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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9553,-1.7622,.1565;.6189,-.9807,-.9449;-.0152,-2.7267,.3668;2.2065,-2.3287,-.0107;1.0229,-.9013,1.4043;.1433,-.4237,1.6114;1.7503,-.1549,1.3682;.1132,1.933,-.3799;-3.0112,2.2917,-1.2667;2.7138,.9555,1.279;2.1717,1.7494,1.2703;-1.1337,.3971,1.7585;-.9079,1.2243,1.2433;3.0826,.8849,.3672;-1.3105,.6648,2.6674;-.3962,2.4184,.2647;-1.1956,2.7311,-.2303;-2.6073,3.1646,-1.0432;-3.1781,3.5464,-.3715;-3.0143,-.9784,.2993;-2.3967,-.4873,.8778;-2.4632,-1.65,-.1138;3.5868,.5975,-1.2503;3.8834,-.3182,-1.2036;2.7408,.5414,-1.7079;-3.6555,.7685,-1.6724;-3.1276,.4954,-2.4291;-3.4216,.1294,-.9594; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 907.3615019312 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 2.101e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9553,-1.7622,.1565;.6189,-.9807,-.9449;-.0152,-2.7267,.3668;2.2065,-2.3287,-.0107;1.0229,-.9013,1.4043;.1433,-.4237,1.6114;1.7503,-.1549,1.3682;.1132,1.933,-.3799;-3.0112,2.2917,-1.2667;2.7138,.9555,1.279;2.1717,1.7494,1.2703;-1.1337,.3971,1.7585;-.9079,1.2243,1.2433;3.0826,.8849,.3672;-1.3105,.6648,2.6674;-.3962,2.4184,.2647;-1.1956,2.7311,-.2303;-2.6073,3.1646,-1.0432;-3.1781,3.5464,-.3715;-3.0143,-.9784,.2993;-2.3967,-.4873,.8778;-2.4632,-1.65,-.1138;3.5868,.5975,-1.2503;3.8834,-.3182,-1.2036;2.7408,.5414,-1.7079;-3.6555,.7685,-1.6724;-3.1276,.4954,-2.4291;-3.4216,.1294,-.9594; 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 2023 GEPOL Volume 1288.2864 GEPOL Surface-area 990.4979 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30361371 907.36150193 -1841.66511564 -3101.72317309 1260.05805745 -0.08914199 -1862.88433465 928.58072094 2.00616305 56.000101527062 56.000101527062 112.000203054125 -59.260497889132 -5.080259693337 -64.340757582469 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6416 -681.6243 -681.6035 -531.2389 -530.7753 -530.6683 -530.6530 -530.2014 -530.1590 -530.0451 -530.0388 -192.2288 -35.7053 -34.4142 -34.3378 -31.5559 -30.8375 -30.6694 -30.3515 -30.2663 -30.2332 -29.8396 -29.6374 -17.6340 -17.3229 -16.5561 -16.3956 -16.2035 -16.0222 -15.9879 -15.9688 -15.9457 -15.7993 -15.3030 -15.0420 -13.6857 -13.2106 -13.0883 -13.0260 -12.7824 -12.6833 -12.5006 -12.2325 -12.1971 -12.0487 -11.9389 -11.7002 -11.5176 -11.3505 -10.5613 -10.5250 -10.3772 -10.1847 -10.0283 -9.9941 -9.8947 2.6119 3.4995 4.2980 4.3075 5.0024 5.2246 5.4359 6.4920 6.6545 7.0241 7.5272 7.8940 8.2715 8.5000 8.6604 8.8990 9.6707 9.8118 10.1482 10.4730 11.1732 13.1423 13.9484 15.0661 21.8224 22.3385 22.6422 22.9417 23.1151 23.3134 23.7179 24.2092 24.7773 25.0271 25.3166 25.4587 25.9560 26.4391 26.5450 26.5918 27.3298 27.4219 27.4337 27.8600 28.2932 28.5238 28.6642 29.3749 29.7409 30.2854 30.6383 31.1358 31.3987 31.4404 31.7650 31.8789 32.2375 32.4222 32.5482 32.7110 32.9483 33.0994 33.2249 33.4126 33.6861 34.0788 34.5583 34.9807 35.2325 35.8038 36.2229 36.3952 36.4821 36.7059 37.1032 37.3499 37.7227 38.2854 38.7863 40.9111 41.7696 45.2020 46.0073 46.1383 47.1050 47.4080 47.6104 47.6698 47.7768 47.9499 48.0502 48.2004 48.2496 48.2625 48.2977 48.3630 48.5598 48.6111 48.6648 48.6903 48.7309 48.8899 48.9315 49.0246 49.0550 49.3100 49.3836 49.4630 50.8877 51.7520 51.8201 52.3138 52.7343 53.2599 53.5769 53.9583 54.2234 56.4527 57.1895 59.8872 64.9622 67.2316 67.5619 67.7352 68.5814 68.9301 69.0498 69.1672 69.5229 69.7151 69.9437 72.5079 74.2820 74.6482 74.9731 75.2833 75.5718 76.0844 76.2552 79.6070 82.3298 88.2377 88.9283 89.0174 270.1174 687.4386 688.4941 689.3057 693.7229 694.8272 695.4397 696.3731 698.4202 890.7384 891.6522 899.6654 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699884 -0.401463 -0.391589 -0.391331 -0.817887 0.526415 0.523989 0.461441 0.462945 -0.899618 0.474160 -0.896249 0.486311 0.478221 0.484624 -0.915792 0.467235 -0.918096 0.459718 -0.912091 0.470986 0.461242 -0.865601 0.474952 0.473188 -0.916527 0.458792 0.462141 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3001 9.4015 9.3916 9.3913 8.8179 0.4736 0.4760 0.5386 0.5371 8.8996 0.5258 8.8962 0.5137 0.5218 0.5154 8.9158 0.5328 8.9181 0.5403 8.9121 0.5290 0.5388 8.8656 0.5250 0.5268 8.9165 0.5412 0.5379 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6999 -0.4015 -0.3916 -0.3913 -0.8179 0.5264 0.5240 0.4614 0.4629 -0.8996 0.4742 -0.8962 0.4863 0.4782 0.4846 -0.9158 0.4672 -0.9181 0.4597 -0.9121 0.4710 0.4612 -0.8656 0.4750 0.4732 -0.9165 0.4588 0.4621 3.6741 1.0000 1.0085 1.0088 1.8237 0.7435 0.7459 0.7737 0.8132 1.6756 0.7646 1.7183 0.7882 0.7959 0.7513 1.6365 0.8102 1.6261 0.7726 1.6369 0.7979 0.7771 1.6965 0.7614 0.7654 1.6256 0.7732 0.8136 3.6741 1.0000 1.0085 1.0088 1.8237 0.7435 0.7459 0.7737 0.8132 1.6756 0.7646 1.7183 0.7882 0.7959 0.7513 1.6365 0.8102 1.6261 0.7726 1.6369 0.7979 0.7771 1.6965 0.7614 0.7654 1.6256 0.7732 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9460 0.9632 0.9683 0.7357 0.5297 0.5016 0.2091 0.2392 0.7651 0.6460 0.1661 0.7534 0.6376 0.5901 0.7476 0.1220 0.1924 0.1575 0.6351 0.1746 0.7737 0.6749 0.7646 0.1594 0.7560 0.7543 0.7743 0.6540 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 11 12 11 14 11 20 12 15 13 22 15 16 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.010914097 -934.226028587559 -10.10765 10.06391 -0.04374 20.33342 -17.95743 2.37599 0.70801 -0.27601 