Gaussian 09 GINC-KIMIK2124 CBGUSER 000094170 EM64L-G09RevD.01 21-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 202.1661999999999 0 1 AuxInfo=1/0/N:9,7,10,6,13,11,12,8,14,5,2,3,4,1/CRV:7.3,9.3,11.1,13.1/rA:29SO1OO1NCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s7;s9;s1;s2s5s11;s10;s3s4s13;s6;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21295.inp" -scrdir="/scratch/" chk=000094170.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 000094170 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 13 13 13 8 11 12 14 29 14 8 12 24 7 8 15 16 9 17 18 19 10 20 21 13 22 23 12 25 26 14 27 28 1.8087 1.8048 1.2266 1.3589 0.9809 1.2231 1.4421 1.3828 1.0153 1.5301 1.5209 1.0988 1.098 1.5308 1.0965 1.0971 1.0943 1.5329 1.0964 1.0966 1.529 1.0975 1.0973 1.5075 1.093 1.0926 1.5126 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 14 8 8 12 7 7 7 8 8 15 6 6 6 9 9 17 1 1 1 5 5 6 7 7 7 10 10 20 9 9 9 13 13 22 1 1 1 12 12 25 2 2 5 10 10 10 14 14 27 3 3 4 1 3 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 11 29 12 24 24 8 15 16 15 16 16 9 17 18 17 18 18 5 6 19 6 19 19 10 20 21 20 21 21 13 22 23 22 23 23 12 25 26 25 26 26 5 11 11 14 27 28 27 28 28 4 13 13 93.9899 111.867 118.557 121.0366 120.4061 113.5305 107.9148 108.4818 110.3533 109.532 106.7868 113.3521 109.6868 109.1382 108.4238 109.1953 106.837 105.8384 110.5212 109.927 111.1841 108.1021 111.1084 111.1225 109.6857 109.5039 109.6786 109.5177 107.2498 112.4639 109.5965 109.4726 109.2107 109.451 106.4659 106.8735 110.2164 110.1637 109.4154 109.9332 110.1797 124.9383 122.9637 112.0928 113.2481 109.609 109.345 107.823 107.9153 108.7968 123.0151 111.4225 125.5531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 11 8 8 8 29 29 12 12 12 24 24 24 8 8 24 24 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 1 1 25 25 26 26 10 10 27 27 28 28 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 11 11 11 14 14 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 5 6 19 12 25 26 4 13 1 6 19 1 6 19 2 11 2 11 9 17 18 9 17 18 9 17 18 1 5 19 1 5 19 1 5 19 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 14 27 28 14 27 28 14 27 28 2 5 2 5 2 5 3 4 3 4 3 4 -14.6814 105.8007 -131.1937 14.1925 -104.6153 133.5925 -0.3952 -179.3411 11.8519 -108.1974 129.5918 -168.3637 71.587 -50.6238 177.8291 -1.3634 -1.9566 178.8509 -178.8739 59.7879 -56.9425 58.4797 -62.8584 -179.5889 -56.8665 -178.2047 65.0649 -177.6262 -60.3936 60.0579 -56.3355 60.897 -178.6515 60.9518 178.1843 -61.3642 -178.4993 60.0596 -57.3816 -56.4546 -177.8956 64.6632 59.6012 -61.8399 -179.2811 178.3911 56.7123 -59.7114 -60.1637 178.1575 61.7338 57.2814 -64.3974 179.179 179.7145 59.2714 -59.9111 -58.3875 -178.8306 61.9869 57.8046 -62.6385 178.1791 170.8718 -9.9172 -69.8011 109.4099 51.323 -129.466 176.3572 -2.5564 -62.1906 118.8958 55.1735 -123.7401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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= 7021 NPrTT= 34791 LenC2= 5967 LenP2D= 19395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.61D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00165 0.00335 0.00357 0.00384 0.00500 0.00573 0.00982 0.01279 0.02232 0.02718 0.03505 0.03547 0.03560 0.03612 0.03706 0.04424 0.04639 0.04813 0.04822 0.04841 0.04881 0.04986 0.05193 0.06262 0.07605 0.08260 0.08276 0.08304 0.08364 0.08645 0.09577 0.10895 0.11606 0.12119 0.12163 0.12226 0.12457 0.13274 0.14669 0.15921 0.15964 0.17769 0.20554 0.21834 0.21907 0.21936 0.22311 0.22697 0.23900 0.25030 0.25357 0.25466 0.25721 0.29186 0.29389 0.29533 0.29720 0.30783 0.31066 0.32124 0.33877 0.33961 0.33986 0.33999 0.34059 0.34071 0.34098 0.34142 0.34185 0.34252 0.34446 0.34529 0.35228 0.39352 0.45221 0.46808 0.50931 0.51477 0.92069 0.93703 RFO step: Lambda=-1.37780372D-08. 1 2 3 0.00139075 0.00000151 0.00000000 0.00000211 0.00000163 0.00000163 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.63779 3.56315 2.38394 2.65565 1.88202 2.36233 2.76817 2.61979 1.93238 2.92534 2.90750 2.09098 2.09490 2.92108 2.09775 2.09774 2.09097 2.91773 2.09754 2.09707 2.91049 2.09179 2.09161 2.90074 2.08082 2.08110 2.86547 2.09380 2.09337 1.61710 1.90512 2.13900 2.08673 2.05746 1.97969 1.92960 1.90401 1.89630 1.88429 1.86605 1.95926 1.92226 1.91474 1.89569 1.90694 1.86229 1.82336 1.93210 1.85790 1.98693 1.92852 1.92825 1.96768 1.90396 1.90491 1.91353 1.91396 1.85644 1.95595 1.91885 1.91960 1.90806 1.90821 1.85013 1.89039 1.92575 1.92263 1.90886 1.90688 1.90910 2.17396 2.15435 1.95488 1.97356 1.93991 1.94108 1.88036 1.88146 1.84122 2.12621 1.93558 2.22139 -0.00140 2.14437 -2.04260 -0.00355 -2.09246 2.08111 0.00017 3.14087 0.00733 -2.10237 1.99915 -3.13394 1.03955 -1.14212 3.13166 -0.01061 -0.01025 3.13066 -3.07784 1.09070 -0.95413 1.07036 -1.04428 -3.08912 -0.97693 -3.09157 1.14678 3.06758 -1.16786 1.01395 -1.06225 0.98549 -3.11588 0.95554 3.00328 -1.09809 -3.13149 1.02156 -1.00012 -1.00165 -3.13179 