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:-.1679,-1.1051,-.4036;-1.2525,-.4574,-1.045;-.4505,-2.4925,-.4073;.9885,-.8875,-1.1793;.0839,-.6187,.9242;-.5822,-.9116,1.5786;1.4837,2.6389,1.2233;-.2472,1.2467,1.2601;-3.2205,.6525,.5881;1.8803,1.9931,-1.6502;1.7578,1.0374,-1.6291;.6113,-3.6514,-3.0203;.1223,-3.5463,-2.1974;2.1392,2.2321,-.7337;1.1257,-2.845,-3.0809;-.5296,2.1749,1.3391;-.6572,2.451,.406;2.4212,2.5605,.992;2.6346,1.6335,1.2302;-3.1859,.9723,1.4946;-2.367,1.5014,1.5237;-2.0306,-1.3208,2.602;-2.5356,-.5491,2.2714;-2.3458,-2.0644,2.0684;-.7943,2.6239,-1.3925;-1.2109,1.7638,-1.5026;.159,2.4499,-1.5589;2.7801,-.1306,1.5012;1.8398,-.3545,1.3704;3.2019,-.4156,.6814; 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 1051.9520351795 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.080e-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 0.018 sec Total time needed 0.031 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:-.1679,-1.1051,-.4036;-1.2525,-.4574,-1.045;-.4505,-2.4925,-.4073;.9885,-.8875,-1.1793;.0839,-.6187,.9242;-.5822,-.9116,1.5786;1.4837,2.6389,1.2233;-.2472,1.2467,1.2601;-3.2205,.6525,.5881;1.8803,1.9931,-1.6502;1.7578,1.0374,-1.6291;.6113,-3.6514,-3.0203;.1223,-3.5463,-2.1974;2.1392,2.2321,-.7337;1.1257,-2.845,-3.0809;-.5296,2.1749,1.3391;-.6572,2.451,.406;2.4212,2.5605,.992;2.6346,1.6335,1.2302;-3.1859,.9723,1.4946;-2.367,1.5014,1.5237;-2.0306,-1.3208,2.602;-2.5356,-.5491,2.2714;-2.3458,-2.0644,2.0684;-.7943,2.6239,-1.3925;-1.2109,1.7638,-1.5026;.159,2.4499,-1.5589;2.7801,-.1306,1.5012;1.8398,-.3545,1.3704;3.2019,-.4156,.6814; 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 2148 GEPOL Volume 1386.7880 GEPOL Surface-area 1024.1848 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14050141 1051.95203518 -2062.09253659 -3512.04373641 1449.95119982 -0.12388241 -2014.06252678 1003.92202536 2.00619418 61.000000090877 61.000000090877 122.000000181755 -64.215179455122 -5.517970724326 -69.733150179448 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 -681.3488 -681.2508 -681.2482 -530.2072 -530.0964 -530.0933 -529.9757 -529.9661 -529.9429 -529.8650 -529.8605 -529.6483 -191.5807 -35.2015 -33.9393 -33.8337 -30.3590 -30.2414 -30.1116 -29.8987 -29.8861 -29.8594 -29.7199 -29.4851 -29.2456 -16.9558 -15.9479 -15.8902 -15.8079 -15.7478 -15.7203 -15.6497 -15.6090 -15.5724 -15.4536 -14.8099 -14.6624 -13.1592 -12.7564 -12.6632 -12.5500 -12.5094 -12.4311 -12.3507 -12.2402 -12.1115 -12.0688 -11.8906 -11.6188 -11.5572 -11.1780 -10.7179 -10.0892 -9.9956 -9.9125 -9.9065 -9.8606 -9.8536 -9.8101 -9.7011 -9.5759 2.7284 3.7567 4.1776 4.4258 5.2501 5.3968 6.0573 6.3292 6.6054 6.9987 7.9996 8.0179 8.4554 8.5278 8.7998 9.0380 9.1520 9.3736 9.5043 9.8251 10.9977 13.4396 13.6372 14.1378 15.3604 22.5136 22.8006 23.0810 23.5479 23.8383 24.1946 24.4386 24.7343 24.8930 25.4371 25.6539 25.7854 26.1473 26.3569 26.6950 26.7462 26.8582 26.9189 26.9881 27.4516 27.7739 28.2051 28.4816 28.5688 28.9910 29.1541 29.8138 30.2109 30.3267 30.4678 30.7905 30.8481 30.9792 31.2949 31.6079 31.7670 32.1111 32.6121 32.6890 33.1154 33.2444 33.5740 33.9883 34.4095 34.6644 35.1189 35.4670 35.6560 36.6178 36.8711 37.3364 37.7110 37.7943 39.0881 39.4335 39.8892 40.5402 40.7964 41.4308 42.1356 43.6707 45.3400 46.5382 46.7401 47.0879 47.6775 47.9639 48.2093 48.2509 48.3059 48.3579 48.4440 48.6044 48.6983 48.7371 48.7921 48.8786 48.9363 49.0313 49.0531 49.0759 49.1882 49.2269 49.4494 49.4875 49.6256 49.7163 49.7792 49.8485 50.0673 50.3009 50.9570 51.3058 51.8884 52.3895 52.7702 53.0821 54.1072 54.3328 54.6737 55.0657 55.6189 56.7741 57.6368 64.1869 66.2384 66.3585 66.7031 66.9943 67.8087 68.0539 68.4301 68.4891 69.3357 69.4294 69.9942 72.2089 72.8717 73.2794 73.8575 73.9203 74.0023 74.5412 74.6608 74.8908 75.7647 85.1602 87.3334 89.2773 89.5843 271.0762 687.3708 689.5623 689.6075 691.7600 693.3459 693.4674 695.0391 696.0660 696.9693 890.7150 890.8417 898.9025 -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 0.669228 -0.420442 -0.423139 -0.418809 -0.790666 0.471288 0.440242 0.457212 0.459252 -0.928287 0.452878 -0.923466 0.453660 0.449866 0.451488 -0.928436 0.448019 -0.930827 0.451039 -0.898334 0.449720 -0.908480 0.454655 0.460257 -0.921432 0.451842 0.451838 -0.911393 0.473299 0.457927 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 4.3308 9.4204 9.4231 9.4188 8.7907 0.5287 0.5598 0.5428 0.5407 8.9283 0.5471 8.9235 0.5463 0.5501 0.5485 8.9284 0.5520 8.9308 0.5490 8.8983 0.5503 8.9085 0.5453 0.5397 8.9214 0.5482 0.5482 8.9114 0.5267 0.5421 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 0.6692 -0.4204 -0.4231 -0.4188 -0.7907 0.4713 0.4402 0.4572 0.4593 -0.9283 0.4529 -0.9235 0.4537 0.4499 0.4515 -0.9284 0.4480 -0.9308 0.4510 -0.8983 0.4497 -0.9085 0.4547 0.4603 -0.9214 0.4518 0.4518 -0.9114 0.4733 0.4579 3.7072 0.9817 0.9748 0.9800 1.8562 0.7970 0.8235 0.8116 0.7782 1.6105 0.8023 1.5543 0.8006 0.8280 0.7858 1.6367 0.8274 1.6088 0.8233 1.6420 0.8204 1.6327 0.8179 0.7741 1.6179 0.7972 0.8241 1.6342 0.7972 0.7769 3.7072 0.9817 0.9748 0.9800 1.8562 0.7970 0.8235 0.8116 0.7782 1.6105 0.8023 1.5543 0.8006 0.8280 0.7858 1.6367 0.8274 1.6088 0.8233 1.6420 0.8204 1.6327 0.8179 0.7741 1.6179 0.7972 0.8241 1.6342 0.7972 0.7769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8972 0.8851 0.8714 0.9299 0.6441 0.1081 0.1142 0.1430 0.7264 0.6916 0.7681 0.7412 0.6673 0.1552 0.7505 0.7795 0.1605 0.6753 0.1186 0.1506 0.6770 0.1469 0.7006 0.1401 0.6777 0.7721 0.7545 0.6695 0.6755 0.7731 0 1 0 2 0 3 0 4 4 5 4 7 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 26 11 12 11 14 13 17 15 16 15 20 16 24 17 18 18 27 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.012704092 -1010.052431557740 1.71212 -2.46255 -0.75043 11.18334 -11.90567 -0.72232 6.40676 -6.36833 0.03843 1.04229 2.64930 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:-.1675,-1.105,-.4108;-1.2568,-.4543,-1.0422;-.4524,-2.4929,-.4153;.984,-.879,-1.1953;.0847,-.6174,.9177;-.5822,-.9155,1.5697;1.4806,2.6393,1.2289;-.2469,1.248,1.2601;-3.2198,.6571,.5886;1.8807,1.9928,-1.6501;1.7555,1.0376,-1.6176;.5982,-3.6498,-3.0138;.1325,-3.5281,-2.1805;2.1352,2.235,-.7332;1.1345,-2.8559,-3.0853;-.5352,2.1749,1.3403;-.6614,2.447,.4068;2.4173,2.5595,.9937;2.6285,1.6315,1.2295;-3.1754,.972,1.4974;-2.354,1.4937,1.5188;-2.0169,-1.3181,2.5948;-2.522,-.5454,2.2688;-2.3555,-2.0599,2.0815;-.7916,2.6196,-1.3901;-1.2095,1.76,-1.5101;.1597,2.4426,-1.5581;2.7744,-.1334,1.504;1.8348,-.3633,1.3702;3.1982,-.4109,.6853; 