Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 39 40 41 42 43 44 45 46 Cl Cl F O O O N C C C C C C C 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 H 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-1.7573,.0645,-1.5018;-4.4199,-.7669,-.7511;4.5456,-3.2247,.9659;1.0402,1.7493,.3314;.4484,3.6525,-.6708;2.0414,-3.1571,.1182;2.0665,1.8388,-2.9397;-2.1168,3.5149,1.149;-2.3905,2.697,-.063;-1.1118,2.4605,.7246;-2.8606,3.1922,2.4224;-1.8243,4.9852,.9833;-3.4113,1.6268,-.088;.169,2.7342,.0601;-3.2201,.4617,-.69;2.2926,1.7255,-.3335;2.9333,.4036,.0086;2.1265,1.8166,-1.7908;2.1756,-.7542,-.1329;4.24,.3391,.46;2.7128,-1.9793,.2125;4.7986,-.8947,.7729;4.0312,-2.0308,.6555;.6679,-3.1547,.2537;.0469,-2.5267,1.3257;-.0673,-3.8472,-.6938;-1.3344,-2.5889,1.4336;-1.448,-3.9179,-.5612;-2.0858,-3.2858,.4961;-2.2445,3.207,-1.0121;-1.1062,1.565,1.3351;-2.3018,3.5488,3.2887;-3.8345,3.6844,2.4295;-3.0251,2.1223,2.5535;-1.1218,5.3318,1.7428;-1.4204,5.2359,.0055;-2.7491,5.5507,1.1085;-4.368,1.8039,.3902;2.9276,2.558,-.0154;1.1588,-.7019,-.502;4.8283,1.2398,.5737;5.8187,-.9681,1.1258;.6271,-1.9953,2.0698;.4343,-4.3299,-1.5227;-1.8224,-2.0989,2.2657;-2.0245,-4.4622,-1.2974;-3.1614,-3.3366,.5918; 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 1623 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1173 ENuc 3121.9310729112 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 1 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 7.094e-06 Time for diagonalization 1.461 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.252 sec Total time needed 2.728 sec 17 17 9 8 8 8 7 6 6 6 6 6 6 6 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 1 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-1.7573,.0645,-1.5018;-4.4199,-.7669,-.7511;4.5456,-3.2247,.9659;1.0402,1.7493,.3314;.4484,3.6525,-.6708;2.0414,-3.1571,.1182;2.0665,1.8388,-2.9397;-2.1168,3.5149,1.149;-2.3905,2.697,-.063;-1.1118,2.4605,.7246;-2.8606,3.1922,2.4224;-1.8243,4.9852,.9833;-3.4113,1.6268,-.088;.169,2.7342,.0601;-3.2201,.4617,-.69;2.2926,1.7255,-.3335;2.9333,.4036,.0086;2.1265,1.8166,-1.7908;2.1756,-.7542,-.1329;4.24,.3391,.46;2.7128,-1.9793,.2125;4.7986,-.8947,.7729;4.0312,-2.0308,.6555;.6679,-3.1547,.2537;.0469,-2.5267,1.3257;-.0673,-3.8472,-.6938;-1.3344,-2.5889,1.4336;-1.448,-3.9179,-.5612;-2.0858,-3.2858,.4961;-2.2445,3.207,-1.0121;-1.1062,1.565,1.3351;-2.3018,3.5488,3.2887;-3.8345,3.6844,2.4295;-3.0251,2.1223,2.5535;-1.1218,5.3318,1.7428;-1.4204,5.2359,.0055;-2.7491,5.5507,1.1085;-4.368,1.8039,.3902;2.9276,2.558,-.0154;1.1588,-.7019,-.502;4.8283,1.2398,.5737;5.8187,-.9681,1.1258;.6271,-1.9953,2.0698;.4343,-4.3299,-1.5227;-1.8224,-2.0989,2.2657;-2.0245,-4.4622,-1.2974;-3.1614,-3.3366,.5918; 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" 