Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N N C C C C C H H H H H 1 1 1 2 3 4 4 5 5 5 5 5 6 6 6 6 6 242.49029999999993 AuxInfo=1/0/N:12,9,8,10,11,1,2,3,6,7,5,4/E:(6,7,8)/CRV:3.3,4.3,9.2,10.2/rA:17nClClClSON2N2C3CC3CCHHHHH/rB:;;;;;s4;s6s7;s5;s4s5s6;s1s2s3s8;s9;s9;s9;s12;s12;s12;/rC:1.8148,-.9113,-1.6127;2.8459,.9961,.2754;1.5888,-1.4111,1.2196;-1.5272,2.125,.1724;-3.1749,.1312,-.2974;-.8779,-.2798,-.2312;.0897,1.7667,.2093;.2046,.5012,-.0155;-3.4935,-1.2693,-.5048;-1.9302,.4727,-.1544;1.5581,-.1565,-.0311;-3.4114,-2.0644,.7738;-4.5108,-1.2485,-.8876;-2.8439,-1.6731,-1.2813;-2.397,-2.1248,1.1644;-4.0619,-1.6498,1.5433;-3.7467,-3.0811,.5673; 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 651 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 124 Dim 486 ENuc 1168.8580803421 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 1.603e-04 Time for diagonalization 0.073 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.110 sec 17 17 17 16 8 7 7 6 6 6 6 6 1 1 1 1 1 242.49029999999993 AuxInfo=1/0/N:12,9,8,10,11,1,2,3,6,7,5,4/E:(6,7,8)/CRV:3.3,4.3,9.2,10.2/rA:17nClClClSON2N2C3CC3CCHHHHH/rB:;;;;;s4;s6s7;s5;s4s5s6;s1s2s3s8;s9;s9;s9;s12;s12;s12;/rC:1.8148,-.9113,-1.6127;2.8459,.9961,.2754;1.5888,-1.4111,1.2196;-1.5272,2.125,.1724;-3.1749,.1312,-.2974;-.8779,-.2798,-.2312;.0897,1.7667,.2093;.2046,.5012,-.0155;-3.4935,-1.2693,-.5048;-1.9302,.4727,-.1544;1.5581,-.1565,-.0311;-3.4114,-2.0644,.7738;-4.5108,-1.2485,-.8876;-2.8439,-1.6731,-1.2813;-2.397,-2.1248,1.1644;-4.0619,-1.6498,1.5433;-3.7467,-3.0811,.5673; 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" 242.49029999999993 AuxInfo=1/0/N:12,9,8,10,11,1,2,3,6,7,5,4/E:(6,7,8)/CRV:3.3,4.3,9.2,10.2/rA:17nClClClSON2N2C3CC3CCHHHHH/rB:;;;;;s4;s6s7;s5;s4s5s6;s1s2s3s8;s9;s9;s9;s12;s12;s12;/rC:1.8148,-.9113,-1.6127;2.8459,.9961,.2754;1.5888,-1.4111,1.2196;-1.5272,2.125,.1724;-3.1749,.1312,-.2974;-.8779,-.2798,-.2312;.0897,1.7667,.2093;.2046,.5012,-.0155;-3.4935,-1.2693,-.5048;-1.9302,.4727,-.1544;1.5581,-.1565,-.0311;-3.4114,-2.0644,.7738;-4.5108,-1.2485,-.8876;-2.8439,-1.6731,-1.2813;-2.397,-2.1248,1.1644;-4.0619,-1.6498,1.5433;-3.7467,-3.0811,.5673; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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! ( 0.0s) GEPOL surface points 972 GEPOL Volume 1785.9664 GEPOL Surface-area 921.1757 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -2157.12660306 1168.85808034 -3325.98468340 -5297.77960409 1971.79492068 -0.01047973 -4310.17286406 2153.04626100 2.00189515 61.999986978471 61.999986978471 123.999973956941 -117.783238077580 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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-11.8818 -11.7206 -11.5953 -11.5675 -11.0798 -10.8647 -10.7770 -9.6479 0.6631 1.2619 1.8062 1.9175 2.4751 3.5782 3.8935 4.0084 4.4200 4.6720 5.0406 5.5956 5.6875 5.8631 6.2318 6.3644 6.9079 7.3003 7.6170 7.8026 8.0414 8.2175 8.3515 8.6029 8.7639 8.8752 9.2215 9.4157 9.4440 9.5729 9.6847 9.8945 10.0862 10.4195 10.7235 10.9184 11.0545 11.4257 11.6010 11.6651 11.8519 12.0746 12.1615 12.2858 12.5437 12.7073 13.0249 13.1503 13.3911 13.5640 13.5834 13.6992 13.9968 14.2549 14.5447 14.6499 14.8063 15.0122 15.4879 15.5132 15.6226 15.8875 16.2831 16.3740 16.7424 17.2175 17.5160 17.6919 18.0524 18.9609 19.1278 19.1796 19.3653 19.5442 20.0426 20.4017 20.5525 20.6530 20.9515 21.6451 21.9466 22.1050 22.5125 23.0071 23.1672 23.3243 23.6408 24.0199 24.2913 24.4060 24.7267 25.1050 25.2977 26.0751 26.6150 27.4131 27.5749 27.9696 28.3438 28.8916 29.1504 29.9087 30.1131 30.6512 31.2426 31.4901 31.6040 31.9670 32.1643 32.6413 33.1182 33.2516 33.5385 33.7409 34.0683 34.2465 34.8323 35.6035 35.9525 36.1575 37.6056 38.0654 38.4130 38.8437 39.2295 39.8053 40.4051 40.9403 41.2170 41.3795 