1.12971 1.02354 -1.10660 -3.12828 -3.14027 1.01714 -1.01376 -1.01553 -3.14130 1.11098 1.01666 -1.10912 -3.14003 3.13857 1.02107 -1.02482 -1.01267 -3.13017 1.10712 1.00556 -1.11194 3.12535 -3.13422 0.00804 -1.03475 2.10751 1.05442 -2.08650 3.12960 -0.01294 -1.00281 2.13784 0.97653 -2.16601 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 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-0.00070 0.00002 0.00000 0.00004 0.00052 0.00048 -0.00021 -0.00026 0.00079 0.00073 0.00076 0.00076 0.00071 0.00073 0.00079 0.00073 0.00076 0.00010 0.00012 0.00010 0.00008 0.00010 0.00008 0.00015 0.00017 0.00015 0.00022 0.00024 0.00022 0.00023 0.00025 0.00023 0.00025 0.00027 0.00025 0.00048 0.00046 0.00048 0.00044 0.00042 0.00045 0.00046 0.00044 0.00046 0.00039 0.00033 0.00035 0.00043 0.00037 0.00038 0.00042 0.00036 0.00037 0.00000 0.00005 -0.00008 -0.00003 -0.00002 0.00002 0.00059 0.00063 0.00061 0.00065 0.00067 0.00070 0.00005 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00004 0.00002 -0.00006 -0.00005 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00004 0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 0.00004 -0.00005 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 -0.00006 0.00009 -0.00003 0.00004 -0.00006 0.00003 0.00005 -0.00006 0.00002 -0.00016 -0.00011 -0.00017 0.00030 0.00032 0.00032 0.00006 0.00013 -0.00003 -0.00008 -0.00008 0.00016 0.00011 0.00011 0.00014 0.00027 -0.00006 0.00008 0.00018 0.00022 0.00020 0.00016 0.00020 0.00018 0.00013 0.00018 0.00016 0.00013 0.00015 0.00019 0.00015 0.00017 0.00021 0.00016 0.00018 0.00022 0.00015 0.00014 0.00013 0.00011 0.00010 0.00009 0.00011 0.00010 0.00009 0.00005 0.00006 0.00004 0.00004 0.00006 0.00004 0.00006 0.00008 0.00006 0.00039 0.00032 0.00024 0.00037 0.00030 0.00023 0.00040 0.00033 0.00025 -0.00023 -0.00037 -0.00021 -0.00034 -0.00028 -0.00042 0.00090 0.00096 0.00099 0.00106 0.00102 0.00108 0.00007 0.00001 -0.00001 0.00005 -0.00002 -0.00006 -0.00008 0.00003 0.00001 0.00008 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00008 -0.00008 0.00000 -0.00004 0.00008 0.00004 0.00002 0.00005 -0.00006 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00003 -0.00002 0.00009 0.00002 -0.00009 -0.00004 -0.00002 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00006 -0.00009 0.00008 -0.00007 0.00007 0.00005 -0.00009 0.00004 0.00040 0.00050 0.00040 -0.00007 -0.00003 -0.00002 0.00010 0.00019 -0.00075 -0.00082 -0.00078 0.00018 0.00012 0.00016 0.00066 0.00075 -0.00026 -0.00017 0.00096 0.00095 0.00095 0.00092 0.00091 0.00091 0.00093 0.00091 0.00092 0.00023 0.00026 0.00029 0.00023 0.00027 0.00029 0.00031 0.00035 0.00037 0.00037 0.00038 0.00035 0.00034 0.00035 0.00032 0.00036 0.00037 0.00034 0.00053 0.00052 0.00052 0.00049 0.00048 0.00048 0.00052 0.00052 0.00052 0.00078 0.00065 0.00059 0.00080 0.00067 0.00061 0.00081 0.00069 0.00062 -0.00023 -0.00032 -0.00028 -0.00037 -0.00030 -0.00039 0.00149 0.00159 0.00161 0.00170 0.00169 0.00178 3.63786 3.56316 2.38393 2.65570 1.88201 2.36227 2.76809 2.61982 1.93239 2.92542 2.90746 2.09097 2.09490 2.92105 2.09774 2.09776 2.09100 2.91774 2.09753 2.09706 2.91050 2.09178 2.09163 2.90069 2.08083 2.08109 2.86548 2.09376 2.09338 1.61709 1.90511 2.13905 2.08676 2.05737 1.97961 1.92960 1.90396 1.89638 1.88433 1.86606 1.95931 1.92220 1.91475 1.89570 1.90691 1.86232 1.82333 1.93213 1.85789 1.98701 1.92854 1.92815 1.96764 1.90394 1.90495 1.91355 1.91395 1.85646 1.95595 1.91887 1.91956 1.90805 1.90823 1.85014 1.89040 1.92572 1.92269 1.90884 1.90688 1.90909 2.17395 2.15437 1.95487 1.97352 1.93997 1.94099 1.88044 1.88139 1.84129 2.12626 1.93549 2.22143 -0.00099 2.14487 -2.04220 -0.00361 -2.09248 2.08108 0.00027 3.14107 0.00658 -2.10319 1.99837 -3.13376 1.03966 -1.14197 3.13232 -0.00986 -0.01051 3.13049 -3.07688 1.09165 -0.95318 1.07128 -1.04338 -3.08821 -0.97600 -3.09066 1.14769 3.06781 -1.16760 1.01424 -1.06202 0.98576 -3.11559 0.95585 3.00363 -1.09772 -3.13112 1.02193 -0.99977 -1.00131 -3.13144 1.13003 1.02389 -1.10624 -3.12795 -3.13974 1.01766 -1.01324 -1.01504 -3.14082 1.11146 1.01718 -1.10861 -3.13951 3.13935 1.02172 -1.02424 -1.01188 -3.12950 1.10773 1.00637 -1.11125 3.12598 -3.13446 0.00772 -1.03503 2.10714 1.05412 -2.08689 3.13109 -0.01135 -1.00120 2.13955 0.97821 -2.16422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.006435 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.689912e-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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 13 13 13 8 11 12 14 29 14 8 12 24 7 8 15 16 9 17 18 19 10 20 21 13 22 23 12 25 26 14 27 28 1.925 1.8855 1.2615 1.4053 0.9959 1.2501 1.4649 1.3863 1.0226 1.548 1.5386 1.1065 1.1086 1.5458 1.1101 1.1101 1.1065 1.544 1.11 1.1097 1.5402 1.1069 1.1068 1.535 1.1011 1.1013 1.5163 1.108 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 14 8 8 12 7 7 7 8 8 15 6 6 6 9 9 17 1 1 1 5 5 6 7 7 7 10 10 20 9 9 9 13 13 22 1 1 1 