Orca 5.0.2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C C C C C C 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 H H H H H H H H H H H H H H 1 2 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.5646,1.4206,-.2296;2.3127,-2.3488,.826;2.0062,2.2582,1.9524;1.5669,-2.1047,-1.8081;-3.4831,-.2855,-1.0597;-3.8443,-1.4788,-.1668;-1.8849,1.7325,.5557;-4.9309,1.4578,1.0694;-3.8972,2.7405,-1.5322;-3.1211,-2.7777,-.549;-1.2849,.7653,1.3609;-1.134,2.8828,.2968;-1.6577,-2.7199,-.2061;.0007,.9044,1.8627;.1467,3.0487,.7913;.7363,2.0485,1.5646;-.6945,-2.4282,-1.166;-1.2438,-2.894,1.1114;.6458,-2.3069,-.8306;.0899,-2.7683,1.4662;1.0227,-2.4718,.4954;2.743,1.1767,2.4934;4.1927,1.5923,2.5708;2.372,-.9985,-1.7549;1.947,.2116,-1.2252;3.6373,-1.1257,-2.3102;2.8116,1.2976,-1.2484;4.4857,-.0314,-2.3301;4.0803,1.1836,-1.7955;-4.1137,-.3004,-1.9537;-2.4561,-.3826,-1.4262;-4.9237,-1.6433,-.2073;-3.6278,-1.276,.8867;-5.9042,1.2219,.6351;-4.7505,.7434,1.8739;-5.0057,2.4444,1.5286;-3.1346,2.7405,-2.3127;-4.8593,2.5691,-2.0179;-3.9305,3.7433,-1.1031;-3.5831,-3.6156,-.0203;-3.2546,-2.9732,-1.6159;-1.8142,-.1489,1.6018;-1.5466,3.6712,-.3221;.415,.1096,2.4675;.7136,3.9441,.5684;-.9762,-2.3022,-2.2045;-1.9726,-3.135,1.8759;.4134,-2.9151,2.4885;2.6409,.2899,1.8585;2.364,.9183,3.4897;4.5918,1.7963,1.5778;4.3214,2.4808,3.1883;4.7828,.7881,3.0095;.9546,.3215,-.8048;3.9481,-2.0785,-2.7179;2.4794,2.2412,-.838;5.4731,-.1326,-2.7608;4.7455,2.0364,-1.8115; 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 functions 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 3039.7301474995 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 5.443e-06 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.445 sec Total time needed 0.838 sec 14 9 8 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.5646,1.4206,-.2296;2.3127,-2.3488,.826;2.0062,2.2582,1.9524;1.5669,-2.1047,-1.8081;-3.4831,-.2855,-1.0597;-3.8443,-1.4788,-.1668;-1.8849,1.7325,.5557;-4.9309,1.4578,1.0694;-3.8972,2.7405,-1.5322;-3.1211,-2.7777,-.549;-1.2849,.7653,1.3609;-1.134,2.8828,.2968;-1.6577,-2.7199,-.2061;.0007,.9044,1.8627;.1467,3.0487,.7913;.7363,2.0485,1.5646;-.6945,-2.4282,-1.166;-1.2438,-2.894,1.1114;.6458,-2.3069,-.8306;.0899,-2.7683,1.4662;1.0227,-2.4718,.4954;2.743,1.1767,2.4934;4.1927,1.5923,2.5708;2.372,-.9985,-1.7549;1.947,.2116,-1.2252;3.6373,-1.1257,-2.3102;2.8116,1.2976,-1.2484;4.4857,-.0314,-2.3301;4.0803,1.1836,-1.7955;-4.1137,-.3004,-1.9537;-2.4561,-.3826,-1.4262;-4.9237,-1.6433,-.2073;-3.6278,-1.276,.8867;-5.9042,1.2219,.6351;-4.7505,.7434,1.8739;-5.0057,2.4444,1.5286;-3.1346,2.7405,-2.3127;-4.8593,2.5691,-2.0179;-3.9305,3.7433,-1.1031;-3.5831,-3.6156,-.0203;-3.2546,-2.9732,-1.6159;-1.8142,-.1489,1.6017;-1.5466,3.6712,-.3221;.415,.1096,2.4675;.7136,3.9441,.5684;-.9762,-2.3022,-2.2045;-1.9726,-3.135,1.8759;.4134,-2.9151,2.4885;2.6409,.2899,1.8585;2.364,.9183,3.4897;4.5918,1.7963,1.5778;4.3214,2.4808,3.1883;4.7828,.7881,3.0095;.9546,.3215,-.8048;3.9481,-2.0785,-2.7179;2.4794,2.2412,-.838;5.4731,-.1326,-2.7608;4.7455,2.0364,-1.8115; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 379.3502031999997 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114.3224 114.4718 114.5694 114.6934 114.7189 114.9686 115.0463 115.1147 115.2193 115.3805 115.4458 115.6241 115.6756 115.8829 115.9312 116.0351 116.3151 116.3827 116.4078 116.6879 116.7345 116.8772 117.1074 117.2969 117.4452 117.5432 117.6235 117.6892 117.7544 117.8427 118.0463 118.1189 118.2653 118.3346 118.5486 118.5874 118.7310 118.8821 