Gaussian 09 GINC-KIMIK2030 CBGUSER 000087057 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.2861999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,16,14,15,7,5,6,3,4,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:35SiSiOON2N2N2CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s1;s1;s1;s2;s2;s2;s3s5;s4s5s6;s7s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20489.inp" -scrdir="/scratch/" chk=000087057.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087057 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 28 28 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 16 3 8 9 10 4 11 12 13 14 15 14 15 7 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 35 1.6686 1.8875 1.88 1.88 1.665 1.8875 1.88 1.8798 1.3692 1.3745 1.3402 1.3413 1.3492 1.3476 1.3454 1.0939 1.0939 1.0937 1.094 1.094 1.094 1.094 1.0939 1.0939 1.094 1.0938 1.0938 1.094 1.0939 1.0939 1.0938 1.094 1.094 1.3696 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 8 8 9 4 4 4 11 11 12 1 2 14 7 6 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 3 3 5 4 4 5 7 7 14 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 8 9 10 9 10 10 11 12 13 12 13 13 14 15 15 15 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 16 16 5 6 6 14 35 35 109.5442 111.4781 111.5044 107.6028 107.5899 108.968 109.4083 111.5473 111.5658 107.6042 107.5894 108.9681 134.612 134.4774 114.5207 117.801 118.7795 110.4112 110.5221 110.4121 108.489 108.452 108.4886 110.5447 110.7112 110.6087 108.2971 108.3368 108.2566 110.6104 110.7083 110.5407 108.2599 108.3294 108.3066 110.4104 110.5225 110.413 108.492 108.4497 108.4874 110.5343 110.7311 110.6039 108.3018 108.331 108.2526 110.7355 110.5432 110.6034 108.305 108.2491 108.3182 117.6974 120.1964 122.1062 117.0168 116.8986 126.0846 120.708 116.2954 122.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 9 10 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 11 12 13 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 1 1 2 2 15 15 14 14 15 7 7 6 6 3 3 5 5 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 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 14 14 14 14 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 15 15 14 14 15 15 7 15 15 16 16 16 16 16 16 14 14 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 15 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 16 5 6 3 16 4 6 16 4 5 14 35 7 35 7 35 179.9973 -61.021 61.0153 59.9555 179.9945 -59.9665 -61.3933 58.6458 178.6848 -178.6718 -58.6328 61.4063 -57.6923 62.3164 -177.6839 62.4398 -177.5515 -57.5518 178.8183 -61.1731 58.8266 177.6933 -62.3035 57.7125 57.5539 177.557 -62.427 -58.8328 61.1703 -178.8137 -179.9978 -61.0591 61.0703 59.9555 179.9981 -59.9635 -61.3982 58.6443 178.6827 -178.6773 -58.6347 61.4037 -57.5398 62.481 -177.5143 62.4675 -177.5117 -57.507 178.8462 -61.133 58.8716 -62.4776 57.5558 177.5198 177.5136 -62.4531 57.5109 61.1254 -178.8412 -58.8772 0.0112 -179.9983 179.9904 -0.0048 179.9997 0.0093 179.9955 -0.0098 -0.0094 -179.9952 0.0101 0.0097 -179.9949 179.9999 0.0048 -0.01 179.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 184 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49219 LenC2= 8794 LenP2D= 26762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.45D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00932 0.00934 0.00995 0.01033 0.01033 0.01034 0.02029 0.02099 0.02232 0.02332 0.02396 0.02441 0.02465 0.02483 0.02973 0.03431 0.03480 0.04121 0.04919 0.05915 0.05917 0.05940 0.06010 0.06011 0.06013 0.06021 0.06071 0.06088 0.06102 0.06111 0.06333 0.06770 0.07947 0.07989 0.14203 0.15680 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16046 0.16096 0.16776 0.16785 0.17120 0.17527 0.19643 0.20280 0.20290 0.20709 0.20710 0.20715 0.21521 0.23341 0.24793 0.25000 0.25088 0.25159 0.25478 0.31539 0.34303 0.34350 0.34355 0.34358 0.34359 0.34360 0.34360 0.34360 0.34363 0.34366 0.34367 0.34369 0.34373 0.34374 0.34378 0.34383 0.34539 0.35510 0.35899 0.40181 0.45877 0.49381 0.50688 0.52512 0.52813 0.55485 0.56641 0.58844 RFO step: Lambda=-4.95705642D-06. 1 2 3 0.00222980 0.00000377 0.00000000 0.00000441 0.00000334 0.00000334 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.43450 3.58209 3.58657 3.58657 3.42502 3.58393 3.58601 3.58601 2.55681 2.55134 2.56943 2.58480 2.60449 2.62231 2.56741 2.08659 2.08971 2.08659 2.08738 2.08402 2.09067 2.09067 2.08402 2.08738 2.08666 2.08983 2.08666 2.08746 2.08378 2.09056 2.08378 2.08746 2.09056 2.70730 2.06221 1.74212 1.88866 1.88868 1.97252 1.97252 1.98016 1.74024 1.89171 1.89170 1.96897 1.96898 1.98317 2.19420 2.19490 2.01839 2.05277 2.07769 1.93410 1.93678 1.93409 1.88598 1.88502 1.88597 1.93901 1.91950 1.92984 1.89703 1.88242 1.89492 1.92984 1.91949 1.93902 1.89492 1.88242 1.89703 1.93361 1.93700 1.93361 1.88676 1.88424 1.88676 1.93890 1.91422 1.93156 1.89823 1.88264 1.89734 1.91421 1.93890 1.93157 1.89823 1.89734 1.88264 2.08875 2.08925 2.10518 2.04414 2.04268 2.19637 2.11597 2.04336 2.12386 3.14156 -1.07624 1.07617 1.04624 -3.14156 -1.04617 -0.95594 1.13945 -3.04835 3.04843 -1.13937 0.95601 -0.96792 1.13315 -3.05749 0.94425 3.04531 -1.14532 -3.06396 -0.96289 1.12966 3.05757 -1.13307 0.96799 1.14540 -3.04524 -0.94418 -1.12958 0.96296 3.06403 -3.14159 -1.07991 1.07991 1.04542 -3.14157 -1.04538 -0.95788 1.13832 -3.04868 3.04870 -1.13829 0.95790 -0.97400 1.12502 -3.06490 0.93587 3.03489 -1.15503 -3.07790 -0.97888 1.11438 -1.12500 0.97402 3.06493 -3.03486 -0.93585 1.15506 0.97891 3.07793 -1.11434 0.00007 3.14159 -3.14156 -0.00007 3.14152 0.00001 3.14152 0.00003 0.00001 -3.14153 -0.00005 0.00003 -3.14156 -3.14156 0.00004 -0.00004 3.14155 -0.00046 0.00011 0.00002 0.00002 -0.00052 0.00010 0.00003 0.00003 0.00022 0.00027 -0.00026 -0.00005 -0.00013 -0.00083 0.00037 0.00006 -0.00011 0.00006 0.00005 0.00005 -0.00003 -0.00003 0.00005 0.00005 