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 33 34 35 36 37 38 Cl Cl O O N N N C 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 H H H 1 1 2 2 3 3 3 4 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 5 5 5 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2192.1942287621 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 6.603e-06 Time for diagonalization 0.718 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.383 sec Total time needed 1.111 sec 17 17 8 8 7 7 7 6 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 1 1 1 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/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" 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/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! ( 0.6s) GEPOL surface points 1595 GEPOL Volume 2522.0088 GEPOL Surface-area 1209.5565 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 1.1s -1817.03492904 2192.19422876 -4009.22915780 -6849.47041721 2840.24125941 -0.02754217 -3628.97939608 1811.94446705 2.00280939 89.000150129930 89.000150129930 178.000300259861 -128.822184581975 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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58.5989 58.7948 58.8767 59.3073 59.4715 59.5618 59.5876 59.8224 60.1385 60.4075 60.7249 60.9069 60.9337 61.3460 61.5214 61.6974 61.8177 62.1801 62.5944 62.7974 62.8471 63.0762 63.2936 63.7110 64.1755 64.3626 64.5027 64.6310 64.8716 65.0134 65.3070 65.3515 65.6263 65.7963 66.0360 66.0784 66.2252 66.4502 66.5787 67.0252 67.2067 67.9376 68.0787 68.5295 68.7141 68.8227 69.0959 69.2467 69.6883 69.8777 70.1109 70.5172 70.7129 71.4800 71.9270 72.1519 72.4138 72.4477 72.9529 73.1997 73.3658 73.7604 73.9413 74.2780 74.4617 74.9632 75.2518 75.6600 75.7484 75.9316 76.2825 76.4196 76.5287 76.7032 77.1205 77.2189 77.5334 77.7998 78.0146 78.2045 78.5385 78.7848 78.9863 79.2586 79.5480 79.5987 79.8069 79.8575 80.0114 80.3027 80.4577 80.5663 80.6900 80.8269 80.9849 81.2602 81.3692 81.5105 81.7364 81.7594 81.9170 81.9836 82.2098 82.4147 82.5686 82.6677 82.7226 82.9817 83.2562 83.3060 83.5010 83.7561 83.9921 84.3344 84.3779 84.5256 84.9058 85.0511 85.2390 85.3873 85.4773 85.8176 85.9698 86.1213 86.2479 86.5373 86.7078 86.9661 87.0133 87.1429 87.5127 87.5859 87.7564 87.9887 88.0273 88.2534 88.3309 88.3951 88.6780 88.8210 88.9313 88.9813 89.2691 89.3491 89.5336 89.6631 89.7666 89.9541 90.0284 90.1368 90.3681 90.5415 90.7255 90.8820 91.0421 91.2022 91.5621 91.6501 91.7476 91.9955 92.1014 92.2898 92.6132 92.7855 92.9536 93.0295 93.1996 93.5836 93.7967 93.9194 94.0651 94.2006 94.3512 94.4896 94.5991 94.8097 95.0704 95.2965 95.4855 95.7519 95.8900 96.1355 96.2777 96.5617 97.0281 97.0962 97.2146 97.3391 97.9994 98.1937 98.2755 98.6007 98.8271 98.9863 99.0503 99.2252 99.4088 99.4982 99.7841 99.8744 100.0862 100.3472 100.4658 100.7812 100.8481 100.9873 101.0145 101.3298 101.6420 101.7694 101.8499 102.0347 102.1732 102.4026 102.5107 102.8485 102.9305 103.0965 103.5188 103.6313 103.8295 103.9063 104.1282 104.3731 104.5811 104.8481 105.1479 105.2946 105.4608 105.7558 106.1240 106.3041 106.3569 106.6500 106.7842 106.8793 107.0234 107.3735 107.5219 107.6469 107.8696 108.0408 108.1730 108.2428 108.5745 108.7447 108.9277 109.1456 109.4579 109.6077 109.8585 110.0446 110.1640 110.3493 110.4668 110.6682 110.8529 110.9096 111.2746 111.5162 111.7480 111.8813 111.9606 112.4093 112.4648 112.5801 112.9666 113.0285 113.1414 113.3787 113.5450 113.8396 114.0164 114.3945 114.4973 114.5290 114.7662 114.8864 115.0900 115.1653 115.3593 115.7274 116.0588 116.3112 116.5999 116.7587 116.8903 116.9752 117.2132 117.5557 117.6600 117.8713 118.0327 118.1141 118.7038 118.7067 118.8228 119.2450 119.3875 119.5367 119.8230 120.0172 120.4522 120.4623 120.7904 120.8542 120.9558 121.0893 121.4303 121.9279 122.1900 122.2540 122.5205 122.9319 123.1142 123.4812 123.6119 123.9466 124.1260 124.3325 124.9493 125.2577 125.4948 125.9613 126.5943 127.0741 127.2075 127.5061 127.7157 128.1057 128.3884 128.6633 129.0136 129.2665 129.8564 130.0391 130.3068 130.6197 130.9248 131.1800 131.3737 131.7094 131.9896 132.0794 132.2974 132.3562 132.6322 132.9911 133.2271 133.4585 133.5224 134.0031 134.1417 134.3005 134.9059 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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 Cl Cl O O N N N C 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 H H H 17.0807 17.0831 8.3846 8.3857 6.8755 7.3582 7.4229 5.4100 5.7483 6.0499 6.2246 6.1105 6.1608 6.0944 6.0090 6.1257 6.2811 6.1457 6.1870 5.9257 5.8828 5.9437 0.8975 0.9008 0.8911 0.9319 0.9031 0.8704 0.8460 0.9326 0.9397 0.8473 0.9190 0.9215 0.9077 0.8774 0.8514 0.8354 0.8372 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0807 -0.0831 -0.3846 -0.3857 0.1245 -0.3582 -0.4229 0.5900 0.2517 -0.0499 -0.2246 -0.1105 -0.1608 -0.0944 -0.0090 -0.1257 -0.2811 -0.1457 -0.1870 0.0743 0.1172 0.0563 0.1025 0.0992 0.1089 0.0681 0.0969 0.1296 0.1540 0.0674 0.0603 0.1527 0.0810 0.0785 0.0923 0.1226 0.1486 0.1646 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