Gaussian 09 GINC-KIMIK2124 CBGUSER 000075385 EM64L-G09RevD.01 10-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 215.14059999999995 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,5,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:27ClClSiSiOCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8368.inp" -scrdir="/scratch/" chk=000075385.chk nprocshared=8 mem=31GB #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 000075385 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 35 35 28 28 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 27.9769284 15.9949146 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 3 3 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 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 1 2 3 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 5 6 8 9 5 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.7758 1.7759 1.6742 1.8716 1.8852 1.8839 1.674 1.8716 1.8849 1.8839 1.0934 1.0932 1.0934 1.0932 1.0936 1.094 1.0937 1.0939 1.0938 1.094 1.094 1.0938 1.0937 1.094 1.0939 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 5 5 5 7 7 10 3 1 1 1 3 3 12 2 2 2 4 4 14 3 3 3 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 3 3 3 3 3 3 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 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 6 8 9 8 9 9 7 10 11 10 11 11 4 3 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 111.5126 110.7477 109.9564 107.9461 109.0747 107.489 111.5057 110.7571 109.953 107.9576 109.0606 107.4928 142.4186 108.8605 108.0135 108.1318 111.3976 111.6613 108.6563 108.8601 108.0135 108.1238 111.3999 111.6624 108.661 110.6598 110.4334 110.5156 108.2845 108.503 108.3687 110.5619 110.8285 110.3495 108.4434 108.369 108.2072 110.4419 110.5188 110.6701 108.356 108.2877 108.4895 110.3432 110.5641 110.8296 108.3655 108.2064 108.4507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 7 10 11 5 5 5 10 10 10 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 1 12 13 1 12 13 1 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 3 3 2 14 15 2 14 15 2 14 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 60.224 -60.0064 -178.6556 58.9415 177.9433 -60.3678 -179.1938 -60.192 61.497 -62.6913 56.3105 177.9995 62.3816 -177.7313 -57.8323 -59.9544 59.9327 179.8318 -177.4844 -57.5973 62.3018 -178.1851 -57.9052 61.9398 -55.6133 64.6666 -175.4884 61.1802 -178.5398 -58.6949 60.2537 -59.993 -178.6507 58.9274 177.9302 -60.3724 -179.1929 -60.1901 61.5073 -62.6871 56.3158 178.0132 -177.7236 -57.8328 62.3731 59.9356 179.8264 -59.9677 -57.5859 62.3049 -177.4892 61.9542 -178.1777 -57.8863 -175.4939 -55.6258 64.6655 -58.6921 61.176 -178.5327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 6555 NPrTT= 29678 LenC2= 5961 LenP2D= 17745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.27D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00356 0.00966 0.00975 0.00981 0.01141 0.01179 0.02496 0.03343 0.04051 0.05029 0.05569 0.05819 0.05834 0.05906 0.05933 0.05935 0.06000 0.06047 0.06078 0.06080 0.06084 0.06167 0.06396 0.06707 0.07413 0.07588 0.12967 0.15268 0.15983 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16014 0.16035 0.16051 0.16074 0.16107 0.16212 0.16632 0.16711 0.16823 0.20408 0.20483 0.20526 0.20596 0.21226 0.21518 0.22195 0.22497 0.25274 0.28129 0.33022 0.34324 0.34354 0.34357 0.34364 0.34368 0.34374 0.34375 0.34380 0.34389 0.34395 0.34422 0.34429 0.34445 0.34460 0.34816 0.36724 0.39277 RFO step: Lambda=-1.70239754D-05. 1 2 0.00446387 0.00336732 0.63304476 0.02201883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001652 0.000224 0.009262 0.002212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.473610e-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 1 2 3 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 5 6 8 9 5 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.9013 1.9013 1.6961 1.9249 1.906 1.8982 1.6962 1.9249 1.9061 1.8982 1.1029 1.1023 1.1029 1.1023 1.1052 1.1056 1.1054 1.1058 1.1042 1.1048 1.1056 1.1054 1.1053 1.1048 1.1058 1.1042 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0016|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0017|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 