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 1882.2368688730 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 7.480e-06 Time for diagonalization 0.445 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.197 sec Total time needed 0.644 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 1381 GEPOL Volume 2257.4868 GEPOL Surface-area 1109.4422 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1272.29215186 1882.23686887 -3154.52902073 -5482.56272762 2328.03370689 -0.02989398 -2540.02393943 1267.73178758 2.00359726 82.000054454821 82.000054454821 164.000108909643 -108.344949571744 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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77.9400 78.0411 78.3552 78.4877 78.6770 78.7486 78.9210 78.9817 79.2560 79.3634 79.5850 79.6775 79.8181 79.8342 80.2429 80.3026 80.6152 80.7577 80.9696 81.0454 81.3353 81.6449 81.6668 81.9023 81.9919 82.0414 82.2914 82.5761 82.7564 82.8388 83.0850 83.1016 83.2514 83.3714 83.4789 83.5063 83.9069 84.1938 84.2383 84.2507 84.5421 84.6695 84.7608 84.8488 85.3022 85.4389 85.5079 85.7089 85.8867 85.9874 86.0437 86.2632 86.3514 86.4519 86.6584 87.0371 87.2163 87.2255 87.5262 87.7146 88.0149 88.1033 88.2755 88.5233 88.6904 88.8911 88.9507 89.0754 89.1539 89.2832 89.5229 89.6090 89.7512 89.9362 90.1742 90.2574 90.4739 90.5837 90.7227 90.9390 91.1246 91.2526 91.3357 91.4960 91.7517 91.8076 91.9127 92.1500 92.2419 92.4084 92.6220 92.8396 93.1795 93.3056 93.3269 93.6524 93.7934 94.2626 94.4018 94.5181 94.6701 94.7177 94.8219 95.2604 95.3835 95.4944 95.5439 95.5758 95.9946 96.2512 96.4052 96.6776 97.2642 97.3601 97.5789 97.7495 97.8308 98.1088 98.2235 98.2666 98.6679 98.6843 98.9530 99.0453 99.0972 99.3781 99.5738 99.6404 99.8755 100.0580 100.2199 100.4111 100.5716 100.6342 100.9040 101.1438 101.2129 101.5063 101.5463 101.8431 102.1843 102.3547 102.8684 103.0883 103.1522 103.2629 103.2971 103.5346 103.7477 104.0007 104.0438 104.2708 104.6451 104.8377 104.8842 105.4605 105.7921 105.9560 106.1519 106.1927 106.3165 106.4309 106.6845 106.8153 106.8880 107.0366 107.4169 107.4877 107.7710 107.9676 108.1517 108.4467 108.6459 108.7557 108.9740 109.1810 109.3462 109.4966 109.7101 109.8112 110.0802 110.3574 110.4445 110.5972 111.0859 111.4029 111.7790 111.8385 112.0505 112.1913 112.3602 112.6829 112.7982 113.0779 113.6638 113.7960 113.8715 114.0388 114.2015 114.2929 114.4842 114.7029 114.8239 115.0343 115.3227 115.4310 115.6671 115.7608 116.3011 116.4732 116.8179 117.0859 117.4010 117.5607 118.0838 118.1766 118.2821 118.3818 118.5505 118.7597 118.8096 118.9207 119.1512 119.2875 119.4767 119.5751 119.9620 120.4405 120.5184 120.7600 120.7733 120.9765 121.1342 121.2937 121.3515 121.6506 121.7060 121.9830 122.4512 122.8895 123.2841 123.3499 123.7027 124.1290 125.3764 125.6024 126.1454 126.4086 126.7181 126.7492 126.9100 127.2469 127.6387 128.0114 128.3817 128.8066 129.1918 129.2863 129.3224 130.1036 130.4480 130.8124 131.3054 131.4234 131.6232 131.6393 131.7889 132.0204 132.0543 132.1206 132.3437 132.5788 132.7399 133.1305 133.6365 134.0320 134.5241 134.8352 135.0003 135.1980 135.5818 136.2057 136.4629 136.9725 137.3609 137.9079 138.0661 138.3329 138.3551 138.5752 138.7290 138.8882 139.0084 139.1063 139.3884 139.9371 140.4837 140.9125 141.0301 141.5431 141.9001 142.5641 142.7036 143.3525 143.4812 143.5892 143.7128 143.9650 144.0832 144.3512 144.3898 144.7642 145.0443 145.3434 146.0095 146.1863 146.5447 147.0133 147.3593 147.5358 148.0549 148.3034 148.4576 148.7589 148.9947 149.1282 149.4950 149.7530 150.0731 150.3559 150.3612 151.1810 151.4572 151.6481 152.1411 152.6933 152.8781 154.3656 155.2526 155.3729 155.9981 156.2075 156.4697 156.8329 157.0296 157.0975 157.4608 157.6997 157.8085 158.3751 158.7864 158.8621 159.1020 159.5073 159.7222 159.9787 161.0382 161.2727 161.4869 166.5192 169.8623 170.1003 170.8644 172.5256 174.5632 174.8939 175.4061 183.0502 187.6020 189.4077 189.4427 189.8436 189.8918 190.1751 192.7082 192.7191 193.6071 195.9591 196.3230 197.0123 199.9504 199.9568 205.8504 205.8674 211.9005 211.9423 229.6906 229.7179 235.2246 235.2999 240.9328 240.9373 247.7067 247.7773 247.9603 248.0351 342.5996 616.7711 619.5619 628.5828 629.3208 631.2731 631.9054 633.2621 633.9981 636.6013 636.9592 639.0152 640.9960 645.7474 649.9562 653.3944 653.9623 878.6048 883.3613 900.3130 1562.5076 1562.6238 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 0.491999 -0.222812 -0.224537 0.133131 -0.359374 -0.409215 -0.190179 -0.122456 -0.101952 -0.420743 -0.127187 -0.112151 -0.173729 -0.099013 -0.229698 -0.243432 -0.229818 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0.8725 1.3664 1.6056 1.5514 1.4009 0.9666 0.9896 1.3437 1.3126 1.2888 1.3323 0.9688 0.9689 0.9695 1.4075 0.9763 1.3995 0.9862 1.4134 0.9779 1.4042 0.9668 1.4029 0.9861 1.4044 0.9891 1.4092 0.9856 1.4072 0.9886 0.9589 0.9663 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 -0.019237388 -1272.311389244101 0.08591 1.61131 1.69722 9.55894 -9.27784 0.28110 7.11560 -6.89397 0.22163 1.73456 4.40890