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:.516,-.6782,1.1349;1.1075,.3904,1.8336;1.4224,-1.1063,.134;.3439,-1.7634,2.0312;-.7451,-.2365,.5986;-1.2475,-.9648,.168;.0627,-3.5914,1.0146;-1.0249,2.9125,-.9006;1.9978,2.255,-.7859;-.3814,-1.4112,-2.9165;-.4606,-.4663,-2.6821;1.4998,3.2266,.6007;1.449,2.4929,1.2228;.4251,-1.6876,-2.4688;.5628,3.4008,.3575;-1.1183,3.5398,-.1667;-1.5645,3.0072,.5264;-.1204,-4.1577,.254;.5528,-3.9018,-.3866;2.1528,1.6442,-1.5408;2.3045,.7903,-1.1239;-2.2764,1.8035,1.6466;-1.7496,1.0391,1.333;-3.1523,1.6595,1.2786;-.5535,1.211,-1.8668;.4098,1.4037,-1.8679;-.6843,.7761,-1.0025;-1.9811,-2.2743,-.7762;-1.448,-3.0072,-.4195;-1.5165,-2.0275,-1.5996; 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 1065.2109596043 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 2.032e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.037 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:.516,-.6782,1.1349;1.1075,.3904,1.8336;1.4224,-1.1063,.134;.3439,-1.7634,2.0312;-.7451,-.2365,.5986;-1.2475,-.9648,.168;.0627,-3.5914,1.0146;-1.0249,2.9125,-.9006;1.9978,2.255,-.7859;-.3814,-1.4112,-2.9165;-.4606,-.4663,-2.6821;1.4998,3.2266,.6007;1.449,2.4929,1.2228;.4251,-1.6876,-2.4688;.5628,3.4008,.3575;-1.1183,3.5398,-.1667;-1.5645,3.0072,.5264;-.1204,-4.1577,.254;.5528,-3.9018,-.3866;2.1528,1.6442,-1.5408;2.3045,.7903,-1.1239;-2.2764,1.8035,1.6466;-1.7496,1.0391,1.333;-3.1523,1.6595,1.2786;-.5535,1.211,-1.8668;.4098,1.4037,-1.8679;-.6843,.7761,-1.0025;-1.9811,-2.2743,-.7762;-1.448,-3.0072,-.4195;-1.5165,-2.0275,-1.5996; 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 1381.0399 GEPOL Surface-area 1009.9166 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14930596 1065.21095960 -2075.36026556 -3539.12114010 1463.76087454 -0.12599792 -2014.06957287 1003.92026692 2.00620471 60.999998014456 60.999998014456 121.999996028911 -64.215483370648 -5.522868186447 -69.738351557095 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 -681.2569 -681.2437 -681.1763 -530.3494 -530.0879 -530.0224 -530.0124 -529.9932 -529.9600 -529.8449 -529.8089 -529.6325 -191.5416 -35.1441 -33.8921 -33.7768 -30.3815 -30.3216 -30.1454 -30.0877 -29.8557 -29.7515 -29.6726 -29.4635 -29.1609 -16.8917 -15.9671 -15.9362 -15.8349 -15.7741 -15.7273 -15.6415 -15.5585 -15.5220 -15.4170 -14.7586 -14.6356 -13.0940 -12.7659 -12.6598 -12.6001 -12.5207 -12.4262 -12.3513 -12.2403 -12.1791 -12.1582 -12.0193 -11.6034 -11.5109 -11.1444 -10.6625 -10.1355 -9.9836 -9.9332 -9.9213 -9.8889 -9.8277 -9.7067 -9.6794 -9.5370 2.7183 3.6084 4.3408 4.7981 5.4684 5.6754 5.8564 6.7554 6.9919 7.3316 7.7044 8.2961 8.5167 8.6360 8.9443 9.0932 9.1700 9.4198 9.5726 9.7941 11.1096 13.2036 13.5970 14.5200 15.3509 22.4103 23.0025 23.0600 23.4090 23.4650 24.0367 24.3328 24.7152 25.0956 25.4657 25.6306 26.0567 26.1790 26.4450 26.6637 26.7062 26.8372 27.0433 27.7787 27.8177 28.0404 28.1175 28.6830 28.7322 28.9696 29.9047 30.1367 30.4453 30.4797 30.6762 31.1910 31.2884 31.4643 31.6837 31.9675 32.3470 32.5561 32.6590 33.0245 33.2709 33.2930 33.8015 33.9225 34.1025 34.6536 35.1582 35.7431 36.2710 36.7846 36.8369 37.3459 37.5819 38.4696 39.1223 39.5709 39.8420 40.7058 41.0753 41.5409 42.1773 43.0020 45.3080 46.3815 46.9956 47.3608 47.8361 48.0094 48.2059 48.2456 48.2975 48.3885 48.4042 48.5516 48.6649 48.7105 48.8074 48.8143 48.8856 48.9505 49.0227 49.0833 49.2042 49.3026 49.3112 49.4280 49.4442 49.4854 49.6476 49.7797 49.9579 50.2020 50.7196 51.5744 52.0896 52.7892 52.9850 53.9914 54.1712 54.4051 54.8196 55.1666 56.2939 56.5656 57.9515 63.9161 65.8134 66.7102 67.0206 67.4246 67.7067 68.4557 69.0918 69.4292 69.7056 69.9929 70.2348 72.0309 72.8829 73.5953 73.9527 74.2263 74.4586 74.6380 74.8811 75.1122 76.1105 85.5759 87.3850 89.2228 89.4825 271.0734 687.3747 689.0437 691.2301 692.0013 693.7626 694.6541 695.1937 696.2622 697.3149 890.6835 891.4082 899.1302 -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 0.672448 -0.415273 -0.428041 -0.424895 -0.795374 0.472690 0.466516 0.441984 0.453461 -0.906313 0.451979 -0.923946 0.451562 0.455128 0.451845 -0.934002 0.449979 -0.886463 0.463827 -0.918388 0.453846 -0.916823 0.472282 0.457660 -0.928450 0.451086 0.458585 -0.938212 0.446005 0.445296 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 4.3276 9.4153 9.4280 9.4249 8.7954 0.5273 0.5335 0.5580 0.5465 8.9063 