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-1.7573,.0645,-1.5018;-4.4199,-.7669,-.7511;4.5456,-3.2247,.9659;1.0402,1.7493,.3314;.4484,3.6525,-.6708;2.0414,-3.1571,.1182;2.0665,1.8388,-2.9397;-2.1168,3.5149,1.149;-2.3905,2.697,-.063;-1.1118,2.4605,.7246;-2.8606,3.1922,2.4224;-1.8243,4.9852,.9833;-3.4113,1.6268,-.088;.169,2.7342,.0601;-3.2201,.4617,-.69;2.2926,1.7255,-.3335;2.9333,.4036,.0086;2.1265,1.8166,-1.7908;2.1756,-.7542,-.1329;4.24,.3391,.46;2.7128,-1.9793,.2125;4.7986,-.8947,.7729;4.0312,-2.0308,.6555;.6679,-3.1547,.2537;.0469,-2.5267,1.3257;-.0673,-3.8472,-.6938;-1.3344,-2.5889,1.4336;-1.448,-3.9179,-.5612;-2.0858,-3.2858,.4961;-2.2445,3.207,-1.0121;-1.1062,1.565,1.3351;-2.3018,3.5488,3.2887;-3.8345,3.6844,2.4295;-3.0251,2.1223,2.5535;-1.1218,5.3318,1.7428;-1.4204,5.2359,.0055;-2.7491,5.5507,1.1085;-4.368,1.8039,.3902;2.9276,2.558,-.0154;1.1588,-.7019,-.502;4.8283,1.2398,.5737;5.8187,-.9681,1.1258;.6271,-1.9953,2.0698;.4343,-4.3299,-1.5227;-1.8224,-2.0989,2.2657;-2.0245,-4.4622,-1.2974;-3.1614,-3.3366,.5918; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2763 GEPOL Volume 2986.4454 GEPOL Surface-area 1594.9339 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 4.5s) Overall time for CPCM initialization 4.6s -2149.92129198 3121.93107291 -5271.85236489 -9157.69156179 3885.83919690 -0.04101474 -4293.39533154 2143.47403957 2.00300785 111.999929973747 111.999929973747 223.999859947495 -159.164847026458 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 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28.1459 28.3207 28.4762 28.6103 28.8682 29.0471 29.1597 29.2817 29.3448 29.3912 29.5691 29.6609 29.8538 30.0538 30.1552 30.2115 30.3443 30.5264 30.6019 30.7779 30.8799 30.9004 31.1083 31.2147 31.3679 31.7616 31.8195 31.8799 31.9513 32.2125 32.3502 32.4270 32.5754 32.6704 32.7892 32.9286 32.9732 33.1331 33.2025 33.4555 33.5547 33.7271 33.8127 34.0423 34.0850 34.2956 34.4130 34.4824 34.6992 34.8414 34.9380 35.2726 35.3998 35.4772 35.7658 35.9718 36.1047 36.2882 36.3498 36.4801 36.5967 36.7420 36.8045 36.9442 37.0195 37.2678 37.3725 37.4439 37.5843 37.7307 37.8449 37.9799 38.1418 38.1951 38.3651 38.4491 38.6152 38.7867 38.8201 38.8910 39.0057 39.0663 39.2009 39.3363 39.4079 39.5284 39.6534 39.9550 40.0938 40.2632 40.4665 40.5462 40.6735 40.9259 41.0343 41.0830 41.2688 41.4036 41.6739 41.8045 41.8899 42.1615 42.3292 42.4183 42.5760 42.6688 42.8685 42.9695 43.1093 43.2377 43.4503 43.6431 43.7424 43.7975 43.9283 44.0960 44.2644 44.3281 44.4062 44.4924 44.5415 44.7155 44.8067 45.1050 45.2753 45.4165 45.4670 45.5401 45.7319 45.9527 46.0398 46.0962 46.2557 46.5402 46.6763 46.7163 46.9479 47.1148 47.3028 47.4847 47.6297 47.7465 47.9299 48.0887 48.2509 48.4578 48.5145 48.8119 49.0811 49.1895 49.2627 49.3829 49.5500 49.8396 49.9298 50.1873 50.2006 50.4417 50.7094 50.8831 51.2011 51.4128 