.5953,1.3176,1.5574;-1.2201,.8884,2.3327;-1.3258,.7447,.8042;1.526,-2.0228,1.8975;.5878,-2.0612,1.6763;1.9669,-2.146,1.0325; 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 1058.5188573424 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 1.928e-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 0.027 sec Total time needed 0.040 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.407,-1.5526,-.5813;-2.7822,-1.5426,-.8776;-1.2318,-2.1424,.6934;-.7595,-2.3645,-1.5336;-.8503,-.2204,-.5409;-1.0934,.3468,-1.3089;.6742,3.4463,1.5828;1.1129,1.0841,2.1932;1.8699,-2.5459,-1.138;1.8657,.5291,-.6577;2.039,.6887,.2942;-1.3063,1.5973,-2.5041;-.5839,2.1829,-2.1772;.9368,.2214,-.6529;-2.1153,2.0325,-2.2182;1.9828,.6808,2.1111;1.8044,-.2856,2.1222;-.1447,3.5794,1.0945;-.6721,2.7704,1.2825;2.6204,-2.1546,-.6795;2.4704,-1.1923,-.7708;.7564,3.0459,-1.4588;.4052,3.3,-.5787;1.2901,2.2561,-1.2625;-1.5953,1.3176,1.5574;-1.2201,.8884,2.3327;-1.3258,.7447,.8042;1.526,-2.0228,1.8975;.5878,-2.0612,1.6763;1.9669,-2.146,1.0325; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2155 GEPOL Volume 1385.0469 GEPOL Surface-area 1031.4206 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14939545 1058.51885734 -2068.66825279 -3525.66618664 1456.99793385 -0.14109173 -2014.09905779 1003.94966234 2.00617534 61.000059473804 61.000059473804 122.000118947609 -64.222699446068 -5.525283554933 -69.747983001001 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 -681.2329 -681.0469 -681.0323 -530.0851 -530.0707 -530.0577 -530.0070 -530.0050 -529.9984 -529.9834 -529.7645 -529.6415 -191.4546 -35.0620 -33.8008 -33.6892 -30.4168 -30.2537 -30.0702 -29.9660 -29.9297 -29.8657 -29.5861 -29.4421 -29.1631 -16.8925 -15.9508 -15.8762 -15.8526 -15.7414 -15.7290 -15.6570 -15.6418 -15.4555 -15.4342 -14.6825 -14.5628 -13.1500 -12.7781 -12.7383 -12.5786 -12.4160 -12.3838 -12.3290 -12.2226 -12.1349 -12.0096 -11.9202 -11.5513 -11.4784 -11.0295 -10.5387 -10.0231 -9.9774 -9.9491 -9.9033 -9.8672 -9.8255 -9.7898 -9.6869 -9.5479 2.4683 3.7966 4.1786 4.7725 5.6216 5.7368 6.1854 6.6228 7.2964 7.6407 7.8570 8.1571 8.5198 8.7127 8.9414 9.0951 9.1277 9.3924 9.6651 9.7649 11.7792 13.0317 13.6748 14.1407 15.4545 22.2841 22.6064 22.9696 23.5504 23.7442 24.1479 24.3229 24.4456 24.8281 25.3781 25.6040 25.7969 26.1355 26.3526 26.7456 26.9318 26.9982 27.1653 27.7534 27.8641 28.2669 28.4651 28.6722 28.9736 29.3749 29.9802 30.3592 30.5838 30.9167 31.1722 31.5919 31.7319 31.8600 31.9214 32.2058 32.4914 32.9231 32.9510 33.1413 33.4098 33.6343 33.7070 33.9098 34.2666 34.5450 35.2096 35.5257 35.5978 36.6012 36.7895 36.9731 37.4560 37.7751 38.0301 38.6679 38.9899 39.4332 40.0879 40.6600 41.8312 43.2495 45.3505 46.5836 46.8611 47.6713 47.9560 48.1001 48.1517 48.2591 48.3435 48.4447 48.4523 48.5789 48.6008 48.7501 48.7758 48.8003 48.8381 48.9343 49.0212 