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 1874.4137816367 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 7.995e-06 Time for diagonalization 0.484 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.196 sec Total time needed 0.682 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 1318 GEPOL Volume 2259.1453 GEPOL Surface-area 1123.1221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -1272.30077698 1874.41378164 -3146.71455862 -5467.02635494 2320.31179632 -0.02718505 -2539.98551593 1267.68473895 2.00364131 81.999922107502 81.999922107502 163.999844215005 -108.334498310883 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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77.9538 78.1899 78.4541 78.6172 78.7188 78.7760 78.9628 79.0466 79.2158 79.3991 79.4831 79.6981 79.7888 79.9145 80.0240 80.1925 80.5125 80.7401 80.8796 81.1011 81.2560 81.4274 81.5263 81.6278 82.0357 82.1175 82.2270 82.3756 82.4368 82.6526 82.8006 82.9466 83.0672 83.4211 83.5558 83.6945 83.8087 83.9505 84.1364 84.2985 84.3243 84.5732 84.6144 85.1104 85.1667 85.3043 85.4974 85.6038 85.7334 85.9068 85.9722 86.1169 86.2851 86.4457 86.5895 86.9460 87.1320 87.2147 87.6218 87.6710 87.9268 88.1114 88.4313 88.4728 88.7107 88.7848 88.8826 89.0103 89.1611 89.3773 89.4896 89.5516 89.7009 89.8121 90.0247 90.1874 90.4019 90.6111 90.6551 90.7246 90.9201 91.0502 91.3228 91.3948 91.4658 91.7326 91.9012 91.9805 92.3105 92.3491 92.7333 92.7939 92.8952 93.1509 93.2767 93.5004 93.5837 93.9564 94.1608 94.3328 94.6766 94.7360 94.9165 95.0233 95.1562 95.1874 95.3709 95.5827 95.8791 96.1261 96.2391 96.3282 97.2095 97.2599 97.5125 97.6417 97.7185 97.9265 98.0825 98.3784 98.4443 98.6446 98.8773 98.9471 98.9819 99.2725 99.5253 99.6149 99.6254 99.8007 100.1054 100.3305 100.5971 100.7078 100.9019 101.0099 101.1270 101.3259 101.4419 101.6435 102.1014 102.5390 102.9689 103.0738 103.1673 103.2477 103.3932 103.5620 103.7051 103.8211 104.0029 104.3284 104.5616 104.7631 104.8769 104.9195 105.7331 105.7859 105.9872 106.1450 106.2651 106.5305 106.6852 106.7876 106.8952 107.0947 107.1675 107.4284 107.6340 107.7433 108.0717 108.2996 108.3301 108.5914 108.7396 108.9957 109.1381 109.5544 109.6250 109.7838 109.9724 110.1955 110.5588 110.6138 111.0133 111.3409 111.6824 111.9436 112.1664 112.2914 112.5113 112.6142 113.0403 113.1208 113.3297 113.7018 113.7066 113.8277 114.0138 114.0784 114.2730 114.6446 114.7804 114.9976 115.2190 115.3439 115.4981 115.8089 116.1747 116.1908 116.7924 117.2260 117.3969 117.6056 117.7913 118.1249 118.2926 118.3264 118.3915 118.7229 118.8032 118.9213 119.0388 119.1675 119.4244 119.7674 120.0672 120.2345 120.4563 120.6480 120.7890 120.8356 120.9222 121.0466 121.5454 121.7304 121.8596 122.0169 122.5236 122.5841 123.0845 123.4808 123.5574 124.0668 124.9231 126.0345 126.2184 126.3394 126.5415 126.6213 126.9007 127.1703 127.3736 128.0164 128.4757 128.8209 128.8991 129.0975 129.4355 129.9282 130.2619 130.7538 130.9528 131.1890 131.3726 131.4557 131.6268 131.7419 131.8172 131.9946 132.0723 132.1080 132.6344 132.9470 133.3808 133.7514 133.9866 134.2654 134.8063 135.1361 135.8209 136.2443 136.6617 137.0455 137.5216 137.8139 137.8794 138.2802 138.3258 138.4884 138.7388 138.8164 139.0421 139.1084 139.1571 139.6755 140.1514 140.3203 141.0756 141.6216 142.0020 142.3989 142.9575 143.1550 143.3955 143.5519 143.6297 143.9053 144.0242 144.1077 144.4044 144.6873 144.7594 144.8536 145.5299 146.2301 146.3333 146.4067 146.9618 147.5836 147.8576 148.0168 148.2884 148.3564 148.7087 149.0094 149.1840 149.5768 149.8510 150.2170 150.5080 150.8811 151.2015 151.2696 151.8397 152.2530 153.0915 154.2077 154.9496 155.1696 155.3962 156.0682 156.3724 156.6860 156.8185 157.0374 157.0975 157.3952 157.7277 158.2794 158.4262 159.1527 159.1969 159.4086 159.8028 160.1018 161.1707 161.2708 161.8245 166.6052 169.6695 170.3115 170.5439 172.0738 174.3483 175.0959 175.6411 183.3621 187.3656 189.4123 189.4608 189.8519 189.9067 190.2530 192.7116 192.7447 193.5307 195.9170 196.4729 196.5970 199.9609 199.9837 205.8546 205.8852 211.9244 211.9442 229.6967 229.7428 235.2218 235.3903 240.9363 240.9674 247.7095 247.7823 247.9738 248.0291 341.9628 616.9124 619.5734 628.8739 629.0718 631.1026 631.5677 633.3816 634.0263 636.3960 637.3216 639.5138 640.7405 645.6135 649.0820 653.4580 653.9586 878.6407 883.8100 900.0985 1562.4935 1562.6414 -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 0.489771 -0.221951 -0.220663 0.116377 -0.325056 -0.410781 -0.190908 -0.087798 -0.105108 -0.382933 -0.136472 -0.164588 -0.122994 -0.154667 -0.225402 -0.211977 -0.226888 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1.0827 0.8707 1.3681 1.6222 1.5662 1.3901 0.9760 0.9701 1.3140 1.2987 1.3381 1.3144 0.9680 0.9701 0.9678 1.4083 0.9890 1.4065 0.9778 1.4029 0.9806 1.4090 0.9863 1.4019 0.9861 1.4039 0.9847 1.4121 0.9876 1.4037 0.9854 0.9555 0.9668 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 -0.018961555 -1272.319738534551 -5.00798 3.54948 -1.45850 9.26806 -9.57903 -0.31097 7.66570 -6.38524 1.28046 1.96558 4.99612