0.43200 2.41534 6.13931 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9517,-1.7561,.1514;.6145,-.9689,-.9469;-.0175,-2.7248,.3575;2.2033,-2.3233,-.0192;1.0168,-.9017,1.4021;.1371,-.4248,1.6122;1.7421,-.1551,1.3689;.1306,1.934,-.3708;-3.0097,2.2908,-1.2682;2.7102,.9529,1.2817;2.1761,1.7557,1.273;-1.1364,.4021,1.7654;-.9088,1.2281,1.2479;3.0785,.8802,.3681;-1.3078,.6739,2.674;-.3984,2.4197,.2701;-1.196,2.7199,-.235;-2.6031,3.1623,-1.0445;-3.1781,3.5426,-.3737;-3.0129,-.9804,.3007;-2.395,-.4853,.8746;-2.4622,-1.6533,-.1115;3.5865,.5959,-1.2478;3.8912,-.3176,-1.2092;2.7448,.5371,-1.713;-3.653,.7651,-1.6715;-3.1292,.4842,-2.4281;-3.4202,.1281,-.9571; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 907.5322777480 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 2.101e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9517,-1.7561,.1514;.6145,-.9689,-.9469;-.0175,-2.7248,.3575;2.2033,-2.3233,-.0192;1.0168,-.9017,1.4021;.1371,-.4248,1.6122;1.7421,-.1551,1.3689;.1306,1.934,-.3708;-3.0097,2.2908,-1.2682;2.7102,.9529,1.2817;2.1761,1.7557,1.273;-1.1364,.4021,1.7654;-.9088,1.2281,1.2479;3.0785,.8802,.3681;-1.3078,.6739,2.674;-.3984,2.4197,.2701;-1.196,2.7199,-.235;-2.6031,3.1623,-1.0445;-3.1781,3.5426,-.3737;-3.0129,-.9804,.3007;-2.395,-.4853,.8746;-2.4622,-1.6533,-.1115;3.5865,.5959,-1.2478;3.8912,-.3176,-1.2092;2.7448,.5371,-1.713;-3.653,.7651,-1.6715;-3.1292,.4842,-2.4281;-3.4202,.1281,-.9571; 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 2022 GEPOL Volume 1288.9184 GEPOL Surface-area 990.9680 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30376930 907.53227775 -1841.83604705 -3102.10178167 1260.26573462 -0.08912931 -1862.86109652 928.55732722 2.00618857 56.000106779862 56.000106779862 112.000213559723 -59.257346650872 -5.079972896327 -64.337319547199 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6374 -681.6257 -681.6068 -531.2503 -530.7662 -530.6693 -530.6627 -530.2221 -530.1599 -530.0541 -530.0425 -192.2394 -35.6949 -34.4030 -34.3348 -31.5646 -30.8225 -30.6633 -30.3410 -30.2619 -30.2195 -29.8234 -29.6338 -17.6428 -17.3306 -16.5424 -16.3643 -16.2020 -16.0056 -15.9834 -15.9586 -15.9336 -15.7933 -15.3003 -15.0312 -13.6838 -13.2086 -13.0925 -13.0274 -12.7773 -12.6809 -12.4917 -12.2236 -12.1973 -12.0507 -11.9363 -11.7021 -11.5173 -11.3557 -10.5599 -10.5229 -10.3768 -10.1746 -10.0297 -9.9973 -9.8977 2.5991 3.4961 4.2937 4.2968 4.9879 5.2073 5.4328 6.4738 6.6464 7.0206 7.5197 7.8880 8.2538 8.4884 8.6576 8.8971 9.6678 9.8132 10.1606 10.4658 11.1881 13.1284 13.9190 15.0357 21.8103 22.3323 22.6232 22.9398 23.1236 23.3197 23.7233 24.2071 24.7703 25.0303 25.3082 25.4546 25.8971 26.4301 26.5521 26.6032 27.3460 27.4229 27.4348 27.8799 28.2553 28.5315 28.6702 29.3775 29.7295 30.2926 30.6483 31.1237 31.4107 31.4289 31.7723 31.8785 32.2259 32.4232 32.5517 32.7002 32.9403 33.0973 33.2297 33.4129 33.6826 34.0777 34.5382 34.9807 35.2095 35.7952 36.2192 36.3850 36.4590 36.7183 37.0765 37.3346 37.7114 38.2756 38.7798 40.9028 41.7584 45.1894 45.9715 46.1300 47.1032 47.4095 47.6134 47.6616 47.7849 47.9614 48.0485 48.2211 48.2494 48.2595 48.2979 48.3646 48.5593 48.6123 48.6526 48.6863 48.7274 48.8898 48.9272 49.0060 49.0242 49.3131 49.3840 49.4651 50.9046 51.7600 51.8392 52.3199 52.7335 53.2553 53.5869 53.9555 54.2411 56.4468 57.1915 59.9166 64.9645 67.2017 67.5208 67.7223 68.5284 68.8064 69.0071 69.1520 69.5096 69.6965 69.9404 72.5016 74.3008 74.5865 74.9718 75.2532 75.5702 76.0487 76.2689 79.6014 82.3443 88.2057 88.9030 88.9654 270.0897 687.4302 688.4962 689.2998 693.7184 694.8627 695.4300 696.3940 698.4146 890.6983 891.6352 899.6324 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701112 -0.402115 -0.392756 -0.392004 -0.816674 0.526492 0.524165 0.461640 0.463106 -0.900248 0.474346 -0.896588 0.486212 0.478390 0.484388 -0.916544 0.467664 -0.917677 0.459716 -0.911929 0.470917 0.461302 -0.865414 0.474949 0.473274 -0.916504 0.458656 0.462127 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2989 9.4021 9.3928 9.3920 8.8167 0.4735 0.4758 0.5384 0.5369 8.9002 0.5257 8.8966 0.5138 0.5216 0.5156 8.9165 0.5323 8.9177 0.5403 8.9119 0.5291 0.5387 8.8654 0.5251 0.5267 8.9165 0.5413 0.5379 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7011 -0.4021 -0.3928 -0.3920 -0.8167 0.5265 0.5242 0.4616 0.4631 -0.9002 0.4743 -0.8966 0.4862 0.4784 0.4844 -0.9165 0.4677 -0.9177 0.4597 -0.9119 0.4709 0.4613 -0.8654 0.4749 0.4733 -0.9165 0.4587 0.4621 3.6726 0.9993 1.0070 1.0081 1.8253 0.7436 0.7458 0.7739 0.8129 1.6748 0.7644 1.7177 0.7882 0.7954 0.7516 1.6354 0.8097 1.6268 0.7726 1.6370 0.7979 0.7772 1.6968 0.7614 0.7653 1.6255 0.7734 0.8136 3.6726 0.9993 1.0070 1.0081 1.8253 0.7436 0.7458 0.7739 0.8129 1.6748 0.7644 1.7177 0.7882 0.7954 0.7516 1.6354 0.8097 1.6268 0.7726 1.6370 0.7979 0.7772 1.6968 0.7614 0.7653 1.6255 0.7734 0.8136 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9449 0.9614 0.9676 0.7374 0.5293 0.5021 0.2096 0.2387 0.7647 0.6463 0.1656 0.7535 0.6372 0.5894 0.7478 0.1216 0.1931 0.1575 0.6339 0.1751 0.7738 0.6753 0.7644 0.1592 0.7561 0.7542 0.7745 0.6542 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 11 12 11 14 11 20 12 15 13 22 15 16 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.010918879 -934.226161768459 -10.05939 10.04307 -0.01632 20.27556 -17.90790 2.36766 0.74808 -0.32832 0.41976 2.40464 6.11210 