Gaussian 09 GINC-KIMIK2034 CBGUSER 000143896 EM64L-G09RevD.01 19-Jul-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 190.20929999999993 0 1 AuxInfo=1/0/N:13,14,12,5,6,10,11,7,8,9,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiONC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s3;s7s9;s8s9;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14515.inp" -scrdir="/scratch/" chk=000143896.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 000143896 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 28 16 14 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 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 2 0 0 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 (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 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 2 4 5 6 12 9 13 14 7 8 15 16 17 18 19 20 10 21 11 22 10 11 23 24 25 26 27 28 29 30 31 32 33 1.6746 1.901 1.8756 1.8755 1.4198 1.4103 1.4495 1.4495 1.3764 1.3764 1.0941 1.0941 1.094 1.094 1.094 1.0941 1.3948 1.0864 1.3948 1.0858 1.3949 1.3948 1.0863 1.0865 1.0944 1.0956 1.0955 1.0958 1.095 1.0958 1.0959 1.0951 1.0959 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 2 2 2 4 4 5 1 9 9 13 1 1 7 1 1 1 15 15 16 1 1 1 18 18 19 4 4 10 4 4 11 3 3 10 7 7 9 8 8 9 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 6 5 6 6 12 13 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 106.399 111.7235 111.747 108.6205 108.6287 109.5841 119.6537 120.4244 120.4259 119.1465 118.6428 118.6449 122.7123 110.6951 110.9333 110.6632 108.2607 108.1654 108.0183 110.9476 110.7017 110.6684 108.2569 107.9965 108.1637 118.6427 122.5271 118.83 118.6409 123.0546 118.3043 120.003 120.0068 119.9901 120.0047 118.1497 121.8414 120.0093 118.1844 121.8023 108.062 111.2524 111.2562 107.9258 107.9338 110.2672 111.1129 110.7517 111.4958 107.4988 106.6686 109.1434 111.1505 110.7542 111.467 107.4773 106.6996 109.123 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 4 5 6 2 2 5 5 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 1 1 8 8 1 1 7 7 4 4 21 21 4 4 22 22 3 3 11 11 3 3 10 10 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 25 26 27 10 11 10 11 28 29 30 28 29 30 31 32 33 31 32 33 10 21 10 21 11 22 11 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 179.9968 61.6024 -61.5859 179.582 -0.4126 -60.0007 120.0047 59.1324 -120.8622 57.054 177.2615 -62.8567 -60.0069 60.2006 -179.9176 -178.5389 -58.3314 61.5504 -177.3574 -57.1409 62.7753 -60.2777 59.9389 179.855 58.2492 178.4657 -61.6181 179.9953 61.6883 -61.6857 -30.0051 150.0018 149.3478 -30.6454 -160.7774 79.8171 -41.9267 19.8615 -99.544 138.7122 -160.9214 79.6738 -42.0257 18.4396 -100.9651 137.3353 179.9955 0.1699 -0.0102 -179.8358 -179.9961 0.1481 0.0095 -179.8462 0.0049 -179.2598 179.837 0.5723 -0.0036 -179.2847 179.859 0.578 -179.9925 -0.7557 0.0006 179.2374 179.9919 -0.7538 -0.0013 179.2531 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-06 171 198 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7249 LenP2D= 23331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.87D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00723 0.01025 0.01055 0.01090 0.01156 0.01392 0.01695 0.01849 0.01974 0.02153 0.02158 0.02159 0.02257 0.02278 0.02291 0.02369 0.02849 0.03366 0.05401 0.05953 0.05985 0.06096 0.06492 0.07221 0.07264 0.07363 0.07521 0.08196 0.09944 0.10483 0.14084 0.15220 0.15834 0.15968 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.16058 0.16107 0.16354 0.16442 0.16578 0.17435 0.19524 0.20963 0.20981 0.21935 0.22027 0.22945 0.23388 0.24537 0.25001 0.27505 0.30706 0.33950 0.34143 0.34149 0.34159 0.34182 0.34215 0.34242 0.34262 0.34305 0.34341 0.34347 0.34350 0.34354 0.34430 0.34662 0.35163 0.35282 0.35354 0.35424 0.36262 0.38281 0.39939 0.42436 0.42704 0.43362 0.46485 0.46743 0.49069 0.49758 0.52037 RFO step: Lambda=-1.93890797D-07. 1 2 3 0.00138188 0.00000164 0.00000000 0.00000161 0.00000058 0.00000058 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 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 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 3.31176 3.57470 3.61133 3.61174 2.74698 2.64649 2.77170 2.77229 2.68630 2.68646 2.08739 2.09064 2.09048 2.09050 2.08751 2.09033 2.66107 2.07716 2.65938 2.07131 2.70621 2.70616 2.06734 2.06743 2.08544 2.09898 2.09892 2.08180 2.09711 2.09704 2.08192 2.09669 2.09698 1.79420 1.91499 1.91282 1.96287 1.96275 1.91262 2.16646 2.09548 2.09515 2.09256 2.12946 2.11183 2.04190 1.92453 1.93356 1.94926 1.88243 1.89237 1.87962 1.93280 1.92389 1.95051 1.88161 1.88011 1.89280 2.13082 2.09754 2.05483 2.12760 2.07080 2.08479 2.11558 2.11732 2.05028 2.10594 2.07513 2.10212 2.10983 2.07274 2.10061 1.87172 1.95360 1.95389 1.89408 1.89396 1.89484 1.91059 1.95260 1.95315 1.88187 1.88207 1.88082 1.91039 1.95193 1.95380 1.88220 1.88252 1.88031 -3.13001 1.06144 -1.03943 -3.12257 0.02192 -1.06432 2.08018 1.10497 -2.03372 0.98533 3.06793 -1.11997 -1.00014 1.08247 -3.10543 3.08632 -1.11426 0.98103 -3.04395 -0.96325 1.14299 -1.05987 1.02083 3.12707 1.13692 -3.06556 -0.95932 -3.14036 1.06733 -1.06483 0.00683 -3.13532 -3.13739 0.00364 3.13822 1.05330 -1.05945 -0.00074 -2.08566 2.08478 3.13277 1.04800 -1.06406 -0.01145 -2.09622 2.07490 -3.13789 0.00390 0.00091 -3.14049 3.13811 -0.00421 -0.00072 3.14014 0.00011 3.14080 3.14151 -0.00098 -0.00049 3.14072 -3.14134 -0.00013 3.13975 -0.00093 -0.00130 3.14121 -3.13956 0.00242 0.00149 -3.13972 -0.00005 0.00002 -0.00001 -0.00001 -0.00008 -0.00010 0.00007 0.00009 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00012 -0.00009 -0.00009 