49.0838 49.2422 49.3278 49.3787 49.4706 49.5416 49.6280 49.7908 49.9257 50.1668 50.4824 50.9149 51.4650 52.0258 52.3199 52.7456 53.7316 54.0344 54.5311 55.2204 55.3532 55.8996 56.4452 57.5809 63.7215 66.5627 67.0126 67.4955 68.0228 68.2855 68.6196 69.1836 69.5487 69.7554 70.2596 70.3083 72.0718 73.4917 73.9512 74.3110 74.5914 74.7003 74.9503 75.1132 75.3135 76.3234 85.3944 87.5052 89.1958 89.4604 271.2124 688.0357 689.4994 690.5584 692.9240 693.9214 695.3564 695.7744 696.4668 697.6211 890.6748 891.1071 899.0871 -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 0.673073 -0.420805 -0.425505 -0.421635 -0.804843 0.480102 0.457956 0.449812 0.455644 -0.924758 0.451209 -0.915484 0.456176 0.460391 0.457722 -0.919675 0.454409 -0.918308 0.460391 -0.909788 0.455423 -0.942628 0.448271 0.445827 -0.921153 0.460367 0.477650 -0.924498 0.456010 0.448646 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 4.3269 9.4208 9.4255 9.4216 8.8048 0.5199 0.5420 0.5502 0.5444 8.9248 0.5488 8.9155 0.5438 0.5396 0.5423 8.9197 0.5456 8.9183 0.5396 8.9098 0.5446 8.9426 0.5517 0.5542 8.9212 0.5396 0.5224 8.9245 0.5440 0.5514 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 0.6731 -0.4208 -0.4255 -0.4216 -0.8048 0.4801 0.4580 0.4498 0.4556 -0.9248 0.4512 -0.9155 0.4562 0.4604 0.4577 -0.9197 0.4544 -0.9183 0.4604 -0.9098 0.4554 -0.9426 0.4483 0.4458 -0.9212 0.4604 0.4776 -0.9245 0.4560 0.4486 3.7076 0.9723 0.9720 0.9730 1.8493 0.7886 0.7761 0.7951 0.7841 1.6582 0.8235 1.6254 0.8206 0.8103 0.7749 1.6157 0.8215 1.6219 0.8150 1.6308 0.8170 1.5982 0.8273 0.8217 1.6261 0.7746 0.7967 1.6167 0.8019 0.8256 3.7076 0.9723 0.9720 0.9730 1.8493 0.7886 0.7761 0.7951 0.7841 1.6582 0.8235 1.6254 0.8206 0.8103 0.7749 1.6157 0.8215 1.6219 0.8150 1.6308 0.8170 1.5982 0.8273 0.8217 1.6261 0.7746 0.7967 1.6167 0.8019 0.8256 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9386 0.8711 0.9249 0.8978 0.6145 0.1257 0.1481 0.1633 0.7728 0.7627 0.7680 0.6748 0.6717 0.1361 0.1150 0.1482 0.6542 0.7757 0.1660 0.6665 0.1543 0.6598 0.1503 0.1534 0.6799 0.1451 0.6770 0.7062 0.7702 0.6399 0.7337 0.6818 0 1 0 2 0 3 0 4 4 5 4 13 4 26 5 11 6 17 7 15 8 19 9 10 9 13 9 20 9 23 10 15 11 12 11 14 12 21 15 16 16 27 17 18 17 22 18 24 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013261834 -1010.058592566194 14.29848 -14.14109 0.15739 18.87928 -17.27823 1.60105 6.29451 -4.59897 1.69554 2.33730 5.94095 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.4035,-1.5517,-.5874;-2.7777,-1.5448,-.8876;-1.2303,-2.1442,.686;-.7494,-2.3589,-1.5393;-.8514,-.2176,-.5412;-1.0951,.3499,-1.3091;.6743,3.4437,1.5798;1.1241,1.0868,2.1938;1.8623,-2.5475,-1.1323;1.8636,.5276,-.6568;2.0364,.6858,.2956;-1.3089,1.5987,-2.5045;-.5872,2.1849,-2.1775;.9341,.2218,-.6532;-2.1186,2.0325,-2.2184;1.9928,.6813,2.1115;1.8113,-.2847,2.1245;-.1451,3.5796,1.0943;-.6745,2.7723,1.2832;2.6161,-2.1577,-.6777;2.4676,-1.1951,-.7668;.755,3.0449,-1.4591;.4014,3.2967,-.5791;1.2875,2.2542,-1.2634;-1.5926,1.3183,1.56;-1.2188,.8887,2.3354;-1.3277,.7416,.8078;1.5247,-2.0205,1.9006;.5863,-2.0561,1.68;1.9645,-2.1481,1.0353; 