12 12 25 2 2 5 10 10 10 14 14 27 3 3 4 1 3 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 11 29 12 24 24 8 15 16 15 16 16 9 17 18 17 18 18 5 6 19 6 19 19 10 20 21 20 21 21 13 22 23 22 23 23 12 25 26 25 26 26 5 11 11 14 27 28 27 28 28 4 13 13 92.6528 109.1553 122.5557 119.5607 117.8835 113.4278 110.5577 109.0915 108.6501 107.9621 106.9166 112.2573 110.1375 109.7067 108.6148 109.2597 106.7015 104.471 110.7012 106.4501 113.8425 110.4959 110.4804 112.7396 109.0891 109.1435 109.6369 109.6617 106.3664 112.0677 109.942 109.9851 109.3237 109.3325 106.0046 108.3114 110.3373 110.1588 109.3697 109.2561 109.3837 124.5585 123.4352 112.0063 113.0765 111.1484 111.2159 107.737 107.8 105.4942 121.8229 110.9005 127.2765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 11 11 11 8 8 8 29 29 12 12 12 24 24 24 8 8 24 24 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 1 1 25 25 26 26 10 10 27 27 28 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 8 8 8 11 11 11 14 14 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 5 6 19 12 25 26 4 13 1 6 19 1 6 19 2 11 2 11 9 17 18 9 17 18 9 17 18 1 5 19 1 5 19 1 5 19 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 14 27 28 14 27 28 14 27 28 2 5 2 5 2 5 3 4 3 4 3 -0.08 122.8633 -117.0322 -0.2033 -119.889 119.2388 0.0096 179.9588 0.42 -120.4569 114.5428 -179.5615 59.5616 -65.4388 179.4308 -0.6081 -0.5874 179.3737 -176.3475 62.4926 -54.6679 61.3269 -59.8331 -176.9935 -55.974 -177.1339 65.7056 175.7596 -66.9134 58.0952 -60.8626 56.4644 -178.5269 54.7484 172.0754 -62.916 -179.4212 58.5308 -57.3028 -57.3905 -179.4385 64.7278 58.6443 -63.4037 -179.2374 -179.924 58.2779 -58.0843 -58.1854 -179.9835 63.6543 58.2501 -63.548 -179.9102 179.8267 58.5031 -58.7181 -58.0218 -179.3455 63.4334 57.6144 -63.7093 179.0696 -179.5778 0.4606 -59.2866 120.7517 60.4139 -119.5478 179.3128 -0.7413 -57.4565 122.4893 55.9509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1661999999999 AuxInfo=1/0/N:9,7,10,6,13,11,12,8,14,5,2,3,4,1/CRV:7.3,9.3,11.1,13.1/rA:29SO1OO1NCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s7;s9;s1;s2s5s11;s10;s3s4s13;s6;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.851683 0.000000 10.208436 10.483361 0.000000 9.404474 9.322887 2.270192 0.000000 2.602866 2.315077 8.998988 7.809001 0.000000 2.741084 4.463009 7.473313 6.720428 2.445017 0.000000 4.151702 5.008471 6.227330 5.253400 2.991735 1.530137 0.000000 1.808733 3.586051 8.768117 7.751380 1.442090 1.520949 2.552032 0.000000 5.293565 6.236735 4.918649 4.377568 4.412780 2.557667 1.530820 3.920335 0.000000 6.631593 7.060858 3.734423 2.857333 5.337601 3.907516 2.526725 5.078581 1.532875 0.000000 1.804834 2.406112 10.680389 9.820257 2.398517 3.571530 4.768675 2.642580 5.929787 7.154479 0.000000 2.666361 1.226607 10.005160 8.920366 1.382831 3.405785 4.176854 2.428662 5.461640 6.451303 1.507506 0.000000 7.837454 8.362375 2.374007 2.436266 6.739574 5.101773 3.897684 6.418840 2.545352 1.529038 8.373712 7.770620 0.000000 9.150031 9.349084 1.358881 1.223119 7.805038 6.413528 5.066623 7.618328 3.902462 2.540007 9.619193 8.867924 1.512581 0.000000 2.904028 4.264314 7.525498 6.987216 2.720082 1.098817 2.140815 2.164077 2.767161 4.173435 3.339355 3.303850 5.197805 6.567462 0.000000 2.932420 5.423952 7.574434 7.005684 3.385927 1.098000 2.147583 2.153036 2.763135 4.190571 4.171304 4.293789 5.220514 6.596026 1.763492 0.000000 4.458160 4.392644 6.345616 5.180132 2.669953 2.161921 1.096452 2.800929 2.146289 2.717795 4.671820 3.782980 4.140397 5.139117 2.486074 3.057927 0.000000 4.464074 5.503416 6.421902 5.212947 3.319236 2.155374 1.097090 2.770778 2.156707 2.755268 5.283737 4.651307 4.187443 5.190174 3.049230 2.501348 1.761436 0.000000 2.412117 4.262480 8.947924 7.771724 2.063463 2.170183 2.821535 1.094336 4.240226 5.239807 3.473274 3.183794 6.637998 7.744458 3.079577 2.511720 3.171145 2.593640 0.000000 5.410469 6.967835 5.077886 4.797648 5.003459 2.806247 2.162493 4.215648 1.096432 2.164208 6.326532 6.067419 2.791553 4.198370 3.125764 2.561669 3.056445 2.498244 4.424587 0.000000 5.369186 6.107194 5.025794 4.811684 4.579062 2.782779 2.160331 4.210359 1.096647 2.162312 5.789784 5.404847 2.766578 4.183482 2.539821 3.076759 2.502714 3.062849 4.768008 1.765761 0.000000 6.788923 6.600873 4.007405 2.807054 5.126831 4.169058 2.739121 5.172146 2.163945 1.097488 7.050578 6.164834 2.155638 2.771590 4.336988 4.699228 2.470105 3.064971 5.400021 3.069574 2.520844 0.000000 6.838665 7.425951 4.043458 2.774284 5.534383 4.198715 2.761017 5.199069 2.162204 1.097278 7.514344 6.774515 2.158559 2.770756 4.710472 4.389019 3.052843 2.534327 5.127944 2.503549 3.067157 1.758173 0.000000 3.577402 2.602620 8.597549 7.217498 1.015320 2.883546 2.894377 2.149492 4.325436 4.976631 3.351644 2.089093 6.436659 7.349872 3.252946 3.875724 2.305503 3.090896 2.450796 5.043531 4.595199 4.624090 5.099495 0.000000 2.411519 2.798537 10.548228 