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9447,-1.7483,.1451;.6061,-.9542,-.9488;-.0225,-2.7221,.3454;2.1969,-2.3146,-.0304;1.0088,-.9023,1.3996;.1299,-.4251,1.614;1.733,-.156,1.3692;.141,1.9397,-.3636;-3.0039,2.2856,-1.2714;2.707,.9492,1.2832;2.1805,1.7582,1.2748;-1.139,.4082,1.7725;-.9073,1.2324,1.2527;3.0738,.8749,.368;-1.3045,.6844,2.681;-.397,2.4206,.2774;-1.1955,2.7171,-.2289;-2.5954,3.1562,-1.0481;-3.1752,3.5357,-.38;-3.0105,-.9828,.3027;-2.3941,-.4864,.876;-2.46,-1.6567,-.1081;3.5877,.5954,-1.2454;3.9015,-.3154,-1.2135;2.7503,.5325,-1.7179;-3.6512,.7595,-1.6713;-3.131,.4712,-2.4275;-3.4193,.1243,-.9553; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 907.9293943716 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 2.103e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9447,-1.7483,.1451;.6061,-.9542,-.9488;-.0225,-2.7221,.3454;2.1969,-2.3146,-.0304;1.0088,-.9023,1.3996;.1299,-.4251,1.614;1.733,-.156,1.3692;.141,1.9397,-.3636;-3.0039,2.2856,-1.2714;2.707,.9492,1.2832;2.1805,1.7582,1.2748;-1.139,.4082,1.7725;-.9073,1.2324,1.2527;3.0738,.8749,.368;-1.3045,.6844,2.681;-.397,2.4206,.2774;-1.1955,2.7171,-.2289;-2.5954,3.1562,-1.0481;-3.1752,3.5357,-.38;-3.0105,-.9828,.3027;-2.3941,-.4864,.876;-2.46,-1.6567,-.1081;3.5877,.5954,-1.2454;3.9015,-.3154,-1.2135;2.7503,.5325,-1.7179;-3.6512,.7595,-1.6713;-3.131,.4712,-2.4275;-3.4193,.1243,-.9553; 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 2019 GEPOL Volume 1289.2591 GEPOL Surface-area 991.1236 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30384648 907.92939437 -1842.23324086 -3102.92359260 1260.69035174 -0.08889525 -1862.84641432 928.54256784 2.00620465 56.000109989310 56.000109989310 112.000219978620 -59.255575041261 -5.079840431942 -64.335415473203 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6342 -681.6236 -681.6081 -531.2615 -530.7589 -530.6717 -530.6570 -530.2157 -530.1622 -530.0625 -530.0424 -192.2456 -35.6861 -34.3925 -34.3315 -31.5744 -30.8129 -30.6607 -30.3367 -30.2595 -30.2155 -29.8168 -29.6337 -17.6518 -17.3363 -16.5283 -16.3434 -16.2005 -16.0045 -15.9849 -15.9536 -15.9254 -15.7875 -15.2979 -15.0209 -13.6835 -13.2087 -13.0970 -13.0327 -12.7723 -12.6797 -12.4841 -12.2175 -12.1963 -12.0541 -11.9335 -11.7019 -11.5157 -11.3604 -10.5581 -10.5202 -10.3770 -10.1680 -10.0313 -9.9988 -9.8997 2.5981 3.4952 4.2873 4.2951 4.9817 5.2083 5.4315 6.4643 6.6432 7.0201 7.5181 7.8865 8.2424 8.4850 8.6536 8.9018 9.6639 9.8136 10.1672 10.4583 11.2083 13.1176 13.8959 15.0136 21.8086 22.3254 22.6074 22.9408 23.1158 23.3221 23.7196 24.2053 24.7687 25.0355 25.3083 25.4535 25.8708 26.4337 26.5606 26.6083 27.3588 27.4194 27.4450 27.8881 28.2477 28.5454 28.6799 29.3803 29.7188 30.2988 30.6603 31.1186 31.4077 31.4238 31.7672 31.8958 32.2175 32.4173 32.5518 32.6922 32.9376 33.0972 33.2439 33.4180 33.6831 34.0771 34.5252 34.9882 35.2106 35.7893 36.2185 36.3746 36.4446 36.7384 37.0559 37.3349 37.7131 38.2651 38.8051 40.8945 41.7490 45.1796 45.9465 46.1297 47.1036 47.4077 47.6133 47.6572 47.7917 47.9683 48.0485 48.2230 48.2470 48.2583 48.2987 48.3654 48.5553 48.6085 48.6468 48.6827 48.7267 48.8873 48.9202 48.9800 49.0169 49.3142 49.3842 49.4697 50.9078 51.7660 51.8448 52.3271 52.7365 53.2573 53.5952 53.9648 54.2466 56.4465 57.2004 59.9566 64.9660 67.1725 67.5012 67.7115 68.5234 68.7500 68.9849 69.1388 69.4966 69.6831 69.9488 72.4919 74.2931 74.5701 74.9886 75.2326 75.5580 76.0773 76.3165 79.5797 82.3675 88.1791 88.8744 88.9385 270.0742 687.4252 688.5020 689.3012 693.7348 694.8722 695.4306 696.4229 698.4066 890.6692 891.6241 899.6064 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701878 -0.402615 -0.393776 -0.392544 -0.815560 0.526566 0.524302 0.461520 0.463104 -0.900503 0.474187 -0.897055 0.486195 0.478429 0.484124 -0.916395 0.467895 -0.917269 0.459704 -0.911687 0.470861 0.461373 -0.865303 0.474953 0.473410 -0.916530 0.458567 0.462169 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2981 9.4026 9.3938 9.3925 8.8156 0.4734 0.4757 0.5385 0.5369 8.9005 0.5258 8.8971 0.5138 0.5216 0.5159 8.9164 0.5321 8.9173 0.5403 8.9117 0.5291 0.5386 8.8653 0.5250 0.5266 8.9165 0.5414 0.5378 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7019 -0.4026 -0.3938 -0.3925 -0.8156 0.5266 0.5243 0.4615 0.4631 -0.9005 0.4742 -0.8971 0.4862 0.4784 0.4841 -0.9164 0.4679 -0.9173 0.4597 -0.9117 0.4709 0.4614 -0.8653 0.4750 0.4734 -0.9165 0.4586 0.4622 3.6717 0.9988 1.0057 1.0074 1.8268 0.7437 0.7457 0.7743 0.8128 1.6743 0.7644 1.7169 0.7881 0.7952 0.7518 1.6354 0.8094 1.6277 0.7725 1.6372 0.7980 0.7774 1.6970 0.7613 0.7652 1.6255 0.7735 0.8135 3.6717 0.9988 1.0057 1.0074 1.8268 0.7437 0.7457 0.7743 0.8128 1.6743 0.7644 1.7169 0.7881 0.7952 0.7518 1.6354 0.8094 1.6277 0.7725 1.6372 0.7980 0.7774 1.6970 0.7613 0.7652 1.6255 0.7735 0.8135 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9441 0.9597 0.9670 0.7392 0.5286 0.5026 0.2103 0.2381 0.7646 0.6466 0.1654 0.7537 0.6369 0.5885 0.7481 0.1209 0.1940 0.1575 0.6332 0.1754 0.7739 0.6759 0.7641 0.1591 0.7562 0.7541 0.7746 0.6543 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 11 12 11 14 11 20 12 15 13 22 15 16 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.010925418 -934.226209334538 -9.98875 9.99293 0.00418 20.20475 -17.84063 2.36412 0.80891 -0.39030 0.41862 2.40090 6.10260 