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 1058.5868548468 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 1.925e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.027 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.4035,-1.5517,-.5874;-2.7777,-1.5448,-.8876;-1.2303,-2.1442,.686;-.7494,-2.3589,-1.5393;-.8514,-.2176,-.5412;-1.0951,.3499,-1.3091;.6743,3.4437,1.5798;1.1241,1.0868,2.1938;1.8623,-2.5475,-1.1323;1.8636,.5276,-.6568;2.0364,.6858,.2956;-1.3089,1.5987,-2.5045;-.5872,2.1849,-2.1775;.9341,.2218,-.6532;-2.1186,2.0325,-2.2184;1.9928,.6813,2.1115;1.8113,-.2847,2.1245;-.1451,3.5796,1.0943;-.6745,2.7723,1.2832;2.6161,-2.1577,-.6777;2.4676,-1.1951,-.7668;.755,3.0449,-1.4591;.4014,3.2967,-.5791;1.2875,2.2542,-1.2634;-1.5926,1.3183,1.56;-1.2188,.8887,2.3354;-1.3277,.7416,.8078;1.5247,-2.0205,1.9006;.5863,-2.0561,1.68;1.9645,-2.1481,1.0353; 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 2154 GEPOL Volume 1384.7339 GEPOL Surface-area 1031.1326 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14943288 1058.58685485 -2068.73628773 -3525.79621693 1457.05992921 -0.14101051 -2014.10057644 1003.95114356 2.00617390 61.000064460249 61.000064460249 122.000128920498 -64.222875737208 -5.525327838028 -69.748203575236 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 -681.2314 -681.0521 -681.0343 -530.0813 -530.0693 -530.0575 -530.0075 -530.0059 -529.9992 -529.9841 -529.7646 -529.6420 -191.4548 -35.0637 -33.8007 -33.6930 -30.4160 -30.2554 -30.0713 -29.9657 -29.9284 -29.8676 -29.5856 -29.4426 -29.1625 -16.8910 -15.9494 -15.8759 -15.8533 -15.7444 -15.7281 -15.6557 -15.6432 -15.4545 -15.4347 -14.6854 -14.5627 -13.1519 -12.7803 -12.7367 -12.5805 -12.4185 -12.3852 -12.3280 -12.2241 -12.1337 -12.0104 -11.9203 -11.5529 -11.4789 -11.0312 -10.5401 -10.0214 -9.9780 -9.9493 -9.9038 -9.8667 -9.8241 -9.7895 -9.6878 -9.5492 2.4687 3.7995 4.1779 4.7734 5.6241 5.7423 6.1806 6.6223 7.2950 7.6449 7.8517 8.1620 8.5238 8.7135 8.9450 9.0890 9.1350 9.3972 9.6673 9.7654 11.7922 13.0304 13.6774 14.1449 15.4601 22.2880 22.6043 22.9664 23.5563 23.7420 24.1501 24.3222 24.4429 24.8324 25.3755 25.6037 25.7974 26.1373 26.3539 26.7477 26.9231 27.0003 27.1581 27.7499 27.8622 28.2630 28.4698 28.6595 28.9714 29.3682 29.9788 30.3547 30.5806 30.9199 31.1704 31.5983 31.7281 31.8628 31.9154 32.2080 32.4845 32.9272 32.9521 33.1362 33.4208 33.6373 33.7127 33.9079 34.2637 34.5431 35.2117 35.5201 35.5981 36.6024 36.7942 36.9819 37.4599 37.7710 38.0200 38.6756 39.0535 39.4519 40.1169 40.6592 41.8296 43.2421 45.3567 46.5777 46.8655 47.6651 47.9535 48.1008 48.1532 48.2590 