0.00006 -0.00011 0.00006 0.00007 0.00003 -0.00002 0.00002 0.00007 -0.00002 -0.00025 -0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00007 0.00010 0.00003 0.00001 0.00001 -0.00010 -0.00010 0.00014 -0.00012 -0.00012 -0.00004 0.00017 -0.00017 -0.00009 0.00011 -0.00009 0.00003 0.00001 0.00003 -0.00010 0.00015 -0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.00015 -0.00010 -0.00003 0.00004 -0.00005 -0.00008 0.00009 -0.00008 0.00003 0.00001 0.00003 -0.00010 0.00013 0.00001 -0.00004 0.00004 -0.00004 0.00013 -0.00010 0.00001 -0.00004 -0.00004 0.00004 -0.00011 0.00004 0.00007 -0.00014 0.00005 0.00009 -0.00013 -0.00002 0.00015 0.00000 -0.00007 0.00007 -0.00005 0.00000 0.00005 -0.00004 0.00001 0.00006 -0.00006 -0.00001 0.00004 0.00006 0.00003 0.00008 0.00005 0.00002 0.00006 -0.00002 -0.00005 -0.00001 -0.00008 -0.00003 -0.00006 -0.00006 -0.00002 -0.00005 0.00001 0.00005 0.00002 0.00000 -0.00009 0.00009 -0.00005 0.00000 0.00005 -0.00003 0.00001 0.00006 -0.00006 -0.00001 0.00004 0.00004 0.00002 0.00006 0.00003 0.00001 0.00005 -0.00006 -0.00009 -0.00005 -0.00002 -0.00004 -0.00006 -0.00001 -0.00003 -0.00005 0.00009 0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00111 0.00059 0.00009 0.00009 -0.00159 0.00067 0.00006 0.00006 0.00117 0.00135 -0.00053 -0.00051 -0.00066 -0.00236 0.00032 0.00017 -0.00063 0.00017 0.00010 0.00011 -0.00033 -0.00033 0.00011 0.00010 0.00015 -0.00057 0.00015 0.00008 0.00022 -0.00037 0.00022 0.00008 -0.00036 -0.00141 -0.00013 -0.00009 0.00083 0.00083 -0.00103 -0.00103 0.00060 0.00049 0.00046 0.00046 -0.00090 -0.00090 0.00051 0.00115 -0.00006 0.00005 0.00083 -0.00039 -0.00111 0.00159 -0.00111 0.00069 -0.00073 0.00069 -0.00079 0.00064 0.00041 -0.00059 0.00025 0.00007 0.00041 0.00064 -0.00079 0.00007 0.00025 -0.00058 -0.00107 0.00152 -0.00107 0.00065 -0.00067 0.00065 -0.00097 0.00102 0.00042 -0.00069 0.00033 -0.00014 0.00103 -0.00096 0.00042 -0.00069 -0.00014 0.00032 0.00025 -0.00057 0.00032 0.00040 -0.00005 -0.00035 -0.00047 -0.00032 0.00078 0.00001 -0.00086 0.00088 -0.00118 0.00000 0.00118 -0.00168 -0.00051 0.00067 -0.00067 0.00050 0.00168 0.00239 0.00158 0.00232 0.00224 0.00142 0.00217 0.00041 -0.00041 0.00034 -0.00233 -0.00158 -0.00240 -0.00218 -0.00143 -0.00224 -0.00034 0.00040 -0.00041 -0.00001 -0.00060 0.00059 -0.00111 0.00000 0.00111 -0.00155 -0.00045 0.00066 -0.00066 0.00045 0.00156 0.00045 -0.00034 0.00040 0.00085 0.00005 0.00079 -0.00077 -0.00156 -0.00083 0.00034 -0.00045 -0.00040 -0.00006 -0.00084 -0.00079 0.00156 0.00077 0.00082 0.00004 -0.00005 0.00004 -0.00005 -0.00007 0.00002 -0.00006 0.00003 0.00000 0.00005 -0.00004 0.00004 0.00004 0.00003 0.00003 -0.00005 -0.00005 -0.00111 0.00027 -0.00002 -0.00002 -0.00090 0.00009 0.00003 0.00003 -0.00020 -0.00017 -0.00035 0.00010 0.00007 -0.00049 0.00069 0.00007 -0.00001 0.00007 0.00008 0.00006 0.00008 0.00008 0.00006 0.00008 0.00009 -0.00005 0.00009 0.00017 -0.00014 0.00015 -0.00014 0.00017 0.00016 0.00029 0.00000 -0.00016 0.00000 -0.00001 -0.00023 -0.00023 0.00056 -0.00057 0.00059 0.00060 -0.00081 -0.00081 0.00095 -0.00173 -0.00054 -0.00052 0.00010 -0.00041 -0.00026 0.00045 -0.00026 0.00017 -0.00027 0.00017 -0.00055 0.00090 -0.00022 -0.00028 0.00004 0.00010 -0.00022 0.00090 -0.00055 0.00010 0.00004 -0.00028 -0.00021 0.00024 -0.00021 0.00020 -0.00022 0.00020 -0.00034 0.00036 -0.00004 0.00000 -0.00006 0.00009 0.00036 -0.00034 -0.00005 0.00000 0.00009 -0.00006 -0.00107 0.00072 0.00035 -0.00115 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0.00246 0.00168 0.00140 -0.00014 0.00009 -0.00018 0.00026 0.00022 -0.00002 0.00031 -0.00017 -0.00007 -0.00026 0.00022 -0.00010 -0.00009 -0.00009 -0.00009 0.00015 0.00014 3.43228 3.58294 3.58664 3.58664 3.42253 3.58469 3.58610 3.58610 2.55778 2.55251 2.56856 2.58439 2.60390 2.61946 2.56842 2.08684 2.08907 2.08684 2.08756 2.08419 2.09043 2.09043 2.08419 2.08756 2.08690 2.08920 2.08690 2.08771 2.08385 2.09035 2.08385 2.08771 2.09035 2.70619 2.06208 1.74186 1.88948 1.88949 1.97127 1.97127 1.98132 1.74017 1.89274 1.89275 1.96728 1.96728 1.98463 2.19362 2.19430 2.01793 2.05370 2.07689 1.93273 1.93882 1.93273 1.88683 1.88402 1.88683 1.93767 1.92103 1.93003 1.89617 1.88272 1.89509 1.93002 1.92103 1.93768 1.89508 1.88272 1.89617 1.93234 1.93876 1.93234 1.88761 1.88336 1.88761 1.93760 1.91560 1.93194 1.89755 1.88291 1.89728 1.91560 1.93760 1.93194 1.89755 1.89728 1.88291 2.08793 2.08940 2.10585 2.04339 2.04321 2.19659 2.11541 2.04277 2.12501 3.14155 -1.07745 1.07737 1.04472 -3.14156 -1.04465 -0.95778 1.13913 -3.04715 3.04722 -1.13906 0.95785 -0.96325 1.13688 -3.05244 0.94845 3.04858 -1.14074 -3.06162 -0.96149 1.13237 3.05252 -1.13681 0.96333 1.14081 -3.04852 -0.94838 -1.13230 0.96156 3.06169 -3.14156 -1.08143 1.08149 1.04403 -3.14158 -1.04400 -0.95977 1.13781 -3.04780 3.04784 -1.13777 0.95981 -0.97267 1.12557 -3.06331 0.93684 3.03509 -1.15379 -3.07959 -0.98135 1.11296 -1.12554 0.97269 3.06333 -3.03506 -0.93682 1.15381 0.98137 3.07961 -1.11294 -0.00007 -3.14151 3.14144 0.00019 -3.14144 -0.00001 -3.14135 -0.00013 -0.00006 3.14139 0.00017 -0.00007 3.14153 3.14154 -0.00006 0.00011 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000828 0.000113 0.007741 0.002229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.792672e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 16 3 8 9 10 4 11 12 13 14 15 14 15 7 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 35 1.8175 1.8956 1.8979 1.8979 1.8124 1.8965 1.8976 1.8976 1.353 1.3501 1.3597 1.3678 1.3782 1.3877 1.3586 1.1042 1.1058 1.1042 1.1046 1.1028 1.1063 1.1063 1.1028 1.1046 1.1042 1.1059 1.1042 1.1046 1.1027 1.1063 1.1027 1.1046 1.1063 1.4326 1.0913 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 8 8 9 4 4 4 11 11 12 1 2 14 7 6 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 3 3 5 4 4 5 7 7 14 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 