5 5 5 6 6 8 5 5 5 7 7 10 3 1 1 1 3 3 12 2 2 2 4 4 14 3 3 3 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 3 3 3 3 3 3 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 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 6 8 9 8 9 9 7 10 11 10 11 11 4 3 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 106.9042 109.0896 109.5763 108.1077 110.3202 112.6644 106.8868 109.1078 109.5753 108.108 110.3193 112.6644 179.8045 110.6523 105.4289 105.3075 113.075 112.4077 109.4599 110.653 105.4354 105.3085 113.0667 112.4074 109.4614 111.5581 111.6509 109.329 108.2098 107.661 108.2975 111.3989 110.2286 110.442 108.226 108.1275 108.3221 111.6517 109.3317 111.5553 108.2967 108.207 107.6639 110.4418 111.3971 110.2295 108.1269 108.3243 108.2256 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 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 6 8 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 7 10 11 5 5 5 10 10 10 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 1 12 13 1 12 13 1 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 3 3 2 14 15 2 14 15 2 14 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 131.9026 15.2284 -108.5404 60.5847 178.5939 -56.8402 177.9074 -64.0834 60.4825 -58.4915 59.5177 -175.9163 68.0655 -170.7138 -50.8992 -47.8403 73.3804 -166.805 -170.0138 -48.7931 71.0215 177.3855 -62.455 57.2073 -65.177 54.9826 174.6449 55.7404 175.8999 -64.4378 -11.3291 -128.0037 108.2162 60.5753 178.5877 -56.8511 177.9103 -64.0772 60.484 -58.4889 59.5235 -175.9153 -170.7383 -50.9224 68.0459 73.3666 -166.8174 -47.8491 -48.806 71.01 -170.0217 57.2233 177.3994 -62.4423 174.6385 -65.1854 54.9729 -64.4444 55.7317 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001 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 0 215.14059999999995 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,5,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:27ClClSiSiOCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.795409 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-0.00354 -0.00473 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74381 1.22407 0.97370 1.01207 1.07990 0.92581 1.80224 1.78959 1.79684 0.22772 0.22853 0.22783 0.91318 0.75460 0.84805 0.95747 0.68551 0.82543 0.74381 1.22407 0.97370 1.01207 1.07990 0.92581 1.80225 1.78959 1.79684 0.22772 0.22853 0.22783 0.91318 0.75458 0.84805 0.95750 0.68551 0.82546 0.74952 1.22060 0.89592 1.08563 0.80770 0.18862 1.97222 1.97537 1.97688 0.01256 0.01038 0.00948 0.38050 0.43502 0.45749 0.07924 0.10492 0.15588 0.74952 1.22060 0.89592 1.08563 0.80770 0.18845 1.97223 1.97537 1.97688 0.01255 0.01038 0.00947 0.38055 0.43506 0.45750 0.07924 0.10486 0.15588 1.13205 0.86000 0.89040 0.99257 1.10050 1.21311 1.20932 0.44971 0.54578 0.55677 1.17419 0.81421 0.70595 0.90402 0.96704 0.83141 0.91764 0.29534 0.14836 0.20797 1.17419 0.81421 0.70595 0.90401 0.96705 0.83140 0.91761 0.29535 0.14838 0.20797 1.17411 0.81441 0.70379 0.82373 0.91587 0.93949 0.92766 0.22084 0.26736 0.24804 1.17411 0.81444 0.70573 0.81730 0.92254 0.92372 0.93724 0.23246 0.24366 0.25640 1.17411 0.81441 0.70379 0.82376 0.91587 0.93956 0.92767 0.22086 0.26736 0.24804 1.17411 0.81444 0.70573 0.81726 0.92257 0.92373 0.93727 0.23246 0.24364 0.25641 0.50851 0.19892 0.51015 0.21253 0.50853 0.19889 0.51012 0.21261 0.50888 0.26743 0.50627 0.25429 0.50406 0.23026 0.50653 0.26466 0.50506 0.23321 0.50565 0.24515 0.50626 0.25427 0.50404 0.23029 0.50885 0.26744 0.50563 0.24523 0.50657 0.26461 0.50508 0.23316 -0.0018 0.0008 2.4740 2.4740 -98.1264 -101.6698 -95.1205 11.3667 0.0011 0.0023 0.1792 -3.3642 3.1851 11.3667 0.0011 0.0023 -0.0098 0.0063 2.9622 0.0017 -0.0009 12.4147 -0.0059 0.0010 -9.3802 4.2510 -2784.3737 -1420.4971 -579.0765 233.7800 0.0013 151.0004 0.0169 -0.0024 0.0113 -736.2315 -552.7625 -334.6931 0.0110 0.0022 29.7033 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 0 215.14059999999995 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,5,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:27ClClSiSiOCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.071284 