0.5480 8.9239 0.5484 0.5449 0.5482 8.9340 0.5500 8.8865 0.5362 8.9184 0.5462 8.9168 0.5277 0.5423 8.9284 0.5489 0.5414 8.9382 0.5540 0.5547 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 0.6724 -0.4153 -0.4280 -0.4249 -0.7954 0.4727 0.4665 0.4420 0.4535 -0.9063 0.4520 -0.9239 0.4516 0.4551 0.4518 -0.9340 0.4500 -0.8865 0.4638 -0.9184 0.4538 -0.9168 0.4723 0.4577 -0.9284 0.4511 0.4586 -0.9382 0.4460 0.4453 3.7040 0.9820 0.9676 0.9746 1.8551 0.7975 0.7892 0.8231 0.8228 1.6312 0.8210 1.6163 0.7990 0.7817 0.8257 1.6065 0.8253 1.6578 0.7720 1.6226 0.7909 1.6246 0.7980 0.7754 1.6462 0.8246 0.8115 1.6024 0.8244 0.8272 3.7040 0.9820 0.9676 0.9746 1.8551 0.7975 0.7892 0.8231 0.8228 1.6312 0.8210 1.6163 0.7990 0.7817 0.8257 1.6065 0.8253 1.6578 0.7720 1.6226 0.7909 1.6246 0.7980 0.7754 1.6462 0.8246 0.8115 1.6024 0.8244 0.8272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9021 0.8894 0.8805 0.9248 0.6278 0.1247 0.1148 0.1610 0.7285 0.7195 0.1016 0.1588 0.6643 0.6866 0.7720 0.1387 0.1334 0.7507 0.6639 0.1625 0.6769 0.1490 0.7676 0.1265 0.7605 0.1544 0.6659 0.7761 0.6690 0.6826 0.6992 0.6889 0 1 0 2 0 3 0 4 4 5 4 22 4 26 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 24 11 12 11 14 14 15 15 16 16 21 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013195523 -1010.056925410955 -7.80177 7.81480 0.01303 6.52075 -8.03788 -1.51713 -12.28414 11.81640 -0.46774 1.58765 4.03548 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:.5165,-.6765,1.1308;1.1096,.3927,1.8283;1.4223,-1.1033,.1303;.3505,-1.7633,2.0272;-.7456,-.2379,.5935;-1.25,-.9679,.1684;.066,-3.5791,1.0129;-1.0281,2.9168,-.9023;1.9975,2.2537,-.7812;-.3808,-1.4113,-2.9159;-.4573,-.4678,-2.6758;1.4974,3.2251,.6063;1.4402,2.4899,1.226;.4276,-1.6914,-2.4737;.5621,3.3997,.3573;-1.118,3.5417,-.1658;-1.5633,3.0062,.5248;-.1233,-4.1558,.2626;.5485,-3.9125,-.3834;2.1531,1.6474,-1.5395;2.3091,.7918,-1.1261;-2.2699,1.8027,1.6469;-1.7545,1.0337,1.3269;-3.1525,1.6637,1.2899;-.5518,1.2086,-1.8686;.4114,1.4004,-1.8681;-.6839,.7756,-1.004;-1.9836,-2.2726,-.7768;-1.4482,-3.005,-.4212;-1.5184,-2.0251,-1.5998; 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 1065.5321385891 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 2.030e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.037 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:.5165,-.6765,1.1308;1.1096,.3927,1.8283;1.4223,-1.1033,.1303;.3505,-1.7633,2.0272;-.7456,-.2379,.5935;-1.25,-.9679,.1684;.066,-3.5791,1.0129;-1.0281,2.9168,-.9023;1.9975,2.2537,-.7812;-.3808,-1.4113,-2.9159;-.4573,-.4678,-2.6758;1.4974,3.2251,.6063;1.4402,2.4899,1.226;.4276,-1.6914,-2.4737;.5621,3.3997,.3573;-1.118,3.5417,-.1658;-1.5633,3.0062,.5248;-.1233,-4.1558,.2626;.5485,-3.9125,-.3834;2.1531,1.6474,-1.5395;2.3091,.7918,-1.1261;-2.2699,1.8027,1.6469;-1.7545,1.0337,1.3269;-3.1525,1.6637,1.2899;-.5518,1.2086,-1.8686;.4114,1.4004,-1.8681;-.6839,.7756,-1.004;-1.9836,-2.2726,-.7768;-1.4482,-3.005,-.4212;-1.5184,-2.0251,-1.5998; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2146 GEPOL Volume 1380.2074 GEPOL Surface-area 1008.8416 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14950227 1065.53213859 -2075.68164086 -3539.77316803 1464.09152717 -0.12611288 -2014.07344327 1003.92394101 2.00620123 61.000009477236 61.000009477236 122.000018954472 -64.215839447113 -5.522990774699 -69.738830221812 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 -681.2642 -681.2517 -681.1701 -530.3401 -530.0867 -530.0223 -530.0124 -529.9993 -529.9575 -529.8462 -529.8126 -529.6346 -191.5461 -35.1496 -33.8961 -33.7771 -30.3837 -30.3249 -30.1475 -30.0882 -29.8564 -29.7534 -29.6739 -29.4665 -29.1605 -16.8961 -15.9687 -15.9309 -15.8347 -15.7717 -15.7200 -15.6376 -15.5509 -15.5215 -15.4196 -14.7582 -14.6402 -13.0960 -12.7712 -12.6633 -12.6057 -12.5238 -12.4272 -12.3579 -12.2426 -12.1835 -12.1635 -12.0218 -11.6006 -11.5136 -11.1444 -10.6665 -10.1361 -9.9818 -9.9340 -9.9217 -9.8913 -9.8274 -9.7078 -9.6833 -9.5375 2.7246 3.6128 4.3397 4.8084 5.4634 5.6790 5.8551 6.7549 7.0025 7.3374 7.7127 8.3012 8.5290 8.6354 8.9501 9.0974 9.1701 9.4235 9.5750 9.8157 11.1076 13.2103 13.5733 14.5166 15.3508 22.4072 23.0109 23.0548 23.3990 23.4601 24.0500 24.3335 24.7182 25.0824 25.4688 25.6270 26.0628 26.1784 26.4465 26.6655 26.7065 26.8532 27.0532 27.7896 27.8228 28.0575 28.1184 28.6852 