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 1850.2073040287 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 7.961e-06 Time for diagonalization 0.488 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.602 sec Total time needed 1.092 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1272.27944411 1850.20730403 -3122.48674813 -5417.95929439 2295.47254625 -2539.95973977 1267.68029566 2.00362800 82.000006665261 82.000006665261 164.000013330522 -108.331552430841 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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90.5200 90.5735 90.8663 90.9585 91.1647 91.3253 91.5189 91.7137 91.7334 91.9539 92.1365 92.3665 92.4072 92.6422 92.7944 92.8942 93.0459 93.3885 93.6744 93.7333 94.0699 94.2641 94.4818 94.6775 94.8051 94.8340 95.0073 95.0755 95.1970 95.5933 95.8759 96.0106 96.2406 96.7376 96.9044 97.0611 97.2554 97.5412 97.7015 97.7894 97.9504 98.3092 98.3547 98.4363 98.6900 98.7912 99.0126 99.0544 99.1772 99.4378 99.5431 99.6649 99.7992 99.9243 100.2697 100.5967 100.8658 100.9443 101.0537 101.4451 101.6838 101.8561 102.2987 102.6049 102.6591 102.8434 102.8959 103.1265 103.1874 103.4227 103.4375 103.6114 104.0715 104.2211 104.4561 104.4636 104.9482 105.1386 105.6047 105.6334 105.7267 106.0330 106.2436 106.3956 106.4315 106.5575 106.6954 106.9866 107.0566 107.1560 107.2771 107.6513 107.8370 108.1803 108.3606 108.7274 108.7782 108.8922 109.1065 109.2124 109.3720 109.6948 109.9582 110.2304 110.3480 110.7125 111.2773 111.3166 111.7512 111.8792 112.0871 112.1315 112.3757 112.5301 112.7448 113.0536 113.2623 113.3593 113.5238 113.5531 113.7846 113.9385 114.2875 114.5469 114.6116 114.9052 114.9852 115.3356 115.4666 115.8024 115.8931 116.2740 116.6643 116.8459 117.2177 117.3568 117.6690 117.9060 117.9434 118.1089 118.2198 118.3057 118.5190 118.6126 119.0147 119.2663 119.4326 119.6672 120.0502 120.1827 120.3721 120.4879 120.5708 120.6928 120.8183 121.0004 121.2143 121.4272 121.5400 122.0426 122.3376 122.7399 122.8669 123.3363 123.6033 124.8730 125.3325 125.8164 125.9196 126.2796 126.3192 126.4841 126.7734 127.2112 127.9050 127.9689 128.3559 128.7069 128.8159 129.0017 129.6022 129.9094 130.2427 130.4477 130.6999 131.0647 131.1648 131.2880 131.3624 131.5960 131.7225 131.8019 131.9811 132.1777 132.9497 133.2527 133.4524 133.9678 134.2200 134.3454 134.8135 135.6401 136.0334 136.3898 136.6891 137.2346 137.5130 137.6951 137.8450 137.9751 138.0925 138.2544 138.3361 138.6211 138.8045 139.1752 139.7580 139.9567 140.2573 140.9207 141.3796 141.5535 142.3810 142.7599 142.8415 142.9378 143.1231 143.3867 143.4961 143.5775 143.7176 144.0082 144.3558 144.5968 144.8821 145.2790 145.7048 146.1115 146.5681 146.7275 147.2989 147.5496 147.6939 147.7955 148.1071 148.3059 148.7202 148.8352 149.1319 149.5681 149.9067 150.3979 150.5006 150.9545 151.1053 151.5316 152.1251 153.1775 153.9732 154.7904 154.9132 155.0264 156.0806 156.2342 156.3998 156.5722 156.7147 157.0815 157.1532 157.3798 157.8308 158.2835 158.5707 158.7111 159.0818 159.5502 159.8558 161.0413 161.1043 161.5760 166.5792 169.4894 169.7363 170.3082 171.7349 174.0942 174.5411 175.3362 183.2130 186.5545 189.3074 189.3486 189.7766 189.8033 190.7540 192.7116 192.7415 192.9324 195.9446 196.2090 196.3779 200.0866 200.1087 206.0359 206.0470 212.1808 212.2124 229.6284 229.6601 235.2366 235.3033 240.9846 241.0088 247.6260 247.6537 248.0655 248.0900 342.5896 616.1707 618.5486 628.5182 629.0473 630.8731 631.5174 633.0670 633.5973 636.2329 636.7028 638.1229 640.2230 645.4470 648.9560 653.1536 653.6542 877.6558 882.9731 899.9867 1562.4966 1562.5461 -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 0.467481 -0.196568 -0.198414 0.114266 -0.313981 -0.335497 -0.208566 -0.124930 -0.071785 -0.382796 -0.173179 -0.115291 -0.055026 -0.147407 -0.194170 -0.196801 -0.195199 -0.199239 0.038980 0.296110 0.290575 0.057632 0.116815 0.120154 0.112124 0.111814 0.104352 0.126186 0.132186 0.124273 0.111144 0.129857 0.127197 0.127706 0.125602 0.142435 0.131959 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 13.5325 9.1966 9.1984 6.8857 7.3140 7.3355 6.2086 6.1249 6.0718 6.3828 6.1732 6.1153 6.0550 6.1474 6.1942 6.1968 6.1952 6.1992 5.9610 5.7039 5.7094 5.9424 0.8832 0.8798 0.8879 0.8882 0.8956 0.8738 0.8678 0.8757 0.8889 0.8701 0.8728 0.8723 0.8744 0.8576 0.8680 14.0000 9.0000 9.0000 7.0000 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