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 1836.2395361819 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 7.829e-06 Time for diagonalization 0.468 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.681 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 1583 GEPOL Volume 2251.9984 GEPOL Surface-area 1145.0603 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1272.30146107 1836.23953618 -3108.54099725 -5390.12808818 2281.58709093 -0.02572743 -2539.98023092 1267.67876985 2.00364658 81.999988339991 81.999988339991 163.999976679981 -108.332967296897 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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44.9588 45.1866 45.4528 45.5394 45.7604 45.8727 46.1469 46.2554 46.5026 46.8125 47.0717 47.3506 47.5124 47.5650 47.7830 47.9742 48.2480 48.4767 48.6461 48.7240 48.8847 48.9788 49.1553 49.4676 49.5947 49.9469 49.9619 50.2521 50.5750 50.6343 51.0402 51.0908 51.2478 51.5468 51.8465 51.9490 52.0428 52.1799 52.4277 52.5921 53.0026 53.5068 53.7608 53.9733 54.1367 54.4492 54.6301 54.9401 55.2804 55.5703 56.1997 56.4210 56.7091 56.7960 57.0151 57.3446 57.4868 57.8148 58.0031 58.2524 58.4826 58.6839 58.8954 59.5547 59.6148 59.7716 59.9611 60.2480 60.9687 61.2519 61.5554 61.9397 62.4492 62.6725 63.0429 63.3830 63.7588 64.1250 64.1678 64.5379 64.7319 65.0045 65.0543 65.1225 65.4100 65.4981 65.5596 65.5920 65.7959 66.2942 66.5753 66.7108 67.7059 67.9342 68.2513 68.5428 68.6071 69.1526 69.4499 70.0051 70.4398 70.5629 70.8338 70.9765 71.7889 72.6737 72.7581 73.6668 73.8309 74.3598 74.5333 74.6073 74.8471 75.3084 75.4342 75.9092 76.1871 76.2892 76.5657 76.7266 77.0901 77.2798 77.4159 77.4587 77.5464 77.8631 78.0412 78.2827 78.4559 78.5019 78.6341 78.6871 78.8130 78.8655 78.9585 79.3164 79.5519 79.6792 79.8242 79.8679 80.0153 80.1762 80.4704 80.6618 80.8026 81.0101 81.2984 81.4530 81.7368 81.7438 81.9964 82.1779 82.2708 82.5051 82.7422 82.8051 82.9701 83.1085 83.1926 83.4604 83.4867 83.5738 83.7095 83.9648 83.9906 84.0305 84.5210 84.7012 84.7908 84.9832 85.0567 85.3166 85.4989 85.7120 85.9677 86.0571 86.1076 86.1334 86.3801 86.6044 86.8270 87.1168 87.3250 87.4302 87.6890 87.7594 87.9972 88.1021 88.2496 88.4118 88.5398 88.6410 88.7165 88.8646 88.9686 89.2254 89.3085 89.3906 89.7258 89.8295 89.9933 90.0955 90.2965 90.7419 90.7668 90.8850 90.9290 91.0147 91.4155 91.6129 91.8239 91.9409 92.0391 92.1981 92.3747 92.5643 92.8610 92.8997 93.0073 93.0873 93.2763 93.3238 93.7802 93.8993 94.2300 94.3120 94.5647 94.7320 95.0620 95.0933 95.2307 95.5338 95.8078 95.8619 96.0922 96.2302 96.3340 97.1134 97.2490 97.4861 97.6417 97.7464 97.9515 98.1498 98.2867 98.5737 98.6395 98.7076 98.8150 99.1269 99.2471 99.3971 99.5957 99.6533 99.7757 100.0286 100.1861 100.2399 100.3036 100.6656 100.7358 101.1550 101.4059 101.5595 101.7866 102.2325 102.4679 102.8530 103.0009 103.0436 103.0764 103.2093 103.3924 103.4459 103.7418 103.9432 104.2721 104.3944 104.5641 104.5821 104.9979 105.6029 105.8799 106.0247 106.0908 106.2900 