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 1877.9256959076 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 7.889e-06 Time for diagonalization 0.467 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.204 sec Total time needed 0.674 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 1345 GEPOL Volume 2249.6715 GEPOL Surface-area 1116.9370 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1272.29136654 1877.92569591 -3150.21706245 -5474.01298497 2323.79592252 -0.03072181 -2540.00518354 1267.71381700 2.00361087 82.000027871615 82.000027871615 164.000055743229 -108.340152038202 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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77.9430 78.3947 78.5537 78.6605 78.7566 78.8117 78.9673 79.1289 79.2550 79.5183 79.6086 79.7328 79.8191 79.9208 80.0761 80.2687 80.5348 80.8174 80.9594 81.1272 81.2304 81.3311 81.5639 81.6049 82.1370 82.1533 82.2242 82.4018 82.5104 82.7705 82.8530 82.9287 83.0990 83.4170 83.6082 83.7052 83.8404 83.8902 84.2088 84.3444 84.3835 84.7004 84.7251 85.1669 85.2551 85.4744 85.6610 85.6999 85.7577 85.9337 86.0658 86.2776 86.4303 86.5787 86.7652 87.0268 87.1063 87.3318 87.6144 87.7575 87.9507 88.0915 88.3931 88.4806 88.7614 88.7883 88.9074 89.1047 89.2287 89.4183 89.5684 89.6718 89.8424 89.8653 90.0090 90.2756 90.3504 90.6708 90.6987 90.8164 90.9554 91.0913 91.4214 91.4872 91.6469 91.8186 91.8578 92.0083 92.3706 92.4855 92.6847 92.8232 92.9900 93.1909 93.3656 93.5542 93.6730 94.0219 94.2319 94.4079 94.7704 94.8955 94.9016 95.0891 95.1892 95.2841 95.4558 95.7084 96.0536 96.1657 96.3005 96.4765 97.2130 97.3645 97.5325 97.6700 97.8031 97.9996 98.0896 98.3850 98.4966 98.6773 98.9230 99.0186 99.0442 99.3586 99.5615 99.6605 99.6885 99.7634 100.1908 100.3709 100.7196 100.7615 100.9873 101.0705 101.1702 101.4307 101.5614 101.7311 102.2158 102.6302 102.8806 103.1153 103.2210 103.2467 103.4176 103.6342 103.7713 103.9368 104.0047 104.4698 104.6277 104.7779 104.9328 105.0182 105.7430 105.8229 106.0170 106.1684 106.2631 106.4988 106.7418 106.8243 106.9503 107.1296 107.2888 107.4890 107.7508 107.8068 108.1848 108.2419 108.4082 108.6043 108.8532 109.1290 109.3632 109.5739 109.5950 109.8576 110.0085 110.2737 110.7152 110.8947 111.0618 111.5810 111.7146 112.0037 112.1793 112.3031 112.5381 112.7906 113.1142 113.2091 113.4189 113.7384 113.7990 113.9939 114.0588 114.1549 114.3295 114.6808 114.9344 115.0874 115.2754 115.3855 115.8583 115.9037 116.2307 116.4438 116.7801 117.3029 117.5741 117.6742 117.7424 118.1398 118.3466 118.3760 118.5134 118.7628 118.9354 118.9769 119.1155 119.2051 119.4183 119.8819 120.1906 120.3285 120.5869 120.7053 120.8654 120.8847 120.9495 121.0875 121.5561 121.6893 121.9189 122.0794 122.6355 122.7499 123.1323 123.4462 123.8197 124.1250 124.9838 126.0502 126.2331 126.4190 126.5356 126.6354 126.9338 127.2954 127.6573 128.2003 128.5667 128.8944 128.9705 129.2007 129.7470 129.9707 130.3751 130.7202 131.0537 131.2550 131.4215 131.5195 131.6918 131.7478 131.8951 132.0432 132.1356 132.1375 132.6474 133.0321 133.3684 133.7833 133.9978 134.3247 134.8489 135.0958 135.7667 136.3993 136.7293 136.9900 137.6422 137.8816 137.9357 138.3294 138.4514 138.5698 138.7636 138.8683 139.1122 139.1705 139.3226 139.6988 140.3046 140.5655 141.3041 141.5095 141.9526 142.2745 143.0591 143.3000 143.4815 143.6911 143.7634 144.0085 144.1380 144.1903 144.4667 144.7187 144.8275 144.9144 145.6101 146.1243 146.4803 146.5189 146.8877 147.5704 147.8915 148.0150 148.3298 148.4756 148.8298 149.0870 149.2939 149.7049 149.8670 150.2743 150.5570 150.7595 151.1975 151.3302 151.9524 152.4275 153.2263 154.3493 155.1071 155.2666 155.4952 156.2378 156.3841 156.7688 156.8101 157.0895 157.1955 157.4696 157.8226 158.2842 158.5572 159.1934 159.2689 159.4551 159.6353 160.1061 161.2081 161.2906 161.9326 166.8044 169.7349 170.3381 170.7462 172.2171 174.4260 175.1907 175.7385 183.0100 187.3422 189.4144 189.4409 189.8640 189.8941 190.3885 192.7062 192.7112 193.5621 195.8992 196.4529 196.5315 199.9337 199.9441 205.8269 205.8387 211.8724 211.9078 229.6973 229.7184 235.2122 235.3674 240.9247 240.9313 247.7132 247.7675 247.9621 248.0002 342.0868 617.0252 619.6878 629.0147 629.1494 631.1489 631.6517 633.4398 634.1150 636.4280 637.3631 639.7973 641.0391 645.6006 649.7725 653.5184 654.0183 878.6115 883.8411 900.0233 1562.4948 1562.6151 -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 0.500750 -0.224550 -0.223184 0.115292 -0.327325 -0.414351 -0.175920 -0.072528 -0.115859 -0.382935 -0.147236 -0.159128 -0.133294 -0.166643 -0.229331 -0.223037 -0.233326 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