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 1864.2958224040 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 8.078e-06 Time for diagonalization 0.486 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.207 sec Total time needed 0.696 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 1500 GEPOL Volume 2262.2247 GEPOL Surface-area 1130.3197 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1272.30151988 1864.29582240 -3136.59734229 -5446.70742623 2310.11008395 -0.02734350 -2539.98935069 1267.68783080 2.00363945 81.999918834349 81.999918834349 163.999837668698 -108.334938811410 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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77.9443 78.2097 78.4160 78.5921 78.6551 78.7702 78.8902 79.0605 79.1140 79.3101 79.3932 79.6694 79.7591 79.9158 80.0793 80.2624 80.4696 80.5420 81.0089 81.0698 81.1894 81.3147 81.4617 81.5804 81.9146 82.1315 82.1645 82.3009 82.4434 82.6897 82.7692 82.9652 83.0444 83.2773 83.4562 83.5560 83.8288 83.8486 83.9703 84.2106 84.3004 84.5092 84.7189 84.9694 85.1920 85.2332 85.2960 85.6770 85.7761 85.8787 86.0625 86.0869 86.1877 86.5069 86.7281 86.9040 87.0094 87.1862 87.4095 87.6522 87.8177 88.0525 88.3023 88.4284 88.6358 88.7253 88.7932 89.0560 89.1691 89.2901 89.3790 89.5361 89.6730 89.9017 89.9915 90.0628 90.2328 90.5630 90.6904 90.7234 90.8938 90.9379 91.2142 91.2477 91.4997 91.6713 91.7867 91.9804 92.2514 92.4561 92.6668 92.7757 92.8857 93.0697 93.1837 93.4248 93.6080 93.9417 94.0380 94.2937 94.7098 94.7815 94.9396 95.0837 95.2005 95.2793 95.3656 95.5793 96.0082 96.0453 96.1752 96.4317 97.0187 97.2437 97.4331 97.5881 97.7501 98.0315 98.0557 98.2537 98.4360 98.5185 98.7950 98.9434 99.0684 99.3900 99.4938 99.5542 99.6634 99.8166 100.0798 100.2262 100.5380 100.6225 100.7476 100.9034 101.0318 101.3619 101.6170 101.8224 102.0550 102.6463 103.0037 103.0777 103.1375 103.3377 103.3834 103.5816 103.6608 103.7158 103.9198 104.2884 104.5312 104.7210 104.7618 104.8669 105.6886 105.8465 105.9674 106.1328 106.2893 106.5109 106.5914 106.7261 106.9176 106.9774 107.1651 107.3515 107.4980 107.8059 108.1957 108.2402 108.4853 108.5463 108.7008 108.9288 109.0439 109.3646 109.5454 109.7385 109.9237 110.1252 110.5301 110.6123 110.9350 111.2774 111.6335 111.9067 112.1303 112.3441 112.3967 112.4911 112.9373 113.1921 113.4135 113.6783 113.7438 113.8442 114.0466 114.2048 114.3014 114.5883 114.7330 115.0784 115.2593 115.3154 115.6254 115.9365 116.2448 116.3766 116.9309 117.1925 117.4194 117.5705 117.6537 118.1741 118.2543 118.3321 118.4563 118.6421 118.7719 118.8455 119.0904 119.1818 119.3853 119.7393 119.9395 120.1134 120.3395 120.6129 120.7055 120.8403 120.8467 121.0474 121.3932 121.7383 121.8732 122.1046 122.4329 122.7064 123.1209 123.2295 123.5327 124.1017 124.8601 125.9882 126.1985 126.2513 126.5959 126.6775 126.9387 127.2574 127.4146 128.0532 128.4526 128.7686 128.9918 129.1299 