Orca 4.2.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 14s9p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 5s5p3d1f 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 O N N N 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 C C C C C C H H H H Cl H 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 4 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/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 1300 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 973 ENuc 2035.3173912457 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 6.391e-06 Time for diagonalization 0.418 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.241 sec Total time needed 0.662 sec 8 7 7 7 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 6 6 6 6 6 6 1 1 1 1 17 1 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/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" 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H Cl 1.5200 1.8900 1.8500 1.2000 2.3800 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 1764 GEPOL Volume 2392.4738 GEPOL Surface-area 1111.4036 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.0s -1359.61068854 2035.31739125 -3394.92807978 -5902.04653828 2507.11845850 -0.02749891 -2714.61208217 1355.00139364 2.00340169 84.000402676432 84.000402676432 168.000805352864 -109.842549057066 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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48.3873 48.4712 48.6002 48.6903 48.9354 49.0266 49.2898 49.5463 49.6938 49.7837 50.0133 50.0943 50.2113 50.4881 50.6185 50.6445 51.0385 51.1812 51.2703 51.4786 51.7343 51.9613 52.2765 52.3797 52.5468 52.8550 52.9352 53.0317 53.1358 53.4292 53.7917 54.1155 54.1640 54.5644 54.6540 54.9499 55.1513 55.4194 55.8673 56.1837 56.4548 56.6336 56.9911 57.2322 57.4290 57.7362 57.8391 58.2117 58.2691 58.6095 58.7209 59.0478 59.2550 59.4658 59.6972 59.8780 59.9996 60.0488 60.2124 60.8454 60.9958 61.3175 61.4898 61.5488 61.8821 62.1337 62.3819 62.6105 63.0019 63.1225 63.2512 63.5205 63.6241 64.0475 64.3199 64.3737 64.7572 65.0578 65.2507 65.3118 65.5387 65.8825 66.2726 66.5255 66.8829 67.0945 67.3242 67.5725 67.7725 68.0374 68.4205 68.5899 69.1463 69.3743 69.5238 69.9491 70.1708 70.5050 70.9635 71.3330 71.7599 72.2866 72.4365 72.5859 73.1223 73.3562 73.6232 73.7525 74.0398 74.2303 74.4973 74.7238 75.0543 75.4233 75.6112 75.8561 75.9833 76.4651 76.5456 76.6729 77.1016 77.2467 77.4943 77.6218 77.6890 77.8018 78.1211 78.3688 78.3844 78.5618 78.6794 79.0019 79.3792 79.4488 79.5965 79.8229 79.9671 80.1036 80.3672 80.5751 80.5996 81.0869 81.2114 81.2337 81.4033 81.6504 81.8047 81.8928 82.1352 82.4055 82.4895 82.5538 82.6306 82.8432 83.0472 83.2325 83.2462 83.4210 83.6171 83.8653 83.9505 84.3021 84.3277 84.3997 84.5963 84.6870 84.9028 85.0391 85.3685 85.5541 85.6618 85.7371 85.9779 86.1419 86.2397 86.3678 86.5538 86.9669 87.1065 87.2685 87.4455 87.5450 87.6672 87.7132 87.9760 88.0704 88.1441 88.4028 88.6026 88.7019 88.8131 88.9639 89.3104 89.3739 89.4915 89.6069 89.7202 89.8587 90.0554 90.2306 90.4379 90.5444 90.6351 90.9290 90.9903 91.2203 91.3316 91.5459 91.6218 91.8948 91.9945 92.1504 92.2589 92.5525 92.6486 92.6969 92.9570 93.2435 93.4110 93.5520 93.5928 93.6740 93.9529 94.0717 94.2238 94.4950 94.6476 94.8068 94.8835 95.0745 95.2614 95.3686 95.5208 95.5962 95.8368 96.0751 96.2051 96.3124 96.6582 96.8705 96.9865 97.1736 97.4155 