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 1865.9071490416 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 7.895e-06 Time for diagonalization 0.480 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.698 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 "1-OCTANOL" 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 9.8629 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: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1537 GEPOL Volume 2258.9915 GEPOL Surface-area 1133.3397 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1272.30307862 1865.90714904 -3138.21022766 -5450.00760343 2311.79737577 -0.02531398 -2539.99109241 1267.68801380 2.00364054 81.999959969808 81.999959969808 163.999919939616 -108.336517350966 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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78.1269 78.3071 78.5508 78.6300 78.6717 78.8094 78.9154 79.0737 79.1199 79.4276 79.5598 79.6371 79.8603 79.8804 79.9794 80.2908 80.4425 80.7360 80.8683 81.0893 81.1802 81.2268 81.5690 81.6479 81.7563 82.0975 82.2126 82.4153 82.5059 82.8322 82.9653 82.9679 83.0896 83.2383 83.5822 83.6215 83.7465 83.8086 84.0233 84.2569 84.3979 84.4953 84.8208 84.8624 85.0303 85.1495 85.5054 85.5789 85.7710 85.8917 85.9553 86.0669 86.2364 86.3976 86.4571 86.6850 86.9896 87.3786 87.4329 87.6171 87.8542 87.9669 88.1631 88.3651 88.5429 88.7339 88.8580 89.0438 89.1303 89.2944 89.3643 89.5055 89.5919 89.8577 90.0416 90.1368 90.2588 90.4454 90.7069 90.8173 90.8837 90.9498 91.0533 91.3590 91.4744 91.5593 91.8609 92.1554 92.3246 92.4376 92.7476 92.8826 92.9555 93.1311 93.3249 93.3465 93.5779 93.9413 94.1986 94.2680 94.6603 94.7155 95.0045 95.1670 95.2038 95.3015 95.5140 95.7050 95.9123 96.1017 96.3401 96.5055 97.1964 97.2238 97.4893 97.6062 97.6671 97.8237 98.1385 98.3962 98.5547 98.6658 98.8465 98.9459 99.2070 99.2988 99.5430 99.6291 99.7191 99.9432 100.1335 100.1688 100.4496 100.6242 100.8551 100.8961 101.1830 101.3203 101.5158 101.6367 101.9263 102.2157 102.6920 102.9606 103.0862 103.2689 103.3650 103.4815 103.6283 103.7296 104.0792 104.3308 104.4030 104.6398 104.9852 105.1712 105.6400 105.8143 105.9773 106.0499 106.3223 106.3985 106.5803 106.8011 106.8598 106.9756 107.1337 107.3057 107.5903 107.8015 108.0816 108.4104 108.5650 108.9360 109.0548 109.1830 109.3185 109.5345 109.7597 109.8712 110.0468 110.2869 110.4269 110.7866 110.8592 111.4431 111.8213 111.9199 112.0291 112.2642 112.4371 112.5192 112.7941 113.1910 113.4445 113.5443 113.6987 113.9192 114.0807 114.1212 114.5519 114.5910 114.8401 115.0540 115.2310 115.3317 115.6840 115.7925 115.8186 116.4704 117.0052 117.2364 117.2923 117.7184 118.0095 118.1551 118.2224 118.2399 118.4637 118.7646 118.8319 118.9207 119.0316 119.2754 119.4195 119.5668 120.0158 120.1708 120.4612 120.5599 120.6298 120.8473 120.8745 120.9818 121.0859 121.2579 121.8429 121.9664 122.0336 122.5403 123.1899 123.4147 123.5954 123.8427 124.8755 126.0116 126.2731 126.4758 126.5569 126.7426 126.8352 127.2434 127.3978 127.6937 128.4045 128.6684 128.9195 129.0107 129.3270 129.9611 130.3123 130.6934 131.1432 131.1812 131.3899 131.5815 131.5875 131.7499 131.9408 132.0538 132.0795 132.2725 132.7089 133.0519 133.2364 133.6850 134.1829 134.5525 134.7914 135.0714 135.3998 136.0817 136.5999 136.7309 