8 9 10 9 10 10 11 12 13 12 13 13 14 15 15 15 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 16 16 5 6 6 14 35 35 99.8158 108.2125 108.2132 113.0172 113.0171 113.4545 99.7085 108.3868 108.3863 112.8139 112.8143 113.6273 125.7185 125.7586 115.6455 117.615 119.0428 110.8158 110.9696 110.8154 108.0585 108.0037 108.0583 111.0971 109.9792 110.5717 108.692 107.8547 108.5709 110.5716 109.9788 111.0975 108.5709 107.8548 108.692 110.7876 110.9817 110.7876 108.1035 107.9593 108.1034 111.0907 109.6768 110.6705 108.7607 107.8672 108.7095 109.6762 111.0905 110.6707 108.7606 108.7097 107.8676 119.6768 119.7051 120.6181 117.1204 117.037 125.8425 121.2362 117.0758 121.688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 9 10 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 11 12 13 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 1 1 2 2 15 15 14 14 15 7 7 6 6 3 3 5 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 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 14 14 14 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 15 15 14 14 15 15 7 15 15 16 16 16 16 16 14 14 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 15 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 16 5 6 3 16 4 6 16 4 5 14 35 7 35 7 179.9979 -61.6642 61.6598 59.9451 -179.9979 -59.9414 -54.7711 65.2859 -174.6575 174.662 -65.281 54.7755 -55.4576 64.9247 -175.181 54.1014 174.4837 -65.622 -175.5519 -55.1696 64.7246 175.1858 -64.9203 55.462 65.6264 -174.4796 -54.0973 -64.7203 55.1736 175.5559 -179.9998 -61.8742 61.8745 59.8981 -179.9989 -59.896 -54.8822 65.2208 -174.6762 174.6779 -65.219 54.8839 -55.806 64.4591 -175.606 53.6215 173.8865 -66.1786 -176.3509 -56.0858 63.849 -64.4575 55.8071 175.6077 -173.8849 -53.6203 66.1803 56.0877 176.3523 -63.8471 0.004 -180.0004 180.0018 -0.004 -180.0039 0.0006 -180.0044 0.002 0.0006 180.0037 -0.0026 0.0018 180.0017 180.002 0.002 -0.0024 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.2861999999999 AuxInfo=1/0/N:8,9,10,11,12,13,16,14,15,7,5,6,3,4,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:35SiSiOON2N2N2CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s1;s1;s1;s2;s2;s2;s3s5;s4s5s6;s7s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.976353 0.000000 1.668642 6.254295 0.000000 5.312317 1.664967 4.633915 0.000000 3.163999 3.950066 2.318745 2.315902 0.000000 5.372707 3.150737 4.063542 2.319762 2.396736 0.000000 5.158980 4.499843 3.607363 3.550487 2.769017 1.349168 0.000000 1.887463 8.828780 2.907595 7.164108 4.938649 6.956994 6.481501 0.000000 1.879968 6.874769 2.935275 5.300294 3.576053 5.810632 5.850265 3.040225 0.000000 1.879952 6.875472 2.935718 5.300934 3.576743 5.811357 5.850912 3.039960 3.060400 0.000000 7.762436 1.887550 7.400904 2.902343 5.111433 4.928065 6.265312 9.649696 7.397759 7.398343 0.000000 7.885201 1.879952 7.001616 2.933510 4.853231 3.560274 4.756829 9.665216 7.568686 8.164751 3.040309 0.000000 7.885797 1.879845 7.002258 2.933741 4.853794 3.560745 4.757312 9.665880 8.164536 7.570093 3.039936 3.060300 0.000000 2.805014 5.055398 1.369186 3.511745 1.340191 2.694379 2.359641 4.268440 3.656655 3.657222 6.383771 5.749795 5.750375 0.000000 4.503888 2.805035 3.512149 1.374518 1.341316 1.347591 2.309158 6.254988 4.785640 4.786319 4.268470 3.656734 3.657180 2.255514 0.000000 4.007100 5.288921 2.374172 3.999794 2.371265 2.319121 1.345445 5.183675 4.895309 4.895926 6.883800 5.720898 5.721498 1.369565 2.625469 0.000000 2.489839 9.178047 3.146821 7.528997 5.275964 7.131979 6.544603 1.093905 3.248741 3.998143 10.089839 9.818356 10.091862 4.474237 6.543733 5.230944 0.000000 2.491349 9.428659 3.840389 7.770710 5.655209 7.814996 7.446754 1.093915 3.226896 3.226470 10.072440 10.331247 10.331912 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10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74953 1.22058 0.89610 1.08506 0.81635 0.22350 1.97501 1.97130 1.97842 0.01033 0.01315 0.00855 0.43652 0.37016 0.47901 0.10527 0.08829 0.15053 0.74952 1.22059 0.89604 1.08524 0.81597 0.21739 1.96874 1.97758 1.97840 0.01474 0.00875 0.00857 0.33043 0.47664 0.47875 0.06248 0.12086 0.14936 1.13206 0.85977 0.91103 0.91570 1.05249 1.23593 1.23439 0.29524 0.45485 0.51002 1.13206 0.85978 0.91317 0.90731 1.10748 1.17497 1.23889 0.31014 0.42204 0.50853 1.15966 0.83031 0.88561 0.72570 0.94840 1.13453 0.88540 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4.162288 3.580898 3.580891 2.308575 0.000000 4.142148 5.279251 2.409184 4.031156 2.425991 2.358689 1.358613 5.186470 4.890803 4.890805 6.817364 5.547364 5.547260 1.432643 2.681341 0.000000 2.509965 9.147936 3.028114 7.383912 5.135084 7.072853 6.506788 1.104176 3.349309 4.109508 9.960884 9.609567 9.900393 4.339302 6.437360 5.190265 0.000000 2.513225 9.519724 3.838980 7.707875 5.603832 7.839690 7.491655 1.105824 3.436709 3.436666 10.056262 10.259047 10.259010 5.122266 6.971132 6.227163 1.788591 0.000000 2.509959 9.147908 3.028074 7.383888 5.135057 7.072816 6.506736 1.104176 4.109502 3.349334 9.960853 9.900405 9.609498 4.339247 6.437342 5.190208 1.786636 1.788589 0.000000 2.516249 7.211487 3.197640 5.545087 3.855253 5.881386 5.837267 3.349474 1.104593 4.120638 7.745619 7.469786 8.459909 3.789525 4.971033 4.907952 3.160537 3.708130 4.342935 0.000000 2.499734 5.807807 3.258743 4.124838 2.848429 5.047970 5.385495 4.100428 1.102816 3.350556 6.125190 6.359569 7.103700 3.401983 3.866160 4.705128 4.333914 4.440684 4.941472 1.793635 0.000000 2.510329 7.542200 3.970701 5.837883 4.370102 6.703262 6.869676 3.434065 1.106336 3.437830 7.708175 8.147043 8.773712 4.624476 5.543429 5.967321 3.711893 3.343763 4.443292 1.787031 1.793691 0.000000 2.510327 7.542143 3.970714 5.837830 4.370076 6.703248 6.869665 3.434097 3.437793 1.106336 7.708069 8.773658 8.147027 4.624447 5.543424 5.967316 4.443306 3.343754 