97.5046 97.6073 97.7856 97.9307 98.0252 98.2589 98.5593 98.6244 98.7173 98.9207 99.0304 99.1858 99.2942 99.6546 99.9025 99.9899 100.1761 100.2429 100.6240 100.6731 100.7798 101.0915 101.2471 101.3494 101.5523 101.8365 101.9545 102.4238 102.4461 102.4840 102.6308 102.8510 103.0856 103.1393 103.2501 103.5000 103.7389 103.9653 104.0165 104.3154 104.3627 104.5054 104.7497 104.8214 104.8722 105.3377 105.4689 105.6333 105.7320 105.8730 106.1307 106.4033 106.4844 106.7088 106.9273 107.0728 107.2135 107.4510 107.5205 107.6184 107.8156 107.9755 108.2419 108.4583 108.7358 108.7958 108.9677 109.2547 109.2880 109.3189 109.6403 109.7789 109.9073 110.0442 110.3836 110.6640 110.8161 111.0326 111.1923 111.4627 111.6102 111.9850 112.0683 112.2990 112.3824 112.4867 112.7378 112.9571 113.1849 113.5446 113.7963 113.8720 113.9906 114.0603 114.2869 114.3547 114.7290 114.9510 115.1682 115.2242 115.3489 115.3691 115.5754 115.8396 116.2074 116.3006 116.6440 116.7137 116.7893 116.9390 117.2220 117.3686 117.5205 117.7431 117.9449 118.0325 118.1455 118.6616 118.7266 118.9162 119.1386 119.1910 119.3838 119.6678 119.7677 119.8253 120.0346 120.0893 120.1548 120.5291 120.7768 120.9422 120.9845 121.2677 121.4183 121.6886 121.9108 122.2189 122.2798 122.7323 123.1417 123.2554 123.4964 123.5360 123.8126 123.9922 124.3610 124.4491 124.8414 125.0666 125.6438 125.8609 125.9308 126.2349 126.3812 126.6307 126.8946 127.3256 127.6257 128.0246 128.2260 128.5037 128.7882 129.0258 129.3396 129.5651 129.7944 129.8440 130.1181 130.2940 130.6673 130.9952 131.1168 131.3720 131.5382 131.6799 131.9491 132.2879 132.3398 132.5294 132.7838 132.9655 133.1001 133.1209 133.3345 133.5434 133.9431 134.0939 134.2870 134.6217 134.8812 135.1490 135.3997 135.6846 135.7558 135.9265 136.3682 136.5774 136.7761 136.9932 137.1821 137.5472 137.9190 138.0434 138.3820 138.6231 138.6758 138.9649 139.0821 139.4653 139.8125 140.1505 140.2127 140.5012 140.8095 141.1012 141.2649 141.7250 141.8764 142.2685 142.4088 142.6339 142.8171 142.8982 143.3335 143.7858 143.9403 144.2535 144.4473 144.8603 145.0738 145.6063 145.8001 146.0602 146.3963 146.6938 146.8339 147.2073 147.4463 147.6604 147.7838 148.1286 148.4339 148.7183 148.8547 149.0321 149.1979 149.3849 149.7974 149.8805 150.0922 150.4050 150.7073 151.0057 151.3108 151.4714 151.6317 152.1223 152.6193 152.7688 153.1842 153.2998 153.6927 153.9453 154.5285 154.9276 155.0649 155.2683 155.5638 155.7968 156.4021 156.8113 157.2256 157.4017 157.4874 157.8408 158.0884 158.3277 158.8237 158.9824 159.2786 159.5381 159.5768 160.2125 160.3742 160.7174 161.0030 161.2121 161.6119 161.8834 162.6692 162.7552 163.1587 165.2170 167.2442 168.5264 170.1999 171.5131 171.5416 173.0184 176.2201 179.2208 180.9559 183.2065 186.2634 187.0659 189.9485 193.5167 197.4536 198.7333 205.8596 210.7077 221.6710 222.9615 223.7656 227.2553 229.6267 294.9926 297.4129 312.5917 618.4760 624.7237 628.3410 630.2694 631.1766 635.1815 635.5983 638.0017 640.4198 641.6527 642.9386 645.2574 646.4713 648.2981 649.8165 651.5726 656.3565 712.3372 881.1077 886.3483 903.7421 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6 15 6 16 7 8 7 9 7 12 8 17 8 18 9 19 9 20 10 21 10 22 10 23 11 24 11 25 11 26 12 30 12 41 13 28 14 29 30 32 30 33 31 34 31 35 31 40 32 35 32 36 33 34 33 37 34 38 35 39 -0.027195246 -1359.637883780556 40.21829 -37.56897 2.64932 3.13415 -3.67464 -0.54049 2.48762 -1.38895 1.09867 2.91858 7.41845