9.886810 3.049384 3.768807 4.984679 3.251190 5.928483 7.202917 1.092989 2.136032 8.287348 9.579409 3.218531 4.344588 4.883315 5.679947 4.229150 6.334018 5.591316 7.096865 7.706785 3.955257 0.000000 2.410547 2.698569 11.751630 10.829715 3.182817 4.585398 5.775947 3.490480 6.991158 8.194732 1.092615 2.142305 9.444153 10.670515 4.420396 5.119346 5.655925 6.200715 4.135452 7.367161 6.879757 8.068324 8.506333 4.064876 1.792306 0.000000 7.942975 8.942136 2.636819 3.103371 7.163877 5.253092 4.205660 6.628779 2.782184 2.159440 8.683116 8.230599 1.095750 2.122066 5.416065 5.139702 4.694246 4.395020 6.784437 2.579342 3.098353 3.062130 2.504326 6.961908 8.603506 9.750902 0.000000 7.897660 8.255340 2.585452 3.128590 6.844715 5.227321 4.187527 6.603869 2.783231 2.156129 8.276957 7.725368 1.095833 2.123324 5.089796 5.410273 4.327673 4.720348 6.990687 3.140591 2.553421 2.492650 3.061714 6.610641 8.052851 9.363091 1.781942 0.000000 11.052763 11.166040 0.980898 2.393436 9.721690 8.313958 7.003663 9.554783 5.772798 4.480126 11.491924 10.742649 3.249321 1.949775 8.398324 8.449847 7.052726 7.130356 9.690591 5.969240 5.922443 4.633974 4.668119 9.250141 11.387298 12.552544 3.541861 3.498711 0.000000 1.5850682 0.1584026 0.1500186 -10.04023 -10.01279 -9.97421 -9.93378 -9.91687 -9.90479 -9.90296 -9.90148 -9.90013 -7.68935 -5.71263 -5.70767 -5.69725 -1.04115 -0.97682 -0.95431 -0.88715 -0.75587 -0.75075 -0.72855 -0.68941 -0.64197 -0.59482 -0.56925 -0.56103 -0.54013 -0.53043 -0.47932 -0.45365 -0.45184 -0.44038 -0.42783 -0.41876 -0.41692 -0.40285 -0.39114 -0.38287 -0.36437 -0.35809 -0.34879 -0.34330 -0.34089 -0.32478 -0.31340 -0.30781 -0.30420 -0.29572 -0.29338 -0.28497 -0.23719 -0.23017 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74101 1.22740 0.97699 1.00841 1.07291 0.84393 1.79632 1.79681 1.80478 0.21139 0.21108 0.20972 0.67205 0.68159 0.78470 0.48148 0.52293 0.68895 1.13246 0.85924 0.97271 0.83447 1.20059 1.08431 1.11954 0.40295 0.22424 0.38615 1.13229 0.85944 0.95196 0.86758 1.01387 1.23694 1.22717 0.20002 0.45944 0.44733 1.13248 0.85921 0.97527 0.83874 1.29988 1.04492 1.05448 0.44448 0.29371 0.27330 1.15912 0.83120 0.82703 0.65973 1.05420 0.96423 1.11367 0.29220 0.08571 0.33681 1.17428 0.81412 0.72764 0.57435 0.85692 0.91590 0.90284 -0.01224 0.17738 0.14745 1.17425 0.81420 0.72403 0.60613 0.86804 0.90701 0.90425 0.05104 0.17502 0.17528 1.17429 0.81409 0.71596 0.77259 0.88838 0.77451 0.96067 0.07783 0.06540 0.33067 1.17426 0.81420 0.72428 0.61244 0.86501 0.90599 0.90446 0.04885 0.16700 0.16570 1.17425 0.81424 0.72419 0.60701 0.85301 0.91493 0.91014 0.04721 0.17058 0.16189 1.17418 0.81418 0.72335 0.78530 0.95341 0.82341 0.94714 0.24580 0.08049 0.24011 1.17453 0.81419 0.79653 0.17059 0.81956 0.90005 0.78486 0.12595 0.06080 0.13711 1.17420 0.81417 0.72825 0.62205 0.86369 0.91771 0.92486 0.07830 0.19062 0.18432 1.17461 0.81395 0.80945 0.21014 0.85891 0.80048 0.79599 0.10595 0.15166 0.12315 0.51403 0.26414 0.51532 0.26710 0.52007 0.27653 0.51885 0.27562 0.51881 0.17453 0.51851 0.28046 0.51852 0.28033 0.51639 0.26438 0.51632 0.26157 0.49027 0.17178 0.50996 0.19522 0.50829 0.19166 0.51155 0.23787 0.51143 0.23800 0.47809 0.14296 2.8105 2.6757 -0.2638 3.8895 -96.5486 -103.5983 -90.9441 -5.4848 -5.1394 1.2321 0.4818 -6.5679 6.0862 -5.4848 -5.1394 1.2321 231.7168 -24.5916 0.3861 75.9675 20.2884 -31.2727 5.9103 -13.3328 6.8258 29.0869 -6552.1040 -777.8529 -273.9547 -158.2507 -20.9608 87.7047 -2.2471 13.2722 6.7388 -1662.8772 -1395.2755 -172.3298 48.0816 -43.2604 54.9290 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 0 202.1661999999999 AuxInfo=1/0/N:9,7,10,6,13,11,12,8,14,5,2,3,4,1/CRV:7.3,9.3,11.1,13.1/rA:29SO1OO1NCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s7;s9;s1;s2s5s11;s10;s3s4s13;s6;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.005998 0.000000 10.371377 11.096410 0.000000 9.640609 9.891799 2.321701 0.000000 2.694600 2.344673 9.302809 8.144371 0.000000 2.857792 4.681108 7.533685 6.824363 2.516964 0.000000 4.289118 5.300330 6.314631 5.358368 3.140352 1.548022 0.000000 1.925033 3.677281 8.871150 7.900330 1.464851 1.538584 2.580225 0.000000 5.414073 6.607582 4.965081 4.438533 4.571103 2.568748 1.545771 3.950577 0.000000 6.795122 7.513354 3.784562 2.908009 5.572978 3.950617 2.572630 5.152099 1.543994 0.000000 1.885540 2.466096 11.246981 10.351629 2.423415 3.885251 5.106824 2.756268 6.351515 7.611825 0.000000 2.780319 1.261528 10.508004 9.405762 1.386334 3.610766 4.443117 2.500662 5.785931 6.841055 1.535004 0.000000 7.966765 8.858107 2.407196 2.481564 6.968590 5.126576 3.941894 6.476638 2.557903 1.540165 8.864675 8.183632 0.000000 9.308050 9.888467 1.405311 1.250090 8.075641 6.455570 5.122321 7.701099 3.918499 2.549936 10.126530 9.314706 1.516341 0.000000 3.020477 4.514479 7.651070 7.135681 2.741403 1.106500 2.196287 2.163429 2.838740 4.269425 3.760040 3.541339 5.284188 6.666046 0.000000 2.953159 