3.711989 4.446458 3.707651 3.338339 0.000000 2.499729 5.807781 3.258716 4.124815 2.848404 5.047943 5.385447 4.100420 3.350581 1.102816 6.125138 7.103686 6.359555 3.401915 3.866169 4.705075 4.941472 4.440659 4.333909 4.345133 3.154174 3.707746 1.793690 0.000000 2.516254 7.211544 3.197699 5.545145 3.855326 5.881481 5.837343 3.349447 4.120644 1.104593 7.745610 8.460004 7.469856 3.789554 4.971154 4.908016 4.342939 3.708025 3.160536 4.965821 4.345136 4.446477 1.787032 1.793635 0.000000 7.444347 2.510498 7.360123 3.022665 5.090597 5.101692 6.432789 9.328989 6.723474 7.132536 1.104214 3.345696 4.106965 6.394784 4.330906 6.976040 9.692775 9.776790 9.855992 7.229472 5.626560 7.163037 7.567714 6.106678 7.818877 0.000000 8.756916 2.514327 8.471372 3.833729 6.128948 5.555299 6.932734 10.646171 8.275925 8.275874 1.105889 3.432564 3.432557 7.369286 5.115278 7.717008 11.048936 11.162074 11.048901 8.798458 7.198992 8.780476 8.780362 7.198932 8.798438 1.789183 0.000000 7.444309 2.510497 7.360076 3.022644 5.090560 5.101654 6.432735 9.328945 7.132559 6.723393 1.104213 4.106957 3.345717 6.394726 4.330889 6.975982 9.855978 9.776744 9.692701 7.818867 6.106706 7.567814 7.162903 5.626479 7.229413 1.786193 1.789182 0.000000 7.599044 2.515919 6.893672 3.201036 4.846631 3.825016 4.936290 9.310719 6.882351 7.945555 3.341396 1.104636 4.122907 5.731598 3.796488 5.765759 9.354052 10.005752 9.816974 6.953411 5.898684 7.650256 8.666547 7.103713 8.545111 3.151341 3.697029 4.336354 0.000000 7.628627 2.495211 6.552906 3.250447 4.642633 2.788966 3.770247 9.242401 7.315693 7.972428 4.095055 1.102687 3.356185 5.255325 3.395117 4.884267 9.271083 10.077325 9.571027 7.365662 6.448637 8.234244 8.852317 7.180752 8.364466 4.326120 4.437169 4.936191 1.794335 0.000000 8.877688 2.511365 8.022230 3.969651 5.895581 4.309033 5.453364 10.608750 8.400332 9.007512 3.436188 1.106278 3.435435 6.743222 4.622949 6.547412 10.715022 11.356099 10.989149 8.547023 7.415300 9.194837 9.780718 8.092666 9.465276 3.715917 3.344937 4.444883 1.787160 1.795096 0.000000 7.628570 2.495206 6.552819 3.250416 4.642567 2.788842 3.770082 9.242331 7.972363 7.315691 4.095055 3.356191 1.102687 5.255207 3.395081 4.884124 9.570979 10.077255 9.270984 8.364308 7.180723 8.852313 8.234224 6.448606 7.365738 4.936190 4.437166 4.326125 4.351382 3.163512 3.709236 0.000000 7.599021 2.515919 6.893607 3.201034 4.846593 3.824917 4.936137 9.310679 7.945560 6.882363 3.341394 4.122906 1.104636 5.731490 3.796492 5.765624 9.816956 10.005710 9.353979 8.545038 7.103742 8.666632 7.650255 5.898677 6.953470 4.336361 3.697001 3.151354 4.967550 4.351385 4.442763 1.794335 0.000000 8.877666 2.511368 8.022176 3.969647 5.895548 4.308948 5.453240 10.608714 9.007504 8.400342 3.436214 3.435422 1.106277 6.743141 4.622937 6.547304 10.989136 11.356065 10.714952 9.465186 8.092688 9.780781 9.194822 7.415289 8.547091 4.444900 3.344951 3.715969 4.442760 3.709199 3.330451 1.795097 1.787164 0.000000 4.505050 6.326379 2.687685 5.122108 3.418458 3.333207 2.094371 5.164208 5.413156 5.413167 7.900940 6.487794 6.487687 2.210393 3.772478 1.091273 5.035488 6.257178 5.035426 5.302489 5.415260 6.475041 6.475054 5.415214 5.302560 8.058985 8.785896 8.058926 6.704170 5.733493 7.456127 5.733349 6.704030 7.456012 0.000000 0.7911764 0.1987113 0.1778595 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49219 LenC2= 8833 LenP2D= 26932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.65D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1246.31410861876 -1246.53661466549 -0.222506046727 -1246.83976830084 -0.303153635356 -1246.82335064244 0.016417658402 -1246.89840283816 -0.075052195718 -1246.90590542078 -0.007502582617 -1246.90724146863 -0.001336047849 -1246.90734419155 -0.000102722923 -1246.90736365606 -0.000019464515 -1246.90730234376 0.000061312300 -1246.90730183542 0.000000508343 -1246.90730271972 -0.000000884295 -1246.90730274889 -0.000000029171 -1246.90730277351 -0.000000024622 -1246.90730277564 -0.000000002130 -1246.90730277593 -0.000000000292 -1246.90730277598 -0.000000000051 -1246.90730277598 0.000000000005 -1246.90730278 18 1.242869932487e+03 -5.652346080915e+03 1.804686817286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43641781e-01 -7.63574933e-01 3.22410820e-04 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 14 14 8 8 7 7 7 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 -0.032723644 -0.057581299 -0.000032596 0.066459556 0.001372532 -0.000035835 0.029568376 0.051096643 0.000023907 -0.064247393 0.008142573 0.000012298 -0.003705268 -0.016139666 0.000018370 0.025422189 0.012096853 0.000018959 0.007655441 0.020470176 -0.000016312 0.007173859 0.011168628 -0.000089571 0.006484959 0.004808295 -0.002444828 0.006432734 0.004791110 0.002424657 -0.012879046 0.000464903 -0.000083345 -0.007023026 0.003106146 -0.002536050 -0.006923364 0.003048074 0.002577941 -0.042493760 -0.040663132 -0.000025775 0.023415342 -0.036361189 -0.000014179 -0.000027598 0.039031978 0.000015215 -0.004260648 0.004086031 -0.005157817 -0.001719873 -0.006273131 -0.000003254 -0.004285623 0.004146207 0.005246154 -0.001395990 0.002220723 -0.007637044 0.006396491 -0.002334108 -0.001080658 -0.004739511 -0.005115712 0.000606704 -0.004716045 -0.005084839 -0.000626008 0.006449006 -0.002355640 0.001098933 -0.001393655 0.002238367 0.007674719 -0.001502317 -0.005648528 -0.005078118 0.006442112 0.001599092 -0.000007245 -0.001544203 -0.005691023 0.005159580 -0.001227482 -0.002386143 -0.007630839 -0.001409934 0.006660415 -0.000867007 0.006861831 -0.001556431 0.000538021 -0.001431038 0.006749136 0.000876885 -0.001237817 -0.002387731 0.007628210 0.006796283 -0.001552739 -0.000556185 -0.004670943 0.003833426 0.000002117 0.066459556 0.015890439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1246.93661402761 -1246.93664560817 -0.000031580556 -1246.93663537634 