Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Si F F N N N 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 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/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 1245 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 903 ENuc 1872.6315787678 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 7.959e-06 Time for diagonalization 0.509 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.215 sec Total time needed 0.727 sec 14 9 9 7 7 7 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 1 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/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" 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Si F N C H 2.4700 1.7300 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! ( 0.3s) GEPOL surface points 1416 GEPOL Volume 2255.9319 GEPOL Surface-area 1120.0463 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1272.29162056 1872.63157877 -3144.92319933 -5463.38683340 2318.46363407 -0.03064723 -2539.99897607 1267.70735551 2.00361619 82.000035006181 82.000035006181 164.000070012363 -108.339123704638 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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77.9413 78.3645 78.4554 78.6043 78.7785 78.9089 78.9265 79.1338 79.1590 79.4553 79.5820 79.7269 79.8294 79.9278 80.0928 80.2351 80.5133 80.6474 81.0928 81.1157 81.1491 81.3284 81.5288 81.6902 82.0634 82.1969 82.2092 82.4077 82.5190 82.7658 82.8333 82.9788 83.1298 83.2841 83.4776 83.6305 83.8204 83.9090 84.1589 84.2949 84.3702 84.5850 84.7745 85.0548 85.2407 85.3730 85.4756 85.7342 85.7517 85.9174 86.1080 86.3113 86.3542 86.5030 86.8390 87.0068 87.0803 87.3008 87.5903 87.8355 87.8653 87.9670 88.3858 88.4931 88.6201 88.7464 88.8747 89.1304 89.2428 89.4181 89.5239 89.6923 89.7581 89.9362 89.9606 90.1645 90.3510 90.6895 90.8150 90.8547 90.8948 91.0894 91.3236 91.4474 91.5816 91.6977 91.8594 92.0648 92.3419 92.5442 92.6613 92.8134 93.0510 93.1812 93.3819 93.4245 93.6189 93.9895 94.1848 94.3431 94.7813 94.9404 94.9597 95.0646 95.1913 95.3665 95.4356 95.6740 96.1303 96.2275 96.3090 96.5988 97.0313 97.3438 97.4880 97.7094 97.8305 98.0364 98.0940 98.2857 98.5288 98.5610 98.9559 98.9941 99.0929 99.4450 99.5175 99.6677 99.7184 99.8043 100.1175 100.3119 100.7158 100.7296 100.8079 100.9239 101.1134 101.4595 101.7021 101.8716 102.1487 102.7616 103.0131 103.1011 103.1832 103.3450 103.4004 103.5950 103.6959 103.9267 103.9940 104.3947 104.5975 104.7866 104.8389 104.9825 105.7304 105.8302 106.0072 106.1364 106.3171 106.5133 106.6613 106.8120 106.9556 107.0971 107.2046 107.3858 107.6289 107.7553 108.2333 108.2674 108.5037 108.6088 108.9013 109.1257 109.2219 109.4379 109.6044 109.8496 110.0432 110.2386 110.7718 110.9056 111.0926 111.4068 111.7501 111.9507 112.1619 112.4246 112.4890 112.6835 113.0326 113.2344 113.4692 113.7511 113.8622 113.9061 114.1564 114.2313 114.3368 114.6158 114.9133 115.1074 115.3324 115.3686 115.7802 116.0157 116.2746 116.5952 116.9095 117.2842 117.5721 117.6048 117.7493 118.1711 118.3376 118.4089 118.5532 118.6386 118.8485 118.9798 119.1603 119.2574 119.4147 119.8384 120.0777 120.2576 120.5139 120.6976 120.7696 120.8816 120.9170 121.0982 121.5849 121.7573 121.9252 122.0882 122.6374 122.8161 123.0943 123.2404 123.7499 124.1236 124.9066 126.0566 126.2551 126.2748 126.6119 126.6865 126.9651 127.3274 127.6525 128.1534 128.5593 128.9352 129.0353 129.3321 129.5277 129.9694 130.5039 130.5988 131.0616 131.2094 131.4573 131.5790 131.7103 131.7882 131.9295 132.0513 132.1023 132.1498 132.5838 133.1570 133.2547 133.8387 134.0461 134.3106 134.8013 135.0499 135.6690 136.4171 136.8770 137.1002 137.5942 137.8597 137.9725 138.3111 138.4500 138.5356 138.7837 138.8470 139.0894 139.1539 139.2933 139.8225 140.2382 140.5097 141.2912 141.5253 141.8560 142.2019 142.9751 143.2593 143.5572 143.5645 143.6922 144.0705 144.1515 144.1851 144.3631 144.5602 144.8369 145.0474 145.6162 146.3350 146.4757 146.6835 146.9392 147.4787 147.8769 148.0254 148.3466 148.5320 148.8562 149.0268 149.2891 149.6398 149.8288 150.2973 150.5018 150.8054 151.1759 151.2106 151.8469 152.4909 153.1542 154.2960 155.1367 155.2492 155.4323 156.2744 156.3547 156.6891 156.7713 157.0895 157.3075 157.5252 157.8406 158.2586 158.4980 159.1033 159.2370 159.3747 159.6727 159.9100 161.2128 161.3131 161.6711 166.6786 169.7403 170.3069 170.7104 172.2022 174.4405 175.0935 175.6937 182.9712 187.3236 189.4125 189.4361 189.8654 189.8908 190.4358 192.7060 192.7152 193.4881 195.8887 196.4259 196.5426 199.9405 199.9455 205.8368 205.8491 211.8931 211.9169 229.6936 229.7138 235.2190 235.3542 240.9256 240.9342 247.7099 247.7596 247.9655 248.0058 342.0509 617.1570 619.3106 628.8241 629.1732 631.1516 631.6582 633.4604 634.0808 636.4367 637.3587 640.2971 641.0969 645.1287 649.6710 653.4581 654.0504 878.4804 883.7395 900.0422 1562.5053 1562.5975 0.0000000 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 Si F F N N N 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 0.511909 -0.222960 -0.224190 0.111705 -0.334224 -0.413884 -0.172873 -0.122006 -0.062833 -0.391148 -0.169879 -0.131249 -0.160029 -0.154667 -0.220108 -0.239278 -0.213812 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1.0761 0.8677 1.3720 1.6283 1.5572 1.3958 0.9701 0.9729 1.3132 1.3378 1.2839 1.3170 0.9693 0.9683 0.9689 1.4091 0.9894 1.4046 0.9842 1.4040 0.9770 1.4109 0.9827 1.4017 0.9863 1.4098 0.9877 1.4032 0.9858 1.4023 0.9866 0.9566 0.9662 0 6 0 7 0 8 0 9 1 19 2 20 3 4 3 6 3 18 4 21 5 18 5 21 6 22 6 23 7 10 7 12 8 11 8 13 9 24 9 25 9 26 10 14 10 27 11 15 11 28 12 16 12 29 13 17 13 30 14 19 14 31 15 20 15 32 16 19 16 33 17 20 17 34 18 35 21 36 -0.018988921 -1272.310609483378 -0.34095 2.03389 1.69294 10.68198 -10.07727 0.60471 7.11814 -6.28813 0.83001 1.98006 5.03292