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:2.5998,-1.683,0;-2.5998,1.683,.0003;2.4849,1.1802,-.0006;-2.4848,-1.1802,.0005;1.2532,.6488,-.0002;-1.2532,-.6488,.0003;1.1534,-.7414,0;-1.1533,.7414,.0002;.0726,1.3843,0;-.0726,-1.3843,.0002;2.6125,2.589,-.0004;-2.6125,-2.589,-.0016;.0919,2.4657,-.0001;-.0919,-2.4657,.0004;3.6798,2.7991,-.001;2.169,3.0409,.8909;2.1679,3.0413,-.891;-2.1687,-3.0397,-.8934;-3.6797,-2.7991,-.0015;-2.168,-3.0425,.8884; 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 884.7456766161 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 7.906e-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 0.038 sec Total time needed 0.117 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:2.5998,-1.683,0;-2.5998,1.683,.0003;2.4849,1.1802,-.0006;-2.4848,-1.1802,.0005;1.2532,.6488,-.0002;-1.2532,-.6488,.0003;1.1534,-.7414,0;-1.1533,.7414,.0002;.0726,1.3843,0;-.0726,-1.3843,.0002;2.6125,2.589,-.0004;-2.6125,-2.589,-.0016;.0919,2.4657,-.0001;-.0919,-2.4657,.0004;3.6798,2.7991,-.001;2.169,3.0409,.8909;2.1679,3.0413,-.891;-2.1687,-3.0397,-.8934;-3.6797,-2.7991,-.0015;-2.168,-3.0425,.8884; 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 "1-OCTANOL" 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:2.5998,-1.683,0;-2.5998,1.683,.0003;2.4849,1.1802,-.0006;-2.4848,-1.1802,.0005;1.2532,.6488,-.0002;-1.2532,-.6488,.0003;1.1534,-.7414,0;-1.1533,.7414,.0002;.0726,1.3843,0;-.0726,-1.3843,.0002;2.6125,2.589,-.0004;-2.6125,-2.589,-.0016;.0919,2.4657,-.0001;-.0919,-2.4657,.0004;3.6798,2.7991,-.001;2.169,3.0409,.8909;2.1679,3.0413,-.891;-2.1687,-3.0397,-.8934;-3.6797,-2.7991,-.0015;-2.168,-3.0425,.8884; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O C H 2.3800 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1134 GEPOL Volume 1482.5981 GEPOL Surface-area 831.3067 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -1380.56342376 884.74567662 -2265.30910038 -3655.38958217 1390.08048179 -0.01465275 -2757.86712395 1377.30370019 2.00236674 52.999929998714 52.999929998714 105.999859997427 -85.995448313293 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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-17.5805 -17.3074 -17.0483 -15.9377 -15.6568 -15.3392 -14.9524 -14.6310 -14.3809 -14.0609 -13.9168 -13.2177 -13.0811 -12.0734 -12.0460 -11.8870 -11.7715 -11.2580 -11.1395 -10.6998 -9.2443 -8.0107 1.1761 2.1258 2.7858 3.5748 3.6973 3.8352 4.2942 4.7150 5.2809 5.4287 5.7329 5.7587 5.8230 5.8279 6.0998 6.3502 6.5285 7.5912 7.6875 7.7098 8.1311 8.2694 8.3639 8.5670 8.6879 8.9915 9.2274 9.5755 9.7436 9.7889 9.9965 9.9996 10.7614 10.8393 11.0306 11.2696 11.6409 11.7843 12.0619 12.0671 12.0984 12.3120 12.4810 12.7325 12.9428 13.0334 13.0994 13.2932 13.7726 13.9353 14.0546 14.1614 14.2762 14.4350 14.7154 14.7709 14.9523 15.3874 15.7341 15.8226 16.1012 16.3321 16.6657 17.0471 17.3216 17.4387 18.2061 18.4653 18.5899 18.7226 18.8830 19.3749 19.4710 19.7143 19.8255 20.5059 20.7560 20.9160 21.2993 21.3829 22.0569 22.5931 22.7593 23.0645 23.2081 23.3403 23.5940 23.6420 23.8154 24.1848 24.4644 24.9115 25.3260 25.9390 26.3184 26.7973 26.8364 27.1007 27.5388 27.6608 27.7716 28.0069 28.4016 28.5612 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77.3541 