0.000010231835 -1246.93665836180 -0.000022985469 -1246.93665963970 -0.000001277893 -1246.93665971008 -0.000000070382 -1246.93665972286 -0.000000012779 -1246.93665972410 -0.000000001246 -1246.93665972428 -0.000000000175 -1246.93665972432 -0.000000000038 -1246.93665972 10 1.241808789936e+03 -5.636991298360e+03 1.798040306075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.482801 -65.477169 -18.789609 -18.781009 -14.045771 -14.027135 -14.017446 -10.027378 -10.019893 -9.942339 -9.881644 -9.879280 -9.879277 -9.875978 -9.873059 -9.873055 -5.101159 -5.095402 -3.515043 -3.509930 -3.509811 -3.509301 -3.504189 -3.504040 -0.989882 -0.968715 -0.926842 -0.848554 -0.748715 -0.660299 -0.653026 -0.623844 -0.622903 -0.621165 -0.616309 -0.615151 -0.599404 -0.526128 -0.497129 -0.471706 -0.435760 -0.423889 -0.400328 -0.394422 -0.378637 -0.372231 -0.369001 -0.367932 -0.364316 -0.362464 -0.359012 -0.355364 -0.352983 -0.349756 -0.345773 -0.345262 -0.339563 -0.326267 -0.310735 -0.294141 -0.286279 -0.277914 -0.274998 -0.268923 -0.266155 -0.255709 -0.249002 -0.222668 -0.188162 -0.090814 -0.052981 0.020056 0.026499 0.052111 0.054631 0.057567 0.069933 0.076243 0.079833 0.087283 0.113845 0.118373 0.123486 0.125376 0.131235 0.132756 0.135455 0.138077 0.150541 0.156693 0.169431 0.172076 0.176979 0.181158 0.182162 0.188412 0.189081 0.189676 0.193782 0.194920 0.200777 0.206729 0.221090 0.231777 0.244811 0.247930 0.251697 0.256032 0.258398 0.262367 0.268475 0.271226 0.276563 0.279121 0.284765 0.297793 0.298892 0.317743 0.332840 0.333008 0.342498 0.342726 0.347498 0.355738 0.377459 0.380689 0.385642 0.390865 0.391302 0.422119 0.425589 0.435690 0.455752 0.467477 0.481991 0.483945 0.494131 0.512069 0.520996 0.525807 0.539982 0.551323 0.573484 0.585981 0.620030 0.620943 0.660113 0.708769 0.710561 0.774213 0.796438 0.801283 0.815076 0.830281 0.838092 0.840074 0.857329 0.885506 0.893342 0.893605 0.901385 0.946182 0.961999 0.967801 1.004410 1.035277 1.045828 1.046354 1.080162 1.084640 1.086595 1.088704 1.091162 1.115100 1.118683 1.132412 1.133215 1.134203 1.149188 1.154665 1.161967 1.168432 1.176361 1.220324 1.237185 1.332913 1.436528 1.503000 1.714569 1.731803 4.962059 4.962454 4.970980 4.975476 5.028387 5.037151 5.574211 5.594110 22.321760 22.411341 22.584033 22.590854 22.591673 22.597696 22.602385 22.616614 22.617926 31.405377 31.522163 31.542328 41.535626 41.546636 142.918474 142.938960 92.155786 92.155839 29.116462 29.116384 22.047802 22.046635 22.044363 15.957827 15.957227 15.953284 15.955543 15.955196 15.955493 15.955549 15.955214 15.955464 13.060615 13.060800 12.095148 12.098423 12.099502 12.095152 12.098622 12.099643 2.233871 2.569576 2.256158 2.253664 2.124484 1.399315 1.359604 1.841632 1.343383 1.324072 1.376605 1.323673 1.999216 1.830184 1.864651 1.920966 1.347143 1.280132 1.493907 1.479241 1.231516 1.001250 0.997260 1.008336 1.108600 1.067121 1.076612 1.066111 1.022139 1.068571 1.036448 1.133991 1.021658 1.597595 1.955587 1.897206 1.423018 1.350701 1.590128 1.837917 1.782050 1.977647 1.999105 1.890281 2.150094 2.037300 1.944495 1.749631 1.815471 1.594978 1.935167 1.615474 1.231885 1.220182 1.276323 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-0.00003 -0.28197 0.00310 -0.82770 -1.03239 -0.63493 -1.54470 -0.08862 -0.00002 -0.00007 -0.01328 1.04898 0.00015 -0.49788 -0.58728 -0.00030 -0.00034 -0.74016 -0.00116 -0.17577 -0.29369 -0.00017 -0.00002 -1.43655 -0.04822 -0.21122 -1.80788 -1.46754 1.79382 0.27267 -2.37612 -1.11600 -0.31312 -0.17408 -0.00007 0.00000 0.02956 0.01412 -0.02915 -0.18828 -0.07948 -0.11475 0.04516 0.02485 0.02243 0.00000 0.00000 -0.03499 -0.02977 0.02739 -0.10646 0.05202 0.16412 -0.08020 -0.02364 -0.03197 -0.01618 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74958 1.22051 0.89698 1.08433 0.83087 0.26199 1.97392 1.96885 1.97805 0.01073 0.01374 0.00871 0.42841 0.35531 0.47593 0.12009 0.09546 0.14208 0.74957 1.22052 0.89691 1.08450 0.83087 0.25607 1.96521 1.97744 1.97810 0.01574 0.00882 0.00870 0.30691 0.47562 0.47628 0.09612 0.10614 0.14170 1.13225 0.85954 0.92839 0.92495 1.03709 1.20237 1.21843 0.26665 0.47048 0.49424 1.13224 0.85956 0.92954 0.91320 1.08567 1.15240 1.22423 0.33883 0.38286 0.49300 1.15969 0.83031 0.88119 0.74652 0.93884 1.11444 0.89621 -0.05683 0.25193 0.31151 1.16000 0.83003 0.90451 0.80034 1.09386 0.85525 0.89734 0.29712 0.01487 0.32109 1.16011 0.82995 0.92106 0.79660 0.94302 1.08222 0.78305 0.03269 0.20081 0.27441 1.17414 0.81446 0.70454 0.82924 0.93328 0.91281 0.91812 0.26842 0.23169 0.24054 1.17414 0.81444 0.70297 0.84244 0.92936 0.91302 0.92257 0.24861 0.23671 0.25534 1.17414 0.81444 0.70297 0.84244 0.92936 0.91302 0.92257 0.24861 0.23672 0.25533 1.17414 0.81445 0.70435 0.82960 0.91080 0.93519 0.91719 0.22664 0.27627 0.24174 1.17414 0.81444 0.70290 0.84240 0.90971 0.93309 0.92226 0.22990 0.25697 0.25717 1.17414 0.81444 0.70290 0.84240 0.90971 0.93309 0.92226 0.22990 0.25697 0.25717 1.17446 0.81419 0.78854 0.24302 0.81456 0.92692 0.77271 -0.00100 0.04176 0.18125 1.17446 0.81434 0.79764 0.22697 0.86347 0.85116 0.79130 0.07446 0.12573 0.18669 1.17434 0.81416 0.76700 0.48897 0.87614 0.93435 0.80376 0.07690 0.20912 0.23241 0.50175 0.24565 0.50139 0.26600 0.50175 0.24565 0.50177 0.25451 0.49924 0.21605 0.50116 0.26348 0.50116 0.26348 0.49924 0.21604 0.50177 0.25452 0.50190 0.24645 0.50159 0.26821 0.50190 0.24645 0.50196 0.25634 0.49889 0.21372 0.50137 0.26494 0.49889 0.21372 0.50196 0.25634 0.50137 0.26494 0.50895 0.22416 Mulliken charges: 1 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 Si Si O O N N N 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 1.384449 1.404793 -0.534408 -0.511530 -0.073801 -0.174416 -0.023928 -1.027239 -1.039591 -1.039593 -1.030370 -1.042968 -1.042967 0.243588 0.093799 -0.377138 0.252592 0.232617 0.252593 0.243711 0.284711 0.235359 