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 1052.8334242062 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.080e-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 0.015 sec Total time needed 0.028 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:-.1675,-1.105,-.4108;-1.2568,-.4543,-1.0422;-.4524,-2.4929,-.4153;.984,-.879,-1.1953;.0847,-.6174,.9177;-.5822,-.9155,1.5697;1.4806,2.6393,1.2289;-.2469,1.248,1.2601;-3.2198,.6571,.5886;1.8807,1.9928,-1.6501;1.7555,1.0376,-1.6176;.5982,-3.6498,-3.0138;.1325,-3.5281,-2.1805;2.1352,2.235,-.7332;1.1345,-2.8559,-3.0853;-.5352,2.1749,1.3403;-.6614,2.447,.4068;2.4173,2.5595,.9937;2.6285,1.6315,1.2295;-3.1754,.972,1.4974;-2.354,1.4937,1.5188;-2.0169,-1.3181,2.5948;-2.522,-.5454,2.2688;-2.3555,-2.0599,2.0815;-.7916,2.6196,-1.3901;-1.2095,1.76,-1.5101;.1597,2.4426,-1.5581;2.7744,-.1334,1.504;1.8348,-.3633,1.3702;3.1982,-.4109,.6853; 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 2144 GEPOL Volume 1385.6821 GEPOL Surface-area 1022.0046 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14119928 1052.83342421 -2062.97462349 -3513.80752944 1450.83290595 -0.12393223 -2014.06862047 1003.92742119 2.00618947 61.000015100515 61.000015100515 122.000030201029 -64.216135576039 -5.518373451583 -69.734509027623 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 -681.3668 -681.2845 -681.2456 -530.1951 -530.0827 -530.0749 -529.9805 -529.9669 -529.9462 -529.8698 -529.8514 -529.6513 -191.6070 -35.2034 -33.9544 -33.8400 -30.3730 -30.2507 -30.1169 -29.9219 -29.8732 -29.8625 -29.7238 -29.4879 -29.2447 -16.9565 -15.9536 -15.8972 -15.8000 -15.7505 -15.7080 -15.6318 -15.6005 -15.5676 -15.4458 -14.8097 -14.6650 -13.1761 -12.7713 -12.6789 -12.5661 -12.5258 -12.4387 -12.3578 -12.2508 -12.1311 -12.0720 -11.8905 -11.6245 -11.5772 -11.1929 -10.7222 -10.0863 -9.9926 -9.9146 -9.9099 -9.8575 -9.8517 -9.8114 -9.7039 -9.5745 2.7408 3.7728 4.1928 4.4422 5.2610 5.4170 6.0689 6.3509 6.6082 7.0398 8.0005 8.0502 8.4759 8.5323 8.8167 9.0611 9.1492 9.3912 9.5117 9.8090 11.0302 13.3853 13.6013 14.1155 15.3086 22.4869 22.8016 23.0619 23.5259 23.8141 24.1834 24.4232 24.7253 24.8840 25.4496 25.6481 25.7860 26.1477 26.3757 26.6903 26.7348 26.8584 26.9475 26.9937 27.4719 27.7947 28.2570 28.4994 28.5824 29.0346 29.1861 29.8367 30.2229 30.3391 30.4831 30.8289 30.8952 31.0550 31.3309 31.6566 31.8258 32.1623 32.6582 32.7166 33.1029 33.2407 33.5875 33.9850 34.4328 34.6781 35.1029 35.4741 35.6342 36.6208 36.8590 37.3299 37.6858 37.7833 39.0955 39.4694 39.8586 40.5106 40.7989 41.4275 42.1177 43.7134 45.3658 46.4326 46.7084 47.1060 47.6678 47.9658 48.2002 48.2416 48.2984 48.3346 48.4326 48.5952 48.6843 48.7423 48.7962 48.8774 48.9386 49.0441 49.0608 49.0800 49.1846 49.2034 49.3750 49.4745 49.6131 49.6895 49.7652 49.8458 50.0589 50.3203 50.9125 51.3901 51.9234 52.4152 52.7997 53.0930 54.0935 54.3451 54.6852 55.0510 55.6068 56.7499 57.6325 64.0974 66.2872 66.4419 66.7255 67.0471 67.8492 68.1075 68.4871 68.5775 69.3970 69.4512 70.0278 72.1630 72.9879 73.2809 73.8941 74.0081 74.0258 74.5530 74.6612 74.8963 75.7756 85.1395 87.3217 89.1861 89.5344 271.0062 687.4080 689.6462 689.7131 691.7606 693.4149 693.5258 695.0803 696.1002 697.0431 890.6906 890.7712 898.8669 -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 0.672018 -0.420738 -0.423110 -0.419782 -0.792096 0.472479 0.440329 0.457224 0.458920 -0.928523 0.452755 -0.924423 0.453968 0.449734 0.451102 -0.927999 0.448378 -0.930525 0.450876 -0.899064 0.449912 -0.908097 0.454888 0.460199 -0.921367 0.451861 0.451785 -0.911705 0.473221 0.457781 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 4.3280 9.4207 9.4231 9.4198 8.7921 0.5275 0.5597 0.5428 0.5411 8.9285 0.5472 8.9244 0.5460 0.5503 0.5489 8.9280 0.5516 8.9305 0.5491 8.8991 0.5501 8.9081 0.5451 0.5398 8.9214 0.5481 0.5482 8.9117 0.5268 0.5422 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 0.6720 -0.4207 -0.4231 -0.4198 -0.7921 0.4725 0.4403 0.4572 0.4589 -0.9285 0.4528 -0.9244 0.4540 0.4497 0.4511 -0.9280 0.4484 -0.9305 0.4509 -0.8991 0.4499 -0.9081 0.4549 0.4602 -0.9214 0.4519 0.4518 -0.9117 0.4732 0.4578 3.7034 0.9810 0.9761 0.9796 1.8552 0.7960 0.8232 0.8114 0.7786 1.6106 0.8028 1.5534 0.8013 0.8280 0.7860 1.6381 0.8271 1.6091 0.8235 1.6414 0.8208 1.6339 0.8178 0.7739 1.6181 0.7972 0.8242 1.6338 0.7974 0.7768 3.7034 0.9810 0.9761 0.9796 1.8552 0.7960 0.8232 0.8114 0.7786 1.6106 0.8028 1.5534 0.8013 0.8280 0.7860 1.6381 0.8271 1.6091 0.8235 1.6414 0.8208 1.6339 0.8178 0.7739 1.6181 0.7972 0.8242 1.6338 0.7974 0.7768 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8965 0.8827 0.8696 0.9300 0.6417 0.1078 0.1154 0.1444 0.7268 0.6917 0.7686 0.7404 0.6678 0.1557 0.7482 0.7802 0.1603 0.6748 0.1212 0.1509 0.6770 0.1470 0.6984 0.1410 0.6768 0.7724 0.7545 0.6693 0.6748 0.7732 0 1 0 2 0 3 0 4 4 5 4 7 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 26 11 12 11 14 13 17 15 16 15 20 16 24 17 18 18 27 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.012729352 -1010.052691783220 1.74222 -2.47942 -0.73720 11.15711 -11.88672 -0.72962 6.47644 -6.41449 0.06196 1.03906 2.64108 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:-.1667,-1.1008,-.423;-1.2614,-.4517,-1.0488;-.4468,-2.4904,-.4296;.9818,-.8659,-1.2129;.0862,-.6162,.9074;-.5825,-.9238,1.5553;1.4743,2.6412,1.2348;-.2466,1.2483,1.2594;-3.2167,.6639,.5922;1.879,1.9914,-1.6478;1.7507,1.0365,-1.6028;.5849,-3.6534,-2.9981;.1392,-3.4959,-2.1583;2.1313,2.236,-.7307;1.1436,-2.8752,-3.0961;-.5461,2.1721,1.3405;-.6655,2.4412,.4054;2.4104,2.5565,.9984;2.6156,1.6273,1.2343;-3.1595,.9726,1.503;-2.3347,1.4887,1.5146;-1.9942,-1.3107,2.586;-2.5016,-.5377,2.2644;-2.3628,-2.0554,2.1003;-.7926,2.613,-1.3896;-1.2058,1.7516,-1.5176;.1592,2.4383,-1.5544;2.7638,-.1399,1.5085;1.8244,-.3715,1.3692;3.191,-.4087,.6899; 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 1054.2922266266 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.076e-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 0.022 sec Total time needed 0.032 