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9313,-1.736,.1347;.5885,-.9329,-.952;-.0317,-2.7173,.328;2.1849,-2.2984,-.0489;.9949,-.9016,1.3945;.1171,-.4241,1.6156;1.7175,-.1552,1.3664;.1582,1.9468,-.3455;-2.992,2.2754,-1.277;2.7022,.9442,1.2838;2.1858,1.76,1.2745;-1.1436,.4173,1.783;-.9056,1.2391,1.26;3.069,.867,.3681;-1.2992,.6989,2.6918;-.3926,2.4217,.2903;-1.189,2.7116,-.2242;-2.5826,3.1453,-1.0523;-3.1695,3.5234,-.389;-3.0077,-.9873,.307;-2.395,-.4875,.8803;-2.4551,-1.661,-.1014;3.591,.5968,-1.2423;3.9188,-.3095,-1.2184;2.7596,.5267,-1.7245;-3.6488,.7497,-1.6711;-3.1342,.4516,-2.4276;-3.4175,.1169,-.9529; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 908.7024442592 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 2.102e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9313,-1.736,.1347;.5885,-.9329,-.952;-.0317,-2.7173,.328;2.1849,-2.2984,-.0489;.9949,-.9016,1.3945;.1171,-.4241,1.6156;1.7175,-.1552,1.3664;.1582,1.9468,-.3455;-2.992,2.2754,-1.277;2.7022,.9442,1.2838;2.1858,1.76,1.2745;-1.1436,.4173,1.783;-.9056,1.2391,1.26;3.069,.867,.3681;-1.2992,.6989,2.6918;-.3926,2.4217,.2903;-1.189,2.7116,-.2242;-2.5826,3.1453,-1.0523;-3.1695,3.5234,-.389;-3.0077,-.9873,.307;-2.395,-.4875,.8803;-2.4551,-1.661,-.1014;3.591,.5968,-1.2423;3.9188,-.3095,-1.2184;2.7596,.5267,-1.7245;-3.6488,.7497,-1.6711;-3.1342,.4516,-2.4276;-3.4175,.1169,-.9529; 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 2015 GEPOL Volume 1289.5655 GEPOL Surface-area 991.3623 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30393414 908.70244426 -1843.00637840 -3104.49535530 1261.48897690 -0.08862934 -1862.83783281 928.53389866 2.00621414 56.000112866405 56.000112866405 112.000225732809 -59.254517238364 -5.079796157055 -64.334313395419 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6315 -681.6203 -681.6084 -531.2716 -530.7494 -530.6746 -530.6485 -530.2154 -530.1671 -530.0711 -530.0430 -192.2493 -35.6774 -34.3816 -34.3282 -31.5858 -30.8050 -30.6589 -30.3342 -30.2589 -30.2159 -29.8149 -29.6364 -17.6621 -17.3409 -16.5122 -16.3284 -16.1977 -16.0070 -15.9894 -15.9531 -15.9157 -15.7813 -15.2959 -15.0099 -13.6858 -13.2108 -13.1034 -13.0403 -12.7672 -12.6793 -12.4743 -12.2144 -12.1962 -12.0582 -11.9303 -11.7013 -11.5138 -11.3644 -10.5546 -10.5177 -10.3782 -10.1662 -10.0347 -10.0011 -9.9028 2.6005 3.4937 4.2798 4.2949 4.9761 5.2258 5.4315 6.4586 6.6437 7.0196 7.5165 7.8890 8.2342 8.4869 8.6488 8.9111 9.6561 9.8173 10.1724 10.4557 11.2371 13.1111 13.8749 14.9968 21.8096 22.3178 22.5845 22.9430 23.1083 23.3286 23.7173 24.2045 24.7731 25.0389 25.3154 25.4526 25.8461 26.4390 26.5723 26.6122 27.3770 27.4137 27.4583 27.8972 28.2425 28.5644 28.6915 29.3762 29.7029 30.3071 30.6752 31.1105 31.3905 31.4307 31.7671 31.9139 32.2055 32.4073 32.5467 32.6911 32.9373 33.0958 33.2695 33.4307 33.6905 34.0763 34.5117 35.0049 35.2293 35.7871 36.2088 36.3627 36.4295 36.7761 37.0340 37.3499 37.7190 38.2420 38.8578 40.8840 41.7414 45.1761 45.9194 46.1308 47.1059 47.4041 47.6130 47.6536 47.7991 47.9728 48.0487 48.2141 48.2439 48.2583 48.3020 48.3648 48.5517 48.6066 48.6429 48.6768 48.7279 48.8836 48.9114 48.9593 49.0160 49.3168 49.3840 49.4736 50.9029 51.7760 51.8506 52.3379 52.7420 53.2564 53.6105 53.9803 54.2547 56.4537 57.2183 60.0129 64.9672 67.1462 67.4948 67.6970 68.5397 68.7592 68.9436 69.1279 69.4838 69.6738 69.9691 72.4849 74.2691 74.5770 75.0303 75.1993 75.5475 76.0828 76.4046 79.5552 82.4057 88.1591 88.8352 88.9285 270.0672 687.4197 688.5061 689.3077 693.7606 694.8685 695.4280 696.4674 698.4147 890.6444 891.6193 899.5883 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.702342 -0.403069 -0.394871 -0.393065 -0.814297 0.526633 0.524380 0.461576 0.463069 -0.900811 0.474056 -0.897759 0.486220 0.478494 0.483798 -0.916322 0.468280 -0.916774 0.459716 -0.911347 0.470793 0.461485 -0.865200 0.474932 0.473635 -0.916548 0.458476 0.462177 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2977 9.4031 9.3949 9.3931 8.8143 0.4734 0.4756 0.5384 0.5369 8.9008 0.5259 8.8978 0.5138 0.5215 0.5162 8.9163 0.5317 8.9168 0.5403 8.9113 0.5292 0.5385 8.8652 0.5251 0.5264 8.9165 0.5415 0.5378 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7023 -0.4031 -0.3949 -0.3931 -0.8143 0.5266 0.5244 0.4616 0.4631 -0.9008 0.4741 -0.8978 0.4862 0.4785 0.4838 -0.9163 0.4683 -0.9168 0.4597 -0.9113 0.4708 0.4615 -0.8652 0.4749 0.4736 -0.9165 0.4585 0.4622 3.6713 0.9982 1.0044 1.0067 1.8284 0.7437 0.7457 0.7745 0.8128 1.6739 0.7645 1.7158 0.7879 0.7951 0.7521 1.6357 0.8089 1.6285 0.7725 1.6377 0.7980 0.7777 1.6972 0.7613 0.7648 1.6255 0.7736 0.8135 3.6713 0.9982 1.0044 1.0067 1.8284 0.7437 0.7457 0.7745 0.8128 1.6739 0.7645 1.7158 0.7879 0.7951 0.7521 1.6357 0.8089 1.6285 0.7725 1.6377 0.7980 0.7777 1.6972 0.7613 0.7648 1.6255 0.7736 0.8135 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9434 0.9576 0.9665 0.7414 0.5274 0.5033 0.2116 0.2374 0.7642 0.6471 0.1651 0.7540 0.6366 0.5870 0.7484 0.1199 0.1953 0.1575 0.6323 0.1757 0.7740 0.6769 0.7634 0.1589 0.7564 0.7541 0.7748 0.6545 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 11 12 11 14 11 20 12 15 13 22 15 16 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.010939986 -934.226237547128 -9.85261 9.89652 0.04391 20.08833 -17.73297 2.35536 0.90390 -0.48921 0.41469 2.39199 6.07996 