0.235360 0.284712 0.243710 0.251655 0.230206 0.251656 0.241699 0.287384 0.233686 0.287390 0.241698 0.233685 0.266895 0.00000 -4.90522416e-01 -1.14542036e+00 -9.34890234e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2468 -2.9114 -0.0002 3.1671 -91.0119 -117.9360 -109.6558 -1.9231 -0.0004 -0.0006 15.1893 -11.7347 -3.4546 -1.9231 -0.0004 -0.0006 16.8530 48.4109 0.0128 -28.8553 -17.0317 0.0004 -5.1714 21.5690 0.0028 -0.0016 -6206.1969 -1491.4588 -656.7748 37.7472 0.0084 -33.0503 -0.0362 0.0039 -0.0351 -1323.3367 -1208.0845 -353.0126 -0.0091 0.0026 -20.9164 0 -1246.9366597 9.391E-9 2.497E-4 11.2928755,-8.7244945,-2.568381,-1.4297594,-0.0002758,-0.0004393 C01 [X(C9H19N3O2Si2)] -0.4905224 -1.1454204 -0.0000935 @ 0.000557179 0.000524870 -0.000000706 -0.000857444 0.000263129 0.000000837 -0.000551046 -0.000386485 0.000004376 0.000601134 -0.000357959 -0.000005130 -0.000157059 0.000061671 -0.000001043 -0.000566848 -0.000716513 -0.000003596 0.000544839 0.000063240 -0.000002028 -0.000309477 -0.000434013 0.000000173 -0.000106055 -0.000128879 0.000086673 -0.000105561 -0.000128104 -0.000086788 0.000492863 -0.000044970 0.000000027 0.000176861 -0.000056065 0.000075423 0.000176286 -0.000056003 -0.000076497 0.000639741 0.000078584 -0.000011195 0.000236347 0.001112933 0.000014834 -0.000632121 -0.000306484 0.000002590 0.000058876 0.000096415 -0.000023487 0.000036745 0.000109888 -0.000000164 0.000058754 0.000096554 0.000023500 0.000049186 0.000092338 -0.000011888 0.000040514 -0.000039339 -0.000088343 -0.000016756 0.000043604 -0.000007137 -0.000016762 0.000043508 0.000007199 0.000040753 -0.000039753 0.000088484 0.000049057 0.000092465 0.000011828 -0.000107932 0.000001219 -0.000025093 -0.000109605 -0.000013049 -0.000000052 -0.000108045 0.000001112 0.000025164 -0.000075306 -0.000039279 -0.000026045 0.000001263 0.000028626 -0.000087239 -0.000021129 0.000007506 0.000000470 0.000001457 0.000028294 0.000087329 -0.000074969 -0.000039366 0.000026370 -0.000020560 0.000007173 -0.000000108 0.000074822 0.000033129 0.000001261 238.2861999999999 AuxInfo=1/0/N:8,9,10,11,12,13,16,14,15,7,5,6,3,4,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:35SiSiOON2N2N2CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s1;s1;s1;s2;s2;s2;s3s5;s4s5s6;s7s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000087057 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H19N3O2Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.2861999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,16,14,15,7,5,6,3,4,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:35SiSiOON2N2N2CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s1;s1;s1;s2;s2;s2;s3s5;s4s5s6;s7s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23576.inp" -scrdir="/scratch/" chk=000087057-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087057 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 28 28 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001113 0.000250 0.048860 0.013421 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.553353e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.2055645503 214 484 214 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.2861999999999 AuxInfo=1/0/N:8,9,10,11,12,13,16,14,15,7,5,6,3,4,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:35SiSiOON2N2N2CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s1;s1;s1;s2;s2;s2;s3s5;s4s5s6;s7s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.016021 0.000000 1.817458 6.360217 0.000000 5.206602 1.812442 4.662686 0.000000 3.101227 4.052679 2.345428 2.318925 0.000000 5.415597 3.049086 4.123173 2.334884 2.453452 0.000000 5.261768 4.423719 3.652916 3.584076 2.829692 1.378236 0.000000 1.895558 8.834577 2.840942 7.037891 4.822001 6.928068 6.480719 0.000000 1.897935 6.796415 3.010229 5.061638 3.412548 5.691976 5.794257 3.163655 0.000000 1.897934 6.796410 3.010243 5.061635 3.412558 5.691993 5.794263 3.163653 3.173606 0.000000 7.655592 1.896535 7.419761 2.835686 5.087054 4.781460 6.152585 9.546564 7.193781 7.193738 0.000000 7.786018 1.897635 6.934266 3.009271 4.821535 3.361187 4.539634 9.507518 7.324700 7.983204 3.160500 0.000000 7.785993 1.897636 6.934212 3.009264 4.821500 3.361101 4.539514 9.507481 7.983190 7.324708 3.160507 3.176242 0.000000 2.829305 5.131210 1.353007 3.536416 1.359684 2.770690 2.432485 4.169756 3.580561 3.580541 6.361873 5.671164 5.671081 0.000000 4.468756 2.822703 3.560053 1.350111 1.367818 1.387668 2.366047 6.172331 4.608174 4.608212 4.162288 3.580899 3.580891 2.308574 0.000000 4.142148 5.279250 2.409184 4.031155 2.425991 2.358689 1.358613 5.186470 4.890803 4.890805 6.817364 5.547364 5.547259 1.432643 2.681340 0.000000 2.509965 9.147936 3.028115 7.383912 5.135084 7.072853 6.506788 1.104176 3.349310 4.109508 9.960884 9.609567 9.900393 4.339302 6.437360 5.190266 0.000000 2.513225 9.519724 3.838980 7.707875 5.603832 7.839691 7.491655 1.105824 3.436710 3.436666 10.056262 10.259047 10.259010 5.122266 6.971132 6.227163 1.788591 0.000000 2.509958 9.147908 3.028074 7.383887 5.135057 7.072816 6.506736 1.104175 4.109502 3.349334 9.960853 9.900406 9.609498 4.339247 6.437341 5.190209 1.786635 1.788588 0.000000 2.516249 7.211487 3.197640 5.545087 3.855253 5.881387 5.837267 3.349474 1.104593 4.120638 7.745619 7.469786 8.459909 3.789525 4.971033 4.907952 3.160537 3.708131 4.342935 0.000000 2.499734 5.807807 3.258743 4.124838 2.848429 5.047970 5.385494 4.100428 1.102816 3.350556 6.125190 6.359570 7.103700 3.401983 3.866160 4.705127 4.333914 4.440684 4.941472 1.793635 0.000000 2.510329 7.542200 3.970701 5.837883 4.370102 6.703262 6.869675 3.434065 1.106336 3.437831 7.708175 8.147043 8.773712 4.624476 5.543428 5.967321 3.711894 3.343764 4.443291 1.787030 1.793690 0.000000 2.510328 7.542143 3.970714 5.837830 4.370077 6.703248 6.869665 3.434098 3.437793 1.106336 7.708069 