28.7408 28.9854 29.9036 30.1399 30.4591 30.4777 30.6749 31.1999 31.2882 31.4884 31.6863 31.9629 32.3512 32.5714 32.6681 33.0329 33.2602 33.2967 33.8041 33.9283 34.0862 34.6427 35.1707 35.7329 36.2751 36.7837 36.8430 37.3336 37.5803 38.4729 39.1172 39.5517 39.8307 40.6885 41.0688 41.5503 42.1942 43.0295 45.2847 46.3960 47.0334 47.3731 47.8381 48.0042 48.2071 48.2449 48.2913 48.3846 48.3982 48.5468 48.6697 48.7146 48.8117 48.8197 48.8868 48.9527 49.0273 49.0861 49.2048 49.2992 49.3118 49.4416 49.4612 49.4817 49.6472 49.7829 49.9566 50.2008 50.7021 51.5725 52.0955 52.7838 52.9981 53.9982 54.1628 54.4228 54.8223 55.1505 56.2981 56.5864 57.9420 63.9247 65.8679 66.6911 67.0370 67.4722 67.7269 68.4423 69.0969 69.4221 69.7060 70.0015 70.2368 72.0309 72.9299 73.6391 73.9605 74.2338 74.4523 74.6180 74.8990 75.1142 76.1264 85.5902 87.3566 89.2232 89.5076 271.0754 687.3938 689.0853 691.2453 692.0043 693.7751 694.6621 695.2330 696.2739 697.3347 890.6992 891.3947 899.1169 -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 0.672800 -0.415339 -0.427289 -0.425214 -0.795683 0.472955 0.466556 0.441955 0.453376 -0.906664 0.451907 -0.924312 0.451507 0.455082 0.451789 -0.933529 0.450130 -0.886961 0.463653 -0.918247 0.453893 -0.916787 0.472231 0.457702 -0.928678 0.451034 0.458848 -0.937930 0.445857 0.445358 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 4.3272 9.4153 9.4273 9.4252 8.7957 0.5270 0.5334 0.5580 0.5466 8.9067 0.5481 8.9243 0.5485 0.5449 0.5482 8.9335 0.5499 8.8870 0.5363 8.9182 0.5461 8.9168 0.5278 0.5423 8.9287 0.5490 0.5412 8.9379 0.5541 0.5546 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 0.6728 -0.4153 -0.4273 -0.4252 -0.7957 0.4730 0.4666 0.4420 0.4534 -0.9067 0.4519 -0.9243 0.4515 0.4551 0.4518 -0.9335 0.4501 -0.8870 0.4637 -0.9182 0.4539 -0.9168 0.4722 0.4577 -0.9287 0.4510 0.4588 -0.9379 0.4459 0.4454 3.7034 0.9822 0.9683 0.9745 1.8548 0.7973 0.7897 0.8228 0.8229 1.6307 0.8213 1.6159 0.7993 0.7817 0.8258 1.6071 0.8252 1.6572 0.7720 1.6228 0.7908 1.6246 0.7979 0.7753 1.6459 0.8247 0.8112 1.6030 0.8244 0.8272 3.7034 0.9822 0.9683 0.9745 1.8548 0.7973 0.7897 0.8228 0.8229 1.6307 0.8213 1.6159 0.7993 0.7817 0.8258 1.6071 0.8252 1.6572 0.7720 1.6228 0.7908 1.6246 0.7979 0.7753 1.6459 0.8247 0.8112 1.6030 0.8244 0.8272 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9015 0.8907 0.8787 0.9247 0.6270 0.1249 0.1150 0.1616 0.7274 0.7205 0.1004 0.1587 0.6644 0.6857 0.7722 0.1388 0.1345 0.7503 0.6640 0.1626 0.6767 0.1492 0.7680 0.1264 0.7605 0.1544 0.6658 0.7762 0.6692 0.6823 0.6993 0.6888 0 1 0 2 0 3 0 4 4 5 4 22 4 26 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 24 11 12 11 14 14 15 15 16 16 21 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013201304 -1010.057010098132 -7.82923 7.82482 -0.00441 6.49898 -8.02294 -1.52396 -12.25548 11.78215 -0.47333 1.59578 4.05616 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:.5185,-.6724,1.1165;1.1099,.3978,1.8156;1.423,-1.093,.1151;.3627,-1.7623,2.0133;-.7473,-.2404,.5822;-1.2565,-.9728,.1658;.0722,-3.5476,1.0107;-1.0343,2.927,-.9064;1.9952,2.2539,-.7744;-.3793,-1.4136,-2.914;-.4431,-.4718,-2.6625;1.4884,3.2182,.6199;1.4187,2.4785,1.2334;.4338,-1.7062,-2.4882;.5558,3.3968,.364;-1.1199,3.5474,-.1657;-1.5583,3.0042,.523;-.1331,-4.1489,.2837;.5382,-3.94,-.3749;2.1559,1.6546,-1.5371;2.3211,.7977,-1.1284;-2.2565,1.8029,1.6492;-1.7545,1.0292,1.3197;-3.1501,1.665,1.316;-.5462,1.1975,-1.8751;.4147,1.3999,-1.8666;-.6822,.7752,-1.006;-1.9898,-2.2683,-.7783;-1.4546,-3.0004,-.4203;-1.5196,-2.0249,-1.6001; 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 1066.4490327943 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 2.024e-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 0.019 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:.5185,-.6724,1.1165;1.1099,.3978,1.8156;1.423,-1.093,.1151;.3627,-1.7623,2.0133;-.7473,-.2404,.5822;-1.2565,-.9728,.1658;.0722,-3.5476,1.0107;-1.0343,2.927,-.9064;1.9952,2.2539,-.7744;-.3793,-1.4136,-2.914;-.4431,-.4718,-2.6625;1.4884,3.2182,.6199;1.4187,2.4785,1.2334;.4338,-1.7062,-2.4882;.5558,3.3968,.364;-1.1199,3.5474,-.1657;-1.5583,3.0042,.523;-.1331,-4.1489,.2837;.5382,-3.94,-.3749;2.1559,1.6546,-1.5371;2.3211,.7977,-1.1284;-2.2565,1.8029,1.6492;-1.7545,1.0292,1.3197;-3.1501,1.665,1.316;-.5462,1.1975,-1.8751;.4147,1.3999,-1.8666;-.6822,.7752,-1.006;-1.9898,-2.2683,-.7783;-1.4546,-3.0004,-.4203;-1.5196,-2.0249,-1.6001; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2143 