51.4578 51.7277 51.8564 51.9826 52.1064 52.2433 52.3865 52.4759 52.7078 53.0923 53.2623 53.3443 53.4093 53.5089 53.6240 53.8213 53.9791 54.0683 54.5413 54.7096 55.1084 55.2279 55.3933 55.6607 55.8001 55.9075 56.1125 56.2907 56.3846 56.4706 56.5406 56.8088 57.0705 57.1814 57.2659 57.4560 57.6458 57.8131 57.9281 58.2647 58.3239 58.4595 58.7299 58.9581 59.1806 59.2179 59.3955 59.4772 59.6193 59.7630 60.0660 60.1784 60.4665 60.5505 60.7363 60.8282 61.2278 61.5911 61.8961 62.1755 62.2881 62.4040 62.5077 62.6882 62.8848 63.1422 63.3037 63.3674 63.6534 63.8589 64.0629 64.3515 64.4513 64.6251 64.7194 65.0563 65.1907 65.3028 65.3306 65.6087 65.9510 66.0068 66.2410 66.5728 66.6830 66.8116 67.0581 67.2302 67.3286 67.4438 67.5974 67.7080 67.9422 68.0529 68.2200 68.5146 68.6253 69.0574 69.2188 69.4199 69.7213 69.8022 70.0272 70.3961 70.8452 70.9718 71.2220 71.3261 71.4612 71.6720 71.9640 72.1741 72.6080 72.7285 73.0572 73.1379 73.5419 73.6941 74.0441 74.1958 74.3516 74.7504 74.8981 75.0216 75.1678 75.3319 75.7944 75.9193 76.0982 76.2041 76.4743 76.6018 76.7098 76.8789 77.0790 77.4046 77.4916 77.5858 77.7924 77.8194 77.9153 78.0393 78.4181 78.4950 78.6161 78.8576 78.9788 79.0097 79.1472 79.2215 79.3550 79.3808 79.6064 79.7843 79.8377 79.9682 80.1546 80.2747 80.3566 80.5907 80.6900 80.8655 81.2975 81.3234 81.4678 81.4779 81.7709 81.8731 82.0556 82.1164 82.2945 82.3492 82.4543 82.5037 82.7475 82.8007 82.8459 82.9483 83.1197 83.3288 83.3940 83.5476 83.6240 83.6619 83.8046 84.0663 84.2657 84.4828 84.6569 84.8499 84.9753 85.1996 85.2291 85.3204 85.4392 85.5652 85.7624 85.7967 85.8791 85.9385 86.1433 86.3070 86.4163 86.5382 86.6695 86.7514 86.8557 87.0207 87.0605 87.1960 87.4468 87.5191 87.8673 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105.7093 105.8215 105.8978 106.1547 106.2675 106.3697 106.4896 106.6387 106.8047 106.8570 107.0526 107.2376 107.6099 107.7580 107.8401 108.0829 108.1414 108.4702 108.5151 108.7301 108.8307 109.0673 109.3078 109.5247 109.7197 109.7632 109.9054 109.9538 110.2519 110.4291 110.5142 110.8159 110.9911 111.0506 111.2769 111.3802 111.4567 111.7124 111.8898 112.1117 112.2612 112.5544 112.6659 112.7490 112.9885 113.0913 113.2370 113.5160 113.7091 113.8354 113.9528 114.0586 114.3598 114.4525 114.7266 114.8923 115.0485 115.0856 115.1827 115.4072 115.7070 115.7831 115.8317 116.0484 116.2009 116.2451 116.4557 116.7469 116.9076 117.0788 117.2000 117.3160 117.4022 117.4840 117.5869 117.7136 117.8943 118.0900 118.2213 118.4179 118.5060 118.7096 118.9172 119.0634 119.2716 119.3863 119.4881 119.6706 119.7993 119.9221 120.1014 120.1452 120.2018 120.4765 120.5134 120.8021 121.0177 121.3086 121.6548 121.8364 121.8950 122.1667 122.2475 122.5039 122.7051 123.2438 123.4900 123.6444 124.0105 124.3072 124.8052 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