5.598939 7.588858 7.092390 3.437987 1.108574 2.178969 2.155962 2.774407 4.223214 4.403348 4.441987 5.219021 6.610651 1.779644 0.000000 4.660386 4.747595 6.483911 5.309167 2.862579 2.193600 1.110083 2.860334 2.171902 2.784692 5.069487 4.113136 4.217804 5.230302 2.539871 3.101853 0.000000 4.566911 5.721336 6.505546 5.326144 3.465879 2.188050 1.110075 2.792897 2.180292 2.804774 5.502319 4.843013 4.234499 5.249430 3.109375 2.551409 1.781244 0.000000 2.477186 4.301191 9.011645 7.893222 2.122538 2.186981 2.827276 1.106494 4.243877 5.283039 3.449532 3.193250 6.662707 7.794428 3.089138 2.516578 3.213420 2.584956 0.000000 5.448910 7.274371 5.090882 4.864933 5.120809 2.794529 2.177999 4.211449 1.109970 2.183533 6.666814 6.324214 2.790198 4.206080 3.173113 2.539659 3.087969 2.527751 4.395591 0.000000 5.508781 6.526930 5.087707 4.872765 4.723783 2.785508 2.178520 4.243485 1.109721 2.183668 6.297761 5.772535 2.791000 4.208534 2.601319 3.076264 2.527830 3.094150 4.781495 1.776986 0.000000 7.033814 7.134309 4.077774 2.840762 5.422695 4.248185 2.810824 5.298899 2.185187 1.106928 7.585175 6.631361 2.173864 2.783473 4.458283 4.767258 2.565018 3.140093 5.500524 3.101003 2.544150 0.000000 6.986990 7.819854 4.082641 2.827328 5.769397 4.253904 2.809943 5.272876 2.185669 1.106834 7.892293 7.113745 2.173908 2.780421 4.812682 4.441752 3.115177 2.585962 5.169580 2.545210 3.101314 1.768042 0.000000 3.685870 2.583717 8.842676 7.511793 1.022573 2.866700 2.960972 2.160886 4.389691 5.143981 3.371533 2.072090 6.593226 7.564456 3.137769 3.889426 2.375621 3.235013 2.579401 5.102146 4.600986 4.834038 5.310014 0.000000 2.492167 2.793900 11.503185 10.766740 3.154590 4.332630 5.610540 3.507080 6.693231 8.004887 1.101125 2.165615 9.152071 10.457137 3.927905 4.831970 5.545214 6.170208 4.355819 7.019039 6.458858 7.957279 8.415787 4.039499 0.000000 2.489834 2.798846 12.211881 11.221363 3.145801 4.801403 5.979215 3.500103 7.299425 8.521712 1.101272 2.164263 9.824029 11.055788 4.801047 5.250556 5.938890 6.236404 3.939266 7.583350 7.324164 8.491278 8.714154 4.027246 1.797277 0.000000 8.020628 9.391338 2.625597 3.169912 7.368587 5.272478 4.257829 6.668923 2.814358 2.197976 9.121750 8.599784 1.107990 2.133214 5.497374 5.128341 4.778953 4.452399 6.791289 2.589274 3.137103 3.104227 2.553770 7.113510 9.419982 10.066092 0.000000 8.064799 8.832384 2.614892 3.178297 7.103497 5.271135 4.260777 6.692299 2.816986 2.198657 8.861197 8.208844 1.107764 2.133872 5.194436 5.415594 4.442624 4.796356 7.048271 3.139405 2.593241 2.552737 3.104589 6.768370 9.017173 9.877293 1.763676 0.000000 11.222877 11.783879 0.995925 2.394351 10.029706 8.373392 7.081561 9.657205 5.811403 4.513109 12.055764 11.247295 3.274732 1.971105 8.524344 8.466698 7.179085 7.201072 9.751152 5.982276 5.980776 4.681274 4.683903 9.503964 12.339951 13.002838 3.539534 3.532442 0.000000 1.6178910 0.1473188 0.1390559 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= 169 170 171 171 171 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 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= 7021 NPrTT= 34791 LenC2= 5886 LenP2D= 19015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.68D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1029.19767327845 -1029.06503130785 0.132641970604 -1029.43229976754 -0.367268459688 -1029.36467244307 0.067627324472 -1029.54058173356 -0.175909290491 -1029.58121462355 -0.040632889993 -1029.58168423066 -0.000469607111 -1029.58202491969 -0.000340689024 -1029.58205648203 -0.000031562342 -1029.58208493415 -0.000028452117 -1029.58208473154 0.000000202608 -1029.58208515840 -0.000000426858 -1029.58208519616 -0.000000037768 -1029.58208523231 -0.000000036147 -1029.58208523411 -0.000000001798 -1029.58208523413 -0.000000000022 -1029.58208523415 -0.000000000020 -1029.58208523413 0.000000000019 -1029.58208523 18 1.026548948045e+03 -4.334724221679e+03 1.322191870184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10572865e+00 1.05272056e+00 -1.03803408e-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 28 29 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023712540 0.049044944 0.004393332 -0.011930928 -0.049490710 -0.008523632 0.016077945 0.014635958 -0.022307814 0.003009219 -0.028710789 0.034371251 -0.009293717 -0.007159853 -0.001879054 0.013461381 0.003051565 -0.002051319 -0.000408531 0.001771590 0.001564381 0.028326738 -0.009619402 0.008814473 0.001384193 -0.003960669 0.003397841 0.001611354 0.000198662 0.000597000 -0.006898468 -0.003603984 -0.010066556 0.011246953 0.017275141 0.008199336 -0.002045173 -0.002421961 0.003360814 -0.024318165 0.015689678 -0.013653740 -0.005508681 -0.000059201 -0.005234159 -0.001010304 0.007030042 0.000222151 -0.000493335 -0.008188614 -0.000795256 0.002229367 0.000764340 0.008735041 0.000769974 0.007392763 0.006438412 0.000906279 0.008251833 -0.000067467 -0.001444444 -0.000247346 -0.008186273 -0.000981451 -0.006025457 