Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C H H H H H H H H 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 198.9903999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20nClClOOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;/rC:2.659,-1.6367,.0183;-2.6494,1.5573,.2047;2.4309,1.2125,-.1706;-2.3919,-1.3805,.4069;1.2237,.646,-.0395;-1.2151,-.7185,.2488;1.1807,-.7483,.0648;-1.1747,.6641,.1421;.0246,1.3477,.0037;-.0168,-1.4195,.2018;2.503,2.6223,-.3068;-2.9897,-1.7924,-.8202;.0088,2.4261,-.071;-.0299,-2.4986,.2854;3.5579,2.865,-.4033;2.1016,3.1357,.5696;1.9774,2.9688,-1.1996;-3.2509,-.9386,-1.4491;-3.8989,-2.3341,-.568;-2.328,-2.4552,-1.3819; 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 680 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 506 ENuc 887.2199008414 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 8.020e-06 Time for diagonalization 0.078 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.116 sec 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 198.9903999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20nClClOOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;/rC:2.659,-1.6367,.0183;-2.6494,1.5573,.2047;2.4309,1.2125,-.1706;-2.3919,-1.3805,.4069;1.2237,.646,-.0395;-1.2151,-.7185,.2488;1.1807,-.7483,.0648;-1.1747,.6641,.1421;.0246,1.3477,.0037;-.0168,-1.4195,.2018;2.503,2.6223,-.3068;-2.9897,-1.7924,-.8202;.0088,2.4261,-.071;-.0299,-2.4986,.2854;3.5579,2.865,-.4033;2.1016,3.1357,.5696;1.9774,2.9688,-1.1996;-3.2509,-.9386,-1.4491;-3.8989,-2.3341,-.568;-2.328,-2.4552,-1.3819; 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" 198.9903999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20nClClOOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;/rC:2.659,-1.6367,.0183;-2.6494,1.5573,.2047;2.4309,1.2125,-.1706;-2.3919,-1.3805,.4069;1.2237,.646,-.0395;-1.2151,-.7185,.2488;1.1807,-.7483,.0648;-1.1747,.6641,.1421;.0246,1.3477,.0037;-.0168,-1.4195,.2018;2.503,2.6223,-.3068;-2.9897,-1.7924,-.8202;.0088,2.4261,-.071;-.0299,-2.4986,.2854;3.5579,2.865,-.4033;2.1016,3.1357,.5696;1.9774,2.9688,-1.1996;-3.2509,-.9386,-1.4491;-3.8989,-2.3341,-.568;-2.328,-2.4552,-1.3819; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O C H 2.3800 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 1162 GEPOL Volume 1478.6407 GEPOL Surface-area 828.5702 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -1380.55327189 887.21990084 -2267.77317273 -3660.28329933 1392.51012660 -0.01647046 -2757.85768100 1377.30440911 2.00235886 52.999995654499 52.999995654499 105.999991308998 -85.991184703970 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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-17.5177 -17.3082 -16.9087 -15.9294 -15.5475 -15.2929 -14.9922 -14.7133 -14.4664 -14.1689 -13.9207 -13.1810 -12.9745 -12.4013 -12.0377 -11.9311 -11.3393 -11.2976 -11.0651 -10.4063 -9.3265 -8.4266 1.1583 1.7975 2.7534 3.5050 3.7216 3.9991 4.3890 4.7579 4.9680 5.4445 5.5839 5.7143 5.8735 5.8978 5.9830 6.4182 6.7498 7.2978 7.3847 7.5582 7.8786 8.0805 8.3581 8.5816 8.7275 9.0621 9.1459 9.4398 9.5479 9.7356 10.0127 10.3964 10.7919 10.9580 11.0463 11.2389 11.5823 11.6885 11.7497 12.0277 12.1985 12.3577 12.4708 12.5634 12.6935 12.8398 13.0866 13.4108 13.7762 13.8790 13.9269 14.0215 14.2771 14.3577 14.7265 14.8166 15.0853 15.4076 15.4532 15.8742 16.0850 16.5211 16.6148 16.8537 17.0232 17.2892 17.9519 18.0823 18.5178 18.8853 19.0667 19.2882 19.3610 19.8102 20.0269 20.4493 20.7537 20.9384 21.7094 21.7581 22.0300 22.2223 22.6426 22.8254 23.2506 23.3903 23.6473 23.7974 23.9910 24.1826 24.3353 25.2059 25.3370 25.6378 26.3308 26.5573 26.8382 27.1450 27.4321 27.6646 27.8025 28.1086 28.1880 28.5078 29.1586 29.6858 29.7918 30.2352 30.6828 30.9517 31.0441 31.2478 31.4250 31.7100 32.1896 32.4988 32.8059 33.0509 33.2781 33.6055 34.0892 34.9164 35.3535 35.4490 36.2787 36.7661 37.0498 37.4025 37.6935 37.8831 38.5100 38.7137 39.0593 39.2325 39.7863 40.0534 40.7714 41.0371 41.3593 41.5135 41.6752 42.1363 42.3333 42.4684 42.6907 