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:-.1667,-1.1008,-.423;-1.2614,-.4517,-1.0488;-.4468,-2.4904,-.4296;.9818,-.8659,-1.2129;.0862,-.6162,.9074;-.5825,-.9238,1.5553;1.4743,2.6412,1.2348;-.2466,1.2483,1.2594;-3.2167,.6639,.5922;1.879,1.9914,-1.6478;1.7507,1.0365,-1.6028;.5849,-3.6534,-2.9981;.1392,-3.4959,-2.1583;2.1313,2.236,-.7307;1.1436,-2.8752,-3.0961;-.5461,2.1721,1.3405;-.6655,2.4412,.4054;2.4104,2.5565,.9984;2.6156,1.6273,1.2343;-3.1595,.9726,1.503;-2.3347,1.4887,1.5146;-1.9942,-1.3107,2.586;-2.5016,-.5377,2.2644;-2.3628,-2.0554,2.1003;-.7926,2.613,-1.3896;-1.2058,1.7516,-1.5176;.1592,2.4383,-1.5544;2.7638,-.1399,1.5085;1.8244,-.3715,1.3692;3.191,-.4087,.6899; 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 2145 GEPOL Volume 1384.1171 GEPOL Surface-area 1018.8233 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14219895 1054.29222663 -2064.43442558 -3516.73003190 1452.29560632 -0.12407252 -2014.06480305 1003.92260410 2.00619529 61.000040981284 61.000040981284 122.000081962568 -64.215369622647 -5.518957544584 -69.734327167230 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 -681.3843 -681.3410 -681.2527 -530.1801 -530.1022 -530.0703 -529.9989 -529.9695 -529.9412 -529.8768 -529.8221 -529.6432 -191.6334 -35.2147 -33.9755 -33.8561 -30.3868 -30.2547 -30.1180 -29.9384 -29.8647 -29.8348 -29.7264 -29.4901 -29.2370 -16.9592 -15.9615 -15.9022 -15.7908 -15.7413 -15.6906 -15.6071 -15.5905 -15.5621 -15.4331 -14.8170 -14.6642 -13.2049 -12.7922 -12.6974 -12.5884 -12.5436 -12.4496 -12.3644 -12.2663 -12.1524 -12.0748 -11.8791 -11.6376 -11.5943 -11.2147 -10.7313 -10.0799 -9.9898 -9.9216 -9.9093 -9.8639 -9.8309 -9.8130 -9.7077 -9.5713 2.7543 3.7882 4.2128 4.4540 5.2703 5.4284 6.0864 6.3866 6.6139 7.0865 7.9939 8.0940 8.4778 8.5697 8.8386 9.1022 9.1442 9.4099 9.5341 9.7958 11.0460 13.3477 13.5654 14.0953 15.2588 22.4558 22.7975 23.0293 23.5006 23.7887 24.1630 24.4000 24.7117 24.8749 25.4310 25.6396 25.7832 26.1327 26.3832 26.6792 26.7202 26.8518 26.9751 26.9981 27.4958 27.8110 28.3108 28.5182 28.6015 29.0795 29.2278 29.8773 30.2471 30.3528 30.4945 30.8465 31.0065 31.1690 31.3787 31.7128 31.9014 32.2412 32.6880 32.7527 33.1057 33.2533 33.6045 33.9764 34.4478 34.6774 35.0831 35.4819 35.6028 36.6202 36.8365 37.3207 37.6448 37.7639 39.1047 39.5195 39.8432 40.4783 40.8013 41.4280 42.1521 43.7607 45.3406 46.3514 46.6872 47.1093 47.6711 47.9661 48.1944 48.2331 48.2925 48.3179 48.4216 48.5921 48.6676 48.7516 48.8024 48.8757 48.9408 49.0534 49.0826 49.0933 49.1698 49.1878 49.3142 49.4666 49.5958 49.6707 49.7481 49.8470 50.0705 50.3453 50.8731 51.4734 52.0369 52.4584 52.8353 53.1304 54.0821 54.3732 54.7045 55.0118 55.5933 56.6886 57.6271 64.0423 66.3210 66.5668 66.7173 67.1515 67.8941 68.1518 68.4756 68.6906 69.4407 69.5512 70.0772 72.1351 73.1090 73.2972 73.9328 74.0515 74.0885 74.5336 74.6453 74.8823 75.8196 85.1173 87.3018 89.1288 89.4941 270.9406 687.4400 689.7410 689.9131 691.7795 693.4921 693.6042 695.1457 696.1280 697.1702 890.6446 890.7011 898.8194 -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 0.674924 -0.420743 -0.423107 -0.420794 -0.793369 0.474198 0.440534 0.457504 0.458426 -0.928813 0.452619 -0.925713 0.454325 0.449509 0.450130 -0.927380 0.448854 -0.929913 0.450627 -0.900521 0.450549 -0.908626 0.455638 0.460633 -0.921505 0.451937 0.451715 -0.912514 0.473331 0.457544 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 4.3251 9.4207 9.4231 9.4208 8.7934 0.5258 0.5595 0.5425 0.5416 8.9288 0.5474 8.9257 0.5457 0.5505 0.5499 8.9274 0.5511 8.9299 0.5494 8.9005 0.5495 8.9086 0.5444 0.5394 8.9215 0.5481 0.5483 8.9125 0.5267 0.5425 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 0.6749 -0.4207 -0.4231 -0.4208 -0.7934 0.4742 0.4405 0.4575 0.4584 -0.9288 0.4526 -0.9257 0.4543 0.4495 0.4501 -0.9274 0.4489 -0.9299 0.4506 -0.9005 0.4505 -0.9086 0.4556 0.4606 -0.9215 0.4519 0.4517 -0.9125 0.4733 0.4575 3.6992 0.9813 0.9775 0.9790 1.8547 0.7945 0.8226 0.8110 0.7789 1.6109 0.8036 1.5521 0.8027 0.8280 0.7864 1.6403 0.8266 1.6097 0.8238 1.6404 0.8211 1.6345 0.8173 0.7733 1.6183 0.7974 0.8243 1.6328 0.7975 0.7769 3.6992 0.9813 0.9775 0.9790 1.8547 0.7945 0.8226 0.8110 0.7789 1.6109 0.8036 1.5521 0.8027 0.8280 0.7864 1.6403 0.8266 1.6097 0.8238 1.6404 0.8211 1.6345 0.8173 0.7733 1.6183 0.7974 0.8243 1.6328 0.7975 0.7769 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8961 0.8783 0.8672 0.9313 0.6376 0.1075 0.1173 0.1471 0.7277 0.6914 0.7692 0.7388 0.6686 0.1563 0.7443 0.7815 0.1598 0.6739 0.1259 0.1514 0.6771 0.1472 0.6940 0.1430 0.6743 0.7724 0.7540 0.6690 0.6732 0.7734 0 1 0 2 0 3 0 4 4 5 4 7 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 26 11 12 11 14 13 17 15 16 15 20 16 24 17 18 18 27 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.012771385 -1010.052876496902 1.75162 -2.48359 -0.73198 11.12115 -11.83300 -0.71185 6.58846 -6.50088 0.08758 1.02479 2.60481 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:-.1645,-1.0943,-.4389;-1.2632,-.4487,-1.0619;-.4396,-2.4856,-.4472;.9819,-.8532,-1.2325;.089,-.614,.8927;-.5821,-.9298,1.537;1.4656,2.6438,1.2433;-.2477,1.2466,1.2562;-3.2136,.6734,.6006;1.8777,1.9901,-1.6417;1.7437,1.0359,-1.5881;.5699,-3.6604,-2.9802;.1467,-3.4593,-2.1355;2.127,2.2354,-.7238;1.1531,-2.9033,-3.1118;-.5601,2.1664,1.338;-.6765,2.433,.4013;2.4011,2.5526,1.0081;2.5988,1.6215,1.2433;-3.1389,.9745,1.5132;-2.3101,1.4874,1.5126;-1.9628,-1.3002,2.5739;-2.4743,-.5263,2.2586;-2.3698,-2.0512,2.126;-.7941,2.6052,-1.3901;-1.2029,1.7424,-1.5243;.1586,2.4331,-1.5537;2.7479,-.1484,1.5158;1.8092,-.38,1.366;3.1817,-.4052,.6967; 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 1056.2345404806 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.063e-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 0.015 sec Total time needed 0.028 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:-.1645,-1.0943,-.4389;-1.2632,-.4487,-1.0619;-.4396,-2.4856,-.4472;.9819,-.8532,-1.2325;.089,-.614,.8927;-.5821,-.9298,1.537;1.4656,2.6438,1.2433;-.2477,1.2466,1.2562;-3.2136,.6734,.6006;1.8777,1.9901,-1.6417;1.7437,1.0359,-1.5881;.5699,-3.6604,-2.9802;.1467,-3.4593,-2.1355;2.127,2.2354,-.7238;1.1531,-2.9033,-3.1118;-.5601,2.1664,1.338;-.6765,2.433,.4013;2.4011,2.5526,1.0081;2.5988,1.6215,1.2433;-3.1389,.9745,1.5132;-2.3101,1.4874,1.5126;-1.9628,-1.3002,2.5739;-2.4743,-.5263,2.2586;-2.3698,-2.0512,2.126;-.7941,2.6052,-1.3901;-1.2029,1.7424,-1.5243;.1586,2.4331,-1.5537;2.7479,-.1484,1.5158;1.8092,-.38,1.366;3.1817,-.4052,.6967; 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 1382.2148 GEPOL Surface-area 1015.9576 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14333175 1056.23454048 -2066.37787224 -3520.64207589 1454.26420365 -0.12433845 -2014.05115816 1003.90782641 2.00621123 61.000068309166 61.000068309166 122.000136618333 -64.213729067956 -5.519811291118 -69.733540359074 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 -681.3977 -681.3699 -681.2705 -530.1570 -530.0911 -530.0481 -530.0184 -529.9720 -529.9453 -529.8840 -529.8172 -529.6458 -191.6541 -35.2296 -33.9939 -33.8737 -30.3941 -30.2484 -30.1127 -29.9346 -29.8587 -29.8013 -29.7230 -29.4935 -29.2283 -16.9680 -15.9697 -15.8957 -15.7809 -15.7180 -15.6824 -15.5962 -15.5806 -15.5585 -15.4205 -14.8264 -14.6619 -13.2369 -12.8127 -12.7127 -12.6101 -12.5605 -12.4550 -12.3651 -12.2721 -12.1716 -12.0706 -11.8657 -11.6496 -11.6054 -11.2330 -10.7400 -10.0636 -9.9825 -9.9245 -9.9116 -9.8581 -9.8162 -9.8124 -9.7104 -9.5721 2.7719 3.8041 4.2360 4.4642 5.2810 5.4322 6.1085 6.4327 6.6203 7.1403 7.9871 8.1477 8.4758 8.6155 8.8799 9.1344 9.1630 9.4264 9.5692 9.7957 11.0609 13.3362 13.5415 14.0787 15.2291 22.4202 22.7895 22.9947 23.4794 23.7673 24.1463 24.3795 24.6986 24.8652 25.3919 25.6305 25.7812 26.1114 26.3829 26.6528 26.7008 26.8352 26.9833 27.0108 27.5074 27.8212 28.3576 28.5398 28.6233 29.1000 29.2766 29.9363 30.2650 30.3647 30.5010 30.8690 31.1435 31.3102 31.4490 31.7697 32.0062 32.3410 32.6967 32.8176 33.1151 33.2796 33.6364 33.9748 34.4638 34.6665 35.0645 35.4967 35.5713 36.6012 36.8215 37.3119 37.6052 37.7382 39.1035 39.5669 39.8412 40.4389 40.8063 41.4360 42.1891 43.8061 45.3085 46.3008 46.6891 47.1184 47.6852 47.9675 48.1947 48.2350 48.2954 48.3195 48.4158 48.5922 48.6588 48.7621 48.8176 48.8729 48.9429 49.0562 49.0955 49.1180 49.1576 49.1890 49.2839 49.4611 49.5775 49.6552 49.7377 49.8523 50.0918 50.3823 50.8423 51.5178 52.1846 52.5093 52.8835 53.2087 54.0821 54.3977 54.7160 54.9579 55.5708 56.6101 57.6270 64.0455 66.3333 66.6328 66.8406 67.3036 67.9540 68.2028 68.4717 68.7854 69.4771 69.6693 70.1627 72.1341 73.2483 73.3553 73.9386 74.1418 74.1526 74.5347 74.6357 74.8845 75.9519 85.1313 87.2894 89.1095 89.4798 270.9100 687.4791 689.8542 690.1459 691.8178 693.5942 693.7071 695.2383 696.1642 697.3404 890.5994 890.6692 898.7882 -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 0.676377 -0.420310 -0.422888 -0.421409 -0.794913 0.476505 0.440913 0.458078 0.457874 -0.929444 0.452806 -0.928156 0.455149 0.449295 0.449377 -0.926796 0.449530 -0.929293 0.450303 -0.902545 0.451517 -0.908222 0.456238 0.460613 -0.921596 0.452179 0.451659 -0.913568 0.473682 0.457046 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 4.3236 9.4203 9.4229 9.4214 8.7949 0.5235 0.5591 0.5419 0.5421 8.9294 0.5472 8.9282 0.5449 0.5507 0.5506 8.9268 0.5505 8.9293 0.5497 8.9025 0.5485 8.9082 0.5438 0.5394 8.9216 0.5478 0.5483 8.9136 0.5263 0.5430 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 0.6764 -0.4203 -0.4229 -0.4214 -0.7949 0.4765 0.4409 0.4581 0.4579 -0.9294 0.4528 -0.9282 0.4551 0.4493 0.4494 -0.9268 0.4495 -0.9293 0.4503 -0.9025 0.4515 -0.9082 0.4562 0.4606 -0.9216 0.4522 0.4517 -0.9136 0.4737 0.4570 3.6969 0.9822 0.9791 0.9789 1.8539 0.7925 0.8217 0.8103 0.7793 1.6107 0.8042 1.5495 0.8039 0.8280 0.7865 1.6430 0.8260 1.6102 0.8243 1.6389 0.8212 1.6363 0.8170 0.7733 1.6188 0.7974 0.8244 1.6315 0.7975 0.7773 3.6969 0.9822 0.9791 0.9789 1.8539 0.7925 0.8217 0.8103 0.7793 1.6107 0.8042 1.5495 0.8039 0.8280 0.7865 1.6430 0.8260 1.6102 0.8243 1.6389 0.8212 1.6363 0.8170 0.7733 1.6188 0.7974 0.8244 1.6315 0.7975 0.7773 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8964 0.8732 0.8652 0.9334 0.6315 0.1074 0.1199 0.1512 0.7288 0.6907 0.7699 0.7368 0.6693 0.1568 0.7391 0.7828 0.1593 0.6722 0.1324 0.1525 0.6771 0.1476 0.6878 0.1459 0.6709 0.7726 0.7531 0.6686 0.6707 0.7738 0 1 0 2 0 3 0 4 4 5 4 7 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 26 11 12 11 14 13 17 15 16 15 20 16 24 17 18 18 27 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.012823925 -1010.052955021070 1.73435 -2.47701 -0.74267 11.08248 -11.76041 -0.67793 6.72967 -6.61433 0.11535 1.01215 2.57268 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:-.163,-1.0919,-.4451;-1.2606,-.4481,-1.0707;-.4374,-2.4836,-.4534;.9843,-.8521,-1.2373;.0894,-.6131,.8864;-.583,-.9291,1.5306;1.4614,2.6447,1.2471;-.2484,1.2451,1.2518;-3.2112,.6781,.6076;1.8765,1.9899,-1.6372;1.7411,1.0358,-1.5866;.5712,-3.6653,-2.9744;.1454,-3.4544,-2.136;2.1256,2.2328,-.7187;1.1517,-2.9116,-3.1143;-.568,2.1625,1.334;-.6798,2.4313,.3968;2.397,2.5504,1.0144;2.5916,1.619,1.2507;-3.1315,.9765,1.5202;-2.3021,1.491,1.517;-1.9521,-1.2953,2.5719;-2.4643,-.5209,2.2564;-2.36,-2.0466,2.1306;-.7963,2.6023,-1.3921;-1.2023,1.7384,-1.5259;.1578,2.4331,-1.5531;2.74,-.152,1.5191;1.8014,-.3813,1.3637;3.177,-.4044,.6999; 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 1056.9818488735 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.031 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 0.055 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:-.163,-1.0919,-.4451;-1.2606,-.4481,-1.0707;-.4374,-2.4836,-.4534;.9843,-.8521,-1.2373;.0894,-.6131,.8864;-.583,-.9291,1.5306;1.4614,2.6447,1.2471;-.2484,1.2451,1.2518;-3.2112,.6781,.6076;1.8765,1.9899,-1.6372;1.7411,1.0358,-1.5866;.5712,-3.6653,-2.9744;.1454,-3.4544,-2.136;2.1256,2.2328,-.7187;1.1517,-2.9116,-3.1143;-.568,2.1625,1.334;-.6798,2.4313,.3968;2.397,2.5504,1.0144;2.5916,1.619,1.2507;-3.1315,.9765,1.5202;-2.3021,1.491,1.517;-1.9521,-1.2953,2.5719;-2.4643,-.5209,2.2564;-2.36,-2.0466,2.1306;-.7963,2.6023,-1.3921;-1.2023,1.7384,-1.5259;.1578,2.4331,-1.5531;2.74,-.152,1.5191;1.8014,-.3813,1.3637;3.177,-.4044,.6999; 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 1381.3003 GEPOL Surface-area 1014.8355 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14369048 1056.98184887 -2067.12553935 -3522.13414424 1455.00860490 -0.12426503 -2014.07796987 1003.93427940 2.00618508 61.000073800452 61.000073800452 122.000147600903 -64.216845010076 -5.520410677107 -69.737255687183 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 -681.3975 -681.3594 -681.2757 -530.1516 -530.1031 -530.0468 -530.0217 -529.9729 -529.9471 -529.8863 -529.8272 -529.6477 -191.6512 -35.2326 -33.9923 -33.8775 -30.4006 -30.2506 -30.1123 -29.9430 -29.8577 -29.8421 -29.7197 -29.4957 -29.2273 -16.9714 -15.9777 -15.9054 -15.7851 -15.7264 -15.6890 -15.6167 -15.5866 -15.5654 -15.4293 -14.8291 -14.6649 -13.2426 -12.8168 -12.7152 -12.6132 -12.5646 -12.4539 -12.3657 -12.2751 -12.1729 -12.0717 -11.8737 -11.6493 -11.6036 -11.2328 -10.7421 -10.0597 -9.9830 -9.9241 -9.9118 -9.8619 -9.8303 -9.8128 -9.7115 -9.5732 2.7800 3.8131 4.2567 4.4761 5.2851 5.4422 6.1218 6.4490 6.6422 7.1617 7.9879 8.1695 8.4806 8.6266 8.9045 9.1423 9.1818 9.4377 9.5864 9.8099 11.0651 13.3561 13.5492 14.0811 15.2394 22.4136 22.7877 22.9829 23.4755 23.7787 24.1486 24.3817 24.6960 24.8626 25.3813 25.6316 25.7784 26.1081 26.3864 26.6384 26.7010 26.8465 26.9737 27.0117 27.5006 27.8162 28.3608 28.5456 28.6258 29.1072 29.2797 29.9583 30.2748 30.3725 30.5050 30.8828 31.1926 31.3468 31.4829 31.7872 32.0308 32.3683 32.7014 32.8338 33.1328 33.2937 33.6644 33.9881 34.4683 34.6646 35.0709 35.5132 35.5714 36.5843 36.8267 37.3071 37.6004 37.7346 39.1059 39.5744 39.8620 40.4568 40.8022 41.4450 42.2221 43.8216 45.2973 46.3182 46.7051 47.1210 47.6849 47.9624 48.1965 48.2324 48.2947 48.3235 48.4115 48.5913 48.6505 48.7604 48.8217 48.8725 48.9418 49.0587 49.0897 49.1056 49.1596 49.1885 49.3013 49.4599 49.5654 49.6552 49.7269 49.8492 50.1027 50.3794 50.8407 51.5245 52.2236 52.5269 52.8780 53.2349 54.0943 54.3998 54.7134 54.9298 55.5721 56.5809 57.6329 64.0889 66.3470 66.6455 66.9575 67.3649 67.9739 68.2223 68.4621 68.8696 69.4995 69.7183 70.1919 72.1549 73.3139 73.5082 73.9412 74.1931 74.2200 74.5461 74.6473 74.8916 76.0201 85.1598 87.2922 89.1316 89.4979 270.9302 687.4905 689.8873 690.2143 691.8424 693.6216 693.7467 695.2827 696.1684 697.3953 890.6057 890.6794 898.7968 -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 0.675807 -0.419875 -0.422957 -0.421213 -0.794993 0.477101 0.441030 0.458346 0.457724 -0.929626 0.453000 -0.929076 0.455520 0.449286 0.449516 -0.926707 0.449753 -0.929009 0.450299 -0.903581 0.452163 -0.908918 0.456654 0.460775 -0.921672 0.452272 0.451719 -0.914211 0.473971 0.456903 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 4.3242 9.4199 9.4230 9.4212 8.7950 0.5229 0.5590 0.5417 0.5423 8.9296 0.5470 8.9291 0.5445 0.5507 0.5505 8.9267 0.5502 8.9290 0.5497 8.9036 0.5478 8.9089 0.5433 0.5392 8.9217 0.5477 0.5483 8.9142 0.5260 0.5431 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 0.6758 -0.4199 -0.4230 -0.4212 -0.7950 0.4771 0.4410 0.4583 0.4577 -0.9296 0.4530 -0.9291 0.4555 0.4493 0.4495 -0.9267 0.4498 -0.9290 0.4503 -0.9036 0.4522 -0.9089 0.4567 0.4608 -0.9217 0.4523 0.4517 -0.9142 0.4740 0.4569 3.6975 0.9830 0.9790 0.9792 1.8540 0.7920 0.8213 0.8100 0.7793 1.6105 0.8041 1.5487 0.8040 0.8281 0.7863 1.6439 0.8258 1.6105 0.8243 1.6382 0.8209 1.6358 0.8167 0.7731 1.6190 0.7975 0.8243 1.6307 0.7973 0.7774 3.6975 0.9830 0.9790 0.9792 1.8540 0.7920 0.8213 0.8100 0.7793 1.6105 0.8041 1.5487 0.8040 0.8281 0.7863 1.6439 0.8258 1.6105 0.8243 1.6382 0.8209 1.6358 0.8167 0.7731 1.6190 0.7975 0.8243 1.6307 0.7973 0.7774 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8969 0.8723 0.8653 0.9341 0.6296 0.1075 0.1208 0.1525 0.7294 0.6902 0.7701 0.7362 0.6695 0.1569 0.7382 0.7829 0.1592 0.6714 0.1349 0.1530 0.6770 0.1477 0.6850 0.1473 0.6692 0.7724 0.7526 0.6684 0.6696 0.7739 0 1 0 2 0 3 0 4 4 5 4 7 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 26 11 12 11 14 13 17 15 16 15 20 16 24 17 18 18 27 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.012843735 -1010.053005701106 1.71693 -2.46120 -0.74427 11.08361 -11.73457 -0.65096 6.77790 -6.66739 0.11051 0.99494 2.52893 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:-.1606,-1.0913,-.4508;-1.2557,-.4475,-1.0792;-.4364,-2.4829,-.4594;.9882,-.855,-1.2401;.0907,-.6129,.8798;-.5811,-.9258,1.5266;1.4571,2.6436,1.2529;-.2542,1.2417,1.2452;-3.2085,.6803,.6164;1.876,1.9899,-1.6312;1.7415,1.0357,-1.5881;.5584,-3.6648,-2.9799;.1516,-3.4567,-2.1324;2.1234,2.2311,-.7119;1.158,-2.9264,-3.1173;-.5704,2.1596,1.3278;-.6869,2.4303,.3912;2.3928,2.5496,1.0221;2.5883,1.6183,1.2582;-3.1278,.9797,1.5278;-2.2976,1.4957,1.5246;-1.9433,-1.2894,2.5701;-2.4594,-.5152,2.2578;-2.349,-2.0421,2.132;-.7974,2.6021,-1.3948;-1.2044,1.7388,-1.5268;.1572,2.4329,-1.5545;2.734,-.1522,1.5211;1.7952,-.3794,1.3638;3.1718,-.4063,.7025; 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 1057.4537543521 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.049e-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 0.024 sec Total time needed 0.058 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.1606,-1.0913,-.4508;-1.2557,-.4475,-1.0792;-.4364,-2.4829,-.4594;.9882,-.855,-1.2401;.0907,-.6129,.8798;-.5811,-.9258,1.5266;1.4571,2.6436,1.2529;-.2542,1.2417,1.2452;-3.2085,.6803,.6164;1.876,1.9899,-1.6312;1.7415,1.0357,-1.5881;.5584,-3.6648,-2.9799;.1516,-3.4567,-2.1324;2.1234,2.2311,-.7119;1.158,-2.9264,-3.1173;-.5704,2.1596,1.3278;-.6869,2.4303,.3912;2.3928,2.5496,1.0221;2.5883,1.6183,1.2582;-3.1278,.9797,1.5278;-2.2976,1.4957,1.5246;-1.9433,-1.2894,2.5701;-2.4594,-.5152,2.2578;-2.349,-2.0421,2.132;-.7974,2.6021,-1.3948;-1.2044,1.7388,-1.5268;.1572,2.4329,-1.5545;2.734,-.1522,1.5211;1.7952,-.3794,1.3638;3.1718,-.4063,.7025; 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 2142 GEPOL Volume 1380.8188 GEPOL Surface-area 1014.4972 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14391616 1057.45375435 -2067.59767052 -3523.09095529 1455.49328477 -0.12427607 -2014.08366916 1003.93975299 2.00617982 61.000076957952 61.000076957952 122.000153915903 -64.218176658667 -5.520836156391 -69.739012815058 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 -681.3932 -681.3530 -681.2748 -530.1507 -530.0950 -530.0419 -530.0190 -529.9738 -529.9435 -529.8790 -529.8103 -529.6434 -191.6408 -35.2355 -33.9899 -33.8792 -30.4035 -30.2491 -30.1119 -29.9416 -29.8557 -29.8401 -29.7163 -29.4949 -29.2255 -16.9776 -15.9807 -15.9125 -15.7925 -15.7365 -15.7020 -15.6229 -15.5960 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0.474119 0.456720 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 4.3254 9.4194 9.4233 9.4207 8.7948 0.5226 0.5588 0.5414 0.5423 8.9297 0.5467 8.9292 0.5445 0.5508 0.5505 8.9269 0.5501 8.9293 0.5497 8.9041 0.5474 8.9091 0.5433 0.5390 8.9217 0.5476 0.5482 8.9147 0.5259 0.5433 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 0.6746 -0.4194 -0.4233 -0.4207 -0.7948 0.4774 0.4412 0.4586 0.4577 -0.9297 0.4533 -0.9292 0.4555 0.4492 0.4495 -0.9269 0.4499 -0.9293 0.4503 -0.9041 0.4526 -0.9091 0.4567 0.4610 -0.9217 0.4524 0.4518 -0.9147 0.4741 0.4567 3.6990 0.9836 0.9785 0.9797 1.8543 0.7918 0.8212 0.8099 0.7791 1.6104 0.8039 1.5487 0.8043 0.8282 0.7863 1.6444 0.8258 1.6102 0.8243 1.6380 0.8207 