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9207,-1.7281,.128;.574,-.9183,-.9524;-.04,-2.7128,.3171;2.1749,-2.2873,-.0623;.9864,-.9022,1.3923;.1104,-.422,1.6173;1.7113,-.1582,1.3659;.1649,1.9542,-.3329;-2.9822,2.2651,-1.2795;2.7,.9397,1.2825;2.1873,1.7572,1.2739;-1.1456,.4226,1.788;-.9043,1.2436,1.2636;3.0671,.8627,.367;-1.2961,.7057,2.6972;-.3901,2.426,.2995;-1.185,2.713,-.2189;-2.5742,3.1362,-1.0568;-3.1637,3.5154,-.3967;-3.0065,-.9903,.3108;-2.3973,-.488,.8852;-2.4508,-1.6628,-.0953;3.5958,.5989,-1.2418;3.9305,-.3047,-1.2202;2.767,.5246,-1.7277;-3.6473,.7418,-1.6718;-3.136,.4392,-2.4287;-3.4165,.1103,-.9524; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 909.2344705998 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 2.103e-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 0.013 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9207,-1.7281,.128;.574,-.9183,-.9524;-.04,-2.7128,.3171;2.1749,-2.2873,-.0623;.9864,-.9022,1.3923;.1104,-.422,1.6173;1.7113,-.1582,1.3659;.1649,1.9542,-.3329;-2.9822,2.2651,-1.2795;2.7,.9397,1.2825;2.1873,1.7572,1.2739;-1.1456,.4226,1.788;-.9043,1.2436,1.2636;3.0671,.8627,.367;-1.2961,.7057,2.6972;-.3901,2.426,.2995;-1.185,2.713,-.2189;-2.5742,3.1362,-1.0568;-3.1637,3.5154,-.3967;-3.0065,-.9903,.3108;-2.3973,-.488,.8852;-2.4508,-1.6628,-.0953;3.5958,.5989,-1.2418;3.9305,-.3047,-1.2202;2.767,.5246,-1.7277;-3.6473,.7418,-1.6718;-3.136,.4392,-2.4287;-3.4165,.1103,-.9524; 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 2010 GEPOL Volume 1289.5747 GEPOL Surface-area 991.4063 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30400188 909.23447060 -1843.53847248 -3105.56351248 1262.02504000 -0.08845806 -1862.84011797 928.53611609 2.00621181 56.000110394975 56.000110394975 112.000220789951 -59.254929556198 -5.079872737990 -64.334802294188 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 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-10.0001 -9.9057 2.6056 3.4948 4.2774 4.2972 4.9772 5.2441 5.4336 6.4588 6.6479 7.0195 7.5154 7.8939 8.2372 8.4916 8.6494 8.9188 9.6538 9.8179 10.1763 10.4534 11.2489 13.1129 13.8743 14.9985 21.8122 22.3179 22.5805 22.9449 23.1020 23.3310 23.7121 24.2062 24.7785 25.0402 25.3210 25.4541 25.8415 26.4451 26.5784 26.6121 27.3817 27.4104 27.4650 27.8959 28.2498 28.5722 28.6966 29.3683 29.6982 30.3096 30.6854 31.1112 31.3808 31.4347 31.7689 31.9201 32.2019 32.3984 32.5395 32.6957 32.9412 33.0980 33.2782 33.4388 33.6955 34.0751 34.5132 35.0150 35.2489 35.7902 36.1992 36.3568 36.4233 36.8076 37.0303 37.3598 37.7323 38.2219 38.9141 40.8782 41.7442 45.1837 45.9125 46.1275 47.1116 47.4070 47.6109 47.6553 47.8019 47.9766 48.0493 48.2070 48.2411 48.2548 48.3049 48.3635 48.5549 48.6077 48.6467 48.6744 48.7293 48.8840 48.9075 48.9580 49.0136 49.3188 49.3836 49.4743 50.8908 51.7776 51.8472 52.3484 52.7507 53.2578 53.6194 53.9942 54.2500 56.4587 57.2293 60.0351 64.9739 67.1421 67.5134 67.6889 68.5613 68.7887 68.9388 69.1276 69.4786 69.6738 69.9834 72.4928 74.2450 74.5995 75.0561 75.1949 75.5342 76.1184 76.4442 79.5344 82.4225 88.1666 88.8318 88.9302 270.0760 687.4193 688.5073 689.3163 693.7809 694.8571 695.4344 696.4920 698.4078 890.6461 891.6261 899.5953 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.702120 -0.403064 -0.395000 -0.393109 -0.814172 0.526616 0.524481 0.461549 0.463018 -0.900819 0.473923 -0.897793 0.486195 0.478450 0.483614 -0.916236 0.468486 -0.916616 0.459746 -0.911306 0.470756 0.461561 -0.865219 0.474887 0.473781 -0.916504 0.458457 0.462200 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2979 9.4031 9.3950 9.3931 8.8142 0.4734 0.4755 0.5385 0.5370 8.9008 0.5261 8.8978 0.5138 0.5216 0.5164 8.9162 0.5315 8.9166 0.5403 8.9113 0.5292 0.5384 8.8652 0.5251 0.5262 8.9165 0.5415 0.5378 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7021 -0.4031 -0.3950 -0.3931 -0.8142 0.5266 0.5245 0.4615 0.4630 -0.9008 0.4739 -0.8978 0.4862 0.4784 0.4836 -0.9162 0.4685 -0.9166 0.4597 -0.9113 0.4708 0.4616 -0.8652 0.4749 0.4738 -0.9165 0.4585 0.4622 3.6716 0.9982 1.0044 1.0066 1.8286 0.7437 0.7456 0.7746 0.8129 1.6738 0.7646 1.7157 0.7879 0.7951 0.7523 1.6360 0.8087 1.6288 0.7724 1.6378 0.7980 0.7779 1.6972 0.7613 0.7646 1.6256 0.7736 0.8134 3.6716 0.9982 1.0044 1.0066 1.8286 0.7437 0.7456 0.7746 0.8129 1.6738 0.7646 1.7157 0.7879 0.7951 0.7523 1.6360 0.8087 1.6288 0.7724 1.6378 0.7980 0.7779 1.6972 0.7613 0.7646 1.6256 0.7736 0.8134 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9435 0.9570 0.9665 0.7420 0.5265 0.5038 0.2125 0.2369 0.7640 0.6472 0.1651 0.7541 0.6367 0.5863 0.7486 0.1194 0.1960 0.1575 0.6319 0.1759 0.7739 0.6774 0.7629 0.1588 0.7565 0.7541 0.7748 0.6546 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 11 12 11 14 11 20 12 15 13 22 15 16 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.010948344 -934.226258054990 -9.74557 9.81519 0.06962 20.00805 -17.66102 2.34704 0.97240 -0.54881 0.42359 2.38597 6.06466 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9128,-1.7244,.1242;.5646,-.9121,-.9529;-.0482,-2.7082,.3123;2.1665,-2.2824,-.069;.9817,-.9019,1.391;.1071,-.4183,1.6163;1.7102,-.1614,1.3645;.1686,1.9625,-.322;-2.9774,2.258,-1.2842;2.7001,.9359,1.2801;2.1859,1.7514,1.2716;-1.1458,.4256,1.7891;-.9047,1.2482,1.2671;3.0691,.8602,.3659;-1.296,.7051,2.6993;-.3891,2.4324,.3068;-1.1821,2.7161,-.2163;-2.5699,3.1289,-1.0598;-3.1591,3.5091,-.4006;-3.0062,-.992,.315;-2.3985,-.4883,.8898;-2.4486,-1.6639,-.0893;3.6021,.6013,-1.2436;3.9352,-.3022,-1.2209;2.7727,.5284,-1.728;-3.6464,.7352,-1.6729;-3.1352,.4332,-2.4298;-3.4147,.1046,-.9527; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 