0.00018 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 0.00003 -0.00025 0.00008 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00005 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00007 -0.00002 0.00003 -0.00007 -0.00001 0.00003 -0.00009 0.00006 0.00007 -0.00003 -0.00004 0.00002 0.00004 0.00000 -0.00026 0.00026 -0.00004 0.00009 -0.00005 -0.00002 -0.00013 0.00010 -0.00002 0.00005 0.00002 -0.00013 -0.00001 0.00010 -0.00003 0.00002 0.00005 0.00003 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00016 -0.00018 0.00002 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-0.00046 -0.00048 -0.00042 -0.00044 -0.00020 -0.00038 -0.00036 0.00014 -0.00004 -0.00002 0.00014 -0.00004 -0.00002 0.00019 -0.00003 0.00023 -0.00015 -0.00037 -0.00011 -0.00007 -0.00029 -0.00003 -0.00063 -0.00060 -0.00066 0.00100 0.00105 0.00143 0.00148 -0.00271 -0.00285 -0.00265 -0.00314 -0.00328 -0.00309 -0.00344 -0.00353 -0.00339 -0.00300 -0.00310 -0.00295 0.00001 -0.00020 0.00003 -0.00018 0.00010 -0.00011 0.00008 -0.00013 -0.00008 -0.00017 0.00012 0.00004 -0.00013 -0.00024 0.00008 -0.00003 0.00008 0.00017 0.00003 0.00012 0.00002 0.00014 0.00007 0.00019 3.31160 3.57479 3.61125 3.61166 2.74680 2.64626 2.77186 2.77254 2.68627 2.68641 2.08736 2.09065 2.09041 2.09052 2.08748 2.09026 2.66105 2.07716 2.65936 2.07129 2.70621 2.70617 2.06736 2.06743 2.08545 2.09897 2.09891 2.08169 2.09701 2.09713 2.08181 2.09658 2.09706 1.79383 1.91507 1.91305 1.96296 1.96268 1.91264 2.16705 2.09516 2.09501 2.09301 2.12957 2.11171 2.04190 1.92447 1.93346 1.94931 1.88236 1.89250 1.87965 1.93261 1.92390 1.95063 1.88153 1.88012 1.89294 2.13081 2.09762 2.05475 2.12760 2.07080 2.08479 2.11548 2.11749 2.05021 2.10598 2.07509 2.10212 2.10987 2.07264 2.10068 1.87178 1.95365 1.95391 1.89400 1.89388 1.89485 1.91061 1.95238 1.95321 1.88209 1.88208 1.88076 1.91034 1.95173 1.95385 1.88240 1.88256 1.88027 -3.12969 1.06182 -1.03928 -3.12297 0.02151 -1.06478 2.07970 1.10455 -2.03416 0.98512 3.06755 -1.12033 -1.00000 1.08242 -3.10545 3.08647 -1.11429 0.98101 -3.04376 -0.96327 1.14322 -1.06002 1.02046 3.12696 1.13685 -3.06585 -0.95935 -3.14098 1.06673 -1.06550 0.00783 -3.13427 -3.13596 0.00512 3.13551 1.05045 -1.06210 -0.00388 -2.08895 2.08169 3.12934 1.04447 -1.06745 -0.01445 -2.09932 2.07195 -3.13788 0.00369 0.00094 -3.14067 3.13821 -0.00433 -0.00064 3.14001 0.00002 3.14063 -3.14155 -0.00095 -0.00062 3.14048 -3.14126 -0.00017 3.13983 -0.00076 -0.00127 3.14133 -3.13954 0.00256 0.00156 -3.13953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000026 0.008235 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.948710e-07 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 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 2 4 5 6 12 9 13 14 7 8 15 16 17 18 19 20 10 21 11 22 10 11 23 24 25 26 27 28 29 30 31 32 33 1.7525 1.8916 1.911 1.9113 1.4536 1.4005 1.4667 1.467 1.4215 1.4216 1.1046 1.1063 1.1062 1.1062 1.1047 1.1062 1.4082 1.0992 1.4073 1.0961 1.4321 1.432 1.094 1.094 1.1036 1.1107 1.1107 1.1016 1.1097 1.1097 1.1017 1.1095 1.1097 -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 = 0.0|-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|-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 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 2 2 2 4 4 5 1 9 9 13 1 1 7 1 1 1 15 15 16 1 1 1 18 18 19 4 4 10 4 4 11 3 3 10 7 7 9 8 8 9 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 6 5 6 6 12 13 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 102.7998 109.7206 109.5966 112.464 112.4571 109.5848 124.1288 120.0621 120.043 119.8947 122.009 120.9987 116.9921 110.2674 110.7845 111.6845 107.8551 108.4247 107.694 110.7413 110.2311 111.7557 107.8085 107.7226 108.4497 122.087 120.1801 117.7329 121.9026 118.6479 119.4494 121.2139 121.3138 117.4724 120.6613 118.8961 120.4426 120.8846 118.7593 120.3561 107.2417 111.9328 111.9497 108.5226 108.5159 108.5664 109.469 111.8755 111.9075 107.8235 107.8348 107.7632 109.4572 111.8375 111.9443 107.8421 107.8604 107.7336 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-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|-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 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 4 5 6 2 2 5 5 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 1 1 8 8 1 1 7 7 4 4 21 21 4 4 22 22 3 3 11 11 3 3 10 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 12 12 12 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 25 26 27 10 11 10 11 28 29 30 28 29 30 31 32 33 31 32 33 10 21 10 21 11 22 11 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 -179.3363 60.8163 -59.5548 -178.9103 1.256 -60.9808 119.1855 63.3101 -116.5236 56.4551 175.7796 -64.1693 -57.3037 62.0208 -177.9281 176.8333 -63.8422 56.2089 -174.4056 -55.1899 65.4888 -60.7262 58.4895 179.1682 65.1407 -175.6435 -54.9649 -179.9291 61.1538 -61.0104 0.3915 -179.6407 -179.7594 0.2084 179.8067 60.3496 -60.7017 -0.0426 -119.4997 119.449 179.4947 60.0461 -60.9662 -0.656 -120.1046 118.8832 -179.788 0.2232 0.052 -179.9368 179.8006 -0.2414 -0.0411 179.9169 0.0062 179.9546 -180.0048 -0.0564 -0.028 179.95 -179.9857 -0.0077 179.8946 -0.053 -0.0744 179.978 -179.8838 0.1386 0.0851 -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|-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|-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|-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|-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 0 190.20929999999993 