0.000000 3.146725 4.562413 0.000000 4.570821 3.146666 3.392307 0.000000 3.535941 3.535392 1.696134 1.696178 0.000000 1.901278 6.186404 1.924941 4.361750 2.912213 0.000000 6.191603 1.901256 4.357240 1.924875 2.911867 5.529674 0.000000 4.801223 4.368559 1.906018 4.398836 2.936727 3.101446 4.570616 0.000000 3.690072 5.356525 1.898196 4.408239 2.938969 3.137883 5.558512 3.166121 0.000000 4.384526 4.801232 4.403065 1.906083 2.937147 4.581825 3.101451 5.524115 5.627108 0.000000 5.366373 3.689967 4.408206 1.898199 2.938990 5.563358 3.137815 5.622531 4.666236 3.166176 0.000000 2.438648 7.008050 2.566317 5.417012 3.883330 1.102906 6.512332 3.377114 3.385904 5.680552 6.542421 0.000000 2.436489 6.227985 2.556976 4.366368 3.149447 1.102295 5.339772 3.336221 4.105094 4.275500 5.840956 1.800413 0.000000 7.015855 2.438718 5.413069 2.566141 3.882988 6.513898 1.102899 5.669084 6.537968 3.376926 3.385742 7.529350 6.277213 0.000000 6.231526 2.436484 4.361673 2.556915 3.149101 5.338671 1.102298 4.264268 5.836141 3.336222 4.105036 6.274514 4.970221 1.800427 0.000000 5.010846 4.578379 2.530335 4.533861 3.257864 3.217134 4.495351 1.105242 4.115167 5.382893 6.031132 3.540664 3.076029 5.558252 3.938222 0.000000 5.183482 5.311187 2.531852 5.434457 3.886560 3.436414 5.660555 1.105613 3.320669 6.534178 6.542173 3.352727 3.802300 6.757094 5.351424 1.790995 0.000000 5.599322 3.553854 2.499891 4.307158 3.088356 4.048374 4.155734 1.105371 3.462331 5.705681 5.372218 4.417482 4.284030 5.218020 3.949632 1.784572 1.792091 0.000000 4.104410 6.199942 2.521406 5.447753 3.890705 3.402883 6.502209 3.366387 1.105759 6.596029 5.770591 3.284850 4.424039 7.519185 6.678167 4.340198 3.146981 3.780595 0.000000 3.233516 5.919185 2.504333 4.462988 3.195101 3.298318 5.909126 4.109599 1.104153 5.479119 4.473138 3.610039 4.307166 6.805565 6.286894 4.957193 4.328618 4.453641 1.790415 0.000000 4.659938 4.825383 2.507732 4.404952 3.157470 4.095001 5.353131 3.421308 1.104832 5.902726 4.386672 4.416278 4.969242 6.282120 5.758875 4.450168 3.636176 3.357857 1.789850 1.790749 0.000000 5.329374 5.183408 5.438229 2.531930 3.886950 5.672271 3.436321 6.532693 6.546554 1.105623 3.320838 6.769244 5.363180 3.352404 3.802169 6.390296 7.566646 6.616872 7.557640 6.336587 6.728690 0.000000 3.573397 5.599396 4.314241 2.500003 3.089076 4.170426 4.048433 5.709492 5.379986 1.105394 3.462337 5.233670 3.963513 4.417311 4.284131 5.646340 6.622825 6.045747 6.304552 5.055518 5.805988 1.792110 0.000000 4.592082 5.010875 4.537574 2.530362 3.258134 4.505638 3.217182 5.382941 6.035003 1.105251 4.115212 5.568845 3.949185 3.540579 3.076062 5.024779 6.391768 5.642870 6.915194 6.019182 6.387259 1.790980 1.784632 0.000000 4.836506 4.659810 4.407253 2.507744 3.157605 5.359886 4.094939 5.901473 4.389893 3.421414 1.104846 6.289221 5.764893 4.416131 4.969188 6.386203 6.728216 5.801874 5.474123 3.948054 4.237176 3.636476 3.357896 4.450235 0.000000 6.212474 4.104399 5.447822 2.521389 3.890729 6.508377 3.402870 6.590449 5.770735 3.366338 1.105765 7.524975 6.684402 3.284732 4.424022 6.910343 7.552284 6.294979 6.875161 5.541406 5.470452 3.147033 3.780425 4.340195 1.789859 0.000000 5.925203 3.233346 4.460552 2.504351 3.195025 5.910654 3.298195 5.472338 4.469828 4.109664 1.104157 6.806156 6.288908 3.609835 4.307066 6.013607 6.329162 5.046087 5.537334 4.424949 3.941862 4.328733 4.453720 4.957237 1.790788 1.790418 0.000000 0.7690533 0.3721464 0.3015037 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 29678 LenC2= 5926 LenP2D= 17486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.04D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1811.27411990056 -1811.39753832861 -0.123418428049 -1811.70576050624 -0.308222177623 -1811.71382302075 -0.008062514509 -1811.73927790035 -0.025454879601 -1811.73961052633 -0.000332625988 -1811.73963429906 -0.000023772729 -1811.73964025729 -0.000005958223 -1811.74012738254 -0.000487125258 -1811.74012824600 -0.000000863458 -1811.74012814996 0.000000096042 -1811.74012829927 -0.000000149311 -1811.74012830179 -0.000000002523 -1811.74012830205 -0.000000000258 -1811.74012830209 -0.000000000037 -1811.74012830 15 1.806486771124e+03 -6.501633659092e+03 1.779717261520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.23358756e-04 3.12946640e-04 9.73331695e-01 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 17 17 14 14 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013197159 0.041598799 -0.022709324 0.013189993 -0.041572932 -0.022697434 -0.015322702 -0.030158543 -0.008358013 0.015464903 0.030122692 -0.008374619 -0.000147285 -0.000060394 -0.004916100 0.006842504 -0.018964379 0.021642936 -0.006878273 0.018904336 0.021691965 0.002583299 0.003503051 0.001757637 0.003697916 0.005704286 -0.000795173 -0.002645683 -0.003396397 0.001821828 -0.003771272 -0.005637795 -0.000821001 -0.004051413 -0.003839340 0.002832332 0.001616419 0.001866018 0.006707735 0.004075303 0.003843975 0.002844941 -0.001585097 -0.001843265 0.006671518 0.004545748 -0.001328495 0.007773384 -0.006076829 -0.003668125 0.002548599 0.004069981 -0.004311582 -0.002677245 -0.006322816 -0.002978269 0.002212227 -0.002159701 0.004365250 -0.004787280 0.003307207 -0.004533027 -0.003714237 0.006076583 0.003656490 0.002556761 -0.004055070 0.004288318 -0.002674879 -0.004517715 0.001331490 0.007749768 -0.003286029 0.004509689 -0.003704354 0.006375405 0.002995517 0.002225583 0.002171782 -0.004397369 -0.004807554 0.041598799 0.011119943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1811.76120687127 -1811.76174122791 -0.000534356635 -1811.76173902708 0.000002200830 -1811.76174612341 -0.000007096335 -1811.76221197344 -0.000465850022 -1811.76221234432 -0.000000370888 -1811.76221242987 -0.000000085547 -1811.76221255909 -0.000000129218 -1811.76221257233 -0.000000013238 -1811.76221257279 -0.000000000462 -1811.76221257282 -0.000000000035 -1811.76221257285 -0.000000000029 -1811.76221257 12 1.805502679063e+03 -6.427271751009e+03 1.743372162370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 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 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 -100.684353 -100.684213 -65.480725 -65.480668 -18.732692 -9.934764 -9.934694 -9.877942 -9.877842 -9.874054 -9.874003 -9.162667 -9.162527 -6.988626 -6.988488 -6.974721 -6.974601 -6.974581 -6.974458 -5.098098 -5.098025 -3.510850 -3.510791 -3.507924 -3.507866 -3.507020 -3.506961 -0.865291 -0.755249 -0.754278 -0.649038 -0.639932 -0.617839 -0.617290 -0.600384 -0.599935 -0.495091 -0.413519 -0.401521 -0.397236 -0.381439 -0.372293 -0.369700 -0.368337 -0.365355 -0.359835 -0.354977 -0.351740 -0.346226 -0.346064 -0.337776 -0.313590 -0.311301 -0.297885 -0.283462 -0.252603 -0.248390 -0.247563 -0.243904 -0.228163 -0.227877 -0.037760 -0.037462 0.024858 0.058518 0.059568 0.067073 0.073601 0.092396 0.100434 0.106836 0.113143 0.130848 0.133005 0.136179 0.143489 0.152710 0.164657 0.170450 0.174417 0.179016 0.184255 0.184347 0.197784 0.199327 0.201994 0.203221 0.227753 0.250961 0.253048 0.261616 0.262161 0.267903 0.270207 0.277873 0.290959 0.292736 0.310639 0.318665 0.348935 0.349135 0.364736 0.391376 0.403011 0.409706 0.411639 0.428015 0.455110 0.503780 0.505079 0.542811 0.561670 0.602582 0.617217 0.630926 0.700327 0.702170 0.726625 0.740882 0.833983 0.834182 0.843291 0.862286 0.871723 0.888757 0.909146 0.914919 0.934730 0.949345 1.008828 1.019552 1.034505 1.038449 1.080989 1.083814 1.086643 1.097306 1.102063 1.108390 1.124670 1.135494 1.152874 1.158034 1.171674 1.211116 1.251576 1.537917 4.911718 4.921772 4.926336 5.026298 5.035698 5.124568 5.467088 5.683028 5.906582 5.907369 5.915843 5.917115 5.928663 5.932447 8.662240 8.677634 22.539861 22.542340 22.589546 22.592712 22.595308 22.603628 41.507353 142.791305 142.993075 217.531765 217.548741 137.017237 137.017237 92.156304 92.156324 29.119694 15.956967 15.956971 15.955648 15.955643 15.955575 15.955589 21.398790 21.398789 20.480089 20.480086 20.497966 20.498213 20.497964 20.498217 13.061886 13.062110 12.094363 12.095393 12.100142 12.100584 12.100356 12.100848 2.765747 2.616860 2.648965 1.450495 1.430096 1.319314 1.323686 1.864603 1.875560 1.914825 1.409788 1.042206 1.095200 1.163973 1.297242 1.135266 1.345940 1.296998 1.074509 1.030983 1.017427 1.197460 1.185339 1.486289 1.575740 1.490548 1.603022 