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 1883.8768959771 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 7.814e-06 Time for diagonalization 0.473 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.203 sec Total time needed 0.679 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 "WATER" 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 78.3550 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: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1428 GEPOL Volume 2248.0709 GEPOL Surface-area 1113.9169 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1272.29082678 1883.87689598 -3156.16772276 -5485.97163123 2329.80390848 -0.03080734 -2540.00003959 1267.70921281 2.00361409 81.999874126889 81.999874126889 163.999748253779 -108.339848704074 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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77.9544 78.3753 78.5884 78.6884 78.7689 78.8996 78.9926 79.1023 79.2481 79.5558 79.5859 79.7148 79.8263 79.9345 80.0931 80.2196 80.5679 80.8859 80.9433 81.1337 81.3290 81.4251 81.5482 81.6768 82.1018 82.2240 82.2972 82.4328 82.5411 82.7715 82.8948 82.9251 83.1437 83.5349 83.5796 83.7887 83.9074 84.0062 84.2624 84.3470 84.4247 84.6368 84.7241 85.1796 85.2494 85.4963 85.6441 85.6811 85.7413 85.9140 86.1344 86.2947 86.4080 86.7165 86.8141 87.0396 87.2132 87.3726 87.7222 87.7904 87.9677 88.0790 88.4156 88.5087 88.7163 88.8479 88.9456 89.0684 89.2630 89.4738 89.5589 89.7173 89.8016 89.9755 90.0835 90.3293 90.4717 90.5815 90.6796 91.0022 91.0469 91.2060 91.4659 91.5411 91.6293 91.7564 91.9766 92.0014 92.3922 92.5180 92.6595 92.8590 93.0728 93.1673 93.3760 93.5809 93.6397 94.0974 94.2957 94.4289 94.7103 94.8580 94.9843 95.1363 95.1850 95.2054 95.4594 95.7847 96.0792 96.1884 96.3637 96.5184 97.2325 97.3625 97.5281 97.7184 97.7738 97.9707 98.1292 98.4009 98.5214 98.7238 98.9266 99.0149 99.0781 99.3146 99.5647 99.6677 99.7756 99.7770 100.1760 100.3812 100.7060 100.7549 100.9849 101.1592 101.2116 101.4136 101.6020 101.6873 102.1543 102.6469 102.9214 103.1238 103.1856 103.2931 103.4536 103.6153 103.7639 104.0318 104.1191 104.5051 104.6627 104.8431 104.9645 105.1012 105.7312 105.8249 106.0283 106.1994 106.2877 106.5506 106.8038 106.8356 107.0096 107.0881 107.3334 107.5538 107.6877 107.8577 108.0323 108.3332 108.4361 108.6030 108.8541 109.1405 109.4676 109.6048 109.7050 109.9017 110.0281 110.3540 110.7338 110.9592 111.0321 111.7145 111.7870 112.0581 112.2016 112.2821 112.5972 112.8547 113.1124 113.2063 113.3843 113.7884 113.8089 113.9082 114.0612 114.1845 114.3128 114.7189 114.9792 115.0757 115.2712 115.4462 115.6856 115.8435 116.2094 116.3374 116.7087 117.3134 117.5484 117.7040 117.8354 118.1587 118.3361 118.4243 118.5373 118.7172 118.8998 119.0116 119.1550 119.2106 119.4450 119.8612 120.2355 120.3633 120.6850 120.7101 120.8749 120.9721 121.0056 121.1207 121.5887 121.7394 121.9093 122.0590 122.7108 122.8474 123.1260 123.5445 123.7790 124.1224 125.0457 126.0782 126.2312 126.3595 126.5230 126.6559 127.0092 127.2466 127.6423 128.1475 128.6199 128.9435 128.9751 129.1723 129.7806 129.9093 130.3538 130.8313 131.0478 131.2946 131.4354 131.5235 131.7323 131.8139 131.8935 132.0204 132.1541 132.1586 132.7068 133.0043 133.4588 133.8499 134.0793 134.3620 134.8416 135.1239 135.8508 136.4229 136.7523 137.1405 137.6348 137.8864 137.9408 138.3436 138.4831 138.5914 138.7687 138.8962 139.1206 139.2140 139.3141 139.7599 140.3806 140.6207 141.3029 141.5669 141.9852 142.3442 143.0710 143.3266 143.4436 143.6376 143.8723 143.9490 144.1555 144.2185 144.5670 144.7895 144.8443 144.9170 145.6875 146.2117 146.3904 146.6066 146.8132 147.6734 147.9093 148.0272 148.3957 148.4896 148.8584 149.0173 149.2984 149.6050 149.8801 150.2317 150.5313 150.8191 151.1887 151.3420 151.9706 152.4198 153.1709 154.2979 155.1534 155.2366 155.5152 156.1720 156.4750 156.8140 156.8260 157.0722 157.1928 157.5236 157.8247 158.2704 158.6215 159.1922 159.3128 159.4402 159.6307 160.1703 161.1700 161.2907 162.0077 166.7233 169.7489 170.3223 170.7201 172.2568 174.4187 175.2013 175.7058 183.0027 187.2870 189.4138 189.4428 189.8629 189.8943 190.3336 192.7048 192.7184 193.5337 195.9051 196.4423 196.6183 199.9429 199.9577 205.8336 205.8496 211.8888 211.9115 229.6959 229.7243 235.2100 235.3720 240.9254 240.9386 247.7116 247.7744 247.9630 248.0163 341.7981 617.0465 620.2270 629.0144 629.2310 631.1605 631.7130 633.4121 634.1528 636.4329 637.3459 639.6798 641.1920 645.6382 649.7685 653.5283 654.0061 878.9827 884.1854 899.9963 1562.4903 1562.6446 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 0.501326 -0.224604 -0.223108 0.116582 -0.325489 -0.414217 -0.182089 -0.074689 -0.110519 -0.381725 -0.143219 -0.167710 -0.138461 -0.159477 -0.232959 -0.214312 -0.231989 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