1.6360 0.8168 0.7729 1.6192 0.7975 0.8242 1.6302 0.7973 0.7776 3.6990 0.9836 0.9785 0.9797 1.8543 0.7918 0.8212 0.8099 0.7791 1.6104 0.8039 1.5487 0.8043 0.8282 0.7863 1.6444 0.8258 1.6102 0.8243 1.6380 0.8207 1.6360 0.8168 0.7729 1.6192 0.7975 0.8242 1.6302 0.7973 0.7776 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8977 0.8712 0.8663 0.9347 0.6279 0.1079 0.1218 0.1539 0.7293 0.6895 0.7701 0.7360 0.6694 0.1569 0.7377 0.7831 0.1592 0.6706 0.1365 0.1537 0.6768 0.1479 0.6833 0.1484 0.6681 0.7721 0.7523 0.6682 0.6686 0.7741 0 1 0 2 0 3 0 4 4 5 4 7 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 26 11 12 11 14 13 17 15 16 15 20 16 24 17 18 18 27 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.012853332 -1010.053029472994 1.70659 -2.43448 -0.72789 11.07714 -11.73606 -0.65892 6.83931 -6.70933 0.12998 0.99040 2.51740 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:-.1555,-1.0906,-.464;-1.2487,-.448,-1.095;-.432,-2.4829,-.4725;.9947,-.857,-1.2503;.093,-.6119,.8654;-.5777,-.9219,1.5159;1.448,2.6424,1.2632;-.2568,1.2385,1.2312;-3.2105,.6875,.633;1.8748,1.991,-1.6194;1.7412,1.0363,-1.5878;.5451,-3.6755,-2.9759;.1536,-3.4425,-2.1264;2.1186,2.2277,-.6981;1.1673,-2.9587,-3.1347;-.5828,2.1528,1.3175;-.6935,2.4311,.3817;2.3847,2.5471,1.0381;2.5787,1.6152,1.2732;-3.1185,.9831,1.5444;-2.2886,1.5029,1.534;-1.92,-1.2772,2.5643;-2.4447,-.5042,2.2598;-2.3371,-2.0361,2.1443;-.8002,2.6009,-1.3993;-1.2061,1.7374,-1.5323;.156,2.4337,-1.5541;2.7216,-.1549,1.527;1.7829,-.3789,1.3608;3.1644,-.4058,.7097; 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 1058.3216329528 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.038e-02 Time for diagonalization 0.013 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 0.033 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:-.1555,-1.0906,-.464;-1.2487,-.448,-1.095;-.432,-2.4829,-.4725;.9947,-.857,-1.2503;.093,-.6119,.8654;-.5777,-.9219,1.5159;1.448,2.6424,1.2632;-.2568,1.2385,1.2312;-3.2105,.6875,.633;1.8748,1.991,-1.6194;1.7412,1.0363,-1.5878;.5451,-3.6755,-2.9759;.1536,-3.4425,-2.1264;2.1186,2.2277,-.6981;1.1673,-2.9587,-3.1347;-.5828,2.1528,1.3175;-.6935,2.4311,.3817;2.3847,2.5471,1.0381;2.5787,1.6152,1.2732;-3.1185,.9831,1.5444;-2.2886,1.5029,1.534;-1.92,-1.2772,2.5643;-2.4447,-.5042,2.2598;-2.3371,-2.0361,2.1443;-.8002,2.6009,-1.3993;-1.2061,1.7374,-1.5323;.156,2.4337,-1.5541;2.7216,-.1549,1.527;1.7829,-.3789,1.3608;3.1644,-.4058,.7097; 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 1379.9843 GEPOL Surface-area 1014.2804 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14441515 1058.32163295 -2068.46604810 -3524.88288179 1456.41683370 -0.12442115 -2014.08412778 1003.93971264 2.00618035 61.000083210494 61.000083210494 122.000166420989 -64.218528308279 -5.521531202572 -69.740059510851 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 -681.3925 -681.3545 -681.2753 -530.1394 -530.1016 -530.0336 -530.0241 -529.9772 -529.9425 -529.8786 -529.8100 -529.6332 -191.6344 -35.2421 -33.9933 -33.8841 -30.4059 -30.2431 -30.1096 -29.9339 -29.8472 -29.8153 -29.7070 -29.4940 -29.2162 -16.9894 -15.9838 -15.9137 -15.8003 -15.7373 -15.7160 -15.6257 -15.6014 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48.5845 48.6469 48.7524 48.8302 48.8677 48.9397 49.0579 49.0913 49.1130 49.1705 49.1989 49.3475 49.4565 49.5493 49.6685 49.7322 49.8452 50.1463 50.4336 50.8723 51.5502 52.2859 52.5435 52.8713 53.3102 54.1234 54.3746 54.6884 54.8667 55.5581 56.5273 57.6277 64.2065 66.3743 66.6853 67.1351 67.4282 68.0001 68.2404 68.4699 68.9351 69.5202 69.8037 70.2476 72.2047 73.4090 73.6364 73.9473 74.2803 74.3949 74.6302 74.7490 74.9225 76.3310 85.2688 87.3199 89.1979 89.5372 271.0159 687.5081 689.9415 690.3613 691.8941 693.6718 693.8258 695.3630 696.1903 697.5208 890.6288 890.6985 898.8238 -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 0.673657 -0.418780 -0.423828 -0.420116 -0.795031 0.478610 0.441362 0.458987 0.457518 -0.929801 0.453732 -0.930834 0.456271 0.449135 0.449232 -0.927104 0.450444 -0.929332 0.450451 -0.905449 0.453651 -0.909561 0.457302 0.461151 -0.921680 0.452652 0.452079 -0.915499 0.474378 0.456404 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 4.3263 9.4188 9.4238 9.4201 8.7950 0.5214 0.5586 0.5410 0.5425 8.9298 0.5463 8.9308 0.5437 0.5509 0.5508 8.9271 0.5496 8.9293 0.5495 8.9054 0.5463 8.9096 0.5427 0.5388 8.9217 0.5473 0.5479 8.9155 0.5256 0.5436 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 0.6737 -0.4188 -0.4238 -0.4201 -0.7950 0.4786 0.4414 0.4590 0.4575 -0.9298 0.4537 -0.9308 0.4563 0.4491 0.4492 -0.9271 0.4504 -0.9293 0.4505 -0.9054 0.4537 -0.9096 0.4573 0.4612 -0.9217 0.4527 0.4521 -0.9155 0.4744 0.4564 3.7000 0.9843 0.9782 0.9804 1.8541 0.7909 0.8207 0.8096 0.7790 1.6102 0.8036 1.5468 0.8048 0.8285 0.7862 1.6453 0.8254 1.6101 0.8244 1.6372 0.8200 1.6362 0.8164 0.7727 1.6197 0.7974 0.8239 1.6293 0.7973 0.7779 3.7000 0.9843 0.9782 0.9804 1.8541 0.7909 0.8207 0.8096 0.7790 1.6102 0.8036 1.5468 0.8048 0.8285 0.7862 1.6453 0.8254 1.6101 0.8244 1.6372 0.8200 1.6362 0.8164 0.7727 1.6197 0.7974 0.8239 1.6293 0.7973 0.7779 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8991 0.8675 0.8676 0.9359 0.6240 0.1083 0.1238 0.1566 0.7299 0.6883 0.7706 0.7353 0.6694 0.1569 0.7345 0.7837 0.1591 0.6692 0.1400 0.1548 0.6763 0.1484 0.6792 0.1506 0.6654 0.7719 0.7519 0.6679 0.6666 0.7744 0 1 0 2 0 3 0 4 4 5 4 7 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 26 11 12 11 14 13 17 15 16 15 20 16 24 17 18 18 27 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.012872513 -1010.053026403785 1.67083 -2.38999 -0.71916 11.09370 -11.72208 -0.62838 6.94650 -6.81028 0.13622 0.96468 2.45201 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:-.1552,-1.0929,-.4624;-1.2486,-.4508,-1.0942;-.4318,-2.4853,-.469;.9952,-.8599,-1.2485;.092,-.6118,.8668;-.5779,-.9206,1.5182;1.4491,2.6418,1.263;-.2564,1.2398,1.2303;-3.2175,.6871,.6347;1.8756,1.9919,-1.6192;1.7435,1.0368,-1.5885;.5543,-3.6801,-2.9777;.1484,-3.4507,-2.1356;2.1187,2.2285,-.6979;1.1624,-2.9545,-3.1349;-.5788,2.1554,1.3173;-.6934,2.433,.3821;2.3861,2.5477,1.038;2.5809,1.6157,1.2724;-3.1233,.9838,1.5461;-2.2931,1.5018,1.533;-1.9248,-1.278,2.5684;-2.4474,-.505,2.2624;-2.3349,-2.0358,2.1401;-.7989,2.6041,-1.4001;-1.2068,1.7414,-1.5336;.1566,2.4348,-1.5545;2.7244,-.1533,1.5264;1.7859,-.3781,1.3604;3.1674,-.4053,.7098; 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 