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 1847.6928679729 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 8.080e-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 0.195 sec Total time needed 0.678 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! ( 0.3s) GEPOL surface points 1607 GEPOL Volume 2243.7907 GEPOL Surface-area 1144.6452 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1272.30195906 1847.69286797 -3119.99482703 -5413.36622884 2293.37140180 -0.02617688 -2539.98322646 1267.68126740 2.00364499 81.999948497567 81.999948497567 163.999896995135 -108.334008455870 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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77.8189 78.0605 78.2559 78.3879 78.6067 78.6402 78.7465 78.8369 79.1165 79.3873 79.5529 79.6679 79.7466 79.8639 79.9808 80.2565 80.3192 80.6071 80.7657 80.9824 81.0363 81.2362 81.2873 81.7183 81.9673 82.1213 82.1574 82.2399 82.4173 82.7143 82.8307 82.9386 83.0978 83.1365 83.3582 83.5559 83.7983 83.9040 84.0157 84.1709 84.4329 84.5035 84.6333 84.7590 85.0210 85.0803 85.2474 85.4630 85.5980 85.7560 85.9944 86.1717 86.3575 86.5534 86.6435 86.8181 87.0302 87.4312 87.5056 87.5424 87.7697 87.8510 88.1120 88.3031 88.4645 88.5531 88.6660 88.7631 89.0098 89.0650 89.2798 89.3686 89.5103 89.6259 89.8071 89.9575 90.1014 90.3079 90.5736 90.6558 90.8876 91.1611 91.2546 91.3601 91.4653 91.6759 91.8747 92.0916 92.2077 92.4125 92.6351 92.8563 92.9801 93.0982 93.1542 93.3235 93.4693 93.9142 93.9972 94.0965 94.3293 94.4480 94.8175 94.9339 95.0869 95.2449 95.2977 95.5020 95.7181 96.0243 96.4352 96.5815 96.8912 97.3084 97.4216 97.8246 97.8638 97.9481 98.1987 98.2399 98.3980 98.4722 98.6297 98.8003 99.2901 99.3837 99.5298 99.5884 99.7156 99.7918 100.0693 100.1284 100.3231 100.5264 100.7661 100.8206 101.0244 101.1381 101.6517 101.8739 102.4169 102.6303 102.6675 102.8874 103.1107 103.1332 103.2284 103.4005 103.5193 103.8037 103.9997 104.3681 104.5168 104.6963 105.0099 105.2084 105.6504 105.8571 106.0343 106.0603 106.2645 106.5335 106.6152 106.7719 106.8729 107.0013 107.0658 107.1440 107.6686 107.8207 107.9845 108.2522 108.4331 108.5314 108.8408 108.9952 109.2162 109.3660 109.4615 109.5890 109.7424 109.8541 110.4129 110.7485 111.0024 111.1397 111.3842 111.8903 112.0693 112.2323 112.3784 112.5118 112.8008 113.1998 113.4858 113.6649 113.7875 113.8486 113.9726 114.1498 114.3348 114.3822 114.9689 115.1846 115.2168 115.2742 115.6797 115.8392 116.0083 116.1058 116.7408 116.9926 117.3672 117.4995 117.7178 117.9946 118.2553 118.4460 118.6037 118.6490 118.7272 118.8239 119.1910 119.5186 119.6726 119.7516 119.9459 120.2566 120.5325 120.6362 120.8049 120.8283 120.9827 121.2374 121.5065 121.5595 121.8448 121.9771 122.4515 122.6838 122.9837 123.0703 123.2530 123.5968 125.2266 125.7032 126.0221 126.2525 126.5253 126.6628 126.7841 127.2540 127.4924 127.9970 128.4131 128.6177 128.8961 129.1309 129.2966 129.9996 130.1015 130.5448 130.8755 131.2743 131.3297 131.5390 131.5879 131.7734 131.8791 132.0058 132.0276 132.1302 132.4203 132.6388 133.3203 133.6405 134.1059 134.3477 134.6964 134.9437 135.6508 136.1288 136.2916 136.6535 137.3887 137.9317 138.0362 138.2666 138.3274 138.4542 138.5892 138.6843 138.9223 139.0087 139.2583 139.5553 139.9662 140.3562 141.0339 141.4826 141.9460 142.5684 143.0606 143.2479 143.4460 143.5151 143.6050 143.9035 143.9968 144.0441 144.3699 144.4359 144.6739 144.9372 145.3754 145.5911 146.1134 146.9344 147.2639 147.3881 147.4059 147.9187 148.1203 148.3696 148.6530 149.0067 149.2775 149.5076 149.9277 150.0319 150.2940 150.6594 151.1960 151.6288 152.1296 152.5414 153.2394 154.2778 154.9385 155.0917 155.4456 156.0554 156.4219 156.7081 156.7772 156.8534 157.1102 157.3672 157.7240 158.1761 158.4367 158.5839 159.0130 159.4501 159.6001 159.9995 161.1997 161.2782 161.7946 166.9127 169.8831 169.9162 170.2726 172.0435 174.4712 174.6711 175.4775 183.3498 188.1701 189.4159 189.4371 189.8507 189.9071 190.2126 192.7140 192.7312 193.1023 195.9557 196.2411 196.3586 199.9605 199.9824 205.8566 205.9012 211.9218 211.9560 229.6893 229.7200 235.1866 235.2772 240.9409 240.9598 247.7030 247.7493 247.9711 248.0256 342.1931 616.1467 617.0046 628.1308 629.3528 631.1085 631.6866 633.3963 633.5608 636.4728 636.8408 639.6968 640.4037 645.0675 649.1131 653.2705 653.9694 877.6180 882.7752 900.3785 1562.4646 1562.5650 -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 0.459641 -0.220839 -0.221068 0.112844 -0.352004 -0.421721 -0.183417 -0.128045 -0.052652 -0.469402 -0.123340 -0.130920 -0.113147 -0.145041 -0.228724 -0.227816 -0.223804 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