0.000363262 0.000978852 -0.000074068 0.006126079 0.001293535 -0.003877218 0.000895578 -0.002102942 -0.003032878 -0.006808155 -0.004294459 -0.002439014 -0.000890515 0.002320005 0.007409916 -0.003940311 0.001757463 0.002909937 -0.007872909 0.009069879 -0.006515205 0.004798209 0.049490710 0.012058604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.59767959887 -1029.59812179661 -0.000442197742 -1029.59812265407 -0.000000857459 -1029.59812113414 0.000001519930 -1029.59812514756 -0.000004013419 -1029.59820502826 -0.000079880701 -1029.59820527290 -0.000000244636 -1029.59820526695 0.000000005948 -1029.59820527939 -0.000000012436 -1029.59820528210 -0.000000002713 -1029.59820528234 -0.000000000240 -1029.59820528234 -0.000000000006 -1029.59820528235 -0.000000000003 -1029.59820528 13 1.025510488390e+03 -4.285392947824e+03 1.298170408905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74106 1.22732 0.97808 1.00809 1.07886 0.86473 1.79201 1.79404 1.80865 0.21229 0.21198 0.20956 0.61252 0.63859 0.82774 0.43972 0.53468 0.83836 1.13253 0.85918 0.97573 0.85276 1.22891 1.06402 1.08152 0.41837 0.24108 0.38909 1.13238 0.85936 0.95497 0.89036 0.99268 1.22870 1.22044 0.20969 0.46749 0.46017 1.13255 0.85916 0.97824 0.85314 1.30365 1.03221 1.03779 0.45182 0.29521 0.28622 1.15916 0.83119 0.82755 0.67528 1.00846 0.95986 1.14557 0.21714 0.10559 0.40379 1.17431 0.81417 0.72628 0.59860 0.84479 0.91138 0.90233 -0.01664 0.17373 0.15446 1.17430 0.81422 0.72291 0.62548 0.85721 0.89831 0.89923 0.05628 0.17011 0.16800 1.17445 0.81411 0.71668 0.78026 0.85608 0.74874 0.94311 0.09049 0.06640 0.28363 1.17430 0.81422 0.72288 0.62623 0.85608 0.90005 0.89826 0.04368 0.16622 0.16640 1.17428 0.81426 0.72307 0.62118 0.84451 0.91175 0.90624 0.04866 0.17001 0.16110 1.17431 0.81420 0.72253 0.79811 0.91409 0.79149 0.95831 0.19359 0.08497 0.27832 1.17461 0.81421 0.79715 0.20139 0.82686 0.88854 0.75179 0.12130 0.05053 0.14630 1.17423 0.81419 0.72681 0.63649 0.85647 0.91401 0.91904 0.07106 0.18901 0.18647 1.17472 0.81393 0.81073 0.24687 0.84936 0.78201 0.77769 0.10091 0.14479 0.12566 0.50950 0.26303 0.51006 0.28111 0.51442 0.29347 0.51270 0.28485 0.51343 0.20558 0.51313 0.29139 0.51327 0.28621 0.51196 0.26867 0.51199 0.26854 0.48814 0.17659 0.50565 0.20502 0.50546 0.20548 0.50577 0.24103 0.50584 0.23991 0.47301 0.14959 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 S O O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.181717 -0.243208 -0.416248 -0.230000 -0.333600 -0.283417 -0.386048 -0.473945 -0.368318 -0.375063 -0.729911 0.227317 -0.487787 0.173328 0.227471 0.208833 0.192115 0.202442 0.280990 0.195474 0.200521 0.219363 0.219469 0.335263 0.289324 0.289066 0.253203 0.254250 0.377399 0.00000 1.11548640e+00 1.06628422e+00 -7.43792941e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8353 2.7102 -0.1891 3.9268 -100.2703 -103.9716 -92.4942 -6.1685 -5.5633 1.8623 -1.3583 -5.0595 6.4178 -6.1685 -5.5633 1.8623 222.0724 -33.9439 2.8842 77.0119 40.8902 -18.3186 8.9530 -15.9848 6.1125 26.2412 -7257.9776 -792.2790 -242.8382 -248.1450 -68.4702 69.3042 21.6896 -47.8381 32.9820 -1836.7484 -1498.1834 -173.5943 62.2204 -54.0386 54.9030 0 -1029.5982053 4.206E-9 1.498E-5 -1.0098661,-3.7616276,4.7714936,-4.5861048,-4.1361921,1.3845681 C01 [X(C9H15N1O3S1)] 1.1154864 1.0662842 -0.0743793 @ -0.000021292 -0.000003305 -0.000014224 0.000007659 0.000000352 0.000023265 0.000012747 0.000013859 -0.000007068 -0.000004369 0.000025862 -0.000022451 0.000023869 0.000046121 0.000004672 -0.000018209 0.000010942 -0.000012408 0.000019510 -0.000001993 0.000001822 0.000010496 -0.000037612 -0.000007418 -0.000009297 0.000001348 -0.000005657 0.000003770 -0.000008376 0.000006013 0.000014441 0.000018982 0.000011845 -0.000032142 -0.000030334 0.000002663 0.000002657 0.000032505 -0.000013817 -0.000003125 -0.000043190 0.000052409 0.000001207 -0.000007250 -0.000003682 0.000004028 -0.000002316 -0.000013483 -0.000000677 0.000003072 0.000003737 0.000000674 0.000011707 0.000003244 0.000005105 0.000018429 0.000002242 -0.000001485 -0.000000126 -0.000011264 0.000000995 -0.000010153 -0.000000851 0.000001667 0.000002232 0.000007920 -0.000002406 0.000013682 0.000001586 -0.000004667 -0.000004000 0.000012016 -0.000002930 -0.000017818 -0.000003151 -0.000001879 -0.000006025 -0.000003543 0.000001354 -0.000007824 -0.000013187 -0.000004819 -0.000020663 0.000000144 -0.000002881 0.000001890 -0.000001373 202.1661999999999 AuxInfo=1/0/N:9,7,10,6,13,11,12,8,14,5,2,3,4,1/CRV:7.3,9.3,11.1,13.1/rA:29SO1OO1NCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s7;s9;s1;s2s5s11;s10;s3s4s13;s6;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000094170 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1661999999999 0 1 AuxInfo=1/0/N:9,7,10,6,13,11,12,8,14,5,2,3,4,1/CRV:7.3,9.3,11.1,13.1/rA:29SO1OO1NCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s7;s9;s1;s2s5s11;s10;s3s4s13;s6;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22695.inp" -scrdir="/scratch/" chk=000094170-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 