1057.6456598369 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.042e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.074 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:-.1552,-1.0929,-.4624;-1.2486,-.4508,-1.0942;-.4318,-2.4853,-.469;.9952,-.8599,-1.2485;.092,-.6118,.8668;-.5779,-.9206,1.5182;1.4491,2.6418,1.263;-.2564,1.2398,1.2303;-3.2175,.6871,.6347;1.8756,1.9919,-1.6192;1.7435,1.0368,-1.5885;.5543,-3.6801,-2.9777;.1484,-3.4507,-2.1356;2.1187,2.2285,-.6979;1.1624,-2.9545,-3.1349;-.5788,2.1554,1.3173;-.6934,2.433,.3821;2.3861,2.5477,1.038;2.5809,1.6157,1.2724;-3.1233,.9838,1.5461;-2.2931,1.5018,1.533;-1.9248,-1.278,2.5684;-2.4474,-.505,2.2624;-2.3349,-2.0358,2.1401;-.7989,2.6041,-1.4001;-1.2068,1.7414,-1.5336;.1566,2.4348,-1.5545;2.7244,-.1533,1.5264;1.7859,-.3781,1.3604;3.1674,-.4053,.7098; 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 1380.5588 GEPOL Surface-area 1015.2977 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14413369 1057.64565984 -2067.78979352 -3523.51542969 1455.72563617 -0.12442234 -2014.08804056 1003.94390688 2.00617587 61.000081793099 61.000081793099 122.000163586199 -64.219133926079 -5.521310732008 -69.740444658086 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 -681.3918 -681.3493 -681.2680 -530.1433 -530.0949 -530.0356 -530.0253 -529.9776 -529.9459 -529.8745 -529.8040 -529.6373 -191.6335 -35.2356 -33.9893 -33.8766 -30.4039 -30.2439 -30.1103 -29.9341 -29.8518 -29.8416 -29.7088 -29.4930 -29.2179 -16.9860 -15.9800 -15.9148 -15.8000 -15.7393 -15.7154 -15.6447 -15.6035 -15.5735 -15.4460 -14.8315 -14.6704 -13.2381 -12.8129 -12.7104 -12.6119 -12.5633 -12.4396 -12.3597 -12.2672 -12.1603 -12.0596 -11.8502 -11.6456 -11.5967 -11.2264 -10.7314 -10.0476 -9.9787 -9.9174 -9.9141 -9.8511 -9.8240 -9.8081 -9.7046 -9.5701 2.7964 3.8226 4.2805 4.4873 5.2988 5.4410 6.1271 6.4821 6.6574 7.1918 7.9838 8.2051 8.5012 8.6533 8.9331 9.1500 9.2160 9.4522 9.6237 9.8305 11.0711 13.3959 13.5843 14.0832 15.2788 22.4110 22.7859 22.9669 23.4759 23.8327 24.1700 24.4023 24.6868 24.8642 25.3336 25.6378 25.7758 26.1118 26.3968 26.6369 26.6945 26.8537 26.9471 27.0044 27.4587 27.8000 28.3176 28.5539 28.6300 29.0652 29.2780 30.0116 30.3132 30.3822 30.5163 30.9309 31.2619 31.4243 31.5490 31.8102 32.0664 32.3966 32.7066 32.8675 33.1697 33.3009 33.6753 34.0173 34.4482 34.6492 35.0718 35.5464 35.5716 36.4963 36.8437 37.2828 37.5848 37.7103 39.0924 39.5434 39.8934 40.4240 40.7912 41.4775 42.2087 43.8274 45.3161 46.3643 46.7456 47.1090 47.7172 47.9507 48.2077 48.2523 48.3102 48.3592 48.4284 48.5860 48.6463 48.7538 48.8281 48.8665 48.9389 49.0615 49.0751 49.1094 49.1707 49.1962 49.3421 49.4575 49.5542 49.6666 49.7358 49.8412 50.1364 50.4169 50.8718 51.5444 52.2802 52.5326 52.8621 53.2895 54.1171 54.3730 54.6911 54.8738 55.5651 56.5480 57.6297 64.1859 66.3833 66.6755 67.1235 67.4039 67.9943 68.2345 68.4811 68.9180 69.5026 69.7714 70.2195 72.1945 73.3782 73.6834 73.9460 74.2715 74.3573 74.6230 74.7492 74.9190 76.2859 85.2539 87.3128 89.1856 89.5255 271.0022 687.4997 689.9268 690.3314 691.8856 693.6627 693.8133 695.3432 696.1889 697.4815 890.6287 890.6945 898.8237 -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 0.674134 -0.419111 -0.424058 -0.420130 -0.795094 0.478154 0.441312 0.458850 0.457695 -0.929708 0.453730 -0.930417 0.456115 0.449123 0.449436 -0.927184 0.450352 -0.929588 0.450440 -0.904828 0.453358 -0.909516 0.457125 0.461085 -0.921539 0.452597 0.452110 -0.915232 0.474308 0.456481 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 4.3259 9.4191 9.4241 9.4201 8.7951 0.5218 0.5587 0.5411 0.5423 8.9297 0.5463 8.9304 0.5439 0.5509 0.5506 8.9272 0.5496 8.9296 0.5496 8.9048 0.5466 8.9095 0.5429 0.5389 8.9215 0.5474 0.5479 8.9152 0.5257 0.5435 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 0.6741 -0.4191 -0.4241 -0.4201 -0.7951 0.4782 0.4413 0.4589 0.4577 -0.9297 0.4537 -0.9304 0.4561 0.4491 0.4494 -0.9272 0.4504 -0.9296 0.4504 -0.9048 0.4534 -0.9095 0.4571 0.4611 -0.9215 0.4526 0.4521 -0.9152 0.4743 0.4565 3.6995 0.9837 0.9777 0.9803 1.8539 0.7914 0.8209 0.8098 0.7788 1.6102 0.8035 1.5472 0.8046 0.8285 0.7861 1.6449 0.8255 1.6099 0.8244 1.6378 0.8202 1.6360 0.8166 0.7728 1.6198 0.7972 0.8239 1.6297 0.7973 0.7778 3.6995 0.9837 0.9777 0.9803 1.8539 0.7914 0.8209 0.8098 0.7788 1.6102 0.8035 1.5472 0.8046 0.8285 0.7861 1.6449 0.8255 1.6099 0.8244 1.6378 0.8202 1.6360 0.8166 0.7728 1.6198 0.7972 0.8239 1.6297 0.7973 0.7778 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8992 0.8684 0.8679 0.9351 0.6250 0.1083 0.1234 0.1561 0.7295 0.6885 0.7706 0.7357 0.6693 0.1568 0.7357 0.7834 0.1592 0.6696 0.1388 0.1545 0.6762 0.1485 0.6806 0.1502 0.6660 0.7719 0.7524 0.6679 0.6670 0.7743 0 1 0 2 0 3 0 4 4 5 4 7 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 26 11 12 11 14 13 17 15 16 15 20 16 24 17 18 18 27 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.012855775 -1010.053046364830 1.65242 -2.39411 -0.74169 11.11423 -11.74392 -0.62969 6.91829 -6.80367 0.11462 0.97967 2.49012 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:-.153,-1.0941,-.4676;-1.2465,-.4539,-1.1015;-.4283,-2.4873,-.473;.9981,-.8608,-1.253;.0915,-.6113,.8619;-.5782,-.9203,1.5138;1.4463,2.642,1.2669;-.2568,1.2407,1.2252;-3.2271,.6913,.6436;1.8759,1.9932,-1.6149;1.7445,1.0379,-1.5856;.5468,-3.6858,-2.9801;.1501,-3.4486,-2.1349;2.1176,2.2281,-.6929;1.1669,-2.9706,-3.1418;-.581,2.1557,1.314;-.6959,2.4338,.3791;2.3839,2.5469,1.0439;2.5768,1.6142,1.278;-3.1239,.986,1.5552;-2.2925,1.5016,1.5348;-1.9193,-1.2743,2.5709;-2.4418,-.5015,2.2649;-2.3274,-2.0318,2.1418;-.7987,2.6064,-1.4029;-1.2065,1.7437,-1.5385;.157,2.4364,-1.5543;2.7216,-.1542,1.5291;1.7837,-.379,1.3581;3.1679,-.4029,.7132; 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 1057.3120295209 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.043e-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 0.025 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:-.153,-1.0941,-.4676;-1.2465,-.4539,-1.1015;-.4283,-2.4873,-.473;.9981,-.8608,-1.253;.0915,-.6113,.8619;-.5782,-.9203,1.5138;1.4463,2.642,1.2669;-.2568,1.2407,1.2252;-3.2271,.6913,.6436;1.8759,1.9932,-1.6149;1.7445,1.0379,-1.5856;.5468,-3.6858,-2.9801;.1501,-3.4486,-2.1349;2.1176,2.2281,-.6929;1.1669,-2.9706,-3.1418;-.581,2.1557,1.314;-.6959,2.4338,.3791;2.3839,2.5469,1.0439;2.5768,1.6142,1.278;-3.1239,.986,1.5552;-2.2925,1.5016,1.5348;-1.9193,-1.2743,2.5709;-2.4418,-.5015,2.2649;-2.3274,-2.0318,2.1418;-.7987,2.6064,-1.4029;-1.2065,1.7437,-1.5385;.157,2.4364,-1.5543;2.7216,-.1542,1.5291;1.7837,-.379,1.3581;3.1679,-.4029,.7132; 