78.1428 78.5369 78.5851 78.7120 78.7319 79.0965 79.3287 79.7650 80.5664 80.8277 80.9416 81.6767 81.9063 82.1247 82.2294 82.3266 82.4331 82.5068 82.5381 83.0667 83.2984 83.5205 83.6265 84.2409 84.4892 84.8544 84.8707 86.1242 86.1899 86.4334 86.9174 87.5109 87.9660 88.3228 88.6242 88.6351 88.9312 89.0968 89.6522 89.7292 89.7893 90.9454 91.9614 92.0554 92.1683 92.3787 92.4208 93.0683 93.4467 93.4537 93.4694 94.3436 94.7237 94.7586 94.8686 95.6028 96.0294 96.2250 96.5767 97.1088 97.3730 97.8398 97.9090 98.0521 98.0696 98.1641 99.6775 99.7300 100.4744 100.7725 100.7736 101.4883 101.7049 102.1634 102.6435 102.8041 103.1006 103.9816 104.4593 105.6435 105.7642 105.7791 105.9950 106.4757 106.4936 106.9944 107.4656 108.6499 109.0477 109.7558 110.3003 110.7163 111.2986 111.5726 111.8403 112.0921 112.2585 112.7656 112.9371 113.8816 114.1640 114.1677 115.0209 115.3530 115.8745 115.9327 116.6964 116.7001 116.7380 116.9990 117.3476 117.9952 118.1574 118.9984 119.6777 119.9676 120.2856 121.6705 122.9311 123.6422 123.6531 123.9754 125.4897 125.6197 125.9267 126.1644 126.2049 126.9649 127.0934 128.8109 129.1364 129.5552 130.7030 131.2305 132.4348 132.9139 133.0246 134.6362 136.6395 136.9876 137.3045 138.0050 138.2259 138.7991 138.9219 139.3514 140.9400 140.9649 141.1330 141.3166 142.4846 143.3643 144.4408 145.2192 145.2946 146.3646 146.3811 146.8311 148.3228 149.6355 150.1908 150.6012 150.7568 152.8471 152.9632 153.6462 153.7981 155.1547 155.1781 155.2236 155.3678 156.3956 157.5643 161.3064 162.3739 163.6390 164.3633 168.3067 168.3536 170.4902 172.8545 177.2822 179.6872 183.6880 185.3283 185.6500 186.2658 188.7591 189.3681 191.6783 191.7809 201.5820 201.7270 205.6058 206.7726 221.5731 221.7131 223.2055 223.5689 223.6493 223.7148 227.1584 228.8666 229.2088 230.2368 294.7948 295.0448 297.1728 298.7657 312.5741 313.7024 610.8269 624.1532 630.0424 633.1869 633.4821 644.1860 645.3894 649.5721 711.1038 717.6764 1208.5390 1210.5163 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 -0.085402 -0.085411 -0.318988 -0.318985 0.237199 0.237260 -0.038752 -0.038768 -0.139807 -0.139832 -0.126977 -0.126973 0.120757 0.120785 0.124239 0.113876 0.113836 0.113886 0.124240 0.113817 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 17.0854 17.0854 8.3190 8.3190 5.7628 5.7627 6.0388 6.0388 6.1398 6.1398 6.1270 6.1270 0.8792 0.8792 0.8758 0.8861 0.8862 0.8861 0.8758 0.8862 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 -0.0854 -0.0854 -0.3190 -0.3190 0.2372 0.2373 -0.0388 -0.0388 -0.1398 -0.1398 -0.1270 -0.1270 0.1208 0.1208 0.1242 0.1139 0.1138 0.1139 0.1242 0.1138 1.2298 1.2298 2.0721 2.0721 3.9537 3.9536 3.9322 3.9319 3.8968 3.8968 3.8718 3.8718 1.0309 1.0309 0.9935 0.9860 0.9860 0.9861 0.9935 0.9860 1.2298 1.2298 2.0721 2.0721 3.9537 3.9536 3.9322 3.9319 3.8968 3.8968 3.8718 3.8718 1.0309 1.0309 0.9935 0.9860 0.9860 0.9861 0.9935 0.9860 -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 1.0746 1.0745 1.1594 0.9076 1.1594 0.9076 1.3254 1.3626 1.3253 1.3625 1.4125 1.4124 0.9567 0.9567 0.9820 0.9787 0.9787 0.9788 0.9820 0.9787 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 -0.007311315 -1380.570735075103 0.00007 -0.00006 0.00000 0.00001 -0.00000 0.00000 -0.00712 0.00597 -0.00115 0.00115 0.00293