Gaussian 09 GINC-KIMIK2028 CBGUSER 000087634 EM64L-G09RevD.01 15-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 231.6882999999999 0 1 AuxInfo=1/0/N:16,5,14,15,10,12,11,13,6,8,7,9,3,4,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10816.inp" -scrdir="/scratch/" chk=000087634.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 000087634 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 35 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 2 3 4 5 6 8 7 9 16 17 10 18 11 19 12 20 13 21 14 22 15 23 14 24 15 25 26 27 28 29 2.0437 1.8634 1.8552 1.8005 1.3949 1.3947 1.399 1.3988 1.3369 1.0853 1.395 1.0862 1.395 1.0876 1.3949 1.0875 1.3948 1.0871 1.3948 1.0861 1.3947 1.0861 1.3949 1.0861 1.3949 1.0861 1.086 1.086 1.0855 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 6 2 2 7 2 2 16 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 5 5 28 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 6 8 8 7 9 9 16 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 28 29 29 106.795 107.0887 103.4838 106.0725 116.186 116.4733 120.0084 119.99 120.0016 120.2985 120.289 119.4125 125.2616 116.6835 118.0506 119.9968 122.5907 117.4059 120.2933 121.6308 118.0758 120.0043 121.6647 118.3302 120.3015 121.8029 117.8947 119.9975 120.0308 119.9713 119.9918 120.0174 119.9908 119.9955 120.0208 119.9836 119.9932 120.0301 119.9766 120.0043 119.9974 119.9982 120.0078 119.9954 119.9969 119.9621 122.8718 117.1655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 17 17 3 3 18 18 4 4 19 19 3 3 20 20 4 4 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 16 17 16 17 16 17 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 28 29 28 29 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 27 -23.9742 156.0177 90.0041 -90.0041 -138.7986 41.1933 53.774 -126.2366 -60.0021 119.9873 168.9634 -11.0472 -86.6862 92.5377 29.9956 -150.7805 156.1208 -24.6553 179.9959 -0.965 0.004 179.0431 -179.986 0.3681 0.0059 -179.64 179.9946 -0.1151 0.0051 179.8954 -179.9939 -0.3541 -0.0044 179.6354 179.6428 -0.0491 0.4285 -179.2634 -0.0062 179.766 -179.0943 0.6779 -0.0023 179.9805 -179.8965 0.0864 -0.0136 -179.9107 179.644 -0.2531 0.0008 179.9074 -179.6528 0.2538 -0.0014 179.9251 -179.7738 0.1528 -0.0013 -179.9773 -179.9841 0.0399 0.0114 -179.9152 179.9085 -0.018 0.002 179.978 -179.9046 0.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 8515 NPrTT= 41989 LenC2= 7766 LenP2D= 24775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.46D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00127 0.00316 0.01531 0.01703 0.02002 0.02064 0.02122 0.02136 0.02142 0.02147 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02172 0.02181 0.02190 0.02310 0.02419 0.02975 0.04001 0.04065 0.07490 0.09936 0.14492 0.14692 0.15794 0.15903 0.16000 0.16001 0.16003 0.16004 0.16008 0.16017 0.16031 0.16046 0.16100 0.16430 0.17510 0.19694 0.20824 0.21984 0.22004 0.22018 0.22082 0.22235 0.22790 0.22872 0.23549 0.24105 0.24761 0.26223 0.35074 0.35153 0.35182 0.35263 0.35265 0.35269 0.35271 0.35280 0.35286 0.35326 0.35378 0.35414 0.35993 0.42113 0.42219 0.42390 0.42580 0.45809 0.46242 0.46296 0.46468 0.46473 0.46532 0.46825 0.51018 0.59426 RFO step: Lambda=-1.32052902D-08. 1 2 3 0.00206686 0.00000232 0.00000000 0.00000133 0.00000005 0.00000005 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 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 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 4.22360 3.58786 3.59018 3.56316 2.68857 2.68661 2.68515 2.68788 2.57120 2.08015 2.66904 2.07260 2.67023 2.07175 2.67231 2.07256 2.67202 2.07411 2.67419 2.07076 2.67339 2.07074 2.67131 2.07088 2.67196 2.07088 2.07123 2.07119 2.07532 2.07428 1.86754 1.86146 1.84243 1.96482 1.96242 1.95550 2.10698 2.10537 2.07083 2.12116 2.09022 2.07138 2.17241 2.03645 2.07432 2.10712 2.09211 2.08381 2.10610 2.08937 2.08754 2.10607 2.09272 2.08438 2.10673 2.09387 2.08256 2.09512 2.09209 2.09596 2.09640 2.09102 2.09575 2.09581 2.09113 2.09624 2.09470 2.09164 2.09683 2.09140 2.09571 2.09606 2.09104 2.09637 2.09575 2.12381 2.12968 2.02970 0.98581 -2.15901 3.02526 -0.11956 -1.02928 2.10908 0.58584 -2.58757 -1.45723 1.65255 2.59367 -0.57974 -2.18497 0.95766 -0.15477 2.98786 2.07880 -1.06175 3.13509 -0.02470 -0.00334 3.12006 -3.13344 0.01301 0.00499 -3.13175 3.10719 -0.05426 -0.00292 3.11882 -3.10657 0.04085 0.00411 -3.13166 -3.13576 0.00771 0.00477 -3.13495 -0.00039 3.13532 -3.12387 0.01183 -0.00107 3.13622 -3.12283 0.01446 -0.00292 -3.13960 3.13384 -0.00284 -0.00130 -3.13892 3.13450 -0.00311 0.00253 3.13844 -3.13317 0.00275 0.00393 3.13893 -3.13335 0.00165 -0.00089 -3.13680 3.13578 -0.00014 -0.00275 -3.13775 3.13485 -0.00015 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00016 -0.00003 0.00015 0.00002 -0.00028 -0.00001 0.00001 0.00000 0.00013 -0.00011 -0.00001 0.00013 -0.00011 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00067 -0.00096 -0.00040 -0.00069 -0.00064 -0.00093 0.00054 0.00078 0.00038 0.00062 0.00045 0.00070 0.00100 0.00096 0.00097 0.00093 0.00096 0.00092 -0.00030 -0.00035 -0.00002 -0.00007 0.00030 0.00035 0.00002 0.00006 0.00028 0.00034 0.00004 0.00011 -0.00026 -0.00032 -0.00002 -0.00008 -0.00010 -0.00008 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00005 -0.00002 -0.00001 -0.00008 -0.00007 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00007 0.00002 0.00005 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00007 -0.00003 -0.00005 -0.00001 0.00005 0.00005 0.00005 0.00005 -0.00001 0.00005 -0.00007 0.00007 0.00004 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 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 -0.00002 0.00005 0.00005 0.00002 0.00004 -0.00013 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00008 0.00004 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00007 