48.3438 48.4436 48.4516 48.5759 48.5992 48.7512 48.7746 48.8024 48.8405 48.9334 49.0182 49.0833 49.2470 49.3309 49.3794 49.4713 49.5393 49.6242 49.7858 49.9258 50.1536 50.4821 50.9097 51.4609 52.0151 52.3219 52.7518 53.7196 54.0326 54.5274 55.2257 55.3568 55.8927 56.4579 57.5792 63.7185 66.5652 67.0236 67.4856 68.0249 68.2737 68.6403 69.2028 69.5641 69.7666 70.2734 70.3168 72.0779 73.4936 73.9422 74.2984 74.6035 74.6934 74.9571 75.1092 75.3225 76.3289 85.3906 87.5173 89.1847 89.4725 271.2090 688.0350 689.4996 690.5696 692.9298 693.9195 695.3526 695.7774 696.4813 697.6292 890.6820 891.1054 899.1006 -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 0.673109 -0.420653 -0.425416 -0.421666 -0.805006 0.480112 0.457972 0.449995 0.455597 -0.925122 0.450987 -0.915407 0.456204 0.460562 0.457759 -0.919492 0.454476 -0.918481 0.460447 -0.909867 0.455287 -0.942612 0.448254 0.445760 -0.921290 0.460330 0.477774 -0.924234 0.455999 0.448621 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 4.3269 9.4207 9.4254 9.4217 8.8050 0.5199 0.5420 0.5500 0.5444 8.9251 0.5490 8.9154 0.5438 0.5394 0.5422 8.9195 0.5455 8.9185 0.5396 8.9099 0.5447 8.9426 0.5517 0.5542 8.9213 0.5397 0.5222 8.9242 0.5440 0.5514 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 0.6731 -0.4207 -0.4254 -0.4217 -0.8050 0.4801 0.4580 0.4500 0.4556 -0.9251 0.4510 -0.9154 0.4562 0.4606 0.4578 -0.9195 0.4545 -0.9185 0.4604 -0.9099 0.4553 -0.9426 0.4483 0.4458 -0.9213 0.4603 0.4778 -0.9242 0.4560 0.4486 3.7075 0.9725 0.9720 0.9730 1.8492 0.7886 0.7761 0.7947 0.7845 1.6576 0.8238 1.6256 0.8205 0.8101 0.7748 1.6162 0.8214 1.6217 0.8149 1.6307 0.8172 1.5982 0.8273 0.8218 1.6259 0.7746 0.7966 1.6171 0.8018 0.8255 3.7075 0.9725 0.9720 0.9730 1.8492 0.7886 0.7761 0.7947 0.7845 1.6576 0.8238 1.6256 0.8205 0.8101 0.7748 1.6162 0.8214 1.6217 0.8149 1.6307 0.8172 1.5982 0.8273 0.8218 1.6259 0.7746 0.7966 1.6171 0.8018 0.8255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9388 0.8717 0.9243 0.8975 0.6143 0.1260 0.1480 0.1635 0.7728 0.7628 0.7677 0.6745 0.6713 0.1361 0.1150 0.1487 0.6542 0.7756 0.1661 0.6665 0.1542 0.6597 0.1504 0.1536 0.6801 0.1451 0.6769 0.7063 0.7703 0.6400 0.7341 0.6817 0 1 0 2 0 3 0 4 4 5 4 13 4 26 5 11 6 17 7 15 8 19 9 10 9 13 9 20 9 23 10 15 11 12 11 14 12 21 15 16 16 27 17 18 17 22 18 24 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013262872 -1010.058597560049 14.24546 -14.11105 0.13441 18.86955 -17.27562 1.59393 6.36151 -4.65103 1.71048 2.34188 5.95259 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.4035,-1.5517,-.5874;-2.7777,-1.5448,-.8876;-1.2303,-2.1442,.686;-.7494,-2.3589,-1.5393;-.8514,-.2176,-.5412;-1.0951,.3499,-1.3091;.6743,3.4437,1.5798;1.1241,1.0868,2.1938;1.8623,-2.5475,-1.1323;1.8636,.5276,-.6568;2.0364,.6858,.2956;-1.3089,1.5987,-2.5045;-.5872,2.1849,-2.1775;.9341,.2218,-.6532;-2.1186,2.0325,-2.2184;1.9928,.6813,2.1115;1.8113,-.2847,2.1245;-.1451,3.5796,1.0943;-.6745,2.7723,1.2832;2.6161,-2.1577,-.6777;2.4676,-1.1951,-.7668;.755,3.0449,-1.4591;.4014,3.2967,-.5791;1.2875,2.2542,-1.2634;-1.5926,1.3183,1.56;-1.2188,.8887,2.3354;-1.3277,.7416,.8078;1.5247,-2.0205,1.9006;.5863,-2.0561,1.68;1.9645,-2.1481,1.0353; 