GEPOL Volume 1378.2397 GEPOL Surface-area 1005.9221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14994153 1066.44903279 -2076.59897432 -3541.63818310 1465.03920878 -0.12615373 -2014.07210500 1003.92216347 2.00620345 61.000030046563 61.000030046563 122.000060093126 -64.215404948878 -5.523230960236 -69.738635909114 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 -681.2741 -681.2654 -681.1783 -530.3354 -530.0747 -530.0298 -530.0052 -530.0036 -529.9514 -529.8622 -529.8242 -529.6368 -191.5590 -35.1626 -33.9029 -33.7928 -30.3799 -30.3180 -30.1437 -30.0856 -29.8541 -29.7572 -29.6724 -29.4733 -29.1569 -16.9097 -15.9613 -15.9263 -15.8329 -15.7603 -15.7056 -15.6287 -15.5371 -15.5255 -15.4227 -14.7649 -14.6499 -13.1024 -12.7833 -12.6643 -12.6188 -12.5346 -12.4299 -12.3697 -12.2429 -12.1846 -12.1681 -12.0253 -11.6059 -11.5181 -11.1535 -10.6725 -10.1330 -9.9775 -9.9324 -9.9225 -9.8925 -9.8268 -9.7149 -9.6889 -9.5353 2.7394 3.6158 4.3429 4.8308 5.4573 5.6862 5.8453 6.7481 7.0218 7.3500 7.7211 8.3133 8.5432 8.6342 8.9571 9.1130 9.1656 9.4332 9.5784 9.8533 11.1066 13.2107 13.5498 14.5146 15.3455 22.4084 23.0295 23.0453 23.3782 23.4488 24.0625 24.3368 24.7145 25.0617 25.4748 25.6213 26.0707 26.1754 26.4416 26.6607 26.6897 26.8781 27.0747 27.8140 27.8351 28.0721 28.1314 28.6824 28.7463 29.0071 29.9098 30.1435 30.4649 30.5005 30.6667 31.2200 31.2890 31.5422 31.6889 31.9440 32.3596 32.5961 32.6850 33.0781 33.2395 33.3122 33.8126 33.9288 34.0720 34.6341 35.1857 35.7027 36.2934 36.7769 36.8521 37.2680 37.5819 38.4436 39.1039 39.5187 39.8260 40.6705 41.0310 41.5740 42.2280 43.0896 45.2535 46.4146 47.0561 47.3813 47.8554 48.0041 48.1978 48.2471 48.2821 48.3816 48.3879 48.5418 48.6879 48.7277 48.8181 48.8363 48.8890 48.9662 49.0341 49.0946 49.2010 49.2938 49.3195 49.4465 49.4564 49.5069 49.6458 49.7970 49.9506 50.2064 50.6985 51.5862 52.1115 52.7915 53.0433 54.0103 54.1641 54.4593 54.8296 55.1443 56.2855 56.6084 57.9081 63.9303 65.9550 66.6671 67.0815 67.6071 67.7623 68.3994 69.0968 69.4177 69.6980 70.0439 70.2450 72.0374 72.9852 73.7156 73.9592 74.2380 74.4137 74.6210 74.8913 75.0865 76.1796 85.5919 87.3350 89.2272 89.5145 271.0686 687.4372 689.1698 691.2595 692.0254 693.8013 694.6739 695.3147 696.2680 697.3822 890.7087 891.3693 899.0963 -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 0.673848 -0.415605 -0.425414 -0.425925 -0.796323 0.473415 0.466833 0.441766 0.453230 -0.907903 0.451952 -0.925195 0.451454 0.454922 0.451571 -0.932202 0.450594 -0.888647 0.463344 -0.917997 0.453966 -0.916733 0.472342 0.457761 -0.929274 0.450918 0.459500 -0.937333 0.445668 0.445467 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 4.3262 9.4156 9.4254 9.4259 8.7963 0.5266 0.5332 0.5582 0.5468 8.9079 0.5480 8.9252 0.5485 0.5451 0.5484 8.9322 0.5494 8.8886 0.5367 8.9180 0.5460 8.9167 0.5277 0.5422 8.9293 0.5491 0.5405 8.9373 0.5543 0.5545 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 0.6738 -0.4156 -0.4254 -0.4259 -0.7963 0.4734 0.4668 0.4418 0.4532 -0.9079 0.4520 -0.9252 0.4515 0.4549 0.4516 -0.9322 0.4506 -0.8886 0.4633 -0.9180 0.4540 -0.9167 0.4723 0.4578 -0.9293 0.4509 0.4595 -0.9373 0.4457 0.4455 3.7016 0.9824 0.9708 0.9743 1.8541 0.7971 0.7908 0.8220 0.8230 1.6290 0.8218 1.6150 0.8001 0.7817 0.8259 1.6087 0.8247 1.6551 0.7719 1.6231 0.7908 1.6247 0.7976 0.7753 1.6449 0.8248 0.8107 1.6043 0.8244 0.8271 3.7016 0.9824 0.9708 0.9743 1.8541 0.7971 0.7908 0.8220 0.8230 1.6290 0.8218 1.6150 0.8001 0.7817 0.8259 1.6087 0.8247 1.6551 0.7719 1.6231 0.7908 1.6247 0.7976 0.7753 1.6449 0.8248 0.8107 1.6043 0.8244 0.8271 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8993 0.8939 0.8741 0.9245 0.6253 0.1251 0.1156 0.1632 0.7241 0.7234 0.1583 0.6649 0.6829 0.7727 0.1392 0.1376 0.7489 0.6643 0.1626 0.6759 0.1496 0.7688 0.1262 0.7605 0.1542 0.6654 0.7762 0.6695 0.6812 0.6996 0.6884 0 1 0 2 0 3 0 4 4 5 4 22 4 26 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 24 11 12 11 14 14 15 15 16 16 21 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013220104 -1010.057089225423 -7.86186 7.84637 -0.01548 6.44290 -7.97791 -1.53501 -12.14283 11.67412 -0.46871 1.60505 4.07971 