AuxInfo=1/0/N:13,14,12,5,6,10,11,7,8,9,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiONC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s3;s7s9;s8s9;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.674574 0.000000 6.063422 6.730731 0.000000 1.901028 2.866290 4.162394 0.000000 1.875610 2.940602 6.895242 3.067376 0.000000 1.875463 2.940885 6.895537 3.067415 3.064870 0.000000 2.831407 4.138040 3.705047 1.376396 3.529162 3.521316 0.000000 2.831424 3.059692 3.705040 1.376381 4.092609 4.099401 2.415882 0.000000 4.653153 5.371767 1.410269 2.752125 5.544619 5.544791 2.415999 2.415971 0.000000 4.135954 5.247046 2.429368 2.383385 4.818155 4.812532 1.394823 2.789606 1.394866 0.000000 4.135943 4.446342 2.429338 2.383343 5.244878 5.250282 2.789557 1.394815 1.394778 2.415783 0.000000 2.678184 1.419802 8.150478 4.223559 3.456300 3.456589 5.418139 4.474575 6.788629 6.604512 5.855368 0.000000 6.911469 7.775821 1.449511 5.053483 7.708858 7.453261 4.284348 4.856513 2.481997 2.912436 3.702978 9.182696 0.000000 6.911368 7.318396 1.449475 5.053403 7.705506 7.958316 4.854691 4.286324 2.481985 3.700656 2.915400 8.718830 2.499730 0.000000 2.483046 3.168936 6.768202 3.268375 1.094140 4.017851 3.803463 4.041220 5.479673 4.921134 5.107101 3.743897 7.705571 7.407936 0.000000 2.486203 3.869192 6.773854 3.273669 1.094068 3.263784 3.285448 4.481710 5.485340 4.534255 5.463561 4.464090 7.418029 7.706732 1.773219 0.000000 2.482526 3.212123 7.965416 4.026248 1.094014 3.286413 4.544835 5.003811 6.600195 5.870700 6.232765 3.256799 8.771482 8.768035 1.772109 1.770401 0.000000 2.486232 3.869510 6.775413 3.274594 3.263284 1.094025 3.277967 4.488914 5.486722 4.529382 5.469915 4.464017 7.151573 7.962351 4.264497 3.084541 3.577004 0.000000 2.482906 3.169996 6.767849 3.267912 4.017794 1.094006 3.790964 4.051864 5.479166 4.911401 5.115439 3.745295 7.293494 7.820973 4.876521 4.264467 4.292132 1.773034 0.000000 2.482505 3.211955 7.965748 4.026362 3.287054 1.094074 4.538952 5.009328 6.600416 5.866262 6.237296 3.256564 8.542792 8.995942 4.292471 3.578762 3.134124 1.770171 1.772030 0.000000 2.968750 4.525769 4.569145 2.164015 3.305154 3.292592 1.086447 3.408179 3.392515 2.141819 3.875839 5.646865 4.921113 5.790525 3.777080 2.769093 4.236052 2.754782 3.758559 4.226623 0.000000 2.978084 2.579827 4.563102 2.168779 4.323380 4.333157 3.410942 1.085781 3.388143 3.875041 2.135558 3.907737 5.788155 4.916296 4.205798 4.936839 5.088193 4.946271 4.221820 5.096337 4.323678 0.000000 4.965357 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0.16687 -0.22140 0.22271 0.35499 0.55900 0.07221 0.47967 -0.09492 0.11427 -0.24133 -0.92522 1.12664 -0.41696 0.05095 -0.06477 0.00015 0.47151 0.09854 -0.09764 0.00637 -0.03196 -0.72864 -0.32952 1.34019 1.05282 0.15248 -0.06523 0.18992 0.37084 -1.18372 -0.41119 -0.22491 -0.35440 -0.02259 -0.29238 0.15834 0.30657 -0.37815 -0.47875 0.37967 0.27671 0.14417 0.00543 -0.03519 0.02157 -0.00393 -0.01755 0.00607 -0.11391 -0.12803 0.01552 -0.07107 0.00178 -0.00826 -0.00036 0.01792 0.00778 0.04531 0.00415 -0.00102 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 16 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|16 H 1S|2S|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 0.74953 1.22057 0.89629 1.08446 0.81941 0.19501 1.97613 1.97152 1.97735 0.00934 0.01250 0.00918 0.46125 0.38336 0.46386 0.12161 0.07655 0.15698 1.13215 0.85974 0.91491 0.93955 1.01509 1.17706 1.29913 0.27160 0.44040 0.53518 1.15900 0.83131 0.80016 0.69210 0.93390 0.98038 1.20679 0.06780 0.10545 0.40270 1.17425 0.81404 0.72606 0.59181 0.96024 0.91517 0.78801 0.09335 -0.11378 0.23221 1.17411 0.81440 0.70397 0.82163 0.91414 0.91992 0.94970 0.22504 0.25567 0.27715 1.17411 0.81440 0.70394 0.82199 0.91417 0.92863 0.94103 0.22555 0.26627 0.26671 1.17434 0.81397 0.75129 0.52119 0.92883 0.94244 0.76706 0.01591 0.17584 0.23984 1.17435 0.81396 0.75232 0.54096 0.93220 0.95193 0.74981 0.01754 0.17532 0.22901 1.17438 0.81403 0.76671 0.29793 0.83350 0.95669 0.80132 -0.09762 -0.17854 0.18143 1.17429 0.81400 0.74657 0.52552 0.93262 0.92498 0.79705 0.08493 0.12433 0.26372 1.17429 0.81400 0.74731 0.52263 0.93253 0.92746 0.79344 0.04874 0.14390 0.26622 1.17429 0.81440 0.74600 0.65517 0.72488 0.97057 0.96376 0.05758 0.22761 0.17773 1.17423 0.81440 0.73475 0.69329 0.90077 0.86924 0.93467 0.19302 0.14267 0.20957 1.17423 0.81440 0.73477 0.69324 0.92115 0.84802 0.93551 0.20790 0.12473 0.21137 0.50563 0.23802 0.50656 0.24809 0.50815 0.26178 0.50660 0.24815 0.50566 0.23777 0.50815 0.26169 0.52421 0.24610 0.51896 0.20777 0.52133 0.24248 0.52114 0.24235 0.51874 0.24606 0.51999 0.27188 0.52003 0.27181 0.51625 0.25865 0.51937 0.26086 0.51554 0.24359 0.51623 0.25970 0.51920 0.25920 0.51545 0.24341 -0.8571 0.8049 -0.1316 1.1831 -70.1420 -89.2055 -96.5913 1.1475 -0.1898 0.1091 15.1709 -3.8925 -11.2784 1.1475 -0.1898 0.1091 -70.0835 -12.9814 3.3886 -30.0952 -16.4492 2.8513 -21.8080 -7.8065 -0.8735 -3.2477 -4333.1171 -787.2215 -406.0840 -95.9722 10.9036 -48.8095 -18.6001 10.0014 4.0883 -936.0137 -909.1666 -215.6091 8.9975 2.0078 -23.5510 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 0 190.20929999999993 AuxInfo=1/0/N:13,14,12,5,6,10,11,7,8,9,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiONC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s3;s7s9;s8s9;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752506 0.000000 6.185791 6.783774 0.000000 1.891649 2.849300 4.294196 0.000000 1.911036 2.997254 7.145559 3.161171 0.000000 1.911253 2.995157 7.138250 3.161224 3.123072 0.000000 2.906846 4.206455 3.751608 1.421531 3.728201 3.748643 0.000000 2.892972 3.051887 3.753343 1.421613 4.236986 4.216127 2.424076 