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 1058.5868548468 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 1.925e-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 0.023 sec Total time needed 0.033 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.4035,-1.5517,-.5874;-2.7777,-1.5448,-.8876;-1.2303,-2.1442,.686;-.7494,-2.3589,-1.5393;-.8514,-.2176,-.5412;-1.0951,.3499,-1.3091;.6743,3.4437,1.5798;1.1241,1.0868,2.1938;1.8623,-2.5475,-1.1323;1.8636,.5276,-.6568;2.0364,.6858,.2956;-1.3089,1.5987,-2.5045;-.5872,2.1849,-2.1775;.9341,.2218,-.6532;-2.1186,2.0325,-2.2184;1.9928,.6813,2.1115;1.8113,-.2847,2.1245;-.1451,3.5796,1.0943;-.6745,2.7723,1.2832;2.6161,-2.1577,-.6777;2.4676,-1.1951,-.7668;.755,3.0449,-1.4591;.4014,3.2967,-.5791;1.2875,2.2542,-1.2634;-1.5926,1.3183,1.56;-1.2188,.8887,2.3354;-1.3277,.7416,.8078;1.5247,-2.0205,1.9006;.5863,-2.0561,1.68;1.9645,-2.1481,1.0353; 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 2154 GEPOL Volume 1384.7339 GEPOL Surface-area 1031.1326 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14946249 1058.58685485 -2068.73631734 -3525.79605813 1457.05974079 -0.14101820 -2014.10062583 1003.95116334 2.00617391 61.000064429222 61.000064429222 122.000128858444 -64.222866112923 -5.525330219546 -69.748196332468 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2319 -681.0490 -681.0338 -530.0824 -530.0700 -530.0559 -530.0115 -530.0086 -529.9999 -529.9768 -529.7673 -529.6419 -191.4535 -35.0632 -33.8003 -33.6923 -30.4164 -30.2549 -30.0711 -29.9668 -29.9288 -29.8665 -29.5864 -29.4425 -29.1624 -16.8906 -15.9496 -15.8762 -15.8530 -15.7434 -15.7284 -15.6562 -15.6436 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0.456003 0.448628 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 4.3269 9.4207 9.4254 9.4217 8.8050 0.5199 0.5421 0.5500 0.5444 8.9252 0.5490 8.9154 0.5438 0.5394 0.5422 8.9195 0.5455 8.9184 0.5396 8.9099 0.5447 8.9427 0.5518 0.5542 8.9213 0.5397 0.5222 8.9242 0.5440 0.5514 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 0.6731 -0.4207 -0.4254 -0.4217 -0.8050 0.4801 0.4579 0.4500 0.4556 -0.9252 0.4510 -0.9154 0.4562 0.4606 0.4578 -0.9195 0.4545 -0.9184 0.4604 -0.9099 0.4553 -0.9427 0.4482 0.4458 -0.9213 0.4603 0.4778 -0.9242 0.4560 0.4486 3.7075 0.9725 0.9720 0.9731 1.8491 0.7886 0.7761 0.7947 0.7845 1.6576 0.8239 1.6256 0.8205 0.8101 0.7748 1.6162 0.8214 1.6219 0.8150 1.6307 0.8172 1.5982 0.8273 0.8218 1.6259 0.7746 0.7966 1.6171 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