8.773659 8.147027 4.624447 5.543424 5.967316 4.443306 3.343754 3.711989 4.446458 3.707651 3.338339 0.000000 2.499729 5.807781 3.258716 4.124815 2.848405 5.047943 5.385447 4.100421 3.350581 1.102817 6.125138 7.103686 6.359555 3.401915 3.866168 4.705076 4.941473 4.440660 4.333909 4.345132 3.154174 3.707746 1.793690 0.000000 2.516254 7.211544 3.197700 5.545145 3.855327 5.881482 5.837343 3.349447 4.120645 1.104593 7.745610 8.460005 7.469856 3.789553 4.971154 4.908016 4.342940 3.708025 3.160537 4.965821 4.345136 4.446477 1.787032 1.793636 0.000000 7.444347 2.510499 7.360123 3.022665 5.090597 5.101692 6.432789 9.328989 6.723474 7.132536 1.104214 3.345697 4.106966 6.394783 4.330907 6.976039 9.692775 9.776790 9.855992 7.229472 5.626561 7.163036 7.567714 6.106678 7.818877 0.000000 8.756916 2.514327 8.471372 3.833729 6.128947 5.555299 6.932733 10.646171 8.275924 8.275873 1.105889 3.432564 3.432557 7.369286 5.115278 7.717008 11.048936 11.162074 11.048900 8.798458 7.198992 8.780476 8.780362 7.198932 8.798438 1.789183 0.000000 7.444310 2.510498 7.360076 3.022645 5.090560 5.101654 6.432735 9.328946 7.132559 6.723394 1.104214 4.106958 3.345717 6.394726 4.330890 6.975982 9.855978 9.776744 9.692701 7.818867 6.106706 7.567815 7.162903 5.626479 7.229414 1.786194 1.789182 0.000000 7.599044 2.515919 6.893671 3.201036 4.846630 3.825015 4.936289 9.310719 6.882351 7.945555 3.341396 1.104636 4.122907 5.731598 3.796488 5.765758 9.354052 10.005752 9.816974 6.953411 5.898684 7.650256 8.666547 7.103713 8.545111 3.151341 3.697029 4.336354 0.000000 7.628627 2.495211 6.552905 3.250446 4.642633 2.788966 3.770247 9.242401 7.315692 7.972428 4.095055 1.102686 3.356185 5.255325 3.395117 4.884267 9.271083 10.077325 9.571027 7.365662 6.448637 8.234244 8.852317 7.180752 8.364466 4.326119 4.437169 4.936191 1.794334 0.000000 8.877689 2.511365 8.022230 3.969651 5.895581 4.309033 5.453364 10.608751 8.400333 9.007513 3.436188 1.106278 3.435435 6.743222 4.622950 6.547411 10.715023 11.356100 10.989149 8.547023 7.415301 9.194837 9.780719 8.092667 9.465277 3.715918 3.344938 4.444884 1.787161 1.795096 0.000000 7.628570 2.495205 6.552818 3.250416 4.642566 2.788841 3.770082 9.242331 7.972363 7.315691 4.095054 3.356191 1.102687 5.255207 3.395082 4.884124 9.570979 10.077255 9.270984 8.364308 7.180723 8.852313 8.234224 6.448606 7.365738 4.936190 4.437166 4.326125 4.351382 3.163512 3.709235 0.000000 7.599021 2.515919 6.893606 3.201034 4.846593 3.824917 4.936137 9.310679 7.945560 6.882363 3.341393 4.122907 1.104636 5.731490 3.796492 5.765624 9.816957 10.005710 9.353979 8.545038 7.103743 8.666632 7.650255 5.898677 6.953470 4.336361 3.697001 3.151353 4.967550 4.351385 4.442764 1.794335 0.000000 8.877666 2.511368 8.022175 3.969647 5.895548 4.308948 5.453240 10.608714 9.007504 8.400342 3.436214 3.435422 1.106277 6.743141 4.622937 6.547304 10.989136 11.356065 10.714952 9.465186 8.092688 9.780781 9.194822 7.415289 8.547091 4.444900 3.344951 3.715968 4.442760 3.709199 3.330451 1.795097 1.787164 0.000000 4.505050 6.326379 2.687684 5.122108 3.418459 3.333207 2.094372 5.164207 5.413156 5.413166 7.900940 6.487794 6.487687 2.210393 3.772478 1.091273 5.035487 6.257177 5.035426 5.302489 5.415260 6.475040 6.475054 5.415214 5.302560 8.058985 8.785896 8.058926 6.704170 5.733493 7.456127 5.733349 6.704031 7.456012 0.000000 C9H19N3O2Si2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.2861999999999 AuxInfo=1/0/N:8,9,10,11,12,13,16,14,15,7,5,6,3,4,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:35SiSiOON2N2N2CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s1;s1;s1;s2;s2;s2;s3s5;s4s5s6;s7s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7911765 0.1987113 0.1778595 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49219 LenC2= 8833 LenP2D= 26932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.65D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1246.37800852934 -1246.58981355718 -0.211805027841 -1246.86706390588 -0.277250348695 -1246.81490293886 0.052160967017 -1246.92705692891 -0.112153990047 -1246.93478401911 -0.007727090203 -1246.93623459353 -0.001450574415 -1246.93644981528 -0.000215221748 -1246.93646566115 -0.000015845878 -1246.93665914563 -0.000193484471 -1246.93665815623 0.000000989392 -1246.93665960064 -0.000001444402 -1246.93665958659 0.000000014042 -1246.93665963076 -0.000000044162 -1246.93665963500 -0.000000004247 -1246.93665963531 -0.000000000308 -1246.93665963532 -0.000000000005 -1246.93665963536 -0.000000000045 -1246.93665964 18 1.241808792024e+03 -5.636991352909e+03 1.798040336699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605951. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 3.65D+02 1.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.97D+02 3.67D+00. 105 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 4.63D-01 7.81D-02. 105 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 2.22D-04 1.96D-03. 65 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 4.81D-08 2.19D-05. 10 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 4.21D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 5.82D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-14 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.910 6.423 168.633 -0.001 -0.003 133.950 374.617 12.945 309.513 -0.003 -0.010 206.