43.4200 43.7925 44.0006 44.0641 44.3105 44.8506 45.4326 45.7882 46.3073 46.9846 47.5157 47.6628 48.2212 48.7338 49.3186 49.4912 50.5447 50.8425 50.9047 51.1549 51.7001 51.7569 52.0491 52.2084 52.3826 53.0364 53.2975 53.5465 53.8477 53.9955 54.3788 54.5580 55.0437 55.2320 55.6986 55.9781 56.0409 57.2878 57.6962 58.1973 59.0975 59.2745 59.3735 59.6049 59.7689 60.0095 60.0876 60.6928 61.1006 61.7667 62.3536 62.7905 63.1645 63.1920 63.3738 63.5240 63.9483 64.0518 64.4382 64.6362 64.8196 65.1197 65.5328 65.9933 66.6262 67.0664 67.7592 68.0220 68.2593 69.2117 69.5324 70.4563 70.6190 72.3351 72.5555 72.8813 73.0812 73.3457 73.8420 75.4414 75.5678 75.9316 76.3520 76.8784 77.2496 77.8604 78.2166 78.6843 78.7809 79.0697 79.2614 79.4478 79.8558 80.4192 80.7433 81.0442 81.2722 81.5805 81.7126 81.9158 82.1102 82.1949 82.5895 82.7885 83.2008 83.4714 83.5428 83.7132 83.9152 84.4002 84.6213 85.4049 85.8141 86.0934 86.3936 86.6886 87.2171 87.8519 88.0497 88.3403 88.5233 89.1211 89.2279 89.3875 89.9405 90.1724 90.2484 91.2797 91.8502 92.0814 92.1245 92.5535 93.0890 93.1799 93.4829 93.6156 93.7357 94.3457 94.8853 95.3282 95.3752 96.0924 96.4148 96.7674 97.1403 97.3882 97.6439 97.7048 98.0263 98.3488 98.9448 99.2814 100.0425 100.5592 100.7819 101.0875 101.5138 101.7834 102.2408 102.5812 102.8029 103.5209 104.0812 104.3477 105.2106 105.6382 105.8828 106.0026 106.5005 106.8174 107.0698 107.1765 107.7089 108.9121 109.5113 110.4198 110.9249 111.0065 111.5517 111.7721 112.2111 112.5461 112.7181 113.3351 113.6631 114.0414 114.4093 114.7319 115.3955 115.6825 115.8770 116.3494 116.6791 117.1340 117.2510 117.8143 118.2151 118.7394 119.0135 119.1153 120.0415 120.4718 121.0316 121.4691 122.3946 123.0837 123.8031 124.3708 125.5002 125.7425 126.0233 126.5188 126.8234 127.0476 128.0424 128.1346 129.3054 130.1415 131.6535 131.8213 132.7009 133.6769 134.4931 135.4515 136.0217 136.8040 137.4679 137.5483 138.8744 138.9761 139.6312 140.3754 140.9007 141.5845 141.7461 142.4328 143.5538 144.0330 144.5458 145.4390 146.3007 146.4144 146.8931 147.9935 148.7288 149.4596 150.6340 151.0381 151.8808 152.8464 153.1883 153.5781 154.1253 155.1333 155.3681 155.8979 156.3568 157.4055 160.8418 162.6883 162.9335 165.3839 168.0289 169.7778 170.8556 173.0661 177.2871 177.7933 180.8795 185.4082 185.5109 187.8873 188.3630 189.1723 191.5970 196.4954 199.3800 201.4930 202.6347 206.1172 221.5830 221.8746 223.1492 223.5947 223.6653 223.8039 226.8930 228.7548 229.1851 230.1617 294.8752 295.1945 297.1941 298.8432 312.1890 313.5850 610.1779 623.6377 628.9578 632.3573 633.6402 643.0025 644.8093 648.8984 710.2184 717.9658 1207.3231 1210.0477 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C H H H H H H H H -0.086268 -0.079666 -0.323990 -0.381309 0.288644 0.151833 -0.020290 0.000399 -0.173220 -0.107072 -0.123950 -0.096628 0.126116 0.133212 0.125803 0.117652 0.118801 0.097636 0.124265 0.108034 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C H H H H H H H H 17.0863 17.0797 8.3240 8.3813 5.7114 5.8482 6.0203 5.9996 6.1732 6.1071 6.1239 6.0966 0.8739 0.8668 0.8742 0.8823 0.8812 0.9024 0.8757 0.8920 17.0000 17.0000 8.0000 8.0000 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 -0.0863 -0.0797 -0.3240 -0.3813 0.2886 0.1518 -0.0203 0.0004 -0.1732 -0.1071 -0.1239 -0.0966 0.1261 0.1332 0.1258 0.1177 0.1188 0.0976 0.1243 0.1080 1.2260 1.2342 2.0727 1.9643 3.9172 3.9550 3.8702 3.9786 3.9163 4.0276 3.8611 3.8466 1.0298 1.0138 0.9932 0.9860 0.9865 0.9939 0.9925 0.9887 1.2260 1.2342 2.0727 1.9643 3.9172 3.9550 3.8702 3.9786 3.9163 4.0276 3.8611 3.8466 1.0298 1.0138 0.9932 0.9860 0.9865 0.9939 0.9925 0.9887 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0536 1.0720 1.1550 0.8976 0.9879 0.8867 1.2823 1.3755 1.3815 1.4306 1.4212 1.3771 0.9496 0.9652 0.9809 0.9785 0.9785 0.9774 0.9833 0.9762 0 6 1 7 2 4 2 10 3 5 3 11 4 6 4 8 5 7 5 9 6 9 7 8 8 12 9 13 10 14 10 15 10 16 11 17 11 18 11 19 -0.007745088 -1380.561016975388 -1.60696 1.60457 -0.00239 2.96222 -2.16913 0.79309 -4.28486 3.45959 -0.82527 1.14458 2.90930