000094170 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000080 0.000029 0.118514 0.031705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206913e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.1138427834 178 408 178 58 58 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 0 202.1661999999999 AuxInfo=1/0/N:9,7,10,6,13,11,12,8,14,5,2,3,4,1/CRV:7.3,9.3,11.1,13.1/rA:29SO1OO1NCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s7;s9;s1;s2s5s11;s10;s3s4s13;s6;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.005998 0.000000 10.371378 11.096410 0.000000 9.640608 9.891799 2.321701 0.000000 2.694599 2.344673 9.302810 8.144371 0.000000 2.857792 4.681108 7.533686 6.824363 2.516964 0.000000 4.289118 5.300331 6.314632 5.358368 3.140353 1.548022 0.000000 1.925034 3.677282 8.871150 7.900329 1.464851 1.538584 2.580224 0.000000 5.414072 6.607582 4.965082 4.438533 4.571103 2.568748 1.545770 3.950576 0.000000 6.795121 7.513355 3.784563 2.908009 5.572978 3.950618 2.572630 5.152099 1.543994 0.000000 1.885540 2.466096 11.246982 10.351629 2.423415 3.885252 5.106825 2.756269 6.351515 7.611826 0.000000 2.780319 1.261528 10.508005 9.405762 1.386333 3.610766 4.443117 2.500662 5.785930 6.841055 1.535004 0.000000 7.966765 8.858108 2.407197 2.481564 6.968590 5.126576 3.941894 6.476637 2.557904 1.540165 8.864676 8.183632 0.000000 9.308050 9.888468 1.405311 1.250090 8.075642 6.455571 5.122321 7.701099 3.918500 2.549937 10.126531 9.314706 1.516341 0.000000 3.020477 4.514480 7.651070 7.135681 2.741403 1.106500 2.196288 2.163429 2.838739 4.269424 3.760041 3.541340 5.284188 6.666047 0.000000 2.953158 5.598939 7.588859 7.092390 3.437987 1.108574 2.178969 2.155962 2.774407 4.223215 4.403348 4.441987 5.219022 6.610652 1.779644 0.000000 4.660385 4.747595 6.483912 5.309167 2.862579 2.193600 1.110083 2.860334 2.171901 2.784693 5.069487 4.113135 4.217804 5.230303 2.539871 3.101853 0.000000 4.566911 5.721336 6.505546 5.326145 3.465879 2.188049 1.110075 2.792896 2.180291 2.804774 5.502319 4.843013 4.234499 5.249431 3.109375 2.551408 1.781244 0.000000 2.477186 4.301192 9.011646 7.893221 2.122538 2.186981 2.827276 1.106494 4.243876 5.283039 3.449532 3.193250 6.662707 7.794428 3.089138 2.516577 3.213420 2.584955 0.000000 5.448910 7.274372 5.090882 4.864933 5.120809 2.794529 2.177999 4.211449 1.109970 2.183533 6.666815 6.324214 2.790198 4.206080 3.173113 2.539659 3.087970 2.527751 4.395591 0.000000 5.508781 6.526930 5.087707 4.872765 4.723784 2.785508 2.178521 4.243485 1.109722 2.183667 6.297761 5.772535 2.791001 4.208535 2.601319 3.076264 2.527830 3.094150 4.781494 1.776986 0.000000 7.033813 7.134309 4.077774 2.840761 5.422696 4.248185 2.810824 5.298898 2.185186 1.106928 7.585175 6.631361 2.173864 2.783473 4.458283 4.767258 2.565018 3.140093 5.500524 3.101003 2.544151 0.000000 6.986990 7.819854 4.082641 2.827328 5.769397 4.253905 2.809943 5.272876 2.185669 1.106834 7.892294 7.113745 2.173908 2.780421 4.812683 4.441753 3.115177 2.585962 5.169580 2.545211 3.101314 1.768042 0.000000 3.685870 2.583717 8.842677 7.511793 1.022574 2.866701 2.960972 2.160886 4.389690 5.143981 3.371533 2.072090 6.593227 7.564456 3.137770 3.889426 2.375621 3.235014 2.579401 5.102146 4.600986 4.834038 5.310014 0.000000 2.492166 2.793900 11.503185 10.766740 3.154589 4.332630 5.610540 3.507080 6.693231 8.004886 1.101124 2.165614 9.152070 10.457137 3.927905 4.831969 5.545214 6.170207 4.355819 7.019039 6.458858 7.957278 8.415787 4.039498 0.000000 2.489834 2.798847 12.211882 11.221363 3.145801 4.801403 5.979215 3.500103 7.299425 8.521712 1.101272 2.164263 9.824029 11.055789 4.801048 5.250555 5.938890 6.236404 3.939266 7.583350 7.324164 8.491278 8.714154 4.027246 1.797277 0.000000 8.020628 9.391338 2.625597 3.169912 7.368587 5.272478 4.257829 6.668922 2.814358 2.197976 9.121751 8.599784 1.107989 2.133215 5.497374 5.128341 4.778953 4.452399 6.791288 2.589274 3.137103 3.104226 2.553770 7.113510 9.419981 10.066092 0.000000 8.064798 8.832384 2.614893 3.178297 7.103498 5.271135 4.260777 6.692298 2.816986 2.198657 8.861197 8.208844 1.107764 2.133872 5.194435 5.415594 4.442624 4.796355 7.048271 3.139405 2.593241 2.552737 3.104589 6.768369 9.017172 9.877293 1.763676 0.000000 11.222877 11.783879 0.995924 2.394351 10.029706 8.373392 7.081560 9.657204 5.811403 4.513109 12.055765 11.247294 3.274732 1.971105 8.524344 8.466698 7.179085 7.201072 9.751151 5.982276 5.980776 4.681274 4.683902 9.503964 12.339950 13.002838 3.539534 3.532442 0.000000 C9H15NO3S 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 0 202.1661999999999 AuxInfo=1/0/N:9,7,10,6,13,11,12,8,14,5,2,3,4,1/CRV:7.3,9.3,11.1,13.1/rA:29SO1OO1NCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s7;s9;s1;s2s5s11;s10;s3s4s13;s6;s6;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6178911 