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 1380.7803 GEPOL Surface-area 1016.3950 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14411706 1057.31202952 -2067.45614658 -3522.84676017 1455.39061359 -0.12466511 -2014.08091816 1003.93680111 2.00618297 61.000083705136 61.000083705136 122.000167410273 -64.218416421497 -5.521280471024 -69.739696892521 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 -681.3938 -681.3547 -681.2654 -530.1429 -530.0936 -530.0347 -530.0276 -529.9787 -529.9464 -529.8736 -529.7926 -529.6383 -191.6385 -35.2345 -33.9906 -33.8748 -30.4054 -30.2450 -30.1099 -29.9367 -29.8486 -29.8267 -29.7077 -29.4922 -29.2155 -16.9860 -15.9800 -15.9166 -15.7986 -15.7389 -15.7132 -15.6358 -15.6014 -15.5700 -15.4434 -14.8296 -14.6688 -13.2360 -12.8122 -12.7091 -12.6145 -12.5634 -12.4404 -12.3614 -12.2672 -12.1616 -12.0604 -11.8448 -11.6464 -11.5989 -11.2273 -10.7299 -10.0464 -9.9788 -9.9186 -9.9145 -9.8526 -9.8154 -9.8085 -9.7043 -9.5701 2.7961 3.8218 4.2808 4.4873 5.2988 5.4378 6.1216 6.4839 6.6564 7.1976 7.9780 8.2123 8.4944 8.6528 8.9349 9.1468 9.2208 9.4586 9.6328 9.8287 11.0762 13.3873 13.5765 14.0799 15.2730 22.4046 22.7855 22.9661 23.4724 23.8342 24.1713 24.4013 24.6843 24.8670 25.3413 25.6389 25.7751 26.1141 26.3996 26.6407 26.6942 26.8508 26.9482 27.0108 27.4523 27.7971 28.3135 28.5576 28.6310 29.0580 29.2799 30.0198 30.3210 30.3857 30.5183 30.9437 31.2755 31.4457 31.5663 31.8132 32.0707 32.4042 32.7072 32.8734 33.1731 33.2958 33.6650 34.0185 34.4345 34.6369 35.0627 35.5492 35.5643 36.4441 36.8402 37.2587 37.5686 37.6992 39.0932 39.5374 39.8907 40.4024 40.7881 41.4739 42.1947 43.8334 45.3123 46.3540 46.7447 47.1035 47.7289 47.9518 48.2043 48.2529 48.3091 48.3591 48.4294 48.5867 48.6431 48.7553 48.8279 48.8664 48.9389 49.0654 49.0837 49.1152 49.1732 49.1966 49.3337 49.4567 49.5512 49.6602 49.7373 49.8376 50.1409 50.4210 50.8642 51.5390 52.2945 52.5315 52.8508 53.3024 54.1169 54.3681 54.6932 54.8594 55.5730 56.5425 57.6271 64.1712 66.3776 66.6690 67.1551 67.4184 68.0011 68.2388 68.4853 68.9400 69.4974 69.7701 70.2097 72.1819 73.3998 73.6802 73.9451 74.2844 74.3574 74.6266 74.7521 74.9170 76.2917 85.2441 87.2985 89.1737 89.5115 270.9823 687.5029 689.9380 690.3707 691.8903 693.6718 693.8380 695.3555 696.1957 697.4872 890.6166 890.6813 898.8128 -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 0.674962 -0.419279 -0.424399 -0.420211 -0.795308 0.478133 0.441314 0.458831 0.457752 -0.929642 0.453744 -0.930530 0.456150 0.449044 0.449283 -0.927037 0.450374 -0.929700 0.450396 -0.904782 0.453437 -0.909646 0.457159 0.461091 -0.921381 0.452552 0.452157 -0.915254 0.474332 0.456459 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 4.3250 9.4193 9.4244 9.4202 8.7953 0.5219 0.5587 0.5412 0.5422 8.9296 0.5463 8.9305 0.5439 0.5510 0.5507 8.9270 0.5496 8.9297 0.5496 8.9048 0.5466 8.9096 0.5428 0.5389 8.9214 0.5474 0.5478 8.9153 0.5257 0.5435 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 0.6750 -0.4193 -0.4244 -0.4202 -0.7953 0.4781 0.4413 0.4588 0.4578 -0.9296 0.4537 -0.9305 0.4561 0.4490 0.4493 -0.9270 0.4504 -0.9297 0.4504 -0.9048 0.4534 -0.9096 0.4572 0.4611 -0.9214 0.4526 0.4522 -0.9153 0.4743 0.4565 3.6985 0.9834 0.9774 0.9803 1.8537 0.7915 0.8209 0.8098 0.7785 1.6102 0.8035 1.5470 0.8048 0.8286 0.7861 1.6452 0.8255 1.6097 0.8244 1.6378 0.8201 1.6358 0.8167 0.7728 1.6199 0.7971 0.8239 1.6297 0.7973 0.7778 3.6985 0.9834 0.9774 0.9803 1.8537 0.7915 0.8209 0.8098 0.7785 1.6102 0.8035 1.5470 0.8048 0.8286 0.7861 1.6452 0.8255 1.6097 0.8244 1.6378 0.8201 1.6358 0.8167 0.7728 1.6199 0.7971 0.8239 1.6297 0.7973 0.7778 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8998 0.8672 0.8681 0.9349 0.6246 0.1083 0.1237 0.1566 0.7295 0.6885 0.7709 0.7357 0.6694 0.1568 0.7351 0.7837 0.1593 0.6696 0.1390 0.1545 0.6760 0.1487 0.6803 0.1506 0.6657 0.7719 0.7527 0.6679 0.6666 0.7744 0 1 0 2 0 3 0 4 4 5 4 7 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 26 11 12 11 14 13 17 15 16 15 20 16 24 17 18 18 27 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.012848323 -1010.053055122033 1.64044 -2.37125 -0.73081 11.12907 -11.75455 -0.62549 6.95580 -6.84607 0.10973 0.96817 2.46089 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:-.153,-1.0941,-.4676;-1.2465,-.4539,-1.1015;-.4283,-2.4873,-.473;.9981,-.8608,-1.253;.0915,-.6113,.8619;-.5782,-.9203,1.5138;1.4463,2.642,1.2669;-.2568,1.2407,1.2252;-3.2271,.6913,.6436;1.8759,1.9932,-1.6149;1.7445,1.0379,-1.5856;.5468,-3.6858,-2.9801;.1501,-3.4486,-2.1349;2.1176,2.2281,-.6929;1.1669,-2.9706,-3.1418;-.581,2.1557,1.314;-.6959,2.4338,.3791;2.3839,2.5469,1.0439;2.5768,1.6142,1.278;-3.1239,.986,1.5552;-2.2925,1.5016,1.5348;-1.9193,-1.2743,2.5709;-2.4418,-.5015,2.2649;-2.3274,-2.0318,2.1418;-.7987,2.6064,-1.4029;-1.2065,1.7437,-1.5385;.157,2.4364,-1.5543;2.7216,-.1542,1.5291;1.7837,-.379,1.3581;3.1679,-.4029,.7132; 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 1057.3120295209 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.043e-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 0.016 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:-.153,-1.0941,-.4676;-1.2465,-.4539,-1.1015;-.4283,-2.4873,-.473;.9981,-.8608,-1.253;.0915,-.6113,.8619;-.5782,-.9203,1.5138;1.4463,2.642,1.2669;-.2568,1.2407,1.2252;-3.2271,.6913,.6436;1.8759,1.9932,-1.6149;1.7445,1.0379,-1.5856;.5468,-3.6858,-2.9801;.1501,-3.4486,-2.1349;2.1176,2.2281,-.6929;1.1669,-2.9706,-3.1418;-.581,2.1557,1.314;-.6959,2.4338,.3791;2.3839,2.5469,1.0439;2.5768,1.6142,1.278;-3.1239,.986,1.5552;-2.2925,1.5016,1.5348;-1.9193,-1.2743,2.5709;-2.4418,-.5015,2.2649;-2.3274,-2.0318,2.1418;-.7987,2.6064,-1.4029;-1.2065,1.7437,-1.5385;.157,2.4364,-1.5543;2.7216,-.1542,1.5291;1.7837,-.379,1.3581;3.1679,-.4029,.7132; 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 1380.7803 GEPOL Surface-area 1016.3950 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14415105 1057.31202952 -2067.45618057 -3522.84894389 1455.39276333 -0.12466674 -2014.08319726 1003.93904622 2.00618076 61.000083704158 61.000083704158 122.000167408315 -64.218479369195 -5.521283249655 -69.739762618850 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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