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 1884.9017456220 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 7.299e-06 Time for diagonalization 0.485 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 0.692 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 1325 GEPOL Volume 2261.4134 GEPOL Surface-area 1108.3127 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1272.29142521 1884.90174562 -3157.19317083 -5487.88992456 2330.69675373 -0.03008585 -2540.00171224 1267.71028703 2.00361371 82.000060498737 82.000060498737 164.000120997474 -108.341102321295 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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77.8360 78.1746 78.3334 78.5465 78.6158 78.7396 78.8572 78.9407 79.1767 79.3629 79.5740 79.6291 79.7895 79.8912 80.1411 80.2948 80.4713 80.7030 80.9119 81.0248 81.5100 81.6075 81.7082 81.7776 81.9105 82.1150 82.2583 82.6298 82.6638 82.8096 82.9657 83.0270 83.2332 83.3085 83.4495 83.5554 83.8732 84.1339 84.2066 84.3245 84.4655 84.6131 84.7186 84.8079 85.3738 85.4909 85.5283 85.6876 85.9154 85.9719 86.0823 86.2235 86.3850 86.4235 86.5799 86.9385 87.2139 87.3205 87.7230 87.7415 87.9922 88.1306 88.3113 88.5159 88.7529 88.9245 88.9626 89.0456 89.1272 89.3551 89.5277 89.6192 89.7840 89.9876 90.0836 90.2452 90.3633 90.5700 90.7703 90.9846 91.0882 91.2365 91.3799 91.5082 91.6179 91.7923 91.8492 92.1321 92.1742 92.6358 92.7811 92.7988 93.1443 93.2649 93.3272 93.6739 93.9094 94.2275 94.4726 94.5436 94.6512 94.7638 94.8672 95.1404 95.2615 95.4906 95.5898 95.7786 96.0094 96.1807 96.4265 96.6655 97.1568 97.3798 97.6203 97.6694 97.7962 98.0959 98.1639 98.2534 98.6923 98.7752 98.8431 98.9516 99.0658 99.3815 99.5472 99.6929 99.7550 100.1396 100.2042 100.3017 100.6084 100.7669 100.9205 101.0026 101.1303 101.1977 101.5117 101.9603 102.2703 102.3277 102.7433 103.0972 103.1543 103.2544 103.3297 103.4915 103.7416 103.8396 104.0367 104.3738 104.6670 104.8066 104.8708 105.4246 105.8003 105.9504 106.0979 106.2193 106.3522 106.5093 106.7120 106.8334 106.8729 107.1017 107.4092 107.4892 107.6468 108.0041 108.1668 108.3732 108.6911 108.8427 108.9464 109.0993 109.3547 109.4471 109.7561 109.8135 110.0564 110.2418 110.4256 110.6172 111.1536 111.5294 111.6582 111.9079 111.9988 112.2501 112.3297 112.6769 113.0559 113.1281 113.5630 113.6717 113.7938 113.9634 114.0970 114.3105 114.4424 114.8111 114.8461 115.1767 115.3529 115.5007 115.5562 115.7343 116.0362 116.3825 116.7508 116.9797 117.3577 117.6153 117.9116 118.1676 118.3228 118.3896 118.5171 118.7701 118.8888 118.9326 119.2070 119.3515 119.4514 119.7773 120.1632 120.3809 120.4063 120.7662 120.8439 121.0088 121.2070 121.3144 121.3546 121.5206 121.7493 121.9715 122.5899 122.7555 123.2468 123.3534 123.7001 123.9632 125.2748 125.5965 126.1252 126.3925 126.7016 126.7749 126.9074 127.1873 127.6025 128.1056 128.3273 128.8376 129.1600 129.2716 129.5532 130.3196 130.4546 130.7445 131.2456 131.4021 131.6366 131.6817 131.7863 131.9248 131.9713 132.1033 132.2859 132.4364 132.8248 133.0843 133.5805 134.1115 134.5709 134.8963 134.9255 135.1682 135.4327 136.3273 136.4845 136.9178 137.3094 137.7812 137.9960 138.2637 138.4057 138.5737 138.8137 138.9539 139.1178 139.2554 139.5281 139.8343 140.4096 140.9228 140.9900 141.4552 141.8027 142.4295 142.8984 143.3545 143.4100 143.5822 143.6495 143.9798 144.1106 144.3351 144.3881 144.6321 144.9733 145.2237 146.0331 146.1308 146.5001 146.9066 147.0949 147.3601 147.9489 148.3249 148.3978 148.8079 149.0223 149.0908 149.3934 149.6202 149.9742 150.2793 150.4896 151.2112 151.3432 151.6004 152.1469 152.9025 152.9438 154.2715 155.1564 155.4108 155.9357 156.3195 156.5624 156.7096 156.9173 157.1384 157.4617 157.6722 157.7812 158.3156 158.7676 158.9368 159.0845 159.3665 159.7889 160.0071 161.2318 161.3083 161.5090 166.6214 169.8698 170.1042 170.8018 172.3716 174.5477 174.9142 175.3693 182.9786 187.5744 189.4070 189.4417 189.8390 189.8944 190.2024 192.7027 192.7181 193.5919 195.9594 196.2630 196.8500 199.9454 199.9501 205.8424 205.8677 211.8985 211.9219 229.6920 229.7175 235.2227 235.3051 240.9265 240.9363 247.7124 247.7796 247.9656 248.0416 342.3679 616.8302 619.7729 628.4256 629.2894 631.2676 631.9702 633.2989 634.0321 636.6536 636.9303 638.3352 640.9574 645.4785 649.9762 653.4488 653.9470 878.4521 883.3621 900.2616 1562.5147 1562.6603 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 0.469378 -0.222781 -0.224364 0.135072 -0.356957 -0.408858 -0.212872 -0.108117 -0.099882 -0.418680 -0.117671 -0.114736 -0.168943 -0.089395 -0.231576 -0.245471 -0.237832 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1.0720 0.8656 1.3649 1.6100 1.5524 1.4004 0.9700 0.9875 1.3482 1.2891 1.2907 1.3149 0.9703 0.9695 0.9677 1.4036 0.9771 1.4001 0.9865 1.4146 0.9839 1.4029 0.9670 1.4043 0.9863 1.4037 0.9890 1.4090 0.9859 1.4078 0.9887 0.9587 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 -0.019336868 -1272.310762079303 0.45394 1.30570 1.75964 9.41398 -9.08752 0.32646 7.86596 -7.34861 0.51736 1.86295 4.73524