Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 17s13p8d1f 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Br Cl S P O O O C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 3 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.4839,-.7037,.0547;.2538,2.6883,-.8903;-2.793,-1.5582,.7861;-2.432,.3064,-.0209;-1.2461,.9107,.9264;-3.6659,1.1611,.4846;-2.1233,.3419,-1.469;-3.0873,-2.6028,-.6996;-1.8987,-3.4765,-1.0553;-.6807,-2.7313,-1.5683;.058,.5375,.7286;-3.927,2.5177,.0321;.8742,1.2826,-.1142;.581,-.5566,1.3973;-3.2553,3.5461,.9054;2.1973,.9214,-.3152;1.9012,-.9303,1.2075;2.6937,-.1947,.3402;-3.3924,-1.9679,-1.5295;-3.9461,-3.2153,-.4278;-1.6293,-4.0901,-.1933;-2.2498,-4.1713,-1.823;-.2648,-2.0601,-.8166;.1063,-3.435,-1.8401;-.9153,-2.142,-2.4547;-3.6272,2.6217,-1.0113;-5.0095,2.6165,.0805;-.0431,-1.1229,2.0748;-3.6095,4.5336,.6091;-3.507,3.405,1.9561;-2.1717,3.5397,.798;2.817,1.5111,-.9767;2.2875,-1.7914,1.7348; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1062 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 818 ENuc 2281.3797890119 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 20 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-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.160e-06 Time for diagonalization 0.252 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.136 sec Total time needed 0.391 sec 35 17 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.4839,-.7037,.0547;.2538,2.6883,-.8903;-2.793,-1.5582,.7861;-2.432,.3064,-.0209;-1.2461,.9107,.9264;-3.6659,1.1611,.4846;-2.1233,.3419,-1.469;-3.0873,-2.6028,-.6996;-1.8987,-3.4765,-1.0553;-.6807,-2.7313,-1.5683;.058,.5375,.7286;-3.927,2.5177,.0321;.8742,1.2826,-.1142;.581,-.5566,1.3973;-3.2553,3.5461,.9054;2.1973,.9214,-.3152;1.9012,-.9303,1.2075;2.6937,-.1947,.3402;-3.3924,-1.9679,-1.5295;-3.946,-3.2153,-.4278;-1.6293,-4.0901,-.1933;-2.2498,-4.1713,-1.823;-.2648,-2.0601,-.8166;.1063,-3.435,-1.8401;-.9153,-2.142,-2.4547;-3.6272,2.6217,-1.0113;-5.0095,2.6165,.0805;-.0431,-1.1229,2.0748;-3.6095,4.5336,.6091;-3.507,3.405,1.9561;-2.1717,3.5397,.798;2.817,1.5111,-.9767;2.2875,-1.7914,1.7348; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.4839,-.7037,.0547;.2538,2.6883,-.8903;-2.793,-1.5582,.7861;-2.432,.3064,-.0209;-1.2461,.9107,.9264;-3.6659,1.1611,.4846;-2.1233,.3419,-1.469;-3.0873,-2.6028,-.6996;-1.8987,-3.4765,-1.0553;-.6807,-2.7313,-1.5683;.058,.5375,.7286;-3.927,2.5177,.0321;.8742,1.2826,-.1142;.581,-.5566,1.3973;-3.2553,3.5461,.9054;2.1973,.9214,-.3152;1.9012,-.9303,1.2075;2.6937,-.1947,.3402;-3.3924,-1.9679,-1.5295;-3.9461,-3.2153,-.4278;-1.6293,-4.0901,-.1933;-2.2498,-4.1713,-1.823;-.2648,-2.0601,-.8166;.1063,-3.435,-1.8401;-.9153,-2.142,-2.4547;-3.6272,2.6217,-1.0113;-5.0095,2.6165,.0805;-.0431,-1.1229,2.0748;-3.6095,4.5336,.6091;-3.507,3.405,1.9561;-2.1717,3.5397,.798;2.817,1.5111,-.9767;2.2875,-1.7914,1.7348; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br Cl S P O C H 3.0600 2.3800 2.4900 2.1200 1.5200 1.8500 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 1871 GEPOL Volume 2649.5051 GEPOL Surface-area 1334.4909 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -4428.05277011 2281.37978901 -6709.43255912 -10675.69303097 3966.26047186 -0.02480630 -8847.47167031 4419.41890020 2.00195362 94.000051751158 94.000051751158 188.000103502317 -190.169640369286 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 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107.6083 107.8208 107.8355 108.2761 108.6155 108.7131 109.0282 109.5110 109.7648 110.4522 110.8061 110.8919 111.0166 111.2282 111.2582 111.6191 111.7716 112.0012 112.0482 112.3483 112.4588 112.6621 113.0422 113.1302 113.3206 113.6709 113.8915 114.0754 114.1526 114.2315 114.4813 114.7989 114.9558 115.3079 115.5324 115.7875 115.8514 115.9884 116.6749 117.1267 117.3698 117.5303 117.8492 117.8815 118.0302 118.1362 118.5565 119.0666 119.1716 119.4188 119.5449 119.7726 120.1946 120.3013 120.4584 120.8208 121.2661 121.4107 121.5664 121.6602 121.8169 122.0731 122.8259 123.2248 123.4075 123.8478 125.5399 125.7204 126.2471 126.4282 126.6754 126.8249 127.2165 127.4747 128.2408 128.5571 129.2394 129.3604 129.5565 129.7522 130.6470 130.6724 131.4310 132.0641 132.4149 133.1795 133.2657 133.4971 133.7343 134.2797 134.3156 134.5583 134.8342 134.9859 135.1224 135.3867 136.3381 136.9965 137.4216 137.9335 138.3900 138.4073 139.3340 140.5212 141.1626 141.4511 141.6601 141.7397 142.2433 142.7060 143.0353 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