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:.5187,-.6714,1.1143;1.1083,.3992,1.8144;1.424,-1.0911,.1132;.3623,-1.761,2.0114;-.7472,-.2395,.5812;-1.2562,-.9714,.1631;.0698,-3.5479,1.0119;-1.0351,2.9286,-.9061;1.9959,2.2557,-.7732;-.3785,-1.415,-2.9143;-.4434,-.4729,-2.6627;1.4868,3.2168,.6223;1.4167,2.4748,1.233;.4337,-1.7078,-2.4878;.5545,3.3964,.3654;-1.1209,3.5475,-.1645;-1.562,3.0044,.5228;-.1345,-4.1485,.2845;.5367,-3.9391,-.3734;2.157,1.6577,-1.5366;2.3213,.8002,-1.1295;-2.2552,1.8027,1.6516;-1.7494,1.0312,1.3229;-3.1466,1.6629,1.3163;-.5444,1.1966,-1.8761;.4171,1.3953,-1.8688;-.6813,.7729,-1.0074;-1.99,-2.2682,-.7783;-1.4562,-3.0008,-.4196;-1.5192,-2.0252,-1.6; 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 1066.5590931032 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 2.022e-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 0.025 sec Total time needed 0.039 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.5187,-.6714,1.1143;1.1083,.3992,1.8144;1.424,-1.0911,.1132;.3623,-1.761,2.0114;-.7472,-.2395,.5812;-1.2562,-.9714,.1631;.0698,-3.5479,1.0119;-1.0351,2.9286,-.9061;1.9959,2.2557,-.7732;-.3785,-1.415,-2.9143;-.4434,-.4729,-2.6627;1.4868,3.2168,.6223;1.4167,2.4748,1.233;.4337,-1.7078,-2.4878;.5545,3.3964,.3654;-1.1209,3.5475,-.1645;-1.562,3.0044,.5228;-.1345,-4.1485,.2845;.5367,-3.9391,-.3734;2.157,1.6577,-1.5366;2.3213,.8002,-1.1295;-2.2552,1.8027,1.6516;-1.7494,1.0312,1.3229;-3.1466,1.6629,1.3163;-.5444,1.1966,-1.8761;.4171,1.3953,-1.8688;-.6813,.7729,-1.0074;-1.99,-2.2682,-.7783;-1.4562,-3.0008,-.4196;-1.5192,-2.0252,-1.6; 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 1378.1198 GEPOL Surface-area 1005.7072 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15003790 1066.55909310 -2076.70913100 -3541.84862018 1465.13948917 -0.12609544 -2014.07649484 1003.92645694 2.00619924 61.000029106126 61.000029106126 122.000058212253 -64.215769169332 -5.523282493565 -69.739051662896 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 -681.2814 -681.2685 -681.1875 -530.3345 -530.0704 -530.0285 -530.0029 -529.9991 -529.9490 -529.8641 -529.8209 -529.6391 -191.5586 -35.1651 -33.9054 -33.7974 -30.3806 -30.3212 -30.1438 -30.0900 -29.8530 -29.7570 -29.6729 -29.4736 -29.1581 -16.9135 -15.9680 -15.9342 -15.8330 -15.7630 -15.7089 -15.6298 -15.5398 -15.5278 -15.4248 -14.7686 -14.6522 -13.1040 -12.7835 -12.6625 -12.6197 -12.5325 -12.4287 -12.3676 -12.2435 -12.1850 -12.1690 -12.0255 -11.6099 -11.5199 -11.1573 -10.6733 -10.1340 -9.9750 -9.9335 -9.9200 -9.8950 -9.8266 -9.7135 -9.6875 -9.5378 2.7400 3.6179 4.3462 4.8331 5.4620 5.6899 5.8469 6.7497 7.0257 7.3505 7.7195 8.3191 8.5426 8.6329 8.9574 9.1117 9.1678 9.4343 9.5795 9.8508 11.1149 13.2081 13.5601 14.5179 15.3439 22.4104 23.0346 23.0477 23.3799 23.4498 24.0520 24.3422 24.7136 25.0661 25.4752 25.6217 26.0704 26.1779 26.4421 26.6637 26.6905 26.8735 27.0754 27.8139 27.8310 28.0627 28.1311 28.6795 28.7417 29.0048 29.9110 30.1466 30.4601 30.5037 30.6651 31.2219 31.2901 31.5437 31.6831 31.9463 32.3585 32.5936 32.6807 33.0824 33.2463 33.3144 33.8116 33.9247 34.0777 34.6447 35.1842 35.7030 36.2901 36.7784 36.8522 37.2787 37.5821 38.4399 39.1055 39.5166 39.8302 40.6709 41.0508 41.5779 42.2347 43.1058 45.2568 46.4152 47.0467 47.3797 47.8539 48.0030 48.1974 48.2478 48.2824 48.3836 48.3894 48.5428 48.6862 48.7273 48.8150 48.8339 48.8877 48.9668 49.0335 49.0945 49.1989 49.2974 49.3222 49.4492 49.4627 49.4915 49.6479 49.8050 49.9511 50.2090 50.7004 51.5828 52.1174 52.7916 53.0429 54.0088 54.1670 54.4648 54.8331 55.1433 56.2814 56.6027 57.9088 63.9330 65.9589 66.6822 67.0856 67.6124 67.7691 68.4115 69.1108 69.4194 69.6944 70.0372 70.2518 72.0445 73.0052 73.7187 73.9617 74.2532 74.4227 74.6097 74.9059 75.0912 76.1929 85.5865 87.3452 89.2295 89.5070 271.0688 687.4440 689.1712 691.2580 692.0294 693.7982 694.6767 695.3143 696.2723 697.3877 890.7026 891.3635 899.0946 -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 0.673917 -0.415583 -0.425355 -0.425949 -0.796277 0.473445 0.466803 0.441793 0.453168 -0.907914 0.451903 -0.925347 0.451444 0.454888 0.451564 -0.932072 0.450650 -0.888643 0.463354 -0.917976 0.453943 -0.916755 0.472376 0.457734 -0.929362 0.450868 0.459505 -0.937266 0.445661 0.445483 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 4.3261 9.4156 9.4254 9.4259 8.7963 0.5266 0.5332 0.5582 0.5468 8.9079 0.5481 8.9253 0.5486 0.5451 0.5484 8.9321 0.5493 