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 1887.1409567631 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 7.321e-06 Time for diagonalization 0.306 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.423 sec Total time needed 0.731 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 8 300.2736063999998 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1272.27827428 1887.14095676 -3159.41923105 -5491.98248555 2332.56325450 -2539.94865764 1267.67038336 2.00363493 81.999704451106 81.999704451106 163.999408902212 -108.331407980648 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 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90.6044 90.8691 91.0491 91.1546 91.2738 91.4073 91.5093 91.7627 91.8197 92.1393 92.1868 92.5038 92.6036 92.8285 92.8996 93.2851 93.3399 93.6107 93.8286 93.9877 94.0322 94.3464 94.4650 94.5779 94.7884 94.8381 95.0770 95.2258 95.3297 95.6688 95.8252 96.1008 96.2711 97.0037 97.0539 97.1108 97.4624 97.5757 97.6439 97.7874 98.0442 98.2761 98.4310 98.4638 98.7654 98.9104 99.0373 99.2652 99.4279 99.4955 99.5839 99.6502 99.7911 99.8252 100.2950 100.4180 100.8747 101.1553 101.2841 101.6345 101.7966 101.8379 102.0444 102.4270 102.8620 102.8718 102.9854 103.1836 103.3585 103.5379 103.6845 103.7745 104.2817 104.3154 104.5453 104.6676 104.9451 105.3913 105.7074 105.7384 105.8770 106.0041 106.3476 106.4740 106.6684 106.8808 106.9461 107.0385 107.1640 107.3064 107.6282 107.9815 108.0301 108.3294 108.4672 108.7877 108.9732 109.1676 109.1931 109.4426 109.5304 109.6868 109.9138 110.2393 110.4199 110.8057 111.2713 111.4885 111.8659 112.0605 112.1278 112.4131 112.6689 112.7438 112.9560 113.0671 113.2756 113.5333 113.6135 113.7996 113.9838 114.2259 114.3508 114.6129 114.7252 115.0395 115.0585 115.2846 115.4634 115.6845 116.0022 116.3038 116.4002 117.1702 117.3908 117.7204 117.8479 117.9311 118.1393 118.1993 118.3401 118.5241 118.6017 118.7783 119.0388 119.2877 119.3009 119.8093 119.9903 120.1968 120.3963 120.6658 120.6872 120.7424 120.9675 121.1428 121.3769 121.6400 121.7873 121.8521 122.3910 122.7386 123.1193 123.4409 123.8573 124.8760 125.5611 125.8309 126.0034 126.2186 126.2778 126.6292 126.7267 126.7972 127.8500 128.2296 128.4513 128.8562 129.1466 129.4216 129.7603 129.9290 130.3024 130.4991 130.6914 131.0017 131.1544 131.2391 131.3569 131.5751 131.8234 131.9044 132.1058 132.3578 132.9121 133.4154 133.7108 134.0498 134.2518 134.7195 134.8559 135.1792 135.7400 136.4301 136.8188 137.4487 137.6084 137.7353 137.9905 138.0327 138.2985 138.4522 138.6277 138.9698 139.0302 139.4264 139.4981 139.7345 139.9983 141.0900 141.5653 141.8138 142.1189 142.4637 142.7645 143.1117 143.3469 143.4360 143.4884 143.7390 143.8898 144.1596 144.4287 144.5090 144.6536 144.9769 145.4977 146.2172 146.5696 147.0380 147.1996 147.6435 147.8194 147.9661 148.2298 148.4013 148.6306 149.0350 149.3939 149.6535 149.8028 150.3867 150.6679 151.1270 