Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 O N N C C C 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 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1089 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 807 ENuc 1691.9162027645 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR 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 LIBINT 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 6.430e-06 Time for diagonalization 0.221 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.802 sec Total time needed 1.026 sec 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 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! ( 0.4s) GEPOL surface points 1290 GEPOL Volume 2256.3368 GEPOL Surface-area 1095.6797 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1647.09405331 1691.91620276 -3339.01025607 -5620.18122438 2281.17096831 -0.02928345 -3289.69812467 1642.60407136 2.00273345 76.999924648999 76.999924648999 153.999849297997 -113.422120678939 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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8.7073 8.8454 8.9467 9.0480 9.1514 9.4333 9.6425 9.7427 9.9631 10.1347 10.1888 10.2338 10.4533 10.5782 10.6414 10.9213 11.0956 11.1812 11.2752 11.4876 11.6772 11.8805 11.9315 11.9634 12.0927 12.1953 12.2485 12.2982 12.4779 12.6964 12.8427 12.9648 12.9994 13.2411 13.2900 13.5066 13.5631 13.6214 13.7428 13.8360 13.9952 14.2131 14.3941 14.4298 14.4586 14.5516 14.6968 14.7221 14.8281 15.1078 15.3984 15.4311 15.6639 15.7605 15.9470 16.0682 16.1010 16.3093 16.5738 16.7330 16.8351 17.0382 17.1233 17.2572 17.5051 17.6698 17.7705 17.7890 18.1225 18.1625 18.3885 18.6933 18.9301 19.0495 19.3061 19.4929 19.4966 19.7499 20.0081 20.1235 20.2264 20.4605 20.8033 20.8653 21.0507 21.1619 21.2356 21.6021 21.8239 21.9593 22.0859 22.3132 22.4536 22.6161 22.9168 23.2029 23.2962 23.3551 23.5460 23.7896 23.9663 24.1774 24.3094 24.5643 24.8819 25.0037 25.3199 25.5496 25.7380 25.9679 26.1321 26.7099 27.0298 27.2383 27.4320 27.5327 27.9665 28.0511 28.2909 28.4563 28.7385 28.9538 29.0041 29.0401 29.1929 29.4711 29.4982 29.7291 29.8915 30.2483 30.3706 30.6613 30.7811 30.9919 31.1106 31.3106 31.4988 31.7030 31.8236 32.0279 32.2337 32.5939 32.7036 32.9104 33.0484 33.2392 33.5235 33.7027 33.8998 34.0231 34.2982 34.3738 34.6560 35.1994 35.3335 35.7014 35.8009 35.8661 36.2202 36.3387 36.4827 36.6477 37.0350 37.1274 37.1788 37.4259 37.7192 37.9883 38.2827 38.3607 38.5313 38.7491 39.0722 39.1750 39.3231 39.4872 39.5935 39.8027 39.8349 39.9685 40.2042 40.2798 40.7905 41.0628 41.1661 41.4448 41.5892 41.6888 42.4713 42.6877 42.7301 42.9061 42.9858 43.1215 43.1637 43.4032 43.6728 43.8102 43.8810 44.2752 44.5294 44.5506 44.7903 44.8668 45.2273 45.3396 45.4701 45.6711 45.7762 46.1626 46.4368 46.6999 46.9174 47.0714 47.4738 47.5978 47.6684 47.9712 48.1044 48.5898 48.6568 48.9628 49.2050 49.3044 49.4614 49.7154 50.1511 50.4910 50.7491 50.7846 50.9764 51.1236 51.3658 51.7707 51.9986 52.1244 52.4072 52.5530 52.7034 52.9440 53.3946 53.5417 53.8342 53.9813 54.3308 54.4494 54.8244 55.2993 55.4636 55.8702 56.1501 56.2045 56.6033 56.9457 57.1585 57.3595 57.5694 57.9456 58.1816 58.4512 58.5533 58.6602 59.0669 59.3805 59.4877 59.6698 59.6996 59.9750 60.0093 60.8382 60.9857 61.3446 61.3796 61.7226 61.8896 62.1696 62.4502 62.7829 62.9297 63.3803 63.5323 63.8976 64.1934 64.4539 64.5528 64.7279 64.9148 65.1174 65.2803 65.6111 65.8536 66.0486 66.3950 66.6193 66.8254 66.8704 67.2387 67.3416 68.0247 68.5129 68.5894 69.0840 69.5453 69.9255 70.3319 70.6187 71.1279 71.5079 71.5905 72.3315 72.4722 72.6553 73.3918 73.6686 73.9139 74.2010 74.5833 75.0089 75.1196 75.4489 75.5334 75.6301 76.1765 76.6461 76.8096 76.9523 77.1682 77.4345 77.7016 77.8058 78.1743 78.6614 78.8168 79.2703 79.4295 79.5353 79.8195 79.8899 80.0370 80.2843 80.5119 80.7478 80.7959 81.0796 81.1902 81.3191 81.4665 81.5503 81.6777 81.7598 82.4390 82.4911 82.6098 82.9841 83.1139 83.2338 83.4712 83.6216 83.8539 83.9756 84.1304 84.3658 84.6187 84.8284 84.9705 85.0810 85.3159 85.5740 85.6308 85.7175 85.8481 85.9849 86.2731 86.6959 86.8095 87.1024 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