8.8886 0.5366 8.9180 0.5461 8.9168 0.5276 0.5423 8.9294 0.5491 0.5405 8.9373 0.5543 0.5545 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 0.6739 -0.4156 -0.4254 -0.4259 -0.7963 0.4734 0.4668 0.4418 0.4532 -0.9079 0.4519 -0.9253 0.4514 0.4549 0.4516 -0.9321 0.4507 -0.8886 0.4634 -0.9180 0.4539 -0.9168 0.4724 0.4577 -0.9294 0.4509 0.4595 -0.9373 0.4457 0.4455 3.7014 0.9825 0.9710 0.9743 1.8541 0.7971 0.7908 0.8219 0.8231 1.6290 0.8219 1.6149 0.8003 0.7817 0.8259 1.6088 0.8247 1.6551 0.7719 1.6231 0.7908 1.6246 0.7976 0.7753 1.6447 0.8248 0.8107 1.6044 0.8245 0.8271 3.7014 0.9825 0.9710 0.9743 1.8541 0.7971 0.7908 0.8219 0.8231 1.6290 0.8219 1.6149 0.8003 0.7817 0.8259 1.6088 0.8247 1.6551 0.7719 1.6231 0.7908 1.6246 0.7976 0.7753 1.6447 0.8248 0.8107 1.6044 0.8245 0.8271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8989 0.8941 0.8741 0.9244 0.6252 0.1251 0.1158 0.1632 0.7241 0.7237 0.1584 0.6649 0.6828 0.7727 0.1392 0.1378 0.7486 0.6643 0.1626 0.6758 0.1496 0.7688 0.1262 0.7605 0.1541 0.6654 0.7762 0.6696 0.6811 0.6996 0.6883 0 1 0 2 0 3 0 4 4 5 4 22 4 26 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 24 11 12 11 14 14 15 15 16 16 21 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013223123 -1010.057162397352 -7.86101 7.84464 -0.01636 6.42659 -7.96963 -1.54304 -12.13215 11.65793 -0.47423 1.61435 4.10336 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:.5194,-.6669,1.104;1.1031,.4057,1.806;1.4271,-1.0836,.1041;.3629,-1.7558,2.0025;-.7473,-.2374,.5739;-1.2558,-.9687,.153;.066,-3.5357,1.0144;-1.0414,2.9335,-.9059;1.9967,2.2631,-.7688;-.3763,-1.4226,-2.9146;-.4362,-.4789,-2.6632;1.4776,3.2101,.6321;1.4047,2.4626,1.2359;.4361,-1.7203,-2.4934;.5471,3.3937,.3713;-1.1279,3.549,-.1631;-1.5669,3.0045,.5258;-.1437,-4.1449,.2959;.5256,-3.95,-.3677;2.1614,1.6691,-1.5343;2.328,.8112,-1.1313;-2.2424,1.802,1.6593;-1.7389,1.031,1.3259;-3.1361,1.6637,1.3348;-.5358,1.1851,-1.8835;.424,1.3925,-1.8732;-.6752,.7677,-1.0114;-1.9917,-2.2675,-.7796;-1.4621,-3.0006,-.4177;-1.5192,-2.0262,-1.6011; 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 1067.2137063362 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 2.012e-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 0.021 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:.5194,-.6669,1.104;1.1031,.4057,1.806;1.4271,-1.0836,.1041;.3629,-1.7558,2.0025;-.7473,-.2374,.5739;-1.2558,-.9687,.153;.066,-3.5357,1.0144;-1.0414,2.9335,-.9059;1.9967,2.2631,-.7688;-.3763,-1.4226,-2.9146;-.4362,-.4789,-2.6632;1.4776,3.2101,.6321;1.4047,2.4626,1.2359;.4361,-1.7203,-2.4934;.5471,3.3937,.3713;-1.1279,3.549,-.1631;-1.5669,3.0045,.5258;-.1437,-4.1449,.2959;.5256,-3.95,-.3677;2.1614,1.6691,-1.5343;2.328,.8112,-1.1313;-2.2424,1.802,1.6593;-1.7389,1.031,1.3259;-3.1361,1.6637,1.3348;-.5358,1.1851,-1.8835;.424,1.3925,-1.8732;-.6752,.7677,-1.0114;-1.9917,-2.2675,-.7796;-1.4621,-3.0006,-.4177;-1.5192,-2.0262,-1.6011; 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 2136 GEPOL Volume 1377.2117 GEPOL Surface-area 1004.3482 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15022629 1067.21370634 -2077.36393262 -3543.17055428 1465.80662166 -0.12600583 -2014.08095185 1003.93072556 2.00619515 61.000031723726 61.000031723726 122.000063447452 -64.216954712620 -5.523583548759 -69.740538261379 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 -681.2834 -681.2730 -681.1980 -530.3232 -530.0620 -530.0151 -529.9949 -529.9933 -529.9438 -529.8696 -529.8182 -529.6405 -191.5627 -35.1715 -33.9113 -33.8089 -30.3764 -30.3170 -30.1398 -30.0938 -29.8481 -29.7540 -29.6692 -29.4753 -29.1603 -16.9259 -15.9765 -15.9519 -15.8366 -15.7691 -15.7130 -15.6296 -15.5495 -15.5381 -15.4313 -14.7768 -14.6568 -13.1070 -12.7829 -12.6506 -12.6230 -12.5337 -12.4224 -12.3649 -12.2373 -12.1784 -12.1660 -12.0196 -11.6171 -11.5209 -11.1656 -10.6772 -10.1298 -9.9691 -9.9315 -9.9150 -9.8930 -9.8222 -9.7149 -9.6841 -9.5416 2.7503 3.6235 4.3609 4.8488 5.4700 5.6992 5.8472 6.7516 7.0439 7.3588 7.7183 8.3365 8.5465 8.6344 8.9633 9.1203 9.1740 9.4439 9.5850 9.8625 11.1290 13.2048 13.5810 14.5238 15.3417 22.4282 23.0502 23.0613 23.3734 23.4493 24.0502 24.3580 24.7174 25.0764 25.4737 25.6226 26.0631 26.1849 26.4451 26.6646 26.6836 26.8652 27.0773 27.8112 27.8297 28.0272 28.1346 28.6650 28.7315 28.9960 29.9221 30.1461 30.4456 30.5237 30.6584 31.2329 