129.3132 129.9517 130.4345 130.5307 130.9840 131.1366 131.4273 131.5093 131.6737 131.7182 131.8483 132.0054 132.0418 132.1049 132.5036 133.0820 133.1571 133.7496 133.9984 134.2335 134.7329 135.0752 135.7066 136.2446 136.7933 137.0650 137.5172 137.7331 137.9519 138.2592 138.3210 138.4510 138.7051 138.8263 138.9705 139.0911 139.1934 139.7530 140.0440 140.2540 141.0771 141.6078 141.8381 142.2240 142.9130 143.0963 143.4340 143.4985 143.6235 143.9758 144.0403 144.1439 144.3574 144.4916 144.7614 144.9361 145.5015 146.2226 146.4349 146.6179 147.0614 147.3557 147.8591 148.0457 148.3176 148.3630 148.7315 149.0042 149.2204 149.5874 149.7744 150.1925 150.4946 150.7804 151.0413 151.2754 151.7709 152.3824 153.1347 154.1919 154.8568 155.1944 155.3809 156.1078 156.3620 156.6289 156.8051 157.0743 157.1848 157.3133 157.7349 158.2607 158.3431 159.0343 159.1659 159.3736 159.7748 159.9553 161.1542 161.2721 161.6274 166.5435 169.6788 170.3169 170.5641 172.0179 174.3769 175.0033 175.6540 183.3343 187.3961 189.4084 189.4525 189.8530 189.9029 190.3169 192.7114 192.7429 193.4771 195.8997 196.4482 196.5593 199.9624 199.9835 205.8623 205.8886 211.9404 211.9565 229.6915 229.7324 235.2309 235.3717 240.9363 240.9643 247.7045 247.7693 247.9752 248.0246 342.1001 617.0613 618.8132 628.7173 629.0288 631.0853 631.5460 633.4089 633.9966 636.4008 637.3498 640.0940 640.6643 645.1634 649.0272 653.4139 654.0083 878.3076 883.5157 900.2043 1562.5107 1562.6063 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 0.506499 -0.220490 -0.221653 0.111130 -0.332532 -0.411726 -0.184168 -0.116214 -0.072050 -0.399189 -0.163846 -0.124334 -0.158804 -0.152727 -0.214741 -0.228183 -0.211207 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-0.2282 -0.2112 -0.2203 0.0496 0.3051 0.3125 0.0482 0.1385 0.1269 0.1192 0.1172 0.1058 0.1382 0.1400 0.1368 0.1392 0.1511 0.1499 0.1504 0.1500 0.1762 0.1594 4.0767 1.0586 1.0571 3.3937 2.8785 3.0284 3.7966 3.7635 3.6763 3.8979 3.8688 3.8048 3.8697 3.8652 3.9158 3.9388 3.9159 3.9211 4.0506 3.8922 3.8885 4.0543 0.9969 1.0103 1.0080 1.0068 1.0104 1.0006 0.9906 0.9998 0.9956 0.9976 0.9981 0.9986 0.9973 0.9904 0.9969 4.0767 1.0586 1.0571 3.3937 2.8785 3.0284 3.7966 3.7635 3.6763 3.8979 3.8688 3.8048 3.8697 3.8652 3.9158 3.9388 3.9159 3.9211 4.0506 3.8922 3.8885 4.0543 0.9969 1.0103 1.0080 1.0068 1.0104 1.0006 0.9906 0.9998 0.9956 0.9976 0.9981 0.9986 0.9973 0.9904 0.9969 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 0.9051 1.0076 0.9928 0.9699 1.0012 1.0011 1.0758 0.8708 1.3644 1.6244 1.5652 1.3949 0.9699 0.9739 1.3176 1.3364 1.2926 1.3185 0.9695 0.9707 0.9686 1.4094 0.9862 1.4048 0.9806 1.4068 0.9748 1.4103 0.9823 1.4024 0.9862 1.4113 0.9867 1.4058 0.9850 1.4026 0.9860 0.9555 0.9656 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 -0.018570254 -1272.320090137708 -0.37384 1.98134 1.60750 10.66387 -10.17549 0.48838 7.03106 -6.20743 0.82362 1.87108 4.75591