0.000000 4.785340 5.441213 1.400462 2.893735 5.797326 5.792044 2.467907 2.469837 0.000000 4.229297 5.313359 2.467955 2.475970 5.040194 5.052594 1.408179 2.815753 1.432067 0.000000 4.217553 4.444047 2.469139 2.473050 5.429231 5.410239 2.811437 1.407281 1.432037 2.448198 0.000000 2.836005 1.453638 8.228286 4.267637 3.591099 3.576667 5.577097 4.483509 6.892892 6.742170 5.858694 0.000000 7.038907 7.886506 1.466722 5.186788 7.825905 7.832072 4.285866 4.953556 2.484051 2.877704 3.808622 9.340053 0.000000 7.032900 7.308879 1.467032 5.186432 8.095157 8.074757 4.951639 4.286815 2.484083 3.808025 2.879575 8.701455 2.539356 0.000000 2.516874 3.198346 7.010420 3.357343 1.104600 4.080749 3.974132 4.184069 5.721395 5.124718 5.288933 3.826020 7.745814 7.864897 0.000000 2.525170 3.946607 7.082899 3.404174 1.106321 3.367328 3.532474 4.658919 5.790345 4.810219 5.695415 4.628480 7.564257 8.180812 1.787028 0.000000 2.537337 3.282559 8.217000 4.118436 1.106236 3.317287 4.757059 5.142249 6.853729 6.103064 6.409105 3.413503 8.913632 9.137343 1.793408 1.786517 0.000000 2.524725 3.943689 7.057966 3.392953 3.377980 1.106247 3.542176 4.626157 5.768451 4.808673 5.661082 4.620720 7.553927 8.142112 4.389707 3.250377 3.667296 0.000000 2.516619 3.185392 7.012863 3.366267 4.079843 1.104665 4.019102 4.156581 5.726369 5.159908 5.267102 3.788516 7.772344 7.843631 4.940248 4.385137 4.318184 1.786491 0.000000 2.538442 3.291862 8.211370 4.119268 3.308451 1.106157 4.768728 5.130598 6.850002 6.109998 6.397625 3.412110 8.916879 9.122803 4.317038 3.637604 3.122457 1.786719 1.793678 0.000000 3.047757 4.632195 4.618050 2.190889 3.508898 3.551286 1.099188 3.431587 3.447242 2.152155 3.910268 5.874242 4.891674 5.915581 3.940536 3.021066 4.470541 3.062721 4.016102 4.494819 0.000000 2.994880 2.500321 4.633946 2.171750 4.399972 4.367140 3.418568 1.096090 3.457827 3.911840 2.167629 3.813006 5.927803 4.914353 4.289643 5.045571 5.152738 5.004689 4.236852 5.133943 4.342499 0.000000 5.066868 6.301032 2.724053 3.452760 5.684999 5.706341 2.160701 3.909402 2.198913 1.093992 3.450673 7.705193 2.530448 4.184884 5.807074 5.262902 6.738328 5.272365 5.857862 6.750505 2.448375 5.005479 0.000000 5.050353 4.955753 2.724506 3.449685 6.293184 6.266149 3.905137 2.158443 2.197996 3.450163 1.094038 6.284529 4.184949 2.531746 6.064791 6.657334 7.228953 6.615043 6.027412 7.212265 5.004120 2.472559 4.374040 0.000000 3.730011 2.069275 8.516196 4.877021 4.548214 4.539320 6.261880 4.783047 7.251086 7.303903 6.068781 1.103568 9.732435 8.809918 4.609796 5.613161 4.419108 5.607332 4.579566 4.425645 6.695824 3.914077 8.323872 6.308085 0.000000 3.139493 2.133767 8.740763 4.704641 4.027666 3.231019 5.929526 5.054183 7.392794 7.146448 6.429624 1.110734 9.799807 9.270691 4.510638 4.952276 3.712010 4.309101 3.326728 2.842263 6.117904 4.463241 8.062922 6.902401 1.797329 0.000000 3.138700 2.133950 8.759070 4.712725 3.247607 4.003640 5.930365 5.075885 7.408705 7.152468 6.452696 1.110702 9.811300 9.297211 3.378100 4.317970 2.835728 4.940932 4.466692 3.688216 6.109331 4.493237 8.064925 6.931641 1.797228 1.803611 0.000000 8.076328 8.831469 2.107598 6.204300 8.881267 8.884046 5.370273 5.833498 3.390312 3.963368 4.576637 10.282920 1.101641 2.575652 8.753698 8.640336 9.972895 8.625856 8.774615 9.973912 5.993313 6.740059 3.618764 4.737016 10.610693 10.763845 10.777801 0.000000 7.010111 7.977260 2.143763 5.229499 7.529161 7.904933 4.205533 5.176791 2.821362 2.870018 4.175343 9.419037 1.109743 3.284411 7.385374 7.171874 8.627800 7.565143 7.999120 8.954028 4.671988 6.188623 2.330561 4.674430 9.875642 9.927817 9.771330 1.787049 0.000000 7.011387 7.988070 2.144130 5.232373 7.887869 7.538151 4.206274 5.181721 2.824202 2.869916 4.180789 9.427662 1.109707 3.284418 7.961412 7.554645 8.943222 7.156708 7.424259 8.632667 4.671247 6.194655 2.325855 4.681430 9.889923 9.768897 9.940453 1.787149 1.792873 0.000000 8.071916 8.403447 2.107768 6.204048 9.083992 9.062603 5.831739 5.371333 3.390332 4.575620 3.965204 9.800760 2.575612 1.101705 8.846011 9.102460 10.143557 9.062162 8.824207 10.127247 6.724644 6.016033 4.736438 3.620227 9.910103 10.361283 10.388789 2.134514 3.353869 3.347161 0.000000 6.993512 7.117260 2.143397 5.223417 8.271727 7.901203 5.171347 4.199599 2.818609 4.173424 2.866113 8.463446 3.287466 1.109521 8.122955 8.445293 9.262502 8.049847 7.527714 8.938163 6.176797 4.689187 4.674989 2.325179 8.501563 8.961160 9.168382 3.356481 4.169639 3.767181 1.787133 0.000000 7.009480 7.125025 2.144829 5.236780 7.946629 8.267278 5.182558 4.212703 2.826501 4.181744 2.877055 8.474088 3.281325 1.109675 7.575916 8.118848 8.975065 8.428450 8.110567 9.264948 6.187580 4.702231 4.680949 2.333494 8.505968 9.153727 9.004783 3.344782 3.759144 4.166935 1.787466 1.792330 0.000000 1.3867299 0.2622120 0.2383942 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7215 LenP2D= 23093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.29D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -848.724975055216 -848.853407822207 -0.128432766991 -849.098541741259 -0.245133919052 -849.107126356523 -0.008584615263 -849.119863744969 -0.012737388446 -849.120492090098 -0.000628345128 -849.120527925910 -0.000035835813 -849.120532390941 -0.000004465030 -849.120713202402 -0.000180811462 -849.120713347693 -0.000000145290 -849.120713536489 -0.000000188796 -849.120713681163 -0.000000144674 -849.120713685478 -0.000000004314 -849.120713685654 -0.000000000177 -849.120713685713 -0.000000000059 -849.120713685714 -0.000000000001 -849.120713686 16 8.462721985856e+02 -3.996150347459e+03 