31.3064 31.5760 31.6793 31.9379 32.3619 32.5933 32.6819 33.1097 33.2519 33.3284 33.8100 33.9236 34.1018 34.6699 35.1896 35.6979 36.3015 36.7779 36.8572 37.2539 37.5813 38.4174 39.0899 39.5050 39.8518 40.6520 41.0503 41.5841 42.2672 43.1544 45.2633 46.4150 47.0279 47.3797 47.8679 48.0083 48.1960 48.2522 48.2896 48.3933 48.3952 48.5486 48.6896 48.7374 48.8090 48.8394 48.8862 48.9752 49.0356 49.0976 49.1969 49.3043 49.3332 49.4495 49.4680 49.4840 49.6499 49.8286 49.9544 50.2308 50.7115 51.5847 52.1315 52.7996 53.0615 54.0042 54.1865 54.4868 54.8494 55.1448 56.2622 56.5848 57.8944 63.9509 65.9912 66.7199 67.1155 67.6604 67.8027 68.4043 69.1459 69.4353 69.7082 70.0694 70.2796 72.0677 73.0542 73.7607 73.9818 74.3029 74.4496 74.6299 74.9168 75.0916 76.2380 85.5862 87.3694 89.2352 89.4922 271.0721 687.4738 689.2077 691.2553 692.0522 693.7999 694.6977 695.3479 696.2564 697.4282 890.6995 891.3589 899.1004 -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 0.674162 -0.415414 -0.424862 -0.425912 -0.796062 0.473596 0.466953 0.441593 0.453073 -0.908755 0.451968 -0.926253 0.451767 0.454852 0.451419 -0.931235 0.451005 -0.889335 0.463368 -0.917959 0.453907 -0.917058 0.472945 0.457825 -0.930183 0.450659 0.459866 -0.937372 0.445821 0.445619 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 4.3258 9.4154 9.4249 9.4259 8.7961 0.5264 0.5330 0.5584 0.5469 8.9088 0.5480 8.9263 0.5482 0.5451 0.5486 8.9312 0.5490 8.8893 0.5366 8.9180 0.5461 8.9171 0.5271 0.5422 8.9302 0.5493 0.5401 8.9374 0.5542 0.5544 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 0.6742 -0.4154 -0.4249 -0.4259 -0.7961 0.4736 0.4670 0.4416 0.4531 -0.9088 0.4520 -0.9263 0.4518 0.4549 0.4514 -0.9312 0.4510 -0.8893 0.4634 -0.9180 0.4539 -0.9171 0.4729 0.4578 -0.9302 0.4507 0.4599 -0.9374 0.4458 0.4456 3.7007 0.9829 0.9720 0.9745 1.8542 0.7971 0.7912 0.8214 0.8232 1.6280 0.8221 1.6140 0.8008 0.7817 0.8260 1.6094 0.8244 1.6543 0.7718 1.6230 0.7907 1.6247 0.7971 0.7752 1.6431 0.8250 0.8105 1.6045 0.8245 0.8271 3.7007 0.9829 0.9720 0.9745 1.8542 0.7971 0.7912 0.8214 0.8232 1.6280 0.8221 1.6140 0.8008 0.7817 0.8260 1.6094 0.8244 1.6543 0.7718 1.6230 0.7907 1.6247 0.7971 0.7752 1.6431 0.8250 0.8105 1.6045 0.8245 0.8271 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8970 0.8954 0.8729 0.9240 0.6242 0.1253 0.1169 0.1641 0.7229 0.7262 0.1585 0.6651 0.6810 0.7728 0.1397 0.1399 0.7467 0.6647 0.1622 0.6746 0.1504 0.7690 0.1264 0.7606 0.1539 0.6645 0.7761 0.6701 0.6799 0.6994 0.6877 0 1 0 2 0 3 0 4 4 5 4 22 4 26 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 24 11 12 11 14 14 15 15 16 16 21 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013235450 -1010.057139884385 -7.85965 7.84153 -0.01813 6.37600 -7.92361 -1.54760 -12.06230 11.58997 -0.47233 1.61818 4.11308 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:.5192,-.6646,1.1016;1.1017,.4086,1.8038;1.4281,-1.0808,.1027;.3641,-1.7539,2.0001;-.7475,-.2366,.5705;-1.2557,-.9685,.1502;.0638,-3.5305,1.0159;-1.0446,2.9363,-.9068;1.9943,2.266,-.7666;-.3758,-1.4252,-2.9167;-.4333,-.4814,-2.6644;1.474,3.2083,.6373;1.3999,2.4549,1.2339;.436,-1.7258,-2.4961;.5444,3.3932,.3746;-1.1305,3.549,-.1617;-1.5678,3.0024,.5266;-.149,-4.1431,.301;.5206,-3.9552,-.3648;2.1636,1.6754,-1.5339;2.3332,.8165,-1.1336;-2.2371,1.8025,1.6622;-1.7338,1.032,1.3267;-3.1335,1.6614,1.3449;-.5318,1.181,-1.8871;.4272,1.3916,-1.8752;-.6723,.7666,-1.0138;-1.9919,-2.2656,-.7821;-1.4657,-2.999,-.4152;-1.5169,-2.0298,-1.6037; 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 1067.3307524195 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 2.009e-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:.5192,-.6646,1.1016;1.1017,.4086,1.8038;1.4281,-1.0808,.1027;.3641,-1.7539,2.0001;-.7475,-.2366,.5705;-1.2557,-.9685,.1502;.0638,-3.5305,1.0159;-1.0446,2.9363,-.9068;1.9943,2.266,-.7666;-.3758,-1.4252,-2.9167;-.4333,-.4814,-2.6644;1.474,3.2083,.6373;1.3999,2.4549,1.2339;.436,-1.7258,-2.4961;.5444,3.3932,.3746;-1.1305,3.549,-.1617;-1.5678,3.0024,.5266;-.149,-4.1431,.301;.5206,-3.9552,-.3648;2.1636,1.6754,-1.5339;2.3332,.8165,-1.1336;-2.2371,1.8025,1.6622;-1.7338,1.032,1.3267;-3.1335,1.6614,1.3449;-.5318,1.181,-1.8871;.4272,1.3916,-1.8752;-.6723,.7666,-1.0138;-1.9919,-2.2656,-.7821;-1.4657,-2.999,-.4152;-1.5169,-2.0298,-1.6037; 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 