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 1887.7681857830 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 8.017e-06 Time for diagonalization 0.471 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 0.671 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 1412 GEPOL Volume 2251.2734 GEPOL Surface-area 1123.9500 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1272.30146456 1887.76818578 -3160.06965034 -5493.64342120 2333.57377086 -0.02687237 -2539.97943945 1267.67797488 2.00364721 81.999998689757 81.999998689757 163.999997379514 -108.334218963388 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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78.0214 78.2166 78.4362 78.4967 78.6425 78.8202 78.9673 79.1374 79.2688 79.4120 79.4789 79.6725 79.8310 79.8792 80.0494 80.2079 80.2456 80.7003 80.7568 81.1688 81.2672 81.4773 81.5433 81.6555 81.8173 82.2349 82.3604 82.4903 82.5185 82.7155 82.7957 82.8491 82.9401 83.2385 83.2940 83.5740 83.7370 84.0040 84.1116 84.2862 84.4353 84.5449 84.7700 85.0129 85.1156 85.2197 85.3755 85.6179 85.7905 85.8741 85.9466 86.1656 86.3515 86.4489 86.7037 87.0584 87.1953 87.3156 87.3724 87.7490 87.9052 88.1731 88.3058 88.6013 88.6905 88.7446 88.8485 88.9478 89.2185 89.2381 89.3842 89.6025 89.6411 89.8050 89.9262 90.1294 90.2495 90.3978 90.6152 90.8080 91.1710 91.2551 91.3036 91.3486 91.6285 91.7208 91.8272 92.0560 92.3568 92.4336 92.7888 92.8222 92.9609 93.2238 93.3962 93.6056 93.8061 93.9510 94.1303 94.2526 94.5056 94.5933 94.8814 95.0117 95.1993 95.2857 95.4098 95.5406 95.9621 96.1698 96.2755 96.5945 97.3129 97.4280 97.6469 97.6865 97.9049 98.0420 98.0516 98.2909 98.4866 98.5287 98.6216 98.9891 99.0388 99.2622 99.4326 99.6032 99.8339 100.0126 100.1648 100.2379 100.3775 100.5346 100.6646 101.0706 101.2296 101.3760 101.7755 101.9603 102.1104 102.3595 102.7672 103.0261 103.1309 103.2776 103.3920 103.4280 103.5800 103.8445 104.0432 104.5028 104.6065 104.6936 104.7491 105.1486 105.6520 106.0394 106.0785 106.2237 106.2765 106.6109 106.7812 106.8810 106.9715 107.0992 107.2934 107.4014 107.4815 107.8759 108.0416 108.3293 108.5237 108.6640 108.8109 109.1448 109.3972 109.6783 109.7510 109.8061 110.0252 110.3956 110.5541 110.6692 111.0830 111.5066 111.7464 112.0572 112.1173 112.4798 112.5741 112.8274 113.0175 113.1128 113.2142 113.4010 113.7853 113.9266 114.0626 114.2352 114.4238 114.7283 114.9220 115.0310 115.1146 115.3308 115.3659 115.8212 116.0398 116.0681 116.6865 117.3781 117.6632 117.7830 117.8907 117.9479 118.2876 118.3873 118.4378 118.4716 118.7593 118.8465 119.0524 119.2013 119.3261 119.5981 120.1578 120.3315 120.4609 120.6632 120.7270 120.8482 120.9628 121.0991 121.3289 121.8416 122.0044 122.0691 122.2030 122.7770 122.9881 123.3654 123.5927 124.1449 125.0611 125.9033 126.1398 126.4828 126.5511 126.7152 126.8474 126.9785 127.3643 128.0796 128.1670 128.7054 129.0112 129.1517 129.6598 130.1517 130.5089 130.5747 130.9357 131.0723 131.3327 131.5742 131.5983 131.7141 131.9533 131.9926 132.1103 132.2299 132.5996 133.2254 133.3190 133.8595 133.9787 134.5061 134.7950 134.9244 135.6963 136.0027 136.8523 137.1368 137.4790 137.8200 138.0511 138.2903 138.3073 138.4579 138.6461 138.7653 139.1244 139.2600 139.4424 139.5683 140.1510 140.3375 141.1240 141.5710 142.0477 142.4847 142.9914 143.1179 143.3092 143.4800 143.5839 143.8201 143.9803 144.0731 144.1187 144.5122 144.7451 144.9670 145.4105 145.5910 146.3795 146.5470 147.2969 147.3661 148.0584 148.2203 148.2880 148.5205 148.7485 149.0685 149.2702 149.3729 149.7560 150.2527 150.3638 150.7441 151.0546 151.2577 151.9256 152.5035 153.2954 154.5106 155.0712 155.2407 155.4865 156.0261 156.2646 156.5357 156.8655 156.9574 157.0616 157.3647 157.6665 158.1696 158.5280 159.0522 159.1624 159.2935 159.7432 160.1823 161.2448 161.3272 161.8875 166.9238 169.7489 170.2939 170.3926 172.0083 174.3722 175.0798 175.4630 183.3948 187.6459 189.4042 189.4449 189.8510 189.9015 190.3912 192.7076 192.7411 193.1342 195.9165 196.3022 196.4635 199.9734 199.9886 205.8875 205.9052 211.9535 211.9692 229.6924 229.7263 235.2083 235.3710 240.9417 240.9651 247.7075 247.7615 247.9794 248.0431 341.9320 616.8020 618.9224 628.7539 628.8862 631.0828 631.7190 633.4717 634.0258 636.6462 637.4326 639.2414 640.7190 645.1359 649.4169 653.4182 653.8399 877.9373 883.0896 900.2136 1562.5048 1562.6299 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 0.439508 -0.221187 -0.219957 0.128335 -0.342338 -0.408252 -0.187896 -0.053620 -0.016964 -0.430492 -0.154814 -0.143895 -0.133337 -0.192133 -0.234319 -0.224791 -0.223353 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1.0716 0.8688 1.3636 1.6239 1.5630 1.3962 0.9767 0.9690 1.2757 1.3243 1.3187 1.2898 0.9709 0.9697 0.9701 1.4154 0.9905 1.4087 0.9860 1.4051 0.9752 1.4061 0.9868 1.4079 0.9867 1.4028 0.9860 1.4077 0.9867 1.4080 0.9847 0.9571 0.9657 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 -0.019213844 -1272.320678405211 -1.28857 0.75814 -0.53043 6.65740 -6.92135 -0.26395 12.17082 -9.98407 2.18675 2.26560 5.75869