1.427128 2.180745 2.312208 2.349760 2.051545 2.063803 2.039085 2.293725 2.297573 1.905368 1.218619 1.244744 1.203297 1.193432 1.220277 1.385516 1.427656 1.725212 1.106203 1.490495 0.995227 0.860487 0.954281 1.139336 1.186477 1.266283 1.253410 1.191730 1.208767 1.255003 1.419790 1.331214 1.203017 1.339119 1.509082 1.562247 1.563521 1.530063 1.627099 1.553260 1.958385 1.252257 1.652071 1.469519 1.305443 1.288243 1.487319 1.413165 1.276833 1.458865 1.259491 1.243503 2.599370 2.513498 2.329086 2.202521 2.510309 2.541106 3.417386 3.211412 3.236711 3.289795 3.199962 3.155114 3.151071 3.039611 3.042851 3.112404 3.193231 2.960032 3.071731 2.891331 3.030304 3.088511 3.071945 2.924758 2.748484 2.712582 2.716887 2.719359 2.738947 2.586668 2.700355 2.614542 2.657409 2.597456 2.650526 2.685575 2.668737 2.708270 3.088020 2.895761 4.926522 9.744300 9.750051 9.658548 9.694985 9.700963 10.762182 21.946095 21.185361 16.520350 16.524395 16.537330 16.540599 16.544334 16.570527 34.746120 34.753799 57.394519 57.393788 57.396152 57.397027 57.392233 57.392221 105.849683 369.704160 369.925072 561.704265 561.722828 1.805502679063D+03 PT1893.600S 2017-06-10T10:38:00.000+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 Cl Cl Si Si O C C C C C C H H H H H H H H H H H H H H H H -0.016360 -0.016396 1.482077 1.482200 -0.950217 -0.966128 -0.966113 -1.035304 -1.027582 -1.035421 -1.027613 0.292573 0.277323 0.292576 0.277278 0.223697 0.239440 0.265673 0.228806 0.261728 0.249197 0.239470 0.265672 0.223704 0.249142 0.228823 0.261754 0.00000 -9.93476 -9.93469 -9.87794 -9.87784 -9.87405 -9.87400 -9.16267 -9.16253 -6.98863 -6.98849 -6.97472 -6.97460 -6.97458 -6.97446 -5.09810 -5.09803 -3.51085 -3.51079 -3.50792 -3.50787 -3.50702 -3.50696 -0.86529 -0.75525 -0.75428 -0.64904 -0.63993 -0.61784 -0.61729 -0.60038 -0.59993 -0.49509 -0.41352 -0.40152 -0.39724 -0.38144 -0.37229 -0.36970 -0.36834 -0.36536 -0.35984 -0.35498 -0.35174 -0.34623 -0.34606 -0.33778 -0.31359 -0.31130 -0.29788 -0.28346 -0.25260 -0.24839 -0.24756 -0.24390 -0.22816 -0.22788 -0.03776 -0.03746 0.02486 0.05852 0.05957 0.06707 0.07360 0.09240 0.10043 0.10684 0.11314 0.13085 0.13300 0.13618 0.14349 0.15271 0.16466 0.17045 0.17442 0.17902 0.18426 0.18435 0.19778 0.19933 0.20199 0.20322 0.22775 0.25096 0.25305 0.26162 0.26216 0.26790 0.27021 0.27787 0.29096 0.29274 0.31064 0.31867 0.34893 0.34914 0.36474 0.39138 0.40301 0.40971 0.41164 0.42801 0.45511 0.50378 0.50508 0.54281 0.56167 0.60258 0.61722 0.63093 0.70033 0.70217 0.72663 0.74088 0.83398 0.83418 0.84329 0.86229 0.87172 0.88876 0.90915 0.91492 0.93473 0.94934 1.00883 1.01955 1.03451 1.03845 1.08099 1.08381 1.08664 1.09731 1.10206 1.10839 1.12467 1.13549 1.15287 1.15803 1.17167 1.21112 1.25158 1.53792 4.91172 4.92177 4.92634 5.02630 5.03570 5.12457 5.46709 5.68303 5.90658 5.90737 5.91584 5.91712 5.92866 5.93245 8.66224 8.67763 22.53986 22.54234 22.58955 22.59271 22.59531 22.60363 41.50735 142.79130 142.99307 217.53177 217.54874 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 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13 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74383 1.22404 0.97397 1.01245 1.07951 0.93283 1.80280 1.78621 1.79820 0.22808 0.22929 0.22833 0.91545 0.70511 0.85833 0.99773 0.67563 0.89732 0.74383 1.22404 0.97397 1.01245 1.07952 0.93284 1.80281 1.78619 1.79821 0.22808 0.22929 0.22833 0.91556 0.70495 0.85839 0.99790 0.67539 0.89738 0.74952 1.22060 0.89591 1.08625 0.81198 0.20086 1.96957 1.97438 1.97746 0.01420 0.01094 0.00905 0.34474 0.42552 0.46969 0.07233 0.10011 0.13093 0.74952 1.22060 0.89591 1.08625 0.81198 0.20085 1.96955 1.97440 1.97746 0.01422 0.01093 0.00905 0.34436 0.42590 0.46968 0.07222 0.10027 0.13091 1.13199 0.86016 0.87983 0.98078 1.09117 1.19726 1.23809 0.48654 0.55863 0.59168 1.17442 0.81418 0.71281 0.90962 0.97322 0.74254 0.89883 0.27468 0.15169 0.23415 1.17442 0.81418 0.71281 0.90964 0.97330 0.74246 0.89888 0.27474 0.15163 0.23413 1.17415 0.81445 0.70338 0.83420 0.91341 0.92835 0.91751 0.23855 0.27104 0.24493 1.17415 0.81446 0.70435 0.83028 0.91177 0.91847 0.93305 0.23138 0.23759 0.27717 1.17415 0.81445 0.70339 0.83417 0.91333 