1.298917620125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37200265e-01 3.16663401e-01 -5.17696113e-02 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 14 8 7 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 -0.037077328 0.031170498 -0.004344816 -0.005855369 -0.025203329 0.003549396 0.004066941 0.000915033 0.000303779 0.066950695 -0.000732182 0.000063524 0.006331658 -0.001906807 -0.002649861 0.006528353 -0.001105312 0.003076443 -0.020203362 0.013797677 -0.000502713 -0.020257103 -0.020664918 0.001360757 -0.036887564 -0.003418060 0.000579186 0.004285009 0.024282569 0.000004709 0.007217510 -0.021038921 -0.000631899 0.011225498 -0.013231469 0.001928738 -0.001391960 0.002170824 -0.003174111 -0.000909445 -0.002891159 0.003190452 -0.002219231 -0.003428710 -0.005312992 -0.002806171 0.006057746 -0.000852133 0.008400257 0.002644856 -0.003044860 -0.002920129 0.006163462 -0.000893732 -0.002246186 -0.001871754 0.006110510 0.008305769 0.003454024 0.002171467 0.004316649 0.005896978 -0.001081942 0.007811787 -0.002057818 0.000647692 -0.006663075 0.002798131 -0.000504271 -0.005982364 -0.003728071 0.000604139 0.001832125 -0.006121587 0.000869196 0.007098533 0.004941990 0.005542352 0.006980763 0.003344585 -0.006756243 -0.004293880 -0.003927111 0.000338449 -0.003915550 0.011950629 -0.004202325 0.004239049 0.004081069 0.004268949 -0.004836956 0.003270538 -0.000176408 -0.001785490 -0.012160895 0.003973834 0.004660566 -0.003452503 -0.004455269 0.066950695 0.011571031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -849.143232539984 -849.143270290882 -0.000037750898 -849.143272690421 -0.000002399539 -849.143272472454 0.000000217967 -849.143273245095 -0.000000772641 -849.143273318308 -0.000000073213 -849.143273347271 -0.000000028963 -849.143273348871 -0.000000001600 -849.143273348931 -0.000000000060 -849.143273348938 -0.000000000006 -849.143273348928 0.000000000009 -849.143273349 11 8.451942690197e+02 -3.956424535944e+03 1.279708691314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -65.454270 -18.729356 -14.015548 -9.934877 -9.927809 -9.926612 -9.925910 -9.892871 -9.886378 -9.884998 -9.883801 -9.871387 -9.864711 -9.864616 -5.073072 -3.485993 -3.482353 -3.482203 -0.882119 -0.860185 -0.748762 -0.669084 -0.665820 -0.646968 -0.629595 -0.604827 -0.599021 -0.586082 -0.528660 -0.507171 -0.469017 -0.445079 -0.427469 -0.409356 -0.398833 -0.388582 -0.378020 -0.372429 -0.364522 -0.361212 -0.360671 -0.356984 -0.349288 -0.342518 -0.340675 -0.338044 -0.337289 -0.334059 -0.311325 -0.279668 -0.274148 -0.255808 -0.236752 -0.224979 -0.208791 -0.199770 -0.154925 -0.020208 -0.012337 0.041972 0.060580 0.074731 0.080885 0.091943 0.094422 0.099246 0.109401 0.121121 0.121365 0.133472 0.137699 0.144417 0.145627 0.151842 0.157066 0.159138 0.162040 0.168511 0.181971 0.183548 0.187411 0.201844 0.206127 0.211664 0.214328 0.219818 0.223811 0.231779 0.239103 0.248611 0.258433 0.258997 0.272699 0.278153 0.279158 0.307162 0.313105 0.317830 0.325568 0.330811 0.331634 0.332453 0.355103 0.356443 0.364618 0.381087 0.383014 0.390016 0.393862 0.405838 0.409131 0.422959 0.427310 0.438638 0.443213 0.455276 0.462480 0.475243 0.487021 0.503119 0.532738 0.535400 0.549368 0.577610 0.590601 0.637840 0.654811 0.677170 0.683948 0.715712 0.759852 0.781623 0.804281 0.829263 0.846726 0.858678 0.865845 0.908870 0.909771 0.913521 0.941243 0.974113 0.989235 1.002868 1.006739 1.011110 1.032346 1.053979 1.057216 1.086789 1.091213 1.091359 1.101124 1.113526 1.116747 1.129580 1.135514 1.155626 1.159647 1.161652 1.200308 1.236721 1.313432 1.336820 1.376166 1.483089 1.566069 1.652188 4.975675 5.092288 5.115490 5.616971 22.350985 22.514847 22.529371 22.573284 22.590872 22.599600 22.606695 22.621106 22.671371 22.752091 22.807405 31.558916 41.531093 142.971038 92.155799 29.119432 22.047508 15.957271 15.960342 15.957978 15.957996 15.955284 15.954645 15.955056 15.954527 15.955060 15.955834 15.955838 13.059743 12.092076 12.095925 12.099640 2.583830 1.826581 1.514156 1.461089 1.592416 1.575910 1.356445 1.316829 1.597851 1.594474 1.441976 1.525150 1.117014 1.639001 1.355894 0.999138 1.333932 1.197313 1.074881 1.376896 1.274242 1.179871 0.994529 1.204559 1.109422 0.961315 1.283426 0.985839 1.394266 1.206293 0.987505 1.386064 1.297430 1.599474 1.285721 2.072563 1.167553 2.032200 1.504127 1.360244 1.497782 1.727111 1.200012 1.426704 1.277877 1.231917 1.366525 1.178179 1.240930 1.340830 1.159289 1.649698 1.255490 0.703681 1.275142 1.293045 1.121583 1.092314 0.943573 1.142564 1.275034 1.131264 1.398989 1.068045 1.395471 1.455017 1.152510 1.576564 1.123423 1.434815 1.282986 1.564633 1.252790 1.212530 1.453608 1.453213 1.766814 1.900360 1.464558 1.370660 1.365205 2.200056 2.192945 1.083419 1.498255 1.926824 1.387083 1.243201 1.579425 2.202517 1.834929 1.749683 2.041461 2.146889 1.879075 1.826496 1.620171 1.993317 2.122119 1.557257 2.124536 2.284040 2.090762 1.673881 2.177306 2.551476 2.322330 3.093965 2.615901 2.254679 1.891222 2.289208 2.474600 2.524781 2.585195 2.685085 3.068530 2.912336 2.889440 2.891706 2.997135 3.071642 2.846624 2.816558 2.822519 2.831143 2.630191 2.838514 2.644152 3.020774 2.515574 2.833320 2.674913 2.562672 2.549638 2.722119 2.830604 2.693494 2.556689 2.665469 2.717952 2.618228 2.636407 2.883427 2.623746 2.868463 2.778373 3.171295 3.932833 5.012865 9.658018 9.707640 9.774443 22.160443 57.408859 57.389360 57.391355 57.394065 57.406512 57.409285 57.392489 57.398039 57.392829 57.398371 57.381604 80.069850 105.849000 369.873065 8.451942690197D+02 PT2113.900S 2017-07-19T06:59:41.000+02:00 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 