41.5205 41.6197 42.0036 42.2449 42.6159 42.8848 43.4430 43.7223 44.1646 44.4523 44.6340 44.9611 45.2179 45.3111 46.0037 46.2151 46.7498 46.8643 47.5130 47.8197 48.4354 48.6294 49.3044 49.7298 49.8903 50.1390 50.4094 50.5577 50.7056 50.7470 50.8763 51.3182 51.4567 51.6425 52.1116 52.3362 52.7169 52.7731 53.3331 53.6769 54.1334 54.2841 54.8246 55.1040 55.7191 55.8884 56.2058 56.4834 56.7883 57.3084 57.6119 57.7821 58.2363 58.3008 58.5423 58.9070 59.1270 59.1870 59.2959 59.5015 59.6119 59.7964 59.9733 60.3172 60.7377 61.2148 61.5563 61.9350 62.0712 62.2303 62.7812 62.8752 62.9206 63.4684 63.7460 64.0905 64.2368 64.4509 64.6874 65.0024 65.4723 65.9834 66.6854 67.0033 67.7577 68.2953 68.5059 69.1123 70.1112 70.3644 70.7940 71.9294 72.6909 72.8319 73.0801 73.1050 73.5304 74.0239 74.8436 75.1463 77.8781 78.4754 78.6153 78.9961 79.4173 80.0035 80.5587 80.8858 81.0214 81.5038 82.5564 82.8203 83.0083 83.2195 83.6407 83.6885 84.6579 85.1452 85.3361 85.9208 86.2564 86.3110 86.5875 87.2689 87.4218 87.7275 88.2261 88.4627 89.0582 89.8376 90.1719 90.8223 91.0518 91.1332 92.0991 92.3851 93.0758 93.3506 93.4124 94.2194 95.0815 95.6615 95.9914 96.5334 96.9184 98.1014 98.7840 98.8649 99.3914 99.9220 100.3370 100.7104 101.1195 101.8193 102.2335 102.7626 102.8497 103.3236 104.0287 104.5024 104.8765 105.5576 105.7834 105.9505 106.9947 107.6100 107.8740 108.3801 108.6640 108.8446 109.7817 111.0581 111.5439 111.6724 111.8504 112.3348 112.9837 113.1032 113.6115 114.4949 114.6692 115.1148 116.1853 116.9538 117.2368 118.3472 118.8110 119.5635 119.8202 121.0858 121.5105 122.4516 123.9103 124.8093 124.9570 126.6164 127.9451 128.3224 129.4512 130.0962 131.9276 132.3524 133.5907 134.0268 134.1631 135.0516 135.2693 136.1222 136.4331 137.9231 138.1306 138.7995 139.9124 141.0600 141.6727 142.5665 143.3210 143.8331 144.2677 145.3211 146.2012 147.7627 148.1726 148.4720 148.8011 149.0557 149.9731 150.4243 150.8445 151.6195 151.8775 152.8630 153.5676 154.3847 156.4429 157.0021 157.6838 158.5283 162.6537 163.3925 164.6436 167.8497 169.0160 177.0691 181.5775 184.6224 185.2100 186.0753 186.1834 188.8270 191.7454 192.2584 200.2579 203.4699 206.7614 220.5558 221.4618 221.5010 221.5926 222.2232 222.9187 223.7780 223.9617 224.7232 225.3079 225.4902 226.2243 227.4732 227.6469 228.7815 242.8549 256.2761 259.7330 294.2272 294.5504 294.8938 295.8209 296.4802 296.4995 308.8970 310.2487 311.8086 551.3298 599.3293 629.9479 635.9026 639.1620 646.6212 693.5319 696.8489 700.6908 878.8468 885.3801 1208.0709 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N N C C C C C H H H H H -0.043165 -0.021376 -0.043668 0.175354 -0.279222 -0.368643 -0.280483 0.117084 0.057194 0.323150 0.117372 -0.253415 0.119241 0.101583 0.087223 0.092191 0.099579 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N N C C C C C H H H H H 17.0432 17.0214 17.0437 15.8246 8.2792 7.3686 7.2805 5.8829 5.9428 5.6769 5.8826 6.2534 0.8808 0.8984 0.9128 0.9078 0.9004 17.0000 17.0000 17.0000 16.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0432 -0.0214 -0.0437 0.1754 -0.2792 -0.3686 -0.2805 0.1171 0.0572 0.3231 0.1174 -0.2534 0.1192 0.1016 0.0872 0.0922 0.0996 1.2376 1.2678 1.2369 2.6765 2.1611 3.0187 2.9693 4.2000 3.8048 4.1546 4.5777 3.9244 0.9933 1.0068 1.0143 1.0043 1.0065 1.2376 1.2678 1.2369 2.6765 2.1611 3.0187 2.9693 4.2000 3.8048 4.1546 4.5777 3.9244 0.9933 1.0068 1.0143 1.0043 1.0065 -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 1.1632 1.1942 1.1627 1.1480 0.1229 1.2726 0.8248 1.2544 1.3249 1.5287 1.7098 1.0028 0.9646 0.9799 0.9913 0.9884 0.9864 0.9806 0 10 1 10 2 10 3 6 3 7 3 9 4 8 4 9 5 7 5 9 6 7 7 10 8 11 8 12 8 13 11 14 11 15 11 16 -0.006795694 -2157.133398754590 -24.89151 22.92062 -1.97089 -7.45454 6.71672 -0.73782 1.19104 -1.32842 -0.13738 2.10895 5.36052