0.92835 0.91753 0.23839 0.27111 0.24496 1.17415 0.81446 0.70435 0.83028 0.91175 0.91848 0.93305 0.23137 0.23758 0.27715 0.50531 0.22478 0.50555 0.21789 0.50532 0.22471 0.50554 0.21787 0.50257 0.26076 0.50200 0.26492 0.49947 0.23483 0.50190 0.26725 0.50074 0.24037 0.50136 0.25039 0.50199 0.26495 0.49949 0.23489 0.50256 0.26069 0.50135 0.25035 0.50190 0.26725 0.50074 0.24041 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 Cl Cl Si Si O C C C C C C H H H H H H H H H H H H H H H H -0.089108 -0.089112 1.535949 1.535946 -1.016136 -0.886146 -0.886181 -1.039981 -1.032667 -1.039841 -1.032617 0.269911 0.276560 0.269975 0.276586 0.236670 0.233081 0.265696 0.230850 0.258893 0.248249 0.233060 0.265618 0.236753 0.248293 0.230844 0.258853 0.00000 5.63263353e-03 -6.64185738e-04 5.37692913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0143 -0.0017 1.3667 1.3668 -97.4697 -102.2008 -93.3114 14.6811 -0.0014 -0.0009 0.1909 -4.5402 4.3492 14.6811 -0.0014 -0.0009 0.6850 0.0839 -16.6087 0.1241 -0.1103 2.3888 0.1288 0.0186 -17.5944 3.2703 -2930.6957 -1540.7343 -637.6636 298.5407 0.0695 179.8968 0.0239 0.0636 0.0202 -791.9388 -590.8854 -367.9403 -0.0789 0.0272 36.9337 0 -1811.7622126 5.534E-9 3.319E-4 0.1419599,-3.3755125,3.2335526,10.9150054,-0.0010088,-0.0006459 C01 [X(C6H16Cl2O1Si2)] 0.0056326 -0.0006642 0.5376929 @ 0.000120653 -0.000078954 0.000021860 -0.000108292 0.000078543 0.000018335 0.001294835 0.000901334 -0.000536689 -0.001350007 -0.000930836 -0.000555260 0.000025757 0.000061217 0.001606470 -0.000169454 -0.000112926 -0.000131442 0.000200587 0.000142177 -0.000105331 0.000074892 -0.000103434 -0.000005531 -0.000020948 -0.000212112 -0.000049349 -0.000102255 0.000073602 -0.000012696 0.000021195 0.000230338 -0.000045592 0.000076393 0.000051818 0.000076014 0.000034060 0.000040571 -0.000124742 -0.000058660 -0.000073514 0.000082523 -0.000029689 -0.000043122 -0.000128346 0.000021924 0.000083394 -0.000129305 0.000076216 0.000111103 0.000029214 -0.000141454 -0.000007244 -0.000051352 0.000021784 0.000111023 -0.000026616 0.000030109 -0.000001936 0.000035431 -0.000030388 0.000021883 0.000090990 -0.000084180 -0.000116380 0.000022253 0.000153759 -0.000007467 -0.000042210 -0.000032709 -0.000080512 -0.000139356 0.000036708 -0.000032147 0.000093315 -0.000024438 -0.000112463 -0.000029397 -0.000036398 0.000006046 0.000036809 215.14059999999995 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,5,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:27ClClSiSiOCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000075385 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H16Cl2OSi2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.14059999999995 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,5,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:27ClClSiSiOCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24703.inp" -scrdir="/scratch/" chk=000075385-Freq.chk nprocshared=8 mem=31GB #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 000075385 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 35 35 28 28 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 27.9769284 15.9949146 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 3 3 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 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| 0.001613 0.000341 0.132840 0.033122 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.727663e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.6347173488 174 376 174 61 61 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 27 27 27 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 0 215.14059999999995 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,5,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:27ClClSiSiOCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.071283 0.000000 3.146724 4.562414 0.000000 4.570820 3.146666 3.392307 0.000000 3.535941 3.535393 1.696133 1.696179 0.000000 1.901277 6.186404 1.924941 4.361750 2.912213 0.000000 6.191602 1.901256 4.357239 1.924875 2.911867 5.529674 0.000000 4.801222 4.368559 1.906018 4.398835 2.936726 3.101446 4.570615 0.000000 3.690071 5.356525 1.898196 