909.5232295963 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 2.102e-02 Time for diagonalization 0.014 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9128,-1.7244,.1242;.5646,-.9121,-.9529;-.0482,-2.7082,.3123;2.1665,-2.2824,-.069;.9817,-.9019,1.391;.1071,-.4183,1.6163;1.7102,-.1614,1.3645;.1686,1.9625,-.322;-2.9774,2.258,-1.2842;2.7001,.9359,1.2801;2.1859,1.7514,1.2716;-1.1458,.4256,1.7891;-.9047,1.2482,1.2671;3.0691,.8602,.3659;-1.296,.7051,2.6993;-.3891,2.4324,.3068;-1.1821,2.7161,-.2163;-2.5699,3.1289,-1.0598;-3.1591,3.5091,-.4006;-3.0062,-.992,.315;-2.3985,-.4883,.8898;-2.4486,-1.6639,-.0893;3.6021,.6013,-1.2436;3.9352,-.3022,-1.2209;2.7727,.5284,-1.728;-3.6464,.7352,-1.6729;-3.1352,.4332,-2.4298;-3.4147,.1046,-.9527; 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 2009 GEPOL Volume 1289.4012 GEPOL Surface-area 991.4426 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30405525 909.52322960 -1843.82728484 -3106.13283146 1262.30554662 -0.08846290 -1862.85427876 928.55022351 2.00619658 56.000107417906 56.000107417906 112.000214835813 -59.256611683228 -5.080047580978 -64.336659264205 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 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68.8268 68.9369 69.1472 69.4878 69.6858 69.9992 72.5158 74.2277 74.6175 75.0656 75.1966 75.5422 76.1534 76.4575 79.5536 82.4275 88.1901 88.8628 88.9412 270.0972 687.4214 688.5075 689.3250 693.7856 694.8527 695.4329 696.4948 698.4214 890.6674 891.6361 899.6166 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701091 -0.402604 -0.394560 -0.392866 -0.814374 0.526628 0.524451 0.461575 0.463012 -0.900888 0.474021 -0.897942 0.486351 0.478351 0.483706 -0.916312 0.468597 -0.916647 0.459845 -0.911201 0.470737 0.461490 -0.865298 0.474855 0.473809 -0.916511 0.458507 0.462175 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2989 9.4026 9.3946 9.3929 8.8144 0.4734 0.4755 0.5384 0.5370 8.9009 0.5260 8.8979 0.5136 0.5216 0.5163 8.9163 0.5314 8.9166 0.5402 8.9112 0.5293 0.5385 8.8653 0.5251 0.5262 8.9165 0.5415 0.5378 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7011 -0.4026 -0.3946 -0.3929 -0.8144 0.5266 0.5245 0.4616 0.4630 -0.9009 0.4740 -0.8979 0.4864 0.4784 0.4837 -0.9163 0.4686 -0.9166 0.4598 -0.9112 0.4707 0.4615 -0.8653 0.4749 0.4738 -0.9165 0.4585 0.4622 3.6729 0.9987 1.0050 1.0068 1.8283 0.7436 0.7456 0.7745 0.8130 1.6736 0.7645 1.7155 0.7878 0.7954 0.7522 1.6360 0.8086 1.6288 0.7723 1.6379 0.7979 0.7781 1.6970 0.7613 0.7645 1.6256 0.7736 0.8134 3.6729 0.9987 1.0050 1.0068 1.8283 0.7436 0.7456 0.7745 0.8130 1.6736 0.7645 1.7155 0.7878 0.7954 0.7522 1.6360 0.8086 1.6288 0.7723 1.6379 0.7979 0.7781 1.6970 0.7613 0.7645 1.6256 0.7736 0.8134 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9444 0.9571 0.9668 0.7419 0.5258 0.5043 0.2130 0.2364 0.7639 0.6472 0.1652 0.7540 0.6369 0.5859 0.7485 0.1191 0.1962 0.1575 0.6318 0.1760 0.7738 0.6777 0.7627 0.1588 0.7566 0.7542 0.7747 0.6546 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 11 12 11 14 11 20 12 15 13 22 15 16 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.010950992 -934.226281524612 -9.66781 9.75000 0.08219 19.96703 -17.62420 2.34283 1.00948 -0.57762 0.43186 2.38372 6.05894 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8828,-1.7078,.1079;.5278,-.8814,-.9544;-.0767,-2.6933,.2876;2.136,-2.2602,-.0997;.96,-.9023,1.3859;.0895,-.4094,1.6147;1.6981,-.1714,1.3618;.1948,1.9993,-.2779;-2.956,2.2289,-1.294;2.6979,.9196,1.2748;2.1878,1.7367,1.2692;-1.1496,.4381,1.798;-.9063,1.2637,1.2805;3.0716,.8467,.3636;-1.2921,.7098,2.7116;-.3875,2.4549,.3369;-1.1727,2.7212,-.2083;-2.5519,3.1025,-1.0738;-3.1442,3.4903,-.4226;-3.0043,-.9991,.3296;-2.4043,-.4863,.9048;-2.4374,-1.6693,-.0647;3.6175,.6108,-1.2468;3.9654,-.2876,-1.2316;2.7926,.5311,-1.7379;-3.6394,.7111,-1.677;-3.134,.4012,-2.4347;-3.4109,.0836,-.9529; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 910.5678498623 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 2.098e-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 0.009 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8828,-1.7078,.1079;.5278,-.8814,-.9544;-.0767,-2.6933,.2876;2.136,-2.2602,-.0997;.96,-.9023,1.3859;.0895,-.4094,1.6147;1.6981,-.1714,1.3618;.1948,1.9993,-.2779;-2.956,2.2289,-1.294;2.6979,.9196,1.2748;2.1878,1.7367,1.2692;-1.1496,.4381,1.798;-.9063,1.2637,1.2805;3.0716,.8467,.3636;-1.2921,.7098,2.7116;-.3875,2.4549,.3369;-1.1727,2.7212,-.2083;-2.5519,3.1025,-1.0738;-3.1442,3.4903,-.4226;-3.0043,-.9991,.3296;-2.4043,-.4863,.9048;-2.4374,-1.6693,-.0647;3.6175,.6108,-1.2468;3.9654,-.2876,-1.2316;2.7926,.5311,-1.7379;-3.6394,.7111,-1.677;-3.134,.4012,-2.4347;-3.4109,.0836,-.9529; 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 2023 GEPOL Volume 1289.3268 GEPOL Surface-area 991.7836 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30418765 910.56784986 -1844.87203752 -3108.25019917 1263.37816165 -0.08837672 -1862.86145318 928.55726552 2.00618909 56.000092712908 56.000092712908 112.000185425816 -59.257624486499 -5.080277848093 -64.337902334592 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6409 -681.6162 -681.6029 -531.2595 -530.7452 -530.6715 -530.6249 -530.2088 -530.1776 -530.0714 -530.0465 -192.2281 -35.6925 -34.3958 -34.3360 -31.5707 -30.8099 -30.6598 -30.3414 -30.2652 -30.2258 -29.8270 -29.6452 -17.6466 -17.3341 -16.5161 -16.3507 -16.2086 -16.0181 -15.9845 -15.9735 -15.9154 -15.7999 -15.3027 -15.0231 -13.7041 -13.2166 -13.1082 -13.0421 -12.7695 -12.6828 -12.4640 -12.2210 -12.2059 -12.0563 -11.9320 -11.6901 -11.5162 -11.3611 -10.5510 -10.5098 -10.3793 -10.1751 -10.0395 -9.9997 -9.9092 2.6157 3.4961 4.2618 4.3071 4.9766 5.3172 5.4428 6.4572 6.6816 7.0208 7.5161 7.8962 8.2555 8.5114 8.6675 8.9262 9.6583 9.8433 10.1904 10.4742 11.2415 13.1317 13.9091 15.0495 21.8210 22.3441 22.5908 22.9463 23.1083 23.3539 23.7005 24.2093 24.7948 25.0375 25.3314 25.4547 25.8291 26.4427 26.5693 26.6141 27.3517 27.4153 27.4581 27.8775 28.2800 28.5677 28.6883 29.3274 29.6921 30.3094 30.7134 31.1179 31.3603 31.4448 31.7874 31.9257 32.1993 32.3719 32.5096 32.7133 32.9467 33.0879 33.2811 33.4387 33.7101 34.0623 34.5320 35.0321 35.2796 35.7799 36.1405 36.3163 36.4154 36.9106 37.0403 37.3320 37.7609 38.1454 39.1394 40.8811 41.7782 45.2179 45.9544 46.1079 47.1407 47.4246 47.6055 47.6740 47.8093 47.9816 48.0455 48.2006 48.2381 48.2525 48.3116 48.3690 48.5737 48.6230 48.6665 48.7032 48.7320 48.8934 48.9124 48.9992 49.0142 49.3317 49.3922 49.4737 50.8837 51.7718 51.8341 52.3766 52.7795 53.2604 53.6557 54.0301 54.2300 56.4737 57.2543 60.0304 64.9781 67.1676 67.6077 67.6867 68.5801 68.8651 68.9466 69.1842 69.4845 69.6937 70.0358 72.5189 74.1720 74.6707 75.1157 75.2177 75.5303 76.1608 76.5292 79.5947 82.4408 88.2318 88.9077 88.9714 270.1317 687.4124 688.5040 689.3451 693.8146 694.8329 695.4400 696.5262 698.4545 890.7071 891.6598 899.6597 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699537 -0.401805 -0.393783 -0.392523 -0.815646 0.526820 0.524429 0.461777 0.463079 -0.900957 0.474249 -0.898125 0.486592 0.478210 0.483872 -0.916700 0.468890 -0.916596 0.460069 -0.911162 0.470602 0.461350 -0.865500 0.474811 0.474065 -0.916459 0.458711 0.462191 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3005 9.4018 9.3938 9.3925 8.8156 0.4732 0.4756 0.5382 0.5369 8.9010 0.5258 8.8981 0.5134 0.5218 0.5161 8.9167 0.5311 8.9166 0.5399 8.9112 0.5294 0.5386 8.8655 0.5252 0.5259 8.9165 0.5413 0.5378 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6995 -0.4018 -0.3938 -0.3925 -0.8156 0.5268 0.5244 0.4618 0.4631 -0.9010 0.4742 -0.8981 0.4866 0.4782 0.4839 -0.9167 0.4689 -0.9166 0.4601 -0.9112 0.4706 0.4614 -0.8655 0.4748 0.4741 -0.9165 0.4587 0.4622 3.6751 0.9995 1.0064 1.0071 1.8269 0.7430 0.7455 0.7743 0.8132 1.6734 0.7642 1.7153 0.7877 0.7957 0.7521 1.6358 0.8080 1.6289 0.7720 1.6382 0.7978 0.7792 1.6965 0.7611 0.7639 1.6258 0.7734 0.8133 3.6751 0.9995 1.0064 1.0071 1.8269 0.7430 0.7455 0.7743 0.8132 1.6734 0.7642 1.7153 0.7877 0.7957 0.7521 1.6358 0.8080 1.6289 0.7720 1.6382 0.7978 0.7792 1.6965 0.7611 0.7639 1.6258 0.7734 0.8133 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9463 0.9564 0.9675 0.7414 0.5230 0.5059 0.2152 0.2347 0.7634 0.6469 0.1656 0.7538 0.6375 0.5845 0.7483 0.1180 0.1975 0.1572 0.6310 0.1765 0.7734 0.6787 0.7613 0.1585 0.7570 0.7545 0.7745 0.6548 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 11 12 11 14 11 20 12 15 13 22 15 16 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.010958797 -934.226296693940 -9.35618 9.51750 0.16132 19.78940 -17.46574 2.32366 1.16942 -0.71639 0.45303 2.37290 6.03142 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8794,-1.706,.1057;.5243,-.8765,-.9543;-.0809,-2.6912,.2845;2.1318,-2.2597,-.1043;.9581,-.9024,1.385;.0881,-.4085,1.6147;1.6964,-.1721,1.3608;.2013,2.0081,-.2699;-2.955,2.2262,-1.2967;2.6986,.9169,1.2746;2.1899,1.7355,1.2714;-1.1506,.4388,1.7992;-.9064,1.2659,1.2845;3.0712,.8455,.3625;-1.2924,.7079,2.7138;-.3891,2.4588,.3427;-1.1735,2.7203,-.206;-2.5494,3.0991,-1.0767;-3.1445,3.4901,-.4295;-3.0041,-1,.3314;-2.4056,-.4844,.9054;-2.4357,-1.6716,-.0586;3.6184,.611,-1.2482;3.9679,-.2867,-1.2354;2.7938,.5311,-1.7397;-3.637,.7076,-1.6777;-3.1327,.3961,-2.4355;-3.4076,.0815,-.9529; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 910.6150273167 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 2.098e-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 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8794,-1.706,.1057;.5243,-.8765,-.9543;-.0809,-2.6912,.2845;2.1318,-2.2597,-.1043;.9581,-.9024,1.385;.0881,-.4085,1.6147;1.6964,-.1721,1.3608;.2013,2.0081,-.2699;-2.955,2.2262,-1.2967;2.6986,.9169,1.2746;2.1899,1.7355,1.2714;-1.1506,.4388,1.7992;-.9064,1.2659,1.2845;3.0712,.8455,.3625;-1.2924,.7079,2.7138;-.3891,2.4588,.3427;-1.1735,2.7203,-.206;-2.5494,3.0991,-1.0767;-3.1445,3.4901,-.4295;-3.0041,-1,.3314;-2.4056,-.4844,.9054;-2.4357,-1.6716,-.0586;3.6184,.611,-1.2482;3.9679,-.2867,-1.2354;2.7938,.5311,-1.7397;-3.637,.7076,-1.6777;-3.1327,.3961,-2.4355;-3.4076,.0815,-.9529; 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 2027 GEPOL Volume 1289.4490 GEPOL Surface-area 991.8645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.30421385 910.61502732 -1844.91924117 -3108.35626872 1263.43702755 -0.08841589 -1862.85455760 928.55034375 2.00619662 56.000091160666 56.000091160666 112.000182321332 -59.256848178969 -5.080226028783 -64.337074207751 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6472 -681.6158 -681.6035 -531.2536 -530.7465 -530.6668 -530.6303 -530.2018 -530.1782 -530.0731 -530.0455 -192.2322 -35.6920 -34.3959 -34.3367 -31.5693 -30.8072 -30.6573 -30.3394 -30.2632 -30.2225 -29.8230 -29.6423 -17.6454 -17.3324 -16.5153 -16.3451 -16.2072 -16.0153 -15.9839 -15.9713 -15.9118 -15.7985 -15.3035 -15.0227 -13.7044 -13.2166 -13.1098 -13.0417 -12.7695 -12.6834 -12.4631 -12.2173 -12.2062 -12.0567 -11.9318 -11.6869 -11.5177 -11.3595 -10.5516 -10.5085 -10.3794 -10.1705 -10.0390 -9.9995 -9.9089 2.6142 3.4964 4.2577 4.3064 4.9729 5.3217 5.4418 6.4536 6.6823 7.0200 7.5150 7.8926 8.2535 8.5083 8.6715 8.9261 9.6625 9.8453 10.1962 10.4745 11.2376 13.1261 13.9031 15.0424 21.8256 22.3478 22.5891 22.9490 23.1111 23.3594 23.7025 24.2051 24.7942 25.0382 25.3292 25.4514 25.8173 26.4376 26.5694 26.6178 27.3492 27.4193 27.4590 27.8771 28.2781 28.5657 28.6875 29.3253 29.6902 30.3100 30.7243 31.1163 31.3664 31.4490 31.7883 31.9350 32.1978 32.3703 32.5086 32.7126 32.9420 33.0829 33.2777 33.4353 33.7113 34.0610 34.5256 35.0289 35.2650 35.7704 36.1352 36.3009 36.4115 36.9200 37.0365 37.3168 37.7570 38.1330 39.1729 40.8830 41.7722 45.2191 45.9419 46.1036 47.1407 47.4243 47.6033 47.6766 47.8118 47.9813 48.0427 48.2041 48.2412 48.2561 48.3139 48.3719 48.5757 48.6252 48.6673 48.7021 48.7337 48.8938 48.9098 48.9903 49.0137 49.3338 49.3948 49.4755 50.8934 51.7676 51.8424 52.3805 52.7797 53.2605 53.6630 54.0324 54.2312 56.4632 57.2522 60.0229 64.9791 67.1589 67.5986 67.6887 68.5724 68.8544 68.9333 69.1804 69.4833 69.6899 70.0341 72.5156 74.1820 74.6516 75.1129 75.2148 75.5314 76.1683 76.5428 79.5970 82.4412 88.2265 88.8955 88.9649 270.1211 687.4121 688.5056 689.3501 693.8099 694.8434 695.4423 696.5336 698.4643 890.6972 891.6547 899.6541 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699875 -0.401924 -0.394050 -0.392530 -0.815515 0.526791 0.524391 0.461798 0.463136 -0.901077 0.474390 -0.898182 0.486651 0.478222 0.483892 -0.916695 0.468873 -0.916646 0.460089 -0.911246 0.470608 0.461298 -0.865379 0.474754 0.474022 -0.916474 0.458723 0.462204 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3001 9.4019 9.3941 9.3925 8.8155 0.4732 0.4756 0.5382 0.5369 8.9011 0.5256 8.8982 0.5133 0.5218 0.5161 8.9167 0.5311 8.9166 0.5399 8.9112 0.5294 0.5387 8.8654 0.5252 0.5260 8.9165 0.5413 0.5378 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6999 -0.4019 -0.3941 -0.3925 -0.8155 0.5268 0.5244 0.4618 0.4631 -0.9011 0.4744 -0.8982 0.4867 0.4782 0.4839 -0.9167 0.4689 -0.9166 0.4601 -0.9112 0.4706 0.4613 -0.8654 0.4748 0.4740 -0.9165 0.4587 0.4622 3.6746 0.9993 1.0062 1.0072 1.8271 0.7430 0.7455 0.7744 0.8131 1.6732 0.7640 1.7153 0.7877 0.7957 0.7520 1.6357 0.8080 1.6288 0.7720 1.6381 0.7978 0.7794 1.6966 0.7611 0.7639 1.6258 0.7734 0.8133 3.6746 0.9993 1.0062 1.0072 1.8271 0.7430 0.7455 0.7744 0.8131 1.6732 0.7640 1.7153 0.7877 0.7957 0.7520 1.6357 0.8080 1.6288 0.7720 1.6381 0.7978 0.7794 1.6966 0.7611 0.7639 1.6258 0.7734 0.8133 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9463 0.9557 0.9676 0.7415 0.5229 0.5061 0.2154 0.2346 0.7633 0.6469 0.1656 0.7538 0.6375 0.5843 0.7482 0.1180 0.1976 0.1571 0.6310 0.1765 0.7734 0.6787 0.7612 0.1585 0.7571 0.7546 0.7745 0.6548 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 11 12 11 14 11 20 12 15 13 22 15 16 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.010957093 -934.226315379459 -9.31858 9.49075 0.17217 19.77384 -17.44646 2.32738 1.19159 -0.73417 0.45742 2.37815 6.04477 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8794,-1.706,.1057;.5243,-.8765,-.9543;-.0809,-2.6912,.2845;2.1318,-2.2597,-.1043;.9581,-.9024,1.385;.0881,-.4085,1.6147;1.6964,-.1721,1.3608;.2013,2.0081,-.2699;-2.955,2.2262,-1.2967;2.6986,.9169,1.2746;2.1899,1.7355,1.2714;-1.1506,.4388,1.7992;-.9064,1.2659,1.2845;3.0712,.8455,.3625;-1.2924,.7079,2.7138;-.3891,2.4588,.3427;-1.1735,2.7203,-.206;-2.5494,3.0991,-1.0767;-3.1445,3.4901,-.4295;-3.0041,-1,.3314;-2.4056,-.4844,.9054;-2.4357,-1.6716,-.0586;3.6184,.611,-1.2482;3.9679,-.2867,-1.2354;2.7938,.5311,-1.7397;-3.637,.7076,-1.6777;-3.1327,.3961,-2.4355;-3.4076,.0815,-.9529; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 910.6150273167 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 2.098e-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 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8794,-1.706,.1057;.5243,-.8765,-.9543;-.0809,-2.6912,.2845;2.1318,-2.2597,-.1043;.9581,-.9024,1.385;.0881,-.4085,1.6147;1.6964,-.1721,1.3608;.2013,2.0081,-.2699;-2.955,2.2262,-1.2967;2.6986,.9169,1.2746;2.1899,1.7355,1.2714;-1.1506,.4388,1.7992;-.9064,1.2659,1.2845;3.0712,.8455,.3625;-1.2924,.7079,2.7138;-.3891,2.4588,.3427;-1.1735,2.7203,-.206;-2.5494,3.0991,-1.0767;-3.1445,3.4901,-.4295;-3.0041,-1,.3314;-2.4056,-.4844,.9054;-2.4357,-1.6716,-.0586;3.6184,.611,-1.2482;3.9679,-.2867,-1.2354;2.7938,.5311,-1.7397;-3.637,.7076,-1.6777;-3.1327,.3961,-2.4355;-3.4076,.0815,-.9529; 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 2027 GEPOL Volume 1289.4490 GEPOL Surface-area 991.8645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.30423837 910.61502732 -1844.91926569 -3108.35768065 1263.43841496 -0.08841666 -1862.85619364 928.55195527 2.00619490 56.000091161898 56.000091161898 112.000182323796 -59.256893041120 -5.080227429274 -64.337120470394 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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