137.4291 137.7552 138.1517 138.2733 138.4175 138.5253 138.6499 138.8423 138.9994 139.1879 139.1979 139.5082 140.7035 141.1521 141.2513 141.6268 141.9684 142.7977 142.8218 143.0879 143.3788 143.4697 143.5718 143.6664 144.0094 144.1121 144.3552 144.7140 144.8944 145.4522 145.6840 145.7730 146.3453 146.3564 147.0270 147.2998 147.9534 148.1601 148.4040 148.6242 148.7720 149.1138 149.3493 149.5836 150.2391 150.2973 150.5466 150.7120 151.1630 151.5747 151.8797 152.3139 152.9229 154.5702 154.9073 155.3035 155.8205 156.4689 156.6535 156.8035 156.9797 157.2093 157.2908 157.4826 157.8598 158.3359 158.3998 158.9292 159.0786 159.1630 159.5412 159.9708 161.0593 161.2215 161.5015 166.6087 169.6806 170.3330 170.5292 172.4223 174.2982 174.9912 175.7087 183.2736 186.9008 189.4252 189.4552 189.8555 189.9034 190.2716 192.7146 192.7369 193.3479 195.9213 196.4303 197.2397 199.9609 199.9680 205.8520 205.8764 211.9162 211.9231 229.7064 229.7340 235.2148 235.3681 240.9407 240.9613 247.7218 247.7692 247.9709 248.0118 341.8787 616.5753 618.6704 628.8984 629.0278 631.0453 631.5640 633.4476 633.8658 636.4407 637.3720 639.8971 640.3206 645.8090 648.9220 653.4242 653.9488 878.6732 883.9924 901.6158 1562.4857 1562.6021 -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 0.530361 -0.221988 -0.221546 0.141024 -0.363992 -0.417987 -0.197407 -0.090057 -0.118811 -0.397802 -0.116938 -0.145782 -0.160808 -0.160072 -0.219951 -0.221291 -0.216653 -0.215830 0.057866 0.312104 0.304579 0.072050 0.121742 0.128225 0.113278 0.115617 0.106082 0.138741 0.139011 0.138156 0.136502 0.149627 0.151390 0.149975 0.149605 0.171863 0.159117 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 13.4696 9.2220 9.2215 6.8590 7.3640 7.4180 6.1974 6.0901 6.1188 6.3978 6.1169 6.1458 6.1608 6.1601 6.2200 6.2213 6.2167 6.2158 5.9421 5.6879 5.6954 5.9279 0.8783 0.8718 0.8867 0.8844 0.8939 0.8613 0.8610 0.8618 0.8635 0.8504 0.8486 0.8500 0.8504 0.8281 0.8409 14.0000 9.0000 9.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5304 -0.2220 -0.2215 0.1410 -0.3640 -0.4180 -0.1974 -0.0901 -0.1188 -0.3978 -0.1169 -0.1458 -0.1608 -0.1601 -0.2200 -0.2213 -0.2167 -0.2158 0.0579 0.3121 0.3046 0.0721 0.1217 0.1282 0.1133 0.1156 0.1061 0.1387 0.1390 0.1382 0.1365 0.1496 0.1514 0.1500 0.1496 0.1719 0.1591 4.0288 1.0566 1.0568 3.3641 2.8397 3.0238 3.8220 3.6710 3.7245 3.8745 3.8075 3.8469 3.8550 3.8670 3.9218 3.9225 3.9150 3.9176 4.0395 3.8877 3.8896 4.0200 1.0025 0.9996 1.0089 1.0066 1.0254 0.9967 0.9974 0.9971 0.9974 0.9977 0.9972 0.9976 0.9986 0.9932 0.9946 4.0288 1.0566 1.0568 3.3641 2.8397 3.0238 3.8220 3.6710 3.7245 3.8745 3.8075 3.8469 3.8550 3.8670 3.9218 3.9225 3.9150 3.9176 4.0395 3.8877 3.8896 4.0200 1.0025 0.9996 1.0089 1.0066 1.0254 0.9967 0.9974 0.9971 0.9974 0.9977 0.9972 0.9976 0.9986 0.9932 0.9946 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8924 0.9739 0.9891 0.9636 1.0001 1.0012 1.0334 0.9087 1.3647 1.5925 1.5618 1.3927 0.9780 0.9628 1.2965 1.3152 1.3091 1.3378 0.9658 0.9695 0.9715 1.4028 0.9823 1.4066 0.9876 1.4017 0.9876 1.4055 0.9780 1.4081 0.9872 1.4047 0.9856 1.4060 0.9862 1.4038 0.9856 0.9558 0.9664 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 -0.018356920 -1272.321435536423 -4.80992 3.52663 -1.28329 8.84948 -9.47040 -0.62092 6.28719 -5.89769 0.38950 1.47787 3.75644