106.3780 106.4996 106.6590 106.7041 106.7902 106.9842 107.2412 107.4285 107.5773 107.9907 108.3218 108.5170 108.6673 108.7043 108.7967 109.1436 109.3709 109.4819 109.5782 109.8671 110.1589 110.2094 110.3994 110.9512 111.2080 111.8194 111.8901 111.9816 112.1818 112.2330 112.4384 112.8002 112.9732 113.4079 113.5324 113.6281 113.8647 113.8853 114.0079 114.1056 114.5097 114.7539 115.0900 115.2972 115.3799 115.7591 115.8426 116.2028 116.3150 116.6934 117.0090 117.2407 117.4927 117.7089 117.8750 118.1134 118.1588 118.3263 118.5819 118.6686 118.7804 118.9796 119.3057 119.4742 120.0090 120.0240 120.2821 120.4276 120.5770 120.7293 120.7984 121.0412 121.0939 121.1695 121.5042 121.6785 121.8893 122.3890 122.5204 123.0916 123.1932 123.4084 123.6560 125.1734 125.5955 125.9191 126.2299 126.6030 126.7640 126.8832 127.4151 127.5043 128.2130 128.3457 128.5719 128.8036 129.0916 129.2487 129.9056 130.2809 130.5610 130.8008 131.3503 131.4408 131.4937 131.6649 131.8436 131.9593 132.0962 132.1507 132.2259 132.4748 132.7319 133.0783 133.5760 134.1533 134.4804 134.8183 134.9809 135.4980 135.9595 136.4401 136.9358 137.2252 137.4661 138.0764 138.2159 138.3200 138.3713 138.5921 138.7400 138.9747 139.0247 139.1589 139.7535 140.0921 140.3541 140.7643 141.4735 141.5246 142.3481 142.8097 143.1397 143.2331 143.4222 143.5772 143.8399 143.9887 144.1176 144.2191 144.6227 144.7410 145.0477 145.8074 145.8871 146.3236 146.6172 146.9381 147.3143 147.8077 148.0549 148.2011 148.4484 148.6504 148.9843 149.4146 149.5220 149.8403 150.1870 150.2808 150.4531 151.2132 151.7254 151.9495 152.4520 153.3324 154.0507 155.0532 155.2606 155.3278 156.1792 156.2487 156.6548 156.9460 157.0339 157.1148 157.4151 157.6321 158.1398 158.3951 158.7872 159.0512 159.3032 159.5916 160.0779 161.1053 161.2959 161.4222 166.3001 169.7988 170.0231 170.4475 172.0013 174.4357 174.6170 175.3082 183.3646 187.2639 189.4020 189.4237 189.8707 189.8824 191.1880 192.7087 192.7161 193.2604 195.9706 196.2506 196.4539 199.9569 199.9674 205.8444 205.8872 211.9219 211.9455 229.6816 229.6973 235.1954 235.2789 240.9357 240.9421 247.7087 247.7163 247.9684 247.9941 342.3199 615.6428 618.2798 628.3736 629.3443 630.9362 631.6924 633.3213 633.5845 636.3743 636.7711 639.2624 640.3790 643.7465 648.8393 653.1806 653.9098 877.7966 883.0986 900.5326 1562.4520 1562.5252 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 0.472449 -0.220963 -0.220021 0.119156 -0.348395 -0.421487 -0.207061 -0.116686 -0.089727 -0.409302 -0.133931 -0.125434 -0.113397 -0.128411 -0.224503 -0.244446 -0.225164 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1.0786 0.8675 1.3626 1.6198 1.5672 1.3923 0.9691 0.9768 1.3371 1.3282 1.3089 1.3453 0.9697 0.9699 0.9699 1.4075 0.9776 1.4072 0.9775 1.3924 0.9791 1.4115 0.9777 1.4021 0.9857 1.4100 0.9859 1.4086 0.9865 1.3982 0.9870 0.9547 0.9628 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 -0.017688552 -1272.319149619265 -2.02328 2.72922 0.70594 10.55243 -11.36961 -0.81718 1.60305 -1.81102 -0.20796 1.09972 2.79527