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00002 -0.00226 -0.00239 -0.00220 -0.00233 -0.00233 -0.00246 0.00043 0.00023 0.00042 0.00022 0.00045 0.00026 0.00124 0.00093 0.00126 0.00096 0.00122 0.00091 -0.00010 -0.00016 0.00003 -0.00004 0.00009 0.00009 -0.00004 -0.00004 -0.00022 -0.00023 -0.00002 -0.00004 0.00019 0.00031 0.00000 0.00011 -0.00007 -0.00035 0.00024 -0.00004 0.00000 0.00000 0.00006 0.00006 -0.00001 0.00002 0.00000 0.00004 0.00002 0.00002 0.00003 0.00003 0.00006 0.00001 -0.00006 -0.00011 -0.00001 0.00000 -0.00001 -0.00001 0.00007 0.00007 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00009 -0.00004 -0.00004 -0.00013 0.00000 -0.00005 0.00009 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00021 0.00002 0.00017 0.00007 -0.00041 0.00004 -0.00005 0.00001 0.00013 -0.00012 -0.00001 0.00017 -0.00019 0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00001 -0.00293 -0.00335 -0.00261 -0.00303 -0.00297 -0.00339 0.00097 0.00101 0.00079 0.00084 0.00091 0.00095 0.00224 0.00189 0.00224 0.00188 0.00218 0.00182 -0.00041 -0.00052 0.00001 -0.00011 0.00040 0.00044 -0.00002 0.00002 0.00006 0.00011 0.00002 0.00007 -0.00007 -0.00001 -0.00002 0.00003 -0.00017 -0.00043 0.00019 -0.00007 -0.00002 0.00000 0.00009 0.00011 -0.00003 0.00001 -0.00007 -0.00004 0.00005 0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00006 0.00002 0.00004 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00007 -0.00003 -0.00005 -0.00001 -0.00004 -0.00004 0.00001 0.00000 4.22346 3.58786 3.59013 3.56324 2.68858 2.68660 2.68514 2.68791 2.57117 2.08018 2.66906 2.07259 2.67024 2.07176 2.67231 2.07258 2.67202 2.07411 2.67417 2.07076 2.67339 2.07074 2.67132 2.07088 2.67196 2.07088 2.07123 2.07119 2.07532 2.07429 1.86750 1.86167 1.84245 1.96499 1.96249 1.95509 2.10701 2.10533 2.07084 2.12129 2.09010 2.07137 2.17258 2.03626 2.07435 2.10710 2.09210 2.08385 2.10611 2.08939 2.08752 2.10609 2.09275 2.08434 2.10673 2.09387 2.08257 2.09514 2.09207 2.09596 2.09639 2.09103 2.09575 2.09580 2.09114 2.09624 2.09470 2.09165 2.09683 2.09140 2.09573 2.09604 2.09105 2.09637 2.09575 2.12385 2.12963 2.02971 0.98288 -2.16236 3.02265 -0.12259 -1.03225 2.10569 0.58681 -2.58656 -1.45643 1.65339 2.59458 -0.57879 -2.18273 0.95955 -0.15253 2.98975 2.08098 -1.05993 3.13468 -0.02521 -0.00333 3.11996 -3.13305 0.01344 0.00497 -3.13172 3.10725 -0.05415 -0.00290 3.11888 -3.10664 0.04083 0.00409 -3.13163 -3.13594 0.00727 0.00496 -3.13502 -0.00041 3.13532 -3.12379 0.01194 -0.00110 3.13623 -3.12290 0.01443 -0.00287 -3.13957 3.13385 -0.00285 -0.00127 -3.13893 3.13448 -0.00318 0.00259 3.13846 -3.13313 0.00275 0.00397 3.13897 -3.13335 0.00166 -0.00095 -3.13683 3.13573 -0.00015 -0.00279 -3.13779 3.13486 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.007940 0.002067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.500443e-08 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 2 3 4 5 6 8 7 9 16 17 10 18 11 19 12 20 13 21 14 22 15 23 14 24 15 25 26 27 28 29 2.235 1.8986 1.8998 1.8855 1.4227 1.4217 1.4209 1.4224 1.3606 1.1008 1.4124 1.0968 1.413 1.0963 1.4141 1.0968 1.414 1.0976 1.4151 1.0958 1.4147 1.0958 1.4136 1.0959 1.4139 1.0959 1.096 1.096 1.0982 1.0977 -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 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 1 1 1 3 3 4 2 2 6 2 2 7 2 2 16 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 5 5 28 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 6 8 8 7 9 9 16 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 28 29 29 107.002 106.6539 105.5637 112.576 112.4384 112.0419 120.7208 120.629 118.6499 121.5337 119.7606 118.6812 124.4701 116.6799 118.8501 120.7292 119.8693 119.3934 120.6708 119.7121 119.6074 120.6692 119.9043 119.426 120.707 119.9702 119.322 120.0416 119.8677 120.0898 120.1149 119.8069 120.0777 120.081 119.8128 120.1056 120.0177 119.8421 120.1398 119.8285 120.0754 120.0953 119.8078 120.1134 120.0778 121.6852 122.0217 116.293 -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 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 17 17 3 3 18 18 4 4 19 19 3 3 20 20 4 4 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 16 17 16 17 16 17 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 28 29 28 29 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 56.4827 -123.7022 173.3347 -6.8503 -58.9736 120.8415 33.5661 -148.2568 -83.4929 94.6841 148.6063 -33.2167 -125.1896 54.8701 -8.8677 171.192 119.1063 -60.834 179.6274 -1.4149 -0.1912 178.7664 -179.533 0.7452 0.2859 -179.436 178.0288 -3.1089 -0.1674 178.695 -177.9935 2.3403 0.2354 -179.4308 -179.6661 0.4417 0.2731 -179.6192 -0.0222 179.6406 -178.9847 0.6781 -0.0612 179.6921 -178.9248 0.8286 -0.1674 -179.8858 179.5557 -0.1626 -0.0747 -179.8468 179.5936 -0.1785 0.1449 179.8195 -179.5171 0.1574 0.2251 179.8474 -179.5276 0.0947 -0.0508 -179.7253 179.6667 -0.0078 -0.1574 -179.7799 179.6139 -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 0 231.6882999999999 AuxInfo=1/0/N:16,5,14,15,10,12,11,13,6,8,7,9,3,4,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.043670 0.000000 3.138406 1.863404 0.000000 3.137893 1.855158 2.971195 0.000000 3.022334 1.800533 3.110519 3.108309 0.000000 3.301577 2.831612 1.394919 3.753755 4.273946 0.000000 3.532878 2.831549 3.459706 1.399023 4.380911 3.764047 0.000000 4.419830 2.831174 1.394695 3.753356 3.519810 2.415897 4.384070 0.000000 4.249422 2.831247 4.036361 1.398815 3.398104 5.016406 2.415794 4.483933 0.000000 4.651794 4.136235 2.416076 4.961284 5.438097 1.394970 4.859892 2.789719 6.152307 0.000000 4.821654 4.136258 4.743390 2.423277 5.524708 5.023713 1.395016 5.503501 2.789689 5.980456 0.000000 5.502118 4.135907 2.415934 4.961029 4.867694 2.789742 5.354584 1.394926 5.726489 2.415962 6.388913 0.000000 5.368781 4.135912 5.178932 2.423049 4.782798 