4.408239 2.938969 3.137883 5.558512 3.166121 0.000000 4.384526 4.801233 4.403065 1.906083 2.937148 4.581825 3.101451 5.524115 5.627108 0.000000 5.366373 3.689968 4.408206 1.898200 2.938991 5.563358 3.137815 5.622531 4.666236 3.166177 0.000000 2.438647 7.008050 2.566317 5.417012 3.883330 1.102906 6.512332 3.377114 3.385903 5.680552 6.542421 0.000000 2.436489 6.227986 2.556976 4.366369 3.149447 1.102295 5.339772 3.336220 4.105094 4.275500 5.840957 1.800413 0.000000 7.015855 2.438718 5.413069 2.566141 3.882988 6.513898 1.102899 5.669083 6.537968 3.376927 3.385742 7.529349 6.277213 0.000000 6.231526 2.436484 4.361672 2.556915 3.149101 5.338671 1.102298 4.264267 5.836141 3.336223 4.105036 6.274514 4.970221 1.800427 0.000000 5.010846 4.578380 2.530335 4.533861 3.257864 3.217134 4.495351 1.105242 4.115168 5.382893 6.031132 3.540665 3.076028 5.558252 3.938222 0.000000 5.183482 5.311187 2.531853 5.434458 3.886560 3.436414 5.660555 1.105614 3.320669 6.534178 6.542174 3.352727 3.802301 6.757094 5.351424 1.790996 0.000000 5.599321 3.553854 2.499892 4.307157 3.088356 4.048374 4.155733 1.105372 3.462331 5.705681 5.372217 4.417483 4.284031 5.218019 3.949632 1.784573 1.792092 0.000000 4.104410 6.199942 2.521406 5.447753 3.890705 3.402883 6.502208 3.366387 1.105758 6.596029 5.770591 3.284849 4.424039 7.519185 6.678166 4.340198 3.146980 3.780595 0.000000 3.233515 5.919185 2.504333 4.462988 3.195101 3.298318 5.909125 4.109599 1.104153 5.479119 4.473138 3.610039 4.307166 6.805564 6.286894 4.957193 4.328618 4.453641 1.790416 0.000000 4.659937 4.825383 2.507732 4.404952 3.157469 4.095001 5.353130 3.421308 1.104832 5.902726 4.386672 4.416278 4.969242 6.282120 5.758874 4.450168 3.636176 3.357856 1.789850 1.790749 0.000000 5.329374 5.183409 5.438228 2.531930 3.886950 5.672271 3.436321 6.532692 6.546554 1.105623 3.320838 6.769244 5.363180 3.352405 3.802170 6.390296 7.566646 6.616872 7.557639 6.336587 6.728690 0.000000 3.573397 5.599396 4.314240 2.500003 3.089076 4.170426 4.048433 5.709491 5.379986 1.105394 3.462337 5.233670 3.963514 4.417311 4.284131 5.646340 6.622826 6.045747 6.304552 5.055518 5.805987 1.792109 0.000000 4.592081 5.010876 4.537573 2.530362 3.258135 4.505638 3.217182 5.382940 6.035003 1.105251 4.115212 5.568844 3.949185 3.540579 3.076062 5.024778 6.391768 5.642870 6.915194 6.019181 6.387259 1.790980 1.784632 0.000000 4.836506 4.659810 4.407253 2.507744 3.157606 5.359886 4.094938 5.901473 4.389893 3.421414 1.104847 6.289221 5.764894 4.416131 4.969188 6.386204 6.728217 5.801874 5.474123 3.948054 4.237176 3.636475 3.357896 4.450235 0.000000 6.212474 4.104399 5.447822 2.521389 3.890729 6.508377 3.402869 6.590448 5.770735 3.366338 1.105764 7.524974 6.684402 3.284732 4.424021 6.910343 7.552284 6.294978 6.875161 5.541406 5.470451 3.147033 3.780424 4.340196 1.789859 0.000000 5.925203 3.233347 4.460552 2.504351 3.195025 5.910654 3.298194 5.472338 4.469829 4.109665 1.104156 6.806156 6.288908 3.609835 4.307066 6.013608 6.329162 5.046087 5.537334 4.424949 3.941862 4.328733 4.453719 4.957238 1.790789 1.790417 0.000000 C6H16Cl2OSi2 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 0 215.14059999999995 AuxInfo=1/0/N:8,9,10,11,6,7,1,2,5,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:27ClClSiSiOCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7690533 0.3721464 0.3015037 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= 6555 NPrTT= 29678 LenC2= 5926 LenP2D= 17486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.04D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1811.31985559883 -1811.41935541745 -0.099499818627 -1811.72124648113 -0.301891063671 -1811.72708742730 -0.005840946179 -1811.76158502209 -0.034497594786 -1811.76219318888 -0.000608166786 -1811.76225799091 -0.000064802031 -1811.76227016054 -0.000012169636 -1811.76223263797 0.000037522574 -1811.76223297303 -0.000000335060 -1811.76223292222 0.000000050806 -1811.76223301014 -0.000000087919 -1811.76223301238 -0.000000002240 -1811.76223301246 -0.000000000081 -1811.76223301248 -0.000000000017 -1811.76223301 15 1.805502236591e+03 -6.427270504966e+03 1.743371318014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 4160749568 MDV= 4044729488 LenX= 4044729488 LenY= 4044698771 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595564. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.21D-15 1.19D-09 XBig12= 1.50D+02 3.57D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.21D-15 1.19D-09 XBig12= 1.26D+01 6.57D-01. 81 vectors produced by pass 2 Test12= 8.21D-15 1.19D-09 XBig12= 1.12D-01 6.56D-02. 81 vectors produced by pass 3 Test12= 8.21D-15 1.19D-09 XBig12= 6.96D-05 8.59D-04. 41 vectors produced by pass 4 Test12= 8.21D-15 1.19D-09 XBig12= 4.13D-09 5.35D-06. 4 vectors produced by pass 5 Test12= 8.21D-15 1.19D-09 XBig12= 2.97D-13 6.38D-08. 1 vectors produced by pass 6 Test12= 8.21D-15 1.19D-09 XBig12= 1.13D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.815 8.583 141.933 0.019 -0.004 117.685 182.517 22.794 227.762 0.045 -0.015 186.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT789.900S 2017-06-10T10:40:09.000+02:00 -100.68441 -100.68427 -65.48072 -65.48067 -18.73269 -9.93477 -9.93470 -9.87792 -9.87782 -9.87404 -9.87399 -9.16271 -9.16257 -6.98867 -6.98853 -6.97477 -6.97465 -6.97463 -6.97451 -5.09810 -5.09802 -3.51085 -3.51079 -3.50792 -3.50786 -3.50702 -3.50696 -0.86528 -0.75527 -0.75430 -0.64903 -0.63992 -0.61783 -0.61728 -0.60039 -0.59994 -0.49509 -0.41351 -0.40153 -0.39724 -0.38144 -0.37229 -0.36969 -0.36834 -0.36535 -0.35983 -0.35497 -0.35173 -0.34622 -0.34606 -0.33777 -0.31359 -0.31130 -0.29789 -0.28345 -0.25261 -0.24841 -0.24759 -0.24392 -0.22817 -0.22789 -0.03775 -0.03745 0.02487 0.05852 0.05958 0.06708 0.07360 0.09239 0.10046 0.10682 0.11313 0.13088 0.13301 0.13619 0.14350 0.15275 0.16466 0.17045 0.17441 0.17902 0.18427 0.18436 0.19778 0.19933 0.20200 0.20323 0.22774 0.25098 0.25307 0.26164 0.26216 0.26791 0.27022 0.27789 0.29095 0.29275 0.31067 0.31867 0.34892 0.34909 0.36470 0.39137 0.40300 0.40968 0.41162 0.42793 0.45509 0.50380 0.50512 0.54271 0.56168 0.60256 0.61722 0.63092 0.70031 0.70216 0.72655 0.74086 0.83398 0.83419 0.84328 0.86227 0.87172 0.88876 0.90911 0.91490 0.93475 0.94936 1.00883 1.01955 1.03451 1.03843 1.08101 1.08381 1.08665 1.09732 1.10205 1.10839 1.12467 1.13550 1.15287 1.15803 1.17167 1.21110 1.25158 1.53792 4.91172 4.92176 4.92634 5.02628 5.03568 5.12456 5.46708 5.68302 5.90656 5.90734 5.91578 5.91705 5.92866 5.93244 8.66219 8.67759 22.53985 22.54233 22.58956 22.59273 22.59532 22.60365 41.50736 142.79130 142.99307 217.53171 217.54869 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 Cl Cl Si Si O C C C C C C H H H H H H H H H H H H H H H H -0.089030 -0.089038 1.536247 1.536229 -1.016152 -0.886288 -0.886317 -1.040084 -1.032732 -1.039942 -1.032678 0.269930 0.276576 0.269994 0.276601 0.236630 0.233027 0.265687 0.230838 0.258905 0.248264 0.233006 0.265610 0.236712 0.248308 0.230833 0.258865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Si Si O C C C C C C -0.089030 -0.089038 1.536247 1.536229 -1.016152 -0.339782 -0.339722 -0.304739 -0.294725 -0.304615 -0.294672 0.00000 -5.64135000e-03 6.74040692e-04 -5.38171111e-01 1.26814897e+02 8.58301103e+00 1.41932667e+02 1.85563518e-02 -3.83029002e-03 1.17684689e+02 -6.6745 -2.8234 -0.0026 -0.0009 0.0010 6.2615 12.6276 15.5605 22.0633 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 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 3.8843 14.6553 21.8230 42.7370 70.5106 102.1292 114.4603 125.8627 126.1782 142.6474 142.7396 160.5363 169.5292 174.9452 189.9414 203.5645 224.7228 233.1645 285.8829 300.0836 334.0343 434.3671 569.7616 587.1151 630.0147 648.9300 701.1467 701.2941 708.9101 711.5971 739.9006 742.2564 812.1202 812.9442 837.6437 845.5429 883.4993 910.7676 915.8507 921.2831 1077.4564 1087.5807 1089.7596 1186.8924 1187.4244 1300.9171 1301.3260 1308.1414 1310.2174 1408.8740 1409.1698 1440.5897 1440.8913 1444.5595 1447.3207 1448.8591 1450.3594 1456.4766 1458.2623 2982.7225 2982.8205 2987.5448 2987.7254 3034.8434 3034.9223 3087.4359 3087.7246 3089.0901 3089.3775 3091.0178 3091.3011 3100.9161 3101.0888 3118.3825 3118.5111 5.5376 7.7445 3.5990 8.2367 3.2101 4.2916 3.4680 1.0358 1.0456 1.0335 1.0212 2.4795 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