1376.9336 GEPOL Surface-area 1003.9825 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15030916 1067.33075242 -2077.48106158 -3543.41062464 1465.92956307 -0.12604403 -2014.07944838 1003.92913922 2.00619682 61.000031309319 61.000031309319 122.000062618638 -64.216770242675 -5.523632661762 -69.740402904437 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 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0.445907 0.445644 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 4.3255 9.4154 9.4247 9.4259 8.7964 0.5262 0.5330 0.5585 0.5470 8.9089 0.5480 8.9267 0.5481 0.5451 0.5486 8.9310 0.5488 8.8895 0.5366 8.9179 0.5461 8.9172 0.5268 0.5421 8.9303 0.5495 0.5401 8.9375 0.5541 0.5544 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 0.6745 -0.4154 -0.4247 -0.4259 -0.7964 0.4738 0.4670 0.4415 0.4530 -0.9089 0.4520 -0.9267 0.4519 0.4549 0.4514 -0.9310 0.4512 -0.8895 0.4634 -0.9179 0.4539 -0.9172 0.4732 0.4579 -0.9303 0.4505 0.4599 -0.9375 0.4459 0.4456 3.7001 0.9831 0.9722 0.9746 1.8539 0.7970 0.7913 0.8212 0.8234 1.6279 0.8222 1.6136 0.8011 0.7817 0.8261 1.6096 0.8243 1.6541 0.7718 1.6230 0.7906 1.6247 0.7969 0.7752 1.6427 0.8252 0.8104 1.6044 0.8244 0.8271 3.7001 0.9831 0.9722 0.9746 1.8539 0.7970 0.7913 0.8212 0.8234 1.6279 0.8222 1.6136 0.8011 0.7817 0.8261 1.6096 0.8243 1.6541 0.7718 1.6230 0.7906 1.6247 0.7969 0.7752 1.6427 0.8252 0.8104 1.6044 0.8244 0.8271 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8960 0.8961 0.8725 0.9238 0.6238 0.1254 0.1170 0.1645 0.7224 0.7273 0.1586 0.6650 0.6805 0.7728 0.1400 0.1405 0.7457 0.6649 0.1621 0.6740 0.1508 0.7691 0.1264 0.7608 0.1537 0.6641 0.7760 0.6704 0.6797 0.6992 0.6875 0 1 0 2 0 3 0 4 4 5 4 22 4 26 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 24 11 12 11 14 14 15 15 16 16 21 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013237061 -1010.057154788698 -7.86176 7.83982 -0.02194 6.34471 -7.90838 -1.56367 -12.04567 11.57587 -0.46980 1.63287 4.15043 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:.5192,-.6646,1.1016;1.1017,.4086,1.8038;1.4281,-1.0808,.1027;.3641,-1.7539,2.0001;-.7475,-.2366,.5705;-1.2557,-.9685,.1502;.0638,-3.5305,1.0159;-1.0446,2.9363,-.9068;1.9943,2.266,-.7666;-.3758,-1.4252,-2.9167;-.4333,-.4814,-2.6644;1.474,3.2083,.6373;1.3999,2.4549,1.2339;.436,-1.7258,-2.4961;.5444,3.3932,.3746;-1.1305,3.549,-.1617;-1.5678,3.0024,.5266;-.149,-4.1431,.301;.5206,-3.9552,-.3648;2.1636,1.6754,-1.5339;2.3332,.8165,-1.1336;-2.2371,1.8025,1.6622;-1.7338,1.032,1.3267;-3.1335,1.6614,1.3449;-.5318,1.181,-1.8871;.4272,1.3916,-1.8752;-.6723,.7666,-1.0138;-1.9919,-2.2656,-.7821;-1.4657,-2.999,-.4152;-1.5169,-2.0298,-1.6037; 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 1067.3307524195 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 2.009e-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 0.017 sec Total time needed 0.030 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.5192,-.6646,1.1016;1.1017,.4086,1.8038;1.4281,-1.0808,.1027;.3641,-1.7539,2.0001;-.7475,-.2366,.5705;-1.2557,-.9685,.1502;.0638,-3.5305,1.0159;-1.0446,2.9363,-.9068;1.9943,2.266,-.7666;-.3758,-1.4252,-2.9167;-.4333,-.4814,-2.6644;1.474,3.2083,.6373;1.3999,2.4549,1.2339;.436,-1.7258,-2.4961;.5444,3.3932,.3746;-1.1305,3.549,-.1617;-1.5678,3.0024,.5266;-.149,-4.1431,.301;.5206,-3.9552,-.3648;2.1636,1.6754,-1.5339;2.3332,.8165,-1.1336;-2.2371,1.8025,1.6622;-1.7338,1.032,1.3267;-3.1335,1.6614,1.3449;-.5318,1.181,-1.8871;.4272,1.3916,-1.8752;-.6723,.7666,-1.0138;-1.9919,-2.2656,-.7821;-1.4657,-2.999,-.4152;-1.5169,-2.0298,-1.6037; 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 1376.9336 GEPOL Surface-area 1003.9825 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.15031503 1067.33075242 -2077.48106745 -3543.41083839 1465.92977094 -0.12604454 -2014.07977927 1003.92946424 2.00619650 61.000031309937 61.000031309937 122.000062619874 -64.216781084358 -5.523633444725 -69.740414529083 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 -681.2895 -681.2759 -681.1970 -530.3236 -530.0599 -530.0204 -529.9977 -529.9885 -529.9436 -529.8707 -529.8192 -529.6425 -191.5656 -35.1749 -33.9162 -33.8092 -30.3739 -30.3137 -30.1385 -30.0930 -29.8465 -29.7518 -29.6665 -29.4754 -29.1604 -16.9302 -15.9765 -15.9553 -15.8356 -15.7667 -15.7146 -15.6301 -15.5518 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