Si O N 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 1.415099 -0.584807 -0.179574 -0.181351 -1.055725 -1.056788 -0.330690 -0.337391 0.450178 -0.388000 -0.370519 -0.511992 -0.666599 -0.665313 0.256354 0.245353 0.230069 0.245250 0.256566 0.230159 0.229690 0.273270 0.236195 0.236511 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0.27560 0.31305 -0.01868 0.06291 0.05707 0.00934 0.02496 0.02252 -0.28852 -0.05304 0.07759 0.00436 0.17396 -0.17216 0.02565 -0.02083 -0.07788 -0.39489 0.02758 -0.08994 -0.39851 0.02877 0.17508 0.47579 0.10829 0.37094 0.19265 -0.91947 -0.26402 0.04775 -0.05787 0.91406 -0.94130 -0.28787 0.43025 0.10329 -0.10595 -0.00015 -0.11766 -0.77414 0.00256 1.13711 -0.04687 0.07657 -0.02566 -1.62827 0.09015 0.21890 -0.59908 -0.25152 0.15655 0.02262 0.12147 -0.18938 0.28913 -0.15534 0.12245 0.41015 -0.02344 -0.28124 -0.13333 0.01132 -0.01837 -0.01742 -0.01680 -0.01513 0.00694 -0.12023 -0.14327 -0.02926 0.00134 0.00159 -0.00317 -0.00114 0.02455 0.01174 0.04268 0.00376 -0.00313 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 16 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|16 H 1S|2S|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 0.74954 1.22056 0.89645 1.08467 0.82329 0.22208 1.97575 1.96931 1.97660 0.00954 0.01334 0.00956 0.45791 0.36498 0.45765 0.10634 0.08547 0.17072 1.13225 0.85969 0.91891 0.94461 1.01360 1.13667 1.29761 0.30933 0.44175 0.54266 1.15906 0.83125 0.80613 0.69754 0.93953 0.92695 1.23330 0.07974 0.03964 0.44163 1.17433 0.81410 0.72462 0.64580 0.93799 0.89479 0.78872 0.07868 -0.06294 0.25425 1.17417 0.81443 0.70278 0.83143 0.90711 0.91254 0.93260 0.23297 0.25399 0.27662 1.17417 0.81443 0.70278 0.83148 0.90711 0.91391 0.93113 0.23239 0.25728 0.27407 1.17442 0.81399 0.75126 0.55251 0.91582 0.93110 0.75103 0.00386 0.17141 0.24895 1.17443 0.81398 0.75345 0.56587 0.92410 0.94042 0.73165 0.00212 0.16445 0.23245 1.17443 0.81408 0.76606 0.33739 0.82976 0.94651 0.78625 -0.08898 -0.15698 0.19568 1.17432 0.81408 0.74461 0.53300 0.92143 0.90395 0.80829 0.06800 0.10008 0.28972 1.17432 0.81407 0.74452 0.53543 0.91682 0.91152 0.80520 0.02722 0.12565 0.29202 1.17437 0.81444 0.74502 0.66255 0.72917 0.94213 0.95080 0.07229 0.21026 0.18700 1.17426 0.81439 0.73339 0.70327 0.88370 0.85108 0.94966 0.18441 0.13515 0.21739 1.17426 0.81439 0.73340 0.70341 0.91888 0.81527 0.95020 0.20892 0.10919 0.21845 0.50184 0.24546 0.50241 0.26028 0.50306 0.26714 0.50240 0.25938 0.50185 0.24575 0.50312 0.26730 0.51911 0.26853 0.51347 0.21687 0.51853 0.24896 0.51831 0.24891 0.51476 0.25638 0.51396 0.28305 0.51400 0.28367 0.51362 0.27186 0.51103 0.25687 0.51108 0.25712 0.51364 0.27284 0.51096 0.25544 0.51095 0.25589 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 Si O N 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 1.406211 -0.597085 -0.154766 -0.250337 -1.038642 -1.038746 -0.314356 -0.302908 0.395817 -0.357492 -0.346765 -0.488033 -0.646697 -0.646378 0.252702 0.237314 0.229798 0.238217 0.252399 0.229580 0.212353 0.269652 0.232516 0.232776 0.228867 0.202984 0.202322 0.214522 0.232102 0.231797 0.213517 0.233593 0.233166 0.00000 -7.27625115e-01 3.02769628e-01 5.84086397e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8494 0.7696 0.0148 2.0032 -66.9930 -87.9277 -98.0978 1.6356 -0.1110 -0.5946 17.3465 -3.5882 -13.7583 1.6356 -0.1110 -0.5946 -94.6741 -21.4111 4.9034 -31.7585 -19.7717 2.0340 -18.2169 -10.0499 1.3835 0.6720 -4423.3002 -862.8457 -391.0732 -115.9252 12.3437 -74.1473 10.3875 15.6855 15.3188 -955.4993 -954.7349 -229.7818 0.1959 4.3159 -31.7074 0 -849.1432733 3.267E-9 2.717E-5 12.8966959,-2.6677203,-10.2289756,1.2160355,-0.0825609,-0.4420916 C01 [X(C11H19N1O1Si1)] -0.7276251 0.3027696 0.0058409 @ 0.000031207 -0.000040286 0.000007451 0.000081487 0.000066996 -0.000032017 0.000017268 0.000021084 -0.000021901 -0.000064945 0.000020239 0.000009007 0.000015781 -0.000008111 0.000001391 0.000014837 -0.000014606 -0.000004511 0.000026987 -0.000012467 -0.000005231 0.000039441 -0.000016280 0.000007196 -0.000064830 -0.000014982 0.000014789 -0.000009210 -0.000004012 0.000000444 -0.000019462 0.000020338 -0.000001534 -0.000108685 -0.000004673 0.000010419 -0.000028287 0.000090446 -0.000040837 -0.000012079 -0.000107635 0.000048399 -0.000006396 0.000002687 0.000005515 0.000000534 -0.000002011 -0.000004768 -0.000010526 -0.000005383 0.000007772 0.000001463 0.000000497 -0.000001772 -0.000007474 0.000006506 -0.000005348 -0.000010492 -0.000004629 -0.000003237 -0.000008281 -0.000001122 0.000005479 -0.000009168 0.000004699 -0.000002837 0.000002418 0.000003844 -0.000002403 -0.000004475 -0.000007059 0.000000588 0.000010263 -0.000010573 0.000001496 0.000005626 -0.000008726 -0.000001829 0.000001576 -0.000013543 -0.000003670 0.000041087 0.000014714 0.000010067 0.000018441 0.000013525 0.000017733 0.000003299 0.000011371 0.000012129 0.000037115 0.000005613 -0.000001555 0.000014093 -0.000006586 -0.000016795 0.000001386 0.000000121 -0.000009629 190.20929999999993 AuxInfo=1/0/N:13,14,12,5,6,10,11,7,8,9,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiONC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s3;s7s9;s8s9;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000143896 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H19NOSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.20929999999993 0 1 AuxInfo=1/0/N:13,14,12,5,6,10,11,7,8,9,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiONC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s3;s7s9;s8s9;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15185.inp" -scrdir="/scratch/" chk=000143896-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 