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 1876.8637060143 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 7.850e-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 0.184 sec Total time needed 0.670 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! ( 0.3s) GEPOL surface points 1393 GEPOL Volume 2253.8028 GEPOL Surface-area 1119.1177 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1272.29164839 1876.86370601 -3149.15535440 -5471.87320254 2322.71784814 -0.03085370 -2540.00967071 1267.71802233 2.00360776 81.999951287371 81.999951287371 163.999902574743 -108.340994743492 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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78.0144 78.3399 78.4601 78.6164 78.7875 78.8788 79.0120 79.1001 79.1674 79.4486 79.5738 79.7534 79.8324 79.9481 80.0432 80.2046 80.5671 80.6404 81.0380 81.1288 81.1853 81.3462 81.5308 81.6800 82.0948 82.1557 82.1954 82.4071 82.5320 82.7442 82.8064 82.9674 83.0845 83.3171 83.5877 83.6432 83.8734 83.9445 84.1090 84.3322 84.3712 84.6684 84.8141 85.0986 85.3500 85.4632 85.6374 85.7347 85.8043 85.9959 86.1639 86.3019 86.4248 86.5203 86.9293 86.9768 87.1079 87.3223 87.6261 87.7949 87.8571 88.0665 88.3707 88.4836 88.6442 88.7493 88.8891 89.1493 89.2804 89.4158 89.6281 89.6882 89.7893 89.8906 90.0516 90.1787 90.3429 90.6439 90.8119 90.9207 90.9552 91.0849 91.4271 91.5455 91.5870 91.6893 91.8779 92.0849 92.3885 92.5846 92.7094 92.8274 93.1392 93.1884 93.4298 93.4865 93.7272 94.0264 94.2634 94.4039 94.7418 94.9223 94.9545 95.0656 95.2582 95.3898 95.4671 95.7361 96.1352 96.1927 96.3555 96.5926 97.0166 97.3907 97.4630 97.6855 97.8561 98.0017 98.0776 98.3703 98.5220 98.5464 98.9382 99.0018 99.0800 99.4549 99.5653 99.6401 99.7470 99.8555 100.1104 100.3551 100.7853 100.8098 100.8348 100.9540 101.1103 101.4423 101.6321 101.7998 102.1914 102.6876 102.9562 103.1233 103.2258 103.2529 103.3949 103.6310 103.6738 103.9305 104.0048 104.4344 104.6040 104.8091 104.9591 104.9888 105.7058 105.8256 106.0638 106.1628 106.2904 106.5309 106.6733 106.7645 106.9591 107.1061 107.2761 107.4523 107.6574 107.7547 108.1882 108.2332 108.4897 108.5402 108.9246 109.0545 109.3205 109.4412 109.6262 109.8145 110.0326 110.1801 110.7428 111.0175 111.1625 111.4673 111.7569 111.9820 112.2098 112.3647 112.4849 112.7697 113.0855 113.2941 113.4603 113.7142 113.8874 113.9160 114.1667 114.2480 114.3014 114.5717 114.9522 115.1379 115.3268 115.3791 115.8366 116.0428 116.2504 116.5655 116.8099 117.2530 117.5543 117.6103 117.6884 118.1635 118.3371 118.4594 118.5461 118.6783 118.7916 118.9867 119.1556 119.2838 119.4592 119.8964 120.1194 120.2775 120.5009 120.7019 120.7577 120.8977 120.9220 121.1013 121.6287 121.7220 122.0053 122.0688 122.5191 122.8527 123.1435 123.3210 123.8299 124.0867 124.9217 126.0742 126.2582 126.2964 126.6089 126.6626 126.9905 127.3239 127.6901 128.2030 128.5436 128.8938 129.0743 129.3296 129.5856 129.9618 130.4528 130.6636 131.0957 131.2472 131.4721 131.6282 131.6591 131.7951 131.9103 132.0693 132.1231 132.1937 132.6167 133.1008 133.2737 133.8112 134.0956 134.3304 134.8864 135.0134 135.7057 136.4473 136.8390 137.0357 137.6047 137.8669 137.9757 138.3327 138.5032 138.6056 138.8108 138.8395 139.1118 139.1755 139.3250 139.7712 140.3034 140.5142 141.3000 141.5227 141.9221 142.3174 142.9827 143.2682 143.5596 143.6771 143.7269 144.0791 144.2031 144.2368 144.4828 144.6002 144.8364 145.0149 145.6338 146.1743 146.5328 146.6118 146.9706 147.5134 147.8365 148.0033 148.3390 148.6071 148.8552 149.0818 149.2783 149.6932 149.8574 150.3258 150.5571 150.8148 151.2254 151.2774 151.9571 152.4896 153.2159 154.3589 155.1965 155.2995 155.4808 156.2271 156.4250 156.7196 156.8002 157.1086 157.2906 157.4782 157.8107 158.2613 158.5047 159.1588 159.2312 159.3982 159.6999 160.0298 161.2259 161.2827 161.8667 166.8033 169.7373 170.3321 170.7750 172.2173 174.4589 175.1048 175.7707 183.0143 187.4363 189.4119 189.4395 189.8586 189.8948 190.3195 192.7069 192.7276 193.5052 195.9036 196.4261 196.5423 199.9455 199.9615 205.8380 205.8709 211.9094 211.9344 229.6961 229.7258 235.2297 235.3628 240.9265 240.9481 247.7121 247.7690 247.9654 248.0276 342.1686 617.1815 619.4818 628.8649 629.1408 631.1987 631.7239 633.4723 634.1413 636.4315 637.3927 640.0314 641.0739 645.0877 649.7717 653.5067 654.0528 878.5384 883.8617 900.0495 1562.5035 1562.6177 -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 0.498041 -0.224567 -0.223071 0.114769 -0.330194 -0.413001 -0.169436 -0.070454 -0.123804 -0.382348 -0.149240 -0.165053 -0.131289 -0.158394 -0.229173 -0.221191 -0.236525 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