6.019413 2.789673 5.583251 1.394846 7.070899 2.415970 6.703579 0.000000 5.596830 4.653106 2.789702 5.465696 5.682064 2.415968 5.556010 2.415977 6.454754 1.394785 6.599615 1.394868 7.372150 0.000000 5.605155 4.653073 5.470272 2.797915 5.688754 6.022332 2.415896 6.021881 2.415889 6.996671 1.394736 6.996392 1.394877 7.435899 0.000000 3.766399 2.794355 3.514177 4.338173 1.336874 4.623961 5.557421 3.634005 4.654446 5.591974 6.757777 4.805596 6.036884 5.667958 6.960227 0.000000 3.564052 2.484906 4.029888 3.236278 1.085280 5.201960 4.579985 4.409440 3.126319 6.409787 5.541783 5.785087 4.416667 6.654893 5.474946 2.080774 0.000000 2.799381 2.994579 2.181238 3.804219 4.560611 1.086182 3.590373 3.416861 5.174221 2.126169 4.851145 3.875047 6.116784 3.382033 5.982802 5.037195 5.413244 0.000000 3.244217 2.982881 3.257151 2.176232 4.720778 3.155729 1.087568 4.362496 3.413958 4.210976 2.134703 5.177458 3.876799 5.114202 3.388139 5.773965 5.105476 2.772854 0.000000 4.817411 2.977665 2.172646 3.793058 3.178793 3.412406 4.680788 1.087542 4.194738 3.876917 5.706431 2.137380 5.314853 3.390007 5.977507 3.247926 3.931914 4.337336 4.892731 0.000000 4.536483 2.985400 4.285512 2.177411 2.931100 5.449329 3.414598 4.538960 1.087069 6.577392 3.876220 5.845437 2.132160 6.745210 3.386386 4.100977 2.447779 5.711126 4.336069 4.021858 0.000000 5.165126 4.986085 3.400527 5.736901 6.362679 2.154545 5.433616 3.875820 6.996799 1.086106 6.487037 3.400000 7.842985 2.153746 7.620612 6.521630 7.330088 2.438632 4.628433 4.962980 7.502291 0.000000 5.429537 4.985955 5.397110 3.406910 6.490072 5.429438 2.154478 6.202090 3.875837 6.258398 1.086147 6.939495 3.400174 6.964570 2.153944 7.695750 6.563023 5.146325 2.450303 6.527125 4.962320 6.604486 0.000000 6.482977 4.985486 3.400271 5.737081 5.479325 3.875834 6.206542 2.154388 6.322024 3.400060 7.147254 1.086093 7.247652 2.153941 7.621350 5.289545 6.338506 4.961057 6.129328 2.454471 6.333934 4.296670 7.721725 0.000000 6.277239 4.985617 6.067219 3.406723 5.340751 7.002231 3.875803 6.326971 2.154446 8.029410 3.400039 7.447936 1.086131 8.227408 2.153906 6.543920 4.811559 7.153510 4.962888 5.909290 2.447077 8.841367 4.296836 7.885442 0.000000 6.625412 5.739138 3.875734 6.501660 6.730521 3.400147 6.513789 3.400158 7.466207 2.153962 7.480027 2.154046 8.322544 1.086032 8.328647 6.636214 7.708274 4.271785 6.034126 4.282213 7.763063 2.480342 7.761830 2.480633 9.160249 0.000000 6.633967 5.739048 6.506060 3.883890 6.737251 7.006681 3.400035 7.006143 3.400008 7.913069 2.153850 7.912714 2.153992 8.329103 1.085975 8.010043 6.462382 6.948921 4.279605 6.944812 4.277369 8.488606 2.480571 8.489356 2.480494 9.170479 0.000000 4.662145 3.785286 4.576801 5.179849 2.101198 5.702563 6.467658 4.562680 5.279678 6.630479 7.598309 5.679814 6.616321 6.620645 7.661880 1.085494 2.389426 6.113857 6.764080 4.024349 4.554161 7.563560 8.577352 6.031627 6.982056 7.547084 8.677166 0.000000 3.856024 3.017439 3.172327 4.743924 2.130477 4.122468 5.816957 3.215465 5.281925 4.919578 7.100406 4.188709 6.668957 4.947419 7.465401 1.084977 3.070481 4.621018 5.859144 3.046491 4.867955 5.816391 7.962076 4.688166 7.268414 5.856940 8.534998 1.852266 0.000000 0.5560679 0.3310830 0.2834705 -9.90677 -9.90655 -9.90566 -9.90554 -9.90511 -9.90478 -9.90407 -9.90365 -9.89814 -9.89719 -9.89696 -9.15796 -6.97997 -6.97119 -6.97093 -5.09658 -3.51037 -3.50466 -3.50442 -0.78899 -0.78515 -0.75607 -0.70731 -0.68478 -0.68394 -0.68275 -0.67818 -0.56384 -0.55318 -0.54893 -0.54239 -0.53315 -0.48831 -0.47163 -0.44782 -0.41908 -0.41110 -0.40608 -0.40394 -0.40072 -0.38309 -0.37864 -0.37343 -0.35852 -0.35614 -0.33621 -0.33211 -0.31388 -0.30604 -0.30517 -0.29807 -0.28914 -0.26922 -0.25125 -0.24849 -0.23759 -0.23357 -0.23128 -0.22440 -0.06727 -0.04987 -0.04021 -0.03628 -0.03552 0.05119 0.06069 0.06729 0.08667 0.10134 0.10663 0.11585 0.12567 0.12998 0.13517 0.13835 0.13983 0.14222 0.14959 0.16023 0.17031 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74379 1.22409 0.97375 1.01157 1.06280 0.97202 1.80030 1.80002 1.78991 0.22723 0.22753 0.22782 0.89464 0.88804 0.76449 0.93792 0.94443 0.77887 0.74957 1.22049 0.89670 1.08249 0.85295 0.24658 1.97816 1.97950 1.96998 0.00788 0.00696 0.01016 0.49284 0.51063 0.41923 0.19459 0.20673 0.10252 1.17430 0.81398 0.73054 0.58443 0.87796 0.85472 0.91038 0.10621 0.14625 -0.08723 1.17431 0.81393 0.72960 0.59889 0.90912 0.88845 0.84365 0.05689 0.02352 0.06439 1.17433 0.81404 0.74058 0.62059 0.94307 0.93809 0.78399 0.06221 0.16073 0.25540 1.17437 0.81400 0.75555 0.52324 0.85486 0.83303 0.94062 0.08547 0.08275 0.21597 1.17437 0.81398 0.75585 0.52776 0.89413 0.87763 0.85280 0.09304 0.05125 0.22268 1.17436 0.81397 0.75320 0.53859 0.85653 0.84593 0.92677 0.10395 0.17631 0.14183 1.17437 0.81398 0.75332 0.53868 0.88159 0.89475 0.84958 0.04974 0.21449 0.17688 1.17438 0.81408 0.75570 0.51271 0.85871 0.84215 0.92334 0.11172 0.18749 0.06590 1.17438 0.81408 0.75565 0.51250 0.88370 0.89515 0.84567 0.03815 0.18639 0.13777 1.17438 0.81409 0.75551 0.51080 0.85956 0.83384 0.93165 0.11801 0.10499 0.14124 1.17438 0.81409 0.75574 0.50667 0.89316 0.88016 0.85173 0.12548 0.04502 0.19109 1.17439 0.81411 0.75697 0.52167 0.86748 0.84167 0.91283 0.18600 0.17663 -0.01416 1.17439 0.81411 0.75716 0.52307 0.89897 0.88333 0.83905 0.15696 0.08507 0.10361 1.17447 0.81413 0.76079 0.60021 0.95287 0.91240 0.73891 0.17270 0.16533 0.21335 0.51581 0.25282 0.51947 0.22340 0.52124 0.23569 0.52145 0.23586 0.52290 0.24689 0.52082 0.24440 0.52048 0.24450 0.52083 0.24535 0.52076 0.24609 0.52059 0.24380 0.52052 0.24345 0.51825 0.25889 0.51776 0.24162 -0.0801 -0.6207 -2.6356 2.7089 -97.9776 -100.6474 -109.5732 0.6952 -1.4572 -10.5018 4.7552 2.0853 -6.8405 0.6952 -1.4572 -10.5018 15.0465 -45.4363 -74.6170 -0.8558 -50.8381 -43.5841 -7.2413 -35.5041 -26.1253 -3.7823 -3203.4374 -1583.3525 -1014.9055 16.2717 -47.7743 -19.1380 -139.4204 10.1140 -98.0641 -736.5513 -686.1316 -458.2259 -34.1698 8.5885 24.6709 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 0 231.6882999999999 AuxInfo=1/0/N:16,5,14,15,10,12,11,13,6,8,7,9,3,4,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235032 0.000000 3.328925 1.898616 0.000000 3.322441 1.899844 3.159702 0.000000 3.288172 1.885542 3.145290 3.139012 0.000000 3.732126 2.896337 1.422729 4.482202 3.677727 0.000000 3.537178 2.907253 3.927919 1.420920 4.400163 5.217185 0.000000 4.438671 2.894196 1.421694 3.398595 4.230023 2.446416 3.972558 0.000000 4.598461 2.883611 4.009029 1.422363 3.456524 5.342973 2.445831 4.039530 0.000000 5.021356 4.219043 2.464266 5.618358 4.994618 1.412395 6.258053 2.826279 6.405777 0.000000 4.889330 4.226495 5.173116 2.462525 5.548422 6.519142 1.413027 4.963372 2.824543 7.474983 0.000000 5.568497 4.218620 2.464134 4.799399 5.414889 2.825338 5.266659 1.414127 5.367233 2.447617 6.166246 0.000000 5.706249 4.211652 5.235763 2.465046 4.835536 6.621047 2.826529 5.017471 1.413974 7.599627 2.447295 6.252434 0.000000 5.812925 4.746431 2.847834 5.750029 5.733208 2.449213 6.280994 2.449877 6.417581 1.415118 7.325672 1.413594 7.443332 0.000000 5.828059 4.746844 5.724942 2.847649 5.729726 7.129991 2.450298 5.416949 2.449263 8.074359 1.414698 6.611202 1.413939 7.852126 0.000000 4.390287 2.882807 3.445921 4.198635 1.360619 3.657463 5.532348 4.458317 4.297376 4.766257 6.647401 5.405406 5.661867 5.536904 6.704350 0.000000 3.470333 2.575035 4.134742 3.456230 1.100765 4.678153 4.615666 5.205296 3.676681 6.031271 5.664091 6.449634 4.930443 6.801828 5.798499 2.123282 0.000000 3.405813 3.016914 2.186619 4.830867 3.437692 1.096771 5.600945 3.443746 5.735248 2.172176 6.971999 3.921962 7.081373 3.438850 7.617886 3.416284 4.321518 0.000000 3.005806 3.032967 3.899552 2.182923 4.704794 5.022619 1.096325 4.073868 3.441781 6.038558 2.174693 5.277337 3.922705 6.148745 3.440641 5.866719 4.942377 5.340195 0.000000 4.682600 3.014229 2.186048 2.853319 4.423693 3.444188 3.323029 1.096750 3.331864 3.922969 4.103700 2.174068 4.111039 3.439355 4.446986 4.816060 5.284807 4.356602 3.634392 0.000000 4.946338 2.996676 4.042110 2.188040 2.997526 5.251712 3.444519 4.183911 1.097572 6.305130 3.922045 5.447817 2.173478 6.389255 3.439053 3.583893 3.261711 5.589460 4.355178 3.641990 0.000000 5.620865 5.072674 3.454349 6.603229 5.654562 2.176496 7.244776 3.922053 7.410201 1.095797 8.499718 3.441570 8.641737 2.181335 9.130774 5.303847 6.652881 2.496431 6.957809 5.018732 7.258768 0.000000 5.405892 5.083448 5.932931 3.452213 6.508148 7.224725 2.176402 5.672231 3.920311 8.119801 1.095787 6.776687 3.441292 7.926269 2.180818 7.644301 6.598080 7.679488 2.499402 4.835802 5.017805 9.124824 0.000000 6.472416 5.071541 3.453893 5.332681 6.303482 3.921187 5.673248 2.177516 5.759682 3.441984 6.365810 1.095860 6.442731 2.180184 6.721980 6.298007 7.315969 5.017791 5.754204 2.497791 5.896576 4.349123 6.907710 0.000000 6.678266 5.060683 6.028549 3.454930 5.403052 7.386268 3.922376 5.754799 2.177694 8.321413 3.441904 6.914080 1.095861 8.117179 2.180861 6.071678 5.451387 7.854133 5.018528 4.845540 2.496797 9.357406 4.349197 7.031755 0.000000 6.844049 5.842480 3.943879 6.802000 6.785629 3.442475 7.280818 3.443389 7.428325 2.181388 8.266415 2.180229 8.396705 1.096048 8.780220 6.498067 7.862761 4.342673 7.128353 4.343480 7.387918 2.513778 8.818473 2.512875 9.032966 0.000000 6.863264 5.842816 6.773493 3.943670 6.781749 8.185669 3.443617 6.366442 3.442817 9.081905 2.181397 7.484176 2.180331 8.775530 1.096024 7.732213 6.802827 8.701438 4.345079 5.347220 4.342990 10.149899 2.513768 7.482242 2.513482 9.659786 0.000000 5.233477 3.901650 4.534802 5.098708 2.151063 4.635640 6.450988 5.522402 5.031093 5.669053 7.502720 6.414590 6.324207 6.479788 7.451249 1.098213 2.468779 4.282060 6.826878 5.857299 4.199296 6.090576 8.518883 7.285599 6.603173 7.387603 8.438365 0.000000 4.728610 3.073798 2.980455 4.459637 2.154060 3.024344 5.760820 3.868873 4.602411 3.926134 6.893187 4.607972 5.959608 4.633650 6.979448 1.097662 3.116057 2.980034 6.058282 4.381048 3.917120 4.461791 7.874857 5.498254 6.377643 5.536627 8.008558 1.865177 0.000000 0.5644133 0.3001952 0.2617279 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 41989 LenC2= 7692 LenP2D= 24431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.08D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1289.53488470857 -1289.63770338264 -0.102818674069 -1289.82816424087 -0.190460858231 -1289.81919711535 0.008967125519 -1289.83906110371 -0.019863988364 -1289.84129623234 -0.002235128628 -1289.84131058993 -0.000014357591 -1289.84132375726 -0.000013167331 -1289.84128927052 0.000034486742 -1289.84128974274 -0.000000472217 -1289.84128969516 0.000000047574 -1289.84128989106 -0.000000195897 -1289.84128990363 -0.000000012565 -1289.84128990403 -0.000000000404 -1289.84128990411 -0.000000000081 -1289.84128990415 -0.000000000040 -1289.84128990 16 1.285919618688e+03 -5.502439783983e+03 1.694121263721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15054162e-02 -2.44201987e-01 -1.03693933e+00 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 17 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000256170 0.008437237 0.064652258 -0.001430407 -0.029594244 -0.026987695 0.007229829 0.016355886 0.006129126 -0.002453390 0.012031488 -0.001135209 0.013410352 0.007396877 -0.016580640 -0.003449548 -0.009836845 0.009362777 -0.001905351 -0.008114712 0.006511648 -0.002513406 0.001644037 -0.012456253 0.003775101 0.005246165 -0.006842777 -0.004219820 -0.007647561 0.006777626 0.000561082 -0.008904040 0.006006563 -0.004551282 -0.001218125 -0.011333906 0.008459790 0.002156760 -0.008432036 -0.010302309 -0.007615256 -0.002643211 0.010978017 -0.005652386 -0.003427094 -0.010955137 0.011085410 -0.005182940 0.008751676 0.006941780 -0.001958737 0.004084673 0.005015359 0.005659803 -0.005440709 0.000213144 0.003972345 0.003542627 0.005138402 -0.003189444 -0.003144481 0.006359947 -0.002128350 -0.002522463 -0.003891052 0.004930915 0.001041518 -0.005569298 0.003419507 -0.002660556 -0.000208494 -0.006277200 0.004518537 0.002103115 -0.004643023 -0.005518228 -0.004038399 -0.001435540 0.005843133 -0.003585489 -0.001279908 -0.003214671 0.008856257 -0.001871054 -0.007658405 -0.003105964 0.000382448 0.064652258 0.010378368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1289.86883937683 -1289.86887720075 -0.000037823923 -1289.86887720328 -0.000000002526 -1289.86887732732 -0.000000124043 -1289.86887736269 -0.000000035374 -1289.86887736597 -0.000000003281 -1289.86887736598 -0.000000000012 -1289.86887736601 -0.000000000025 -1289.86887737 8 1.284603075692e+03 -5.431797529767e+03 1.659515349624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.668969 -65.489111 -9.918158 -9.917477 -9.916540 -9.916332 -9.915753 -9.915483 -9.915062 -9.914330 -9.913970 -9.913945 -9.913810 -9.911707 -9.911249 -9.907800 -9.148270 -6.971005 -6.961828 -6.961657 -5.108813 -3.522624 -3.517511 -3.517453 -0.781845 -0.779410 -0.723142 -0.698464 -0.683122 -0.681316 -0.680223 -0.677332 -0.561272 -0.550989 -0.550159 -0.542696 -0.528760 -0.485406 -0.469192 -0.442612 -0.416974 -0.409288 -0.406548 -0.404964 -0.399875 -0.380277 -0.380034 -0.372828 -0.360658 -0.343159 -0.332470 -0.330765 -0.310539 -0.307563 -0.304602 -0.290141 -0.285630 -0.258827 -0.252882 -0.247194 -0.236292 -0.234388 -0.233131 -0.232206 -0.070630 -0.057262 -0.055565 -0.048054 -0.041906 0.011975 0.051351 0.064777 0.069140 0.091238 0.098698 0.108775 0.116539 0.123235 0.124471 0.129475 0.135163 0.138594 0.140364 0.143084 0.152321 0.160622 0.168134 0.191977 0.203757 0.207367 0.211986 0.230016 0.244270 0.247525 0.250647 0.256902 0.264229 0.269619 0.277213 0.283306 0.285620 0.294774 0.306307 0.310693 0.325741 0.331920 0.341137 0.345223 0.355196 0.358003 0.362571 0.365976 0.366978 0.371594 0.384801 0.386566 0.396053 0.400345 0.414923 0.418906 0.423068 0.425493 0.436352 0.439670 0.448289 0.453093 0.464938 0.476742 0.494344 0.507185 0.525763 0.530772 0.552782 0.557681 0.588164 0.595516 0.603653 0.606954 0.614763 0.628179 0.650983 0.652762 0.657945 0.690166 0.709342 0.725050 0.736715 0.759303 0.774797 0.782009 0.802346 0.822325 0.843212 0.884920 0.900605 0.904036 0.927986 0.933850 0.946308 0.962950 0.986647 1.006743 1.020921 1.028477 1.057284 1.110858 1.116104 1.120292 1.153418 1.169697 1.190835 1.244484 1.265690 1.287333 1.315527 1.355887 1.475095 1.492516 4.915034 5.023461 5.119661 5.614804 5.932187 5.944094 5.959463 8.731068 22.325335 22.342695 22.428638 22.539976 22.540374 22.543312 22.556994 22.640209 22.648091 22.665026 22.669519 22.671132 22.768561 22.771187 142.969304 217.611180 137.016992 92.155241 15.956937 15.955252 15.956024 15.956083 15.955229 15.955017 15.955862 15.955118 15.955772 15.955967 15.955898 15.955241 15.955109 15.955675 21.397541 20.481902 20.495226 20.495522 13.058634 12.093513 12.095674 12.095870 1.483397 1.488997 2.741744 1.771607 1.634447 1.619117 1.651571 1.635231 1.544066 1.454192 1.471932 1.501156 1.407152 1.125419 0.973269 1.309100 1.204993 1.334950 1.371010 1.347997 1.327985 1.188813 1.187222 1.225099 1.298899 1.490247 0.966331 1.071607 1.519659 1.356604 1.571526 1.478186 1.599979 1.408879 2.038106 1.860483 1.194525 1.212099 1.252141 1.216501 1.583829 1.306421 1.368164 1.357628 1.419922 2.264038 1.447450 1.368013 1.583722 1.556588 1.436879 1.242292 1.431330 1.206002 1.157805 1.163054 1.218206 1.228031 1.235486 1.492361 1.338272 1.378205 1.380733 0.885449 0.990842 0.908277 0.914563 1.040126 1.249824 1.222721 1.320744 1.314951 1.348929 1.291276 1.350762 1.334019 1.344735 1.300750 1.340267 1.541752 1.389444 1.473432 1.463214 1.698477 1.593145 1.926466 1.716712 1.741025 2.095201 1.579936 1.526552 1.683879 1.552116 1.623042 1.893530 2.276596 2.044843 2.424881 2.407612 2.490013 1.627538 1.683709 1.685358 1.816600 1.907712 1.905908 2.280277 2.317246 2.228723 1.920737 2.272704 2.245104 2.261064 2.810586 3.092717 2.543436 2.030119 1.998785 2.122200 2.453869 2.848955 2.676935 2.746434 2.966149 2.448860 2.803141 2.663282 2.914845 2.810285 3.070811 2.954726 2.943909 3.037641 3.061259 2.973677 3.010319 2.987860 3.033406 3.026429 3.055746 3.000763 2.678654 2.604912 2.643298 2.611711 2.583783 2.592845 2.678399 2.694090 2.744665 2.696459 2.793009 2.901216 2.889434 9.930801 9.705849 9.752453 21.945680 16.515432 16.523576 16.577769 34.774702 57.406607 57.406953 57.391234 57.406714 57.406606 57.406989 57.406091 57.391848 57.394116 57.397115 57.397386 57.396137 57.380786 57.381089 369.909815 561.775298 1.284603075692D+03 PT5470.400S 2017-06-15T13:04:35.000+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 Cl Si C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.269229 1.072043 -0.111563 -0.102746 -0.493023 -0.279864 -0.263510 -0.331451 -0.347378 -0.246173 -0.243437 -0.244062 -0.237520 -0.237604 -0.235721 -0.505151 0.231371 0.257129 0.243072 0.242692 0.230216 0.234781 0.235020 0.233820 0.233155 0.235617 0.236029 0.222859 0.240625 0.00000 -9.91633 -9.91575 -9.91548 -9.91506 -9.91433 -9.91397 -9.91394 -9.91381 -9.91171 -9.91125 -9.90780 -9.14827 -6.97101 -6.96183 -6.96166 -5.10881 -3.52262 -3.51751 -3.51745 -0.78185 -0.77941 -0.72314 -0.69846 -0.68312 -0.68132 -0.68022 -0.67733 -0.56127 -0.55099 -0.55016 -0.54270 -0.52876 -0.48541 -0.46919 -0.44261 -0.41697 -0.40929 -0.40655 -0.40496 -0.39988 -0.38028 -0.38003 -0.37283 -0.36066 -0.34316 -0.33247 -0.33077 -0.31054 -0.30756 -0.30460 -0.29014 -0.28563 -0.25883 -0.25288 -0.24719 -0.23629 -0.23439 -0.23313 -0.23221 -0.07063 -0.05726 -0.05556 -0.04805 -0.04191 0.01198 0.05135 0.06478 0.06914 0.09124 0.09870 0.10877 0.11654 0.12323 0.12447 0.12947 0.13516 0.13859 0.14036 0.14308 0.15232 0.16062 0.16813 0.19198 0.20376 0.20737 0.21199 0.23002 0.24427 0.24753 0.25065 0.25690 0.26423 0.26962 0.27721 0.28331 0.28562 0.29477 0.30631 0.31069 0.32574 0.33192 0.34114 0.34522 0.35520 0.35800 0.36257 0.36598 0.36698 0.37159 0.38480 0.38657 0.39605 0.40035 0.41492 0.41891 0.42307 0.42549 0.43635 0.43967 0.44829 0.45309 0.46494 0.47674 0.49434 0.50719 0.52576 0.53077 0.55278 0.55768 0.58816 0.59552 0.60365 0.60695 0.61476 0.62818 0.65098 0.65276 0.65795 0.69017 0.70934 0.72505 0.73672 0.75930 0.77480 0.78201 0.80235 0.82232 0.84321 0.88492 0.90061 0.90404 0.92799 0.93385 0.94631 0.96295 0.98665 1.00674 1.02092 1.02848 1.05728 1.11086 1.11610 1.12029 1.15342 1.16970 1.19084 1.24448 1.26569 1.28733 1.31553 1.35589 1.47510 1.49252 4.91503 5.02346 5.11966 5.61480 5.93219 5.94409 5.95946 8.73107 22.32533 22.34270 22.42864 22.53998 22.54037 22.54331 22.55699 22.64021 22.64809 22.66503 22.66952 22.67113 22.76856 22.77119 142.96930 217.61118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.66897 -65.48911 -9.91816 -9.91748 -9.91654 -9.91633 -9.91575 -9.91548 -9.91506 -9.91433 -9.91397 -9.91394 -9.91381 -9.91171 -9.91125 -9.90780 -9.14827 -6.97101 -6.96183 -6.96166 -5.10881 -3.52262 -3.51751 -3.51745 -0.78185 -0.77941 -0.72314 -0.69846 -0.68312 -0.68132 -0.68022 -0.67733 -0.56127 -0.55099 -0.55016 -0.54270 -0.52876 -0.48541 -0.46919 -0.44261 -0.41697 -0.40929 -0.40655 -0.40496 -0.39988 -0.38028 -0.38003 -0.37283 -0.36066 -0.34316 -0.33247 -0.33077 -0.31054 -0.30756 -0.30460 -0.29014 -0.28563 -0.25883 -0.25288 -0.24719 -0.23629 -0.23439 -0.23313 -0.23221 -0.07063 -0.05726 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-0.22554 0.57238 -0.79359 -0.02070 0.33308 0.86177 -0.77838 -0.17725 -0.08041 1.05047 -0.82238 0.01966 0.37214 0.78170 0.80570 -0.98574 -0.32082 -0.54102 0.19719 -0.23843 -0.21374 -0.14505 0.38143 -0.22204 -0.25608 0.42385 0.11626 -0.34278 -0.94300 0.09797 -0.20898 -0.24589 -0.14442 0.36703 0.26756 -0.10934 -0.12599 -0.14092 0.03635 -0.25452 0.58872 -0.26371 0.20536 1.52649 -0.41671 2.48588 -0.49856 -0.28728 -1.77446 -0.22660 -1.49699 0.20485 0.40396 -0.08905 0.28539 -0.16549 0.08172 0.02641 0.01492 -0.01051 0.08070 -0.01899 -0.03033 -0.01589 0.02988 0.01326 -0.00274 -0.02152 -0.01063 0.00584 0.05080 0.04017 0.00770 0.00732 0.03298 0.01735 0.01614 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22406 0.97394 1.01228 1.06869 0.95538 1.80031 1.80016 1.78754 0.22798 0.22812 0.22897 0.88609 0.88268 0.72117 0.97623 0.98172 0.79337 0.74960 1.22046 0.89756 1.08269 0.84300 0.34095 1.97697 1.97715 1.96669 0.00862 0.00852 0.01285 0.48027 0.48116 0.35790 0.18009 0.18833 0.16942 1.17439 0.81401 0.72956 0.63314 0.92015 0.84577 0.83434 -0.00682 0.12011 0.10549 1.17439 0.81404 0.73043 0.62617 0.88306 0.85525 0.86290 0.12527 0.07100 0.04168 1.17445 0.81414 0.74216 0.63437 0.87329 0.93626 0.79135 0.11910 0.16208 0.19406 1.17442 0.81401 0.75471 0.55792 0.90608 0.84736 0.84489 -0.03772 0.21243 0.22126 1.17443 0.81402 0.75598 0.54753 0.86229 0.84733 0.88752 0.05195 0.11643 0.22009 1.17443 0.81402 0.75644 0.54982 0.93932 0.82755 0.82871 0.15615 0.10565 0.14344 1.17442 0.81403 0.75461 0.55159 0.86491 0.86975 0.86356 0.08115 0.21829 0.11020 1.17442 0.81413 0.75530 0.52681 0.93211 0.83554 0.83511 0.14293 0.09597 0.12278 1.17442 0.81413 0.75569 0.52581 0.86773 0.86771 0.86622 0.09794 0.18920 0.07067 1.17442 0.81413 0.75572 0.52128 0.90850 0.84941 0.84421 -0.03824 0.19778 0.19910 1.17442 0.81413 0.75509 0.52527 0.86630 0.85592 0.88015 0.08547 0.09103 0.18243 1.17444 0.81415 0.75734 0.53951 0.92862 0.83825 0.82922 0.08271 0.14135 0.12193 1.17444 0.81414 0.75701 0.54073 0.88048 0.85205 0.86404 0.17317 0.09708 0.07730 1.17452 0.81421 0.76162 0.60312 0.86695 0.94037 0.77380 0.18125 0.15950 0.22677 0.50820 0.25844 0.51585 0.23311 0.51409 0.23056 0.51503 0.23351 0.51577 0.24398 0.51562 0.25280 0.51549 0.25268 0.51557 0.25376 0.51568 0.25379 0.51567 0.25267 0.51562 0.25289 0.51204 0.26405 0.51219 0.24839 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 Cl Si C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.292510 1.057776 -0.170131 -0.184195 -0.441260 -0.295352 -0.277568 -0.295539 -0.302521 -0.235111 -0.229527 -0.226318 -0.230198 -0.227529 -0.230451 -0.502108 0.233368 0.251031 0.255351 0.251455 0.240255 0.231573 0.231830 0.230667 0.230535 0.231664 0.231485 0.223911 0.239417 0.00000 -1.32161973e-01 -2.66198370e-03 -1.38338237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3359 -0.0068 -3.5162 3.5322 -93.8558 -99.7733 -116.2797 -2.7162 -2.9195 -0.5997 9.4472 3.5296 -12.9768 -2.7162 -2.9195 -0.5997 -23.9631 -0.3437 -122.4725 1.0352 -36.0780 -43.6910 6.9014 -15.2368 -35.9474 -13.9994 -3412.5957 -1271.1057 -1368.4963 -37.5077 -6.8600 -15.9917 -156.3804 75.9717 -184.6212 -798.8810 -805.1753 -435.6826 -27.5788 82.9714 13.1365 0 -1289.8688774 7.906E-9 1.204E-5 7.0237355,2.6241882,-9.6479237,-2.0194325,-2.1705709,-0.4458658 C01 [X(C14H13Cl1Si1)] -0.132162 -0.002662 -1.3833824 @ -0.000009086 0.000002599 0.000003562 0.000004591 -0.000036452 0.000010455 0.000025622 -0.000034095 -0.000033664 -0.000002927 0.000006225 0.000024687 -0.000013872 0.000020379 -0.000032823 -0.000024098 0.000019025 0.000013392 -0.000005973 0.000000512 -0.000006463 -0.000008362 0.000024881 0.000018319 -0.000001730 0.000000651 -0.000013634 0.000005214 -0.000007204 -0.000014244 0.000004224 -0.000005746 0.000001347 0.000001451 -0.000004028 -0.000012184 -0.000001305 0.000005633 0.000009045 -0.000004817 0.000008242 -0.000006145 0.000001043 -0.000005084 0.000007913 -0.000000258 0.000013761 0.000032004 0.000009992 -0.000011999 0.000015058 0.000002428 -0.000004793 -0.000001892 -0.000004529 -0.000001873 0.000004449 0.000002509 -0.000000307 -0.000009247 0.000006891 0.000004768 0.000009682 -0.000002682 0.000002075 -0.000007415 -0.000001621 -0.000004167 0.000001721 0.000001411 0.000004678 -0.000007691 0.000004821 0.000002272 0.000005340 0.000000577 0.000002888 -0.000012977 0.000000192 -0.000000782 0.000002168 0.000003857 -0.000000135 0.000002584 0.000006436 -0.000001922 -0.000003348 231.6882999999999 AuxInfo=1/0/N:16,5,14,15,10,12,11,13,6,8,7,9,3,4,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000087634 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13ClSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.6882999999999 0 1 AuxInfo=1/0/N:16,5,14,15,10,12,11,13,6,8,7,9,3,4,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11999.inp" -scrdir="/scratch/" chk=000087634-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 000087634 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 35 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000174 0.000051 0.084644 0.032039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.8102547548 202 460 202 64 64 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 29 29 29 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 0 231.6882999999999 AuxInfo=1/0/N:16,5,14,15,10,12,11,13,6,8,7,9,3,4,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235032 0.000000 3.328924 1.898616 0.000000 3.322440 1.899844 3.159702 0.000000 3.288172 1.885542 3.145289 3.139012 0.000000 3.732127 2.896337 1.422729 4.482202 3.677727 0.000000 3.537177 2.907254 3.927919 1.420920 4.400163 5.217186 0.000000 4.438671 2.894196 1.421694 3.398595 4.230022 2.446415 3.972558 0.000000 4.598460 2.883610 4.009029 1.422363 3.456524 5.342973 2.445831 4.039530 0.000000 5.021356 4.219043 2.464267 5.618358 4.994618 1.412395 6.258053 2.826278 6.405777 0.000000 4.889330 4.226495 5.173116 2.462525 5.548422 6.519143 1.413027 4.963372 2.824542 7.474983 0.000000 5.568497 4.218620 2.464135 4.799399 5.414889 2.825338 5.266659 1.414127 5.367233 2.447617 6.166247 0.000000 5.706249 4.211652 5.235763 2.465046 4.835536 6.621048 2.826529 5.017472 1.413974 7.599627 2.447295 6.252435 0.000000 5.812926 4.746432 2.847835 5.750029 5.733208 2.449213 6.280995 2.449877 6.417581 1.415119 7.325672 1.413594 7.443332 0.000000 5.828059 4.746844 5.724942 2.847649 5.729726 7.129992 2.450298 5.416949 2.449263 8.074359 1.414697 6.611202 1.413939 7.852126 0.000000 4.390287 2.882807 3.445920 4.198635 1.360619 3.657463 5.532348 4.458317 4.297375 4.766257 6.647401 5.405405 5.661867 5.536904 6.704350 0.000000 3.470333 2.575036 4.134742 3.456230 1.100766 4.678154 4.615666 5.205296 3.676681 6.031271 5.664091 6.449634 4.930443 6.801829 5.798500 2.123282 0.000000 3.405813 3.016914 2.186619 4.830867 3.437692 1.096771 5.600945 3.443745 5.735248 2.172176 6.971999 3.921962 7.081373 3.438850 7.617886 3.416284 4.321518 0.000000 3.005806 3.032967 3.899552 2.182923 4.704794 5.022620 1.096325 4.073868 3.441780 6.038558 2.174693 5.277337 3.922705 6.148745 3.440640 5.866719 4.942377 5.340195 0.000000 4.682600 3.014229 2.186048 2.853319 4.423693 3.444189 3.323030 1.096751 3.331864 3.922969 4.103701 2.174068 4.111039 3.439355 4.446987 4.816060 5.284808 4.356602 3.634392 0.000000 4.946338 2.996676 4.042110 2.188040 2.997527 5.251712 3.444518 4.183911 1.097571 6.305130 3.922045 5.447818 2.173478 6.389255 3.439052 3.583893 3.261712 5.589460 4.355177 3.641991 0.000000 5.620865 5.072674 3.454350 6.603229 5.654562 2.176496 7.244776 3.922052 7.410201 1.095797 8.499719 3.441569 8.641737 2.181335 9.130775 5.303847 6.652881 2.496431 6.957809 5.018732 7.258769 0.000000 5.405892 5.083448 5.932931 3.452213 6.508148 7.224725 2.176402 5.672232 3.920311 8.119801 1.095787 6.776687 3.441292 7.926269 2.180818 7.644301 6.598080 7.679489 2.499403 4.835803 5.017804 9.124825 0.000000 6.472417 5.071541 3.453894 5.332681 6.303482 3.921188 5.673248 2.177516 5.759682 3.441984 6.365811 1.095861 6.442732 2.180184 6.721980 6.298008 7.315970 5.017791 5.754204 2.497792 5.896576 4.349123 6.907711 0.000000 6.678265 5.060683 6.028549 3.454930 5.403052 7.386268 3.922376 5.754800 2.177695 8.321413 3.441904 6.914081 1.095861 8.117180 2.180861 6.071678 5.451387 7.854134 5.018528 4.845541 2.496797 9.357406 4.349197 7.031756 0.000000 6.844049 5.842479 3.943880 6.801999 6.785628 3.442475 7.280818 3.443388 7.428325 2.181388 8.266415 2.180229 8.396705 1.096048 8.780220 6.498067 7.862761 4.342673 7.128353 4.343480 7.387918 2.513778 8.818474 2.512875 9.032966 0.000000 6.863264 5.842816 6.773493 3.943670 6.781749 8.185669 3.443617 6.366443 3.442817 9.081905 2.181396 7.484176 2.180331 8.775530 1.096024 7.732212 6.802828 8.701438 4.345078 5.347220 4.342989 10.149899 2.513767 7.482242 2.513482 9.659786 0.000000 5.233477 3.901651 4.534802 5.098709 2.151063 4.635640 6.450988 5.522402 5.031092 5.669053 7.502720 6.414590 6.324207 6.479789 7.451250 1.098214 2.468780 4.282060 6.826878 5.857299 4.199296 6.090577 8.518883 7.285600 6.603173 7.387603 8.438365 0.000000 4.728610 3.073798 2.980455 4.459637 2.154059 3.024343 5.760820 3.868873 4.602411 3.926134 6.893187 4.607972 5.959608 4.633650 6.979448 1.097661 3.116057 2.980033 6.058282 4.381048 3.917121 4.461791 7.874857 5.498254 6.377643 5.536627 8.008558 1.865177 0.000000 C14H13ClSi 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 0 231.6882999999999 AuxInfo=1/0/N:16,5,14,15,10,12,11,13,6,8,7,9,3,4,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5644134 0.3001952 0.2617279 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= 8515 NPrTT= 41989 LenC2= 7692 LenP2D= 24431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.08D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1289.59201693906 -1289.66880645381 -0.076789514745 -1289.84167543485 -0.172868981038 -1289.83453928083 0.007136154015 -1289.86496303723 -0.030423756402 -1289.86865998300 -0.003696945762 -1289.86869986178 -0.000039878785 -1289.86871974130 -0.000019879521 -1289.86872150447 -0.000001763172 -1289.86879043309 -0.000068928613 -1289.86879074165 -0.000000308565 -1289.86879069962 0.000000042030 -1289.86879081624 -0.000000116620 -1289.86879082125 -0.000000005009 -1289.86879082191 -0.000000000659 -1289.86879082199 -0.000000000083 -1289.86879082199 0.000000000002 -1289.86879082 17 1.284603508285e+03 -5.431798128004e+03 1.659515574142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388066. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 3.71D+02 7.01D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 6.38D+01 1.23D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 3.40D-01 6.62D-02. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 7.76D-05 1.07D-03. 66 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 2.92D-08 2.52D-05. 10 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 5.06D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 1.10D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.508 13.440 160.880 4.742 1.599 150.611 369.411 40.101 296.353 12.272 -11.564 300.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1772.400S 2017-06-15T13:12:09.000+02:00 -100.66896 -65.48911 -9.91815 -9.91747 -9.91653 -9.91633 -9.91575 -9.91549 -9.91505 -9.91432 -9.91397 -9.91395 -9.91380 -9.91170 -9.91125 -9.90779 -9.14827 -6.97100 -6.96182 -6.96165 -5.10881 -3.52262 -3.51751 -3.51745 -0.78183 -0.77940 -0.72314 -0.69846 -0.68312 -0.68132 -0.68022 -0.67733 -0.56127 -0.55099 -0.55016 -0.54270 -0.52876 -0.48539 -0.46917 -0.44260 -0.41697 -0.40929 -0.40655 -0.40496 -0.39988 -0.38028 -0.38004 -0.37283 -0.36066 -0.34316 -0.33247 -0.33076 -0.31054 -0.30756 -0.30460 -0.29014 -0.28563 -0.25882 -0.25288 -0.24719 -0.23629 -0.23439 -0.23313 -0.23221 -0.07063 -0.05726 -0.05556 -0.04805 -0.04191 0.01198 0.05135 0.06481 0.06913 0.09124 0.09870 0.10878 0.11655 0.12324 0.12448 0.12948 0.13516 0.13860 0.14037 0.14309 0.15232 0.16062 0.16814 0.19198 0.20377 0.20737 0.21199 0.23002 0.24427 0.24753 0.25065 0.25691 0.26423 0.26963 0.27721 0.28331 0.28564 0.29478 0.30631 0.31072 0.32572 0.33192 0.34113 0.34525 0.35519 0.35800 0.36258 0.36598 0.36697 0.37160 0.38494 0.38657 0.39612 0.40035 0.41491 0.41891 0.42305 0.42549 0.43635 0.43967 0.44832 0.45311 0.46495 0.47673 0.49436 0.50718 0.52576 0.53077 0.55280 0.55769 0.58815 0.59551 0.60363 0.60696 0.61477 0.62817 0.65099 0.65266 0.65789 0.69014 0.70934 0.72504 0.73673 0.75932 0.77475 0.78194 0.80233 0.82233 0.84322 0.88492 0.90061 0.90404 0.92798 0.93384 0.94630 0.96295 0.98663 1.00675 1.02093 1.02844 1.05729 1.11087 1.11611 1.12030 1.15342 1.16970 1.19084 1.24449 1.26569 1.28734 1.31555 1.35588 1.47510 1.49251 4.91503 5.02344 5.11967 5.61480 5.93219 5.94406 5.95946 8.73106 22.32534 22.34270 22.42865 22.53998 22.54037 22.54332 22.55700 22.64022 22.64809 22.66503 22.66953 22.67114 22.76857 22.77119 142.96930 217.61119 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 Cl Si C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.292486 1.057823 -0.170138 -0.184132 -0.441203 -0.295438 -0.277550 -0.295532 -0.302529 -0.235061 -0.229583 -0.226379 -0.230215 -0.227517 -0.230389 -0.502090 0.233338 0.251042 0.255330 0.251460 0.240240 0.231551 0.231833 0.230693 0.230528 0.231660 0.231450 0.223893 0.239399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Si C C C C C C C C C C C C C C -0.292486 1.057823 -0.170138 -0.184132 -0.207864 -0.044396 -0.022220 -0.044073 -0.062289 -0.003510 0.002250 0.004314 0.000313 0.004143 0.001061 -0.038797 0.00000 1.72572284e-02 -8.88808597e-01 1.06810998e+00 2.15508415e+02 1.34398944e+01 1.60880459e+02 4.74196343e+00 1.59938485e+00 1.50611474e+02 -13.6783 -7.4760 -0.0019 0.0012 0.0020 3.4071 6.0740 23.3667 44.7659 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 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 -6.3035 22.7468 44.7437 63.1901 68.0628 97.4867 105.4731 148.8873 187.7541 196.3872 234.1005 265.1170 292.8052 351.5829 390.9468 392.8076 433.0786 451.2917 479.0872 516.1145 578.6315 613.7541 614.8877 653.1980 702.4858 704.5913 705.7429 715.1577 751.6975 753.2338 859.9949 863.4274 928.8677 929.7499 980.4379 982.5717 986.3858 986.8346 991.1569 1001.0324 1001.9181 1012.6600 1019.3554 1023.0042 1024.4416 1076.7155 1077.2556 1100.0415 1107.0740 1174.9058 1174.9531 1197.6018 1199.0106 1265.2087 1312.2400 1313.3254 1367.8516 1368.0072 1411.8669 1419.6461 1420.1691 1469.7845 1471.1841 1577.6906 1578.2392 1597.2848 1597.8415 1605.4064 3073.3608 3098.5038 3115.1463 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1.9397 2.1148 0.8591 0.8595 0.9531 0.9554 1.2260 1.4270 1.4292 5.8804 5.8724 1.4878 2.5263 2.4754 2.5701 2.5805 8.1073 8.1767 8.6959 8.6960 5.7856 5.8937 6.1761 6.2162 6.2246 6.2514 6.2478 6.3183 6.3200 6.3955 6.3952 6.4910 6.4924 6.6359 0.0676 0.0663 0.1774 0.2539 0.8195 2.1111 1.5415 1.3689 1.8990 3.3936 1.1125 1.2385 4.2479 6.6237 0.0373 0.2103 14.8258 24.1372 22.6249 103.2565 97.9823 0.3166 3.1412 24.1884 22.0359 40.6994 50.8402 113.8868 32.1440 12.7855 0.1944 0.0387 0.1592 0.1550 1.4480 1.4391 2.7450 0.7962 41.5869 0.0503 0.3915 8.0117 24.2138 1.6028 1.0027 2.1911 1.4319 22.4308 68.6832 0.1382 0.3451 8.4520 1.6899 5.1075 6.6678 4.8357 0.9005 1.0946 18.0170 19.3405 24.5649 2.2618 7.4296 0.8076 0.1074 1.6129 0.5660 3.9040 11.6621 8.2402 3.5680 1.3611 0.6343 0.1913 7.8972 4.7088 38.6881 28.6978 46.4922 17.7408 21.3799 17 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 -0.05 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.03 -0.04 0.01 0.00 0.05 -0.13 0.20 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