118.9301 119.0557 119.1026 119.2117 119.2860 119.3467 119.4404 119.6074 119.8038 119.8630 120.0089 120.1133 120.2184 120.2673 120.5490 120.6723 120.7745 120.8563 120.9541 121.1626 121.2628 121.3947 121.6914 121.8561 121.9536 122.1006 122.4302 122.4984 122.6211 122.8414 123.1263 123.3230 123.4559 123.5712 123.6504 123.8963 124.2805 124.4883 124.6743 124.8201 125.0543 125.1565 125.6023 125.7655 126.1688 126.2636 126.5533 126.6538 126.6690 126.7689 126.9758 127.2213 127.3290 127.4770 127.6528 127.9602 127.9844 128.1861 128.3083 128.5459 128.7234 128.8073 129.3148 129.4799 129.5627 129.6865 129.9837 130.1441 130.5091 130.7152 130.9077 130.9773 131.1515 131.4385 131.4768 131.6445 131.7554 131.8312 132.0524 132.2189 132.2968 132.4222 132.8531 133.0609 133.1336 133.2617 133.4264 133.5236 133.9254 134.2086 134.4482 134.5469 134.7277 135.0291 135.2220 135.3187 135.5054 135.6351 135.7068 135.8929 136.2153 136.7559 136.9078 137.1608 137.2538 137.5114 137.8003 138.1125 138.1974 138.4758 138.7075 138.8668 139.0997 139.1992 139.3401 139.6779 139.7093 140.0061 140.0418 140.1805 140.5705 140.8991 141.2531 141.3787 141.4451 142.0876 142.1602 142.4508 142.7226 142.7427 142.9924 143.3885 143.5023 143.7001 143.8799 144.0429 144.3445 144.6207 144.7319 144.9374 144.9922 145.1647 145.3733 145.8555 146.1606 146.4272 146.6606 146.8598 147.1252 147.5186 147.6425 148.0089 148.1605 148.4039 148.5419 148.5854 148.7938 148.9265 149.0660 149.1881 149.3732 149.7323 149.7389 149.9144 150.1668 150.3730 150.4915 150.7366 150.8345 150.9440 151.3237 151.5186 151.6539 151.9131 152.4122 152.5096 152.7148 152.9865 153.1870 153.4853 153.8480 153.9611 154.1046 154.2237 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C C C C C C 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 H H H H H H H H H H H H H H 0.451510 -0.202225 -0.286328 -0.305494 -0.274472 -0.143207 -0.122055 -0.367355 -0.438514 -0.114500 -0.107190 -0.037557 0.160143 -0.242492 -0.244097 0.268821 -0.273098 -0.251531 0.206810 -0.169589 0.234013 0.021679 -0.248444 0.247039 -0.122929 -0.195453 -0.145830 -0.091317 -0.155835 0.091377 0.087873 0.089559 0.060498 0.093659 0.090100 0.100337 0.102617 0.095608 0.090599 0.093563 0.081065 0.111212 0.111185 0.106361 0.117487 0.121612 0.118673 0.128333 0.087741 0.094708 0.080889 0.087997 0.078916 0.125544 0.120047 0.134177 0.122603 0.125158 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 Si F O O C C C C C C C C C 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 H H H H H H H H H H H H H H 13.5485 9.2022 8.2863 8.3055 6.2745 6.1432 6.1221 6.3674 6.4385 6.1145 6.1072 6.0376 5.8399 6.2425 6.2441 5.7312 6.2731 6.2515 5.7932 6.1696 5.7660 5.9783 6.2484 5.7530 6.1229 6.1955 6.1458 6.0913 6.1558 0.9086 0.9121 0.9104 0.9395 0.9063 0.9099 0.8997 0.8974 0.9044 0.9094 0.9064 0.9189 0.8888 0.8888 0.8936 0.8825 0.8784 0.8813 0.8717 0.9123 0.9053 0.9191 0.9120 0.9211 0.8745 0.8800 0.8658 0.8774 0.8748 14.0000 9.0000 8.0000 8.0000 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 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 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 0.4515 -0.2022 -0.2863 -0.3055 -0.2745 -0.1432 -0.1221 -0.3674 -0.4385 -0.1145 -0.1072 -0.0376 0.1601 -0.2425 -0.2441 0.2688 -0.2731 -0.2515 0.2068 -0.1696 0.2340 0.0217 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33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.036683369 -1510.083738152575 -19.01991 18.54326 -0.47665 12.94787 -13.19138 -0.24351 3.23050 -2.93433 0.29616 0.61173 1.55488