Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl Cl S S P 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 1 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.1912,2.9934,-1.0963;-5.3307,-.1371,.2758;1.9889,-1.6889,-1.0363;1.4511,-.1753,2.0012;1.6709,.005,.1019;.3919,.6217,-.7091;2.8148,.9955,-.3984;3.2126,-2.5938,-.0053;2.5736,-3.61,.9219;1.8655,-4.7392,.194;-.9219,.3956,-.4275;3.277,2.1186,.3906;-1.7998,1.4619,-.5992;-1.4191,-.8352,-.0264;2.289,3.2565,.4124;-3.1592,1.3044,-.3895;-2.7759,-1.0029,.197;-3.6342,.0675,.0123;3.8145,-1.8676,.5398;3.8722,-3.0781,-.7262;3.3754,-4.0207,1.5419;1.8868,-3.1023,1.6013;1.0399,-4.3721,-.4166;2.5503,-5.279,-.461;1.4511,-5.456,.9025;3.5076,1.7746,1.3999;4.2088,2.4167,-.0865;-.761,-1.6842,.0984;1.3714,2.9945,.9385;2.7419,4.0978,.9376;2.0352,3.5873,-.594;-3.8301,2.1392,-.5349;-3.1499,-1.9681,.5071; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 823 ENuc 2117.8744867799 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 7.686e-06 Time for diagonalization 0.346 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.560 sec 17 17 16 16 15 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 1 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.1912,2.9934,-1.0963;-5.3306,-.1371,.2758;1.9889,-1.6889,-1.0363;1.4511,-.1753,2.0012;1.6709,.005,.1019;.3919,.6217,-.7091;2.8148,.9955,-.3984;3.2126,-2.5938,-.0053;2.5736,-3.61,.9219;1.8655,-4.7392,.194;-.9219,.3956,-.4275;3.277,2.1186,.3906;-1.7998,1.4619,-.5992;-1.4191,-.8352,-.0264;2.289,3.2565,.4124;-3.1592,1.3044,-.3895;-2.7759,-1.0029,.197;-3.6342,.0675,.0123;3.8145,-1.8676,.5398;3.8722,-3.0781,-.7262;3.3754,-4.0207,1.5419;1.8868,-3.1023,1.6013;1.0399,-4.3721,-.4166;2.5503,-5.279,-.461;1.4511,-5.456,.9025;3.5076,1.7746,1.3999;4.2088,2.4167,-.0865;-.761,-1.6842,.0984;1.3714,2.9945,.9385;2.7419,4.0978,.9376;2.0352,3.5873,-.594;-3.8301,2.1392,-.5349;-3.1499,-1.9681,.5071; 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" 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.1912,2.9934,-1.0963;-5.3307,-.1371,.2758;1.9889,-1.6889,-1.0363;1.4511,-.1753,2.0012;1.6709,.005,.1019;.3919,.6217,-.7091;2.8148,.9955,-.3984;3.2126,-2.5938,-.0053;2.5736,-3.61,.9219;1.8655,-4.7392,.194;-.9219,.3956,-.4275;3.277,2.1186,.3906;-1.7998,1.4619,-.5992;-1.4191,-.8352,-.0264;2.289,3.2565,.4124;-3.1592,1.3044,-.3895;-2.7759,-1.0029,.197;-3.6342,.0675,.0123;3.8145,-1.8676,.5398;3.8722,-3.0781,-.7262;3.3754,-4.0207,1.5419;1.8868,-3.1023,1.6013;1.0399,-4.3721,-.4166;2.5503,-5.279,-.461;1.4511,-5.456,.9025;3.5076,1.7746,1.3999;4.2088,2.4167,-.0865;-.761,-1.6842,.0984;1.3714,2.9945,.9385;2.7419,4.0978,.9376;2.0352,3.5873,-.594;-3.8301,2.1392,-.5349;-3.1499,-1.9681,.5071; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 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 1860 GEPOL Volume 2530.0531 GEPOL Surface-area 1283.4842 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2636.99535731 2117.87448678 -4754.86984409 -7847.90501507 3093.03517098 -0.01667522 -5268.02042684 2631.02506953 2.00226919 88.999948392004 88.999948392004 177.999896784009 -154.155331182868 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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75.1169 75.3281 75.9524 76.3462 76.4574 76.7257 76.7503 77.5555 77.8681 78.0542 78.3889 78.9486 79.0040 79.2773 79.5710 79.5855 79.7129 80.0808 80.1265 80.7337 80.9012 81.0487 81.2320 81.3803 81.4278 81.5969 81.8299 81.9582 81.9871 82.4672 82.7130 82.9533 83.0631 83.2652 83.5252 83.6174 83.8506 84.0048 84.1186 84.6258 84.7172 84.7274 85.2723 85.6179 85.8237 85.9089 86.2995 86.3979 86.6112 86.7041 86.9232 87.0054 87.1951 87.3307 87.7063 88.0508 88.2171 88.2786 88.5719 88.7038 88.9416 89.0852 89.4937 89.6571 89.6883 89.8890 89.9644 90.0219 90.2413 90.4702 90.8736 90.9820 91.1502 91.8618 92.0134 92.2215 92.6475 92.8068 92.9006 93.4175 93.5128 93.7139 94.3476 94.5057 94.6387 94.7264 95.2656 95.4309 95.7490 96.1294 96.3389 96.3945 96.8790 97.3576 97.4561 97.5576 97.7734 98.1458 98.2478 98.5301 98.6898 99.1209 99.1315 99.4416 99.7196 100.1516 100.3155 100.4652 100.9242 101.0971 101.1936 101.5349 102.0246 102.2208 102.3795 102.6355 102.8852 103.0213 103.2913 103.8168 103.9112 104.1177 104.2919 105.0854 105.3400 105.4250 105.4849 105.9769 106.2890 106.4839 106.6980 107.2273 107.4948 107.5129 107.7893 107.9520 108.1758 108.3007 108.9440 109.2562 109.7902 109.8875 110.0009 110.3893 110.5259 110.7816 111.1407 111.2485 111.6583 111.9630 112.2148 112.6988 112.7293 112.8513 113.1610 113.3373 113.8598 113.9732 114.0587 114.0761 114.2767 114.3861 114.5746 114.9116 114.9893 115.2344 115.4472 116.2015 116.4754 116.6271 116.8153 117.1496 117.2625 117.6016 118.1814 118.3705 118.5346 119.0336 119.1890 119.4293 119.7063 119.8889 120.2354 120.5641 120.6365 121.2431 121.3847 121.4900 121.6421 121.9913 122.5209 122.7229 122.8401 123.1723 124.0158 125.5984 125.6112 126.0879 126.1837 126.6687 126.9320 127.1891 128.3688 128.4494 128.8450 129.3730 129.5807 129.7077 130.0917 130.2166 131.4999 132.1587 132.4330 132.6796 133.1432 133.2572 133.5554 133.7350 134.0546 134.3162 134.8141 134.9671 135.0864 135.3303 136.2581 137.0119 137.3120 137.8990 138.1454 138.5101 138.6865 141.1723 141.3643 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