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2126.200S 2017-06-16T17:08:59.000+02:00 -65.48280 -65.47717 -18.78961 -18.78101 -14.04577 -14.02714 -14.01745 -10.02738 -10.01989 -9.94234 -9.88164 -9.87928 -9.87928 -9.87598 -9.87306 -9.87306 -5.10116 -5.09540 -3.51504 -3.50993 -3.50981 -3.50930 -3.50419 -3.50404 -0.98988 -0.96871 -0.92684 -0.84855 -0.74872 -0.66030 -0.65303 -0.62384 -0.62290 -0.62116 -0.61631 -0.61515 -0.59940 -0.52613 -0.49713 -0.47171 -0.43576 -0.42389 -0.40033 -0.39442 -0.37864 -0.37223 -0.36900 -0.36793 -0.36432 -0.36246 -0.35901 -0.35536 -0.35298 -0.34976 -0.34577 -0.34526 -0.33956 -0.32627 -0.31074 -0.29414 -0.28628 -0.27791 -0.27500 -0.26892 -0.26615 -0.25571 -0.24900 -0.22267 -0.18816 -0.09081 -0.05298 0.02006 0.02650 0.05211 0.05463 0.05757 0.06993 0.07624 0.07983 0.08728 0.11385 0.11837 0.12349 0.12538 0.13124 0.13276 0.13545 0.13808 0.15054 0.15669 0.16943 0.17208 0.17698 0.18116 0.18216 0.18841 0.18908 0.18968 0.19378 0.19492 0.20078 0.20673 0.22109 0.23178 0.24481 0.24793 0.25170 0.25603 0.25840 0.26237 0.26847 0.27123 0.27656 0.27912 0.28477 0.29779 0.29889 0.31774 0.33284 0.33301 0.34250 0.34273 0.34750 0.35574 0.37746 0.38069 0.38564 0.39086 0.39130 0.42212 0.42559 0.43569 0.45575 0.46748 0.48199 0.48395 0.49413 0.51207 0.52100 0.52581 0.53998 0.55132 0.57348 0.58598 0.62003 0.62094 0.66011 0.70877 0.71056 0.77421 0.79644 0.80128 0.81508 0.83028 0.83809 0.84007 0.85733 0.88551 0.89334 0.89361 0.90139 0.94618 0.96200 0.96780 1.00441 1.03528 1.04583 1.04635 1.08016 1.08464 1.08660 1.08870 1.09116 1.11510 1.11868 1.13241 1.13321 1.13420 1.14919 1.15466 1.16197 1.16843 1.17636 1.22032 1.23719 1.33291 1.43653 1.50300 1.71457 1.73180 4.96206 4.96245 4.97098 4.97548 5.02839 5.03715 5.57421 5.59411 22.32176 22.41134 22.58403 22.59085 22.59167 22.59770 22.60238 22.61661 22.61793 31.40538 31.52216 31.54233 41.53563 41.54664 142.91847 142.93896 1-A. Mulliken charges: 1 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 Si Si O O N N N 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 1.384451 1.404792 -0.534409 -0.511530 -0.073801 -0.174416 -0.023928 -1.027239 -1.039591 -1.039593 -1.030370 -1.042967 -1.042967 0.243589 0.093796 -0.377138 0.252592 0.232617 0.252593 0.243711 0.284711 0.235359 0.235360 0.284712 0.243710 0.251655 0.230206 0.251656 0.241699 0.287384 0.233686 0.287390 0.241698 0.233685 0.266895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Si Si O O N N N C C C C C C C C C 1.384451 1.404792 -0.534409 -0.511530 -0.073801 -0.174416 -0.023928 -0.289437 -0.275810 -0.275811 -0.296854 -0.280197 -0.280194 0.243589 0.093796 -0.110243 0.00000 4.90935810e-01 -1.14524367e+00 9.20798436e-05 2.29909541e+02 6.42250851e+00 1.68633234e+02 -1.30716197e-03 -3.12327496e-03 1.33949626e+02 -0.0017 -0.0015 -0.0012 1.9930 8.6362 12.3287 30.7273 32.4157 54.1943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6913 32.3712 54.1878 62.8435 72.5993 97.2736 98.3179 110.6146 134.6638 135.7425 136.7859 142.7122 148.1130 161.1791 168.1488 173.6070 194.8267 197.5532 199.0060 211.9569 222.0621 228.4113 264.0644 281.7654 330.3991 373.6228 461.3608 530.8334 587.8049 593.0976 600.6200 639.3422 685.5597 689.7546 711.5969 711.6859 713.4150 715.4529 757.8624 758.7921 768.3803 798.4493 819.9685 821.2780 822.3301 827.9353 862.0723 915.5656 919.9736 922.2635 923.6475 925.8018 936.1788 942.4920 1023.9728 1042.2326 1158.8921 1291.4117 1299.1711 1301.8601 1302.8034 1305.2152 1312.7861 1315.6328 1317.0479 1404.7075 1432.0646 1432.7066 1442.7524 1444.7262 1444.7933 1445.6067 1446.7883 1447.2837 1448.0928 1453.2296 1453.8474 1465.8801 1467.8614 1485.2300 2987.6767 2987.9813 2988.4874 2988.6009 2990.1596 2990.7591 3086.2388 3086.5086 3086.7235 3087.1736 3091.0895 3091.7932 3100.6925 3102.3283 3111.1257 3111.9431 3113.4307 3113.9719 3191.6622 3.3243 2.9539 4.4269 3.9176 4.6003 4.3178 1.0282 1.0252 1.0443 1.0216 1.0513 1.0572 2.5727 4.3255 3.1005 3.5054 2.7755 2.8275 2.7328 3.2903 2.8298 2.9128 4.2647 6.2056 6.1580 6.0265 12.7159 9.9514 5.3056 6.1813 5.4420 7.2641 8.7496 5.6588 2.7318 2.7207 2.8715 2.8400 1.1800 1.1771 5.7417 4.3001 1.3827 1.4221 1.4303 1.7071 1.4568 1.5320 1.6447 1.5459 1.5521 1.6002 1.6952 4.7560 5.6694 7.6614 4.4841 1.8096 1.2046 1.2043 1.3969 1.2247 3.7363 1.2578 1.2277 8.6112 1.0517 1.0518 1.8699 1.0636 1.0480 1.0488 1.1870 1.1160 1.5213 1.0511 1.0523 1.0796 1.0677 4.6751 1.0352 1.0351 1.0351 1.0351 1.0349 1.0349 1.0971 1.0970 1.0972 1.0971 1.0974 1.0973 1.0985 1.0986 1.0993 1.0989 1.0989 1.0985 1.0934 0.0018 0.0018 0.0077 0.0091 0.0143 0.0241 0.0059 0.0074 0.0112 0.0111 0.0116 0.0127 0.0333 0.0662 0.0516 0.0622 0.0621 0.0650 0.0638 0.0871 0.0822 0.0895 0.1752 0.2903 0.3961 0.4957 1.5947 1.6522 1.0801 1.2811 1.1567 1.7494 2.4229 1.5862 0.8150 0.8119 0.8611 0.8565 0.3993 0.3993 1.9973 1.6152 0.5477 0.5652 0.5699 0.6894 0.6379 0.7566 0.8201 0.7747 0.7802 0.8081 0.8754 2.4891 3.5024 4.9033 3.5482 1.7782 1.1980 1.2025 1.3969 1.2292 3.7938 1.2827 1.2548 10.0112 1.2708 1.2720 2.2933 1.3080 1.2889 1.2913 1.4639 1.3773 1.8796 1.3079 1.3105 1.3668 1.3554 6.0761 5.4442 5.4451 5.4465 5.4471 5.4515 5.4542 6.1567 6.1573 6.1592 6.1606 6.1776 6.1802 6.2227 6.2298 6.2690 6.2698 6.2759 6.2760 6.5624 1.0759 0.0792 2.5315 0.7304 0.1655 2.1917 0.0013 0.0042 0.0085 0.0136 0.0721 0.0589 0.7854 1.8523 3.3486 1.9382 0.5725 0.7790 1.4750 1.7867 3.7793 6.1133 2.0918 19.7632 60.8509 13.0161 17.3549 17.0970 2.7680 3.7176 5.2112 25.3935 114.9228 2.4685 0.0135 16.3037 11.3288 7.6215 0.2921 0.0905 1.6674 16.0757 46.3269 3.3243 34.6283 14.7438 26.9053 536.1022 126.7627 0.0082 221.1779 122.6669 125.7905 87.6939 110.9676 12.7393 205.6718 88.3395 62.5311 57.6823 126.9510 59.8012 316.7406 133.9361 7.2988 93.4969 0.0315 0.1549 156.3771 16.4898 3.4735 6.5624 94.9507 29.7620 211.3211 1.2756 3.1461 9.4283 90.2922 420.1384 10.0836 11.5390 8.5368 4.8578 17.5338 12.1607 3.9191 5.4176 13.8327 10.7470 28.8141 23.2431 12.6674 12.0551 2.5107 8.9051 2.0095 7.7170 1.7834 14 14 8 8 7 7 7 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 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.20 -0.13 -0.03 -0.02 0.13 0.03 -0.02 0.00 0.00 -0.01 0.14 -0.07 0.13 -0.14 0.07 0.13 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.07 -0.07 -0.03 0.24 0.00 0.00 0.22 0.07 0.03 0.24 -0.24 -0.03 0.00 -0.12 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