000143896 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 28 16 14 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 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 2 0 0 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 (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| 0.000126 0.000032 0.091890 0.030104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.172759e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.3783067400 186 424 186 57 57 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 33 33 33 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 0 190.20929999999993 AuxInfo=1/0/N:13,14,12,5,6,10,11,7,8,9,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiONC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s3;s7s9;s8s9;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752506 0.000000 6.185792 6.783774 0.000000 1.891649 2.849301 4.294195 0.000000 1.911035 2.997254 7.145558 3.161171 0.000000 1.911253 2.995157 7.138250 3.161225 3.123072 0.000000 2.906846 4.206455 3.751609 1.421531 3.728200 3.748643 0.000000 2.892972 3.051887 3.753343 1.421613 4.236986 4.216127 2.424076 0.000000 4.785340 5.441213 1.400462 2.893735 5.797325 5.792043 2.467907 2.469837 0.000000 4.229298 5.313360 2.467955 2.475970 5.040193 5.052595 1.408179 2.815753 1.432067 0.000000 4.217554 4.444048 2.469139 2.473050 5.429231 5.410239 2.811437 1.407281 1.432036 2.448198 0.000000 2.836005 1.453637 8.228286 4.267638 3.591099 3.576667 5.577097 4.483509 6.892892 6.742170 5.858695 0.000000 7.038907 7.886506 1.466722 5.186787 7.825905 7.832072 4.285866 4.953556 2.484051 2.877704 3.808621 9.340053 0.000000 7.032900 7.308879 1.467032 5.186431 8.095156 8.074756 4.951639 4.286815 2.484084 3.808025 2.879574 8.701454 2.539357 0.000000 2.516873 3.198346 7.010419 3.357342 1.104599 4.080749 3.974131 4.184068 5.721395 5.124717 5.288933 3.826020 7.745814 7.864897 0.000000 2.525169 3.946607 7.082899 3.404174 1.106321 3.367327 3.532474 4.658919 5.790344 4.810219 5.695415 4.628481 7.564257 8.180812 1.787028 0.000000 2.537337 3.282559 8.217000 4.118436 1.106237 3.317287 4.757059 5.142249 6.853729 6.103064 6.409106 3.413503 8.913632 9.137343 1.793408 1.786518 0.000000 2.524725 3.943689 7.057966 3.392953 3.377980 1.106247 3.542175 4.626156 5.768451 4.808673 5.661082 4.620720 7.553926 8.142111 4.389707 3.250376 3.667296 0.000000 2.516620 3.185392 7.012863 3.366267 4.079843 1.104664 4.019101 4.156580 5.726369 5.159908 5.267102 3.788516 7.772343 7.843630 4.940248 4.385136 4.318184 1.786491 0.000000 2.538442 3.291862 8.211370 4.119268 3.308451 1.106157 4.768728 5.130598 6.850002 6.109998 6.397625 3.412111 8.916879 9.122802 4.317037 3.637604 3.122457 1.786719 1.793678 0.000000 3.047757 4.632195 4.618051 2.190889 3.508898 3.551286 1.099188 3.431587 3.447242 2.152155 3.910268 5.874242 4.891674 5.915582 3.940536 3.021065 4.470541 3.062720 4.016102 4.494818 0.000000 2.994880 2.500321 4.633946 2.171750 4.399972 4.367140 3.418568 1.096090 3.457827 3.911840 2.167629 3.813006 5.927802 4.914352 4.289643 5.045571 5.152738 5.004689 4.236852 5.133943 4.342499 0.000000 5.066868 6.301032 2.724053 3.452760 5.684998 5.706341 2.160701 3.909401 2.198913 1.093991 3.450672 7.705193 2.530448 4.184884 5.807073 5.262901 6.738328 5.272365 5.857861 6.750504 2.448375 5.005478 0.000000 5.050353 4.955752 2.724506 3.449685 6.293183 6.266149 3.905137 2.158443 2.197995 3.450163 1.094038 6.284528 4.184949 2.531746 6.064790 6.657333 7.228952 6.615042 6.027412 7.212265 5.004120 2.472559 4.374040 0.000000 3.730011 2.069273 8.516196 4.877020 4.548214 4.539319 6.261879 4.783046 7.251085 7.303903 6.068780 1.103568 9.732434 8.809917 4.609796 5.613161 4.419108 5.607331 4.579565 4.425645 6.695823 3.914076 8.323871 6.308084 0.000000 3.139493 2.133766 8.740762 4.704641 4.027666 3.231019 5.929526 5.054182 7.392793 7.146447 6.429624 1.110733 9.799807 9.270690 4.510638 4.952276 3.712010 4.309102 3.326728 2.842264 6.117904 4.463240 8.062921 6.902399 1.797328 0.000000 3.138700 2.133949 8.759070 4.712726 3.247607 4.003639 5.930365 5.075885 7.408705 7.152468 6.452696 1.110702 9.811299 9.297211 3.378100 4.317971 2.835728 4.940932 4.466692 3.688216 6.109331 4.493237 8.064925 6.931641 1.797228 1.803610 0.000000 8.076328 8.831469 2.107598 6.204300 8.881267 8.884046 5.370274 5.833498 3.390312 3.963368 4.576636 10.282919 1.101641 2.575653 8.753697 8.640336 9.972895 8.625856 8.774615 9.973912 5.993313 6.740059 3.618764 4.737016 10.610693 10.763844 10.777800 0.000000 7.010112 7.977261 2.143763 5.229499 7.529161 7.904934 4.205534 5.176791 2.821362 2.870018 4.175343 9.419037 1.109743 3.284411 7.385374 7.171874 8.627801 7.565143 7.999120 8.954029 4.671989 6.188623 2.330561 4.674430 9.875642 9.927817 9.771331 1.787048 0.000000 7.011387 7.988070 2.144130 5.232372 7.887868 7.538151 4.206274 5.181721 2.824202 2.869916 4.180789 9.427661 1.109707 3.284418 7.961411 7.554645 8.943223 7.156707 7.424258 8.632667 4.671247 6.194655 2.325856 4.681430 9.889922 9.768896 9.940453 1.787149 1.792873 0.000000 8.071917 8.403448 2.107768 6.204048 9.083992 9.062603 5.831739 5.371334 3.390332 4.575619 3.965204 9.800760 2.575612 1.101706 8.846011 9.102460 10.143557 9.062161 8.824207 10.127247 6.724644 6.016033 4.736438 3.620228 9.910103 10.361283 10.388789 2.134514 3.353869 3.347161 0.000000 6.993512 7.117260 2.143396 5.223416 8.271726 7.901203 5.171347 4.199598 2.818609 4.173424 2.866112 8.463445 3.287466 1.109520 8.122954 8.445293 9.262501 8.049846 7.527714 8.938162 6.176797 