151.2448 151.8286 152.4812 153.3986 154.4939 154.9128 155.1068 155.3695 155.7152 156.1288 156.2275 156.7833 156.8112 156.9115 157.2895 157.4944 157.9453 158.3869 158.6111 158.8937 158.9895 159.7934 159.9666 161.1018 161.2258 162.1322 167.1984 169.5732 169.8898 170.2772 171.8337 174.1574 174.7342 175.5548 183.2539 186.7310 189.3350 189.4592 189.7841 189.9168 190.3400 192.7353 192.8544 193.0401 195.9950 196.3194 196.4619 200.1129 200.2213 206.0580 206.2028 212.2114 212.3256 229.6520 229.7777 235.2572 235.4230 241.0104 241.1187 247.6508 247.7891 248.1025 248.2337 342.5826 616.4189 618.4711 628.3585 628.9430 630.9842 631.7253 633.1719 633.7650 636.3750 637.0471 638.3463 640.3648 645.0394 649.3618 653.1490 653.7974 877.8249 883.1861 900.2883 1562.5180 1562.6979 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 0.401628 -0.196989 -0.198853 0.118949 -0.295076 -0.330656 -0.189036 -0.076713 -0.054357 -0.413382 -0.069602 -0.086592 -0.152358 -0.161758 -0.199412 -0.203358 -0.190516 -0.209951 0.015588 0.296181 0.302075 0.051414 0.121421 0.117632 0.102377 0.106995 0.101277 0.132490 0.119823 0.110793 0.145564 0.127873 0.124197 0.127661 0.126692 0.147817 0.130162 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 13.5984 9.1970 9.1989 6.8811 7.2951 7.3307 6.1890 6.0767 6.0544 6.4134 6.0696 6.0866 6.1524 6.1618 6.1994 6.2034 6.1905 6.2100 5.9844 5.7038 5.6979 5.9486 0.8786 0.8824 0.8976 0.8930 0.8987 0.8675 0.8802 0.8892 0.8544 0.8721 0.8758 0.8723 0.8733 0.8522 0.8698 14.0000 9.0000 9.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4016 -0.1970 -0.1989 0.1189 -0.2951 -0.3307 -0.1890 -0.0767 -0.0544 -0.4134 -0.0696 -0.0866 -0.1524 -0.1618 -0.1994 -0.2034 -0.1905 -0.2100 0.0156 0.2962 0.3021 0.0514 0.1214 0.1176 0.1024 0.1070 0.1013 0.1325 0.1198 0.1108 0.1456 0.1279 0.1242 0.1277 0.1267 0.1478 0.1302 4.1515 1.0940 1.0918 3.3289 2.8458 3.0463 3.7966 3.7022 3.7564 3.9360 3.8332 3.8606 3.8578 3.8531 3.9559 3.9591 3.9589 3.9824 4.0702 3.9700 3.9627 4.0442 1.0246 1.0003 1.0107 1.0113 1.0155 0.9968 0.9955 1.0030 0.9857 1.0057 1.0072 1.0053 1.0067 1.0003 1.0037 4.1515 1.0940 1.0918 3.3289 2.8458 3.0463 3.7966 3.7022 3.7564 3.9360 3.8332 3.8606 3.8578 3.8531 3.9559 3.9591 3.9589 3.9824 4.0702 3.9700 3.9627 4.0442 1.0246 1.0003 1.0107 1.0113 1.0155 0.9968 0.9955 1.0030 0.9857 1.0057 1.0072 1.0053 1.0067 1.0003 1.0037 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8959 1.0086 1.0082 0.9849 1.0293 1.0266 1.0589 0.8801 1.3157 0.1104 1.5998 1.5910 1.3825 0.9703 0.9814 1.3282 1.3024 1.3500 1.2970 0.9760 0.9771 0.9668 1.4054 0.9662 1.4111 0.9637 1.4175 0.9885 1.4207 0.9740 1.4203 0.9812 1.4222 0.9813 1.4169 0.9801 1.4160 0.9826 0.9703 0.9792 0 6 0 7 0 8 0 9 1 19 2 20 3 4 3 6 3 18 4 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 -0.019236077 -1272.297510359158 0.56585 0.13160 0.69745 6.44288 -6.58825 -0.14537 12.32487 -10.86727 1.45759 1.62239 4.12379