4.689187 4.674989 2.325179 8.501562 8.961160 9.168382 3.356482 4.169639 3.767181 1.787133 0.000000 7.009481 7.125026 2.144829 5.236780 7.946629 8.267279 5.182559 4.212703 2.826502 4.181744 2.877055 8.474088 3.281325 1.109675 7.575917 8.118848 8.975065 8.428451 8.110567 9.264949 6.187581 4.702231 4.680949 2.333495 8.505968 9.153726 9.004784 3.344782 3.759145 4.166935 1.787466 1.792330 0.000000 C11H19NOSi 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 0 190.20929999999993 AuxInfo=1/0/N:13,14,12,5,6,10,11,7,8,9,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiONC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s3;s7s9;s8s9;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3867298 0.2622120 0.2383942 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= 8001 NPrTT= 39131 LenC2= 7215 LenP2D= 23093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.29D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -848.771370447365 -848.878492721593 -0.107122274228 -849.108719967818 -0.230227246225 -849.121537957101 -0.012817989283 -849.142066826749 -0.020528869648 -849.143182203578 -0.001115376829 -849.143252773105 -0.000070569527 -849.143262783306 -0.000010010201 -849.143280384482 -0.000017601176 -849.143280279271 0.000000105211 -849.143280777520 -0.000000498249 -849.143280933622 -0.000000156101 -849.143280943023 -0.000000009401 -849.143280943345 -0.000000000322 -849.143280943415 -0.000000000070 -849.143280943422 -0.000000000007 -849.143280943413 0.000000000009 -849.143280943 17 8.451942165597e+02 -3.956424539082e+03 1.279708734839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511327. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 3.89D+02 1.47D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 9.98D+01 2.28D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 4.86D-01 1.43D-01. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 1.24D-04 2.47D-03. 56 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 9.75D-09 1.38D-05. 5 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 9.50D-13 1.25D-07. 1 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 4.35D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 458 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.321 4.255 147.495 -0.101 0.090 104.283 359.481 6.986 277.885 -0.127 0.023 159.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1662.400S 2017-07-19T07:06:49.000+02:00 -65.45427 -18.72936 -14.01554 -9.93488 -9.92781 -9.92661 -9.92591 -9.89287 -9.88638 -9.88500 -9.88380 -9.87139 -9.86471 -9.86462 -5.07307 -3.48599 -3.48235 -3.48220 -0.88212 -0.86018 -0.74876 -0.66908 -0.66582 -0.64697 -0.62959 -0.60483 -0.59902 -0.58608 -0.52866 -0.50717 -0.46902 -0.44508 -0.42747 -0.40936 -0.39883 -0.38858 -0.37802 -0.37243 -0.36452 -0.36121 -0.36067 -0.35698 -0.34929 -0.34252 -0.34067 -0.33804 -0.33729 -0.33406 -0.31132 -0.27967 -0.27415 -0.25581 -0.23675 -0.22498 -0.20879 -0.19977 -0.15492 -0.02021 -0.01234 0.04196 0.06058 0.07473 0.08087 0.09194 0.09442 0.09925 0.10940 0.12112 0.12137 0.13347 0.13771 0.14446 0.14562 0.15184 0.15705 0.15913 0.16204 0.16851 0.18197 0.18355 0.18741 0.20184 0.20613 0.21167 0.21433 0.21982 0.22382 0.23178 0.23910 0.24861 0.25844 0.25899 0.27270 0.27815 0.27916 0.30716 0.31311 0.31785 0.32557 0.33082 0.33164 0.33242 0.35510 0.35645 0.36462 0.38109 0.38302 0.39001 0.39386 0.40585 0.40913 0.42296 0.42731 0.43863 0.44321 0.45527 0.46247 0.47525 0.48700 0.50312 0.53270 0.53539 0.54936 0.57761 0.59060 0.63783 0.65480 0.67717 0.68393 0.71570 0.75985 0.78161 0.80429 0.82925 0.84673 0.85868 0.86585 0.90887 0.90977 0.91352 0.94124 0.97411 0.98924 1.00286 1.00674 1.01111 1.03235 1.05396 1.05723 1.08677 1.09121 1.09136 1.10112 1.11353 1.11675 1.12958 1.13552 1.15562 1.15965 1.16166 1.20031 1.23673 1.31343 1.33683 1.37617 1.48309 1.56606 1.65218 4.97568 5.09229 5.11549 5.61697 22.35099 22.51485 22.52937 22.57328 22.59087 22.59960 22.60670 22.62111 22.67137 22.75209 22.80741 31.55892 41.53109 142.97104 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 Si O N 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 1.406071 -0.597050 -0.154800 -0.250364 -1.038545 -1.038729 -0.314288 -0.302916 0.395804 -0.357464 -0.346771 -0.488048 -0.646647 -0.646404 0.252686 0.237305 0.229788 0.238221 0.252407 0.229586 0.212339 0.269638 0.232520 0.232758 0.228865 0.202992 0.202332 0.214510 0.232100 0.231803 0.213525 0.233610 0.233167 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 Si O N C C C C C C C C C C C 1.406071 -0.597050 -0.154800 -0.250364 -0.318767 -0.318515 -0.101949 -0.033277 0.395804 -0.124943 -0.114013 0.146141 0.031766 0.033897 0.00000 7.21799348e-01 -3.16183902e-01 1.76061456e-02 2.28321308e+02 4.25517017e+00 1.47494550e+02 -1.00677363e-01 8.97801445e-02 1.04282577e+02 -5.4986 -0.0019 -0.0015 -0.0004 7.0536 8.4627 22.7465 44.5503 60.4796 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 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 22.0462 44.1470 60.3973 68.3531 75.1826 98.6552 106.9448 121.5678 131.3863 134.2647 145.6116 178.5255 205.6458 212.1043 215.2828 232.7605 258.8401 305.8050 353.4921 356.3406 410.4039 447.7237 470.9440 525.2131 564.5127 621.0780 631.0711 683.7172 690.6707 726.8854 752.4236 787.6001 804.4049 816.1085 826.4522 882.1953 900.3289 935.7063 943.6921 976.2152 997.4211 1046.4485 1056.6453 1110.1459 1110.5479 1116.0393 1117.4114 1129.3877 1147.9878 1168.4414 1214.8277 1265.0981 1290.7653 1298.5319 1310.9318 1358.3763 1363.5748 1416.9786 1435.4453 1438.3040 1439.0230 1440.8098 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