0.1473188 0.1390558 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= 7021 NPrTT= 34791 LenC2= 5886 LenP2D= 19015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.68D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1029.22244878604 -1028.91787194129 0.304576844748 -1029.40160419700 -0.483732255708 -1029.41200534828 -0.010401151285 -1029.56690810589 -0.154902757605 -1029.59225069361 -0.025342587723 -1029.59750904192 -0.005258348308 -1029.59813405867 -0.000625016751 -1029.59821724598 -0.000083187314 -1029.59821920058 -0.000001954602 -1029.59818995822 0.000029242363 -1029.59818994147 0.000000016747 -1029.59818997935 -0.000000037876 -1029.59819014408 -0.000000164729 -1029.59819015876 -0.000000014676 -1029.59819015909 -0.000000000338 -1029.59819015913 -0.000000000039 -1029.59819015911 0.000000000021 -1029.59819016 18 1.025510623254e+03 -4.285393286160e+03 1.298170629964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 4160749568 MDV= 4033726775 LenX= 4033726775 LenY= 4033694650 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= 15931 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782583. 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= 15931 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= 7.73D-15 1.11D-09 XBig12= 1.64D+02 5.05D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.73D-15 1.11D-09 XBig12= 5.25D+01 2.16D+00. 87 vectors produced by pass 2 Test12= 7.73D-15 1.11D-09 XBig12= 3.41D-01 7.04D-02. 87 vectors produced by pass 3 Test12= 7.73D-15 1.11D-09 XBig12= 2.13D-04 1.63D-03. 53 vectors produced by pass 4 Test12= 7.73D-15 1.11D-09 XBig12= 1.47D-08 1.78D-05. 6 vectors produced by pass 5 Test12= 7.73D-15 1.11D-09 XBig12= 1.67D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 7.73D-15 1.11D-09 XBig12= 4.66D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.804 4.203 121.574 -9.133 1.918 93.634 231.877 19.016 239.047 -24.212 4.811 171.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT848S 2017-06-21T11:25:20.000+02:00 -88.09055 -18.81616 -18.77462 -18.74463 -14.04337 -10.04543 -10.01807 -9.98525 -9.94113 -9.92632 -9.91513 -9.91389 -9.90969 -9.90867 -7.69139 -5.71485 -5.71067 -5.69959 -1.02248 -0.95935 -0.94276 -0.87273 -0.75358 -0.73218 -0.72464 -0.68594 -0.63705 -0.59008 -0.56581 -0.55474 -0.53823 -0.52937 -0.47568 -0.45253 -0.44863 -0.43019 -0.42210 -0.41825 -0.41149 -0.39903 -0.38922 -0.37811 -0.36214 -0.35380 -0.35023 -0.34175 -0.33756 -0.32680 -0.31472 -0.31115 -0.30806 -0.29737 -0.29292 -0.28246 -0.24043 -0.23065 -0.21454 -0.20149 -0.05783 -0.03141 -0.02439 0.00385 0.03244 0.04688 0.06685 0.08311 0.09089 0.09938 0.10931 0.11846 0.12606 0.12967 0.13840 0.14500 0.15193 0.16030 0.16391 0.16648 0.17635 0.17959 0.18693 0.20183 0.20493 0.20891 0.21746 0.22257 0.23512 0.23932 0.25348 0.26358 0.26829 0.27511 0.28567 0.29939 0.31692 0.31927 0.32265 0.32675 0.33615 0.34951 0.36644 0.37492 0.37843 0.39445 0.40788 0.41668 0.42840 0.43103 0.44099 0.45518 0.46995 0.49184 0.49276 0.49513 0.50864 0.55910 0.57737 0.59531 0.60346 0.61243 0.63833 0.64559 0.66917 0.69521 0.73482 0.74117 0.76278 0.77676 0.79878 0.80466 0.82373 0.83762 0.85126 0.86010 0.89146 0.89680 0.91350 0.93874 0.96313 0.97477 0.98693 0.99709 1.02366 1.02969 1.06217 1.07573 1.09039 1.13324 1.13891 1.15079 1.17240 1.18468 1.26544 1.27358 1.36578 1.37687 1.49111 1.55850 1.64574 1.67140 5.13639 5.14153 5.23015 7.40476 22.36744 22.38455 22.48442 22.54278 22.57516 22.58857 22.63465 22.65853 22.66687 31.44671 41.44586 41.51481 41.53652 191.64715 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 S O O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.181608 -0.243188 -0.416246 -0.229989 -0.333584 -0.283453 -0.386128 -0.473810 -0.368327 -0.375081 -0.729850 0.227258 -0.487794 0.173313 0.227476 0.208838 0.192155 0.202467 0.280995 0.195491 0.200511 0.219381 0.219466 0.335272 0.289305 0.289052 0.253211 0.254252 0.377399 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 S O O O N C C C C C C C C C 0.181608 -0.243188 -0.038847 -0.229989 0.001689 0.152861 0.008494 -0.192816 0.027674 0.063766 -0.151494 0.227258 0.019669 0.173313 0.00000 -1.08778492e+00 -1.09671434e+00 2.89490765e-02 1.69803938e+02 4.20292051e+00 1.21574385e+02 -9.13327860e+00 1.91768771e+00 9.36336246e+01 -15.9062 -5.2287 -0.0008 0.0008 0.0014 2.3005 13.6427 20.8376 31.9195 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 12.6439 20.7150 31.8149 43.8091 47.8818 75.9658 106.2183 121.6616 132.5386 144.1488 179.6482 232.0734 349.5539 366.5704 420.5402 455.3813 470.4851 493.7511 497.3633 501.6625 588.1805 592.1201 632.2701 640.7718 704.8014 724.6659 738.3029 758.1070 827.1631 847.5003 859.0962 907.0045 933.0882 980.4749 1014.1711 1035.0022 1044.8662 1080.2017 1091.5350 1101.8030 1112.5917 1122.5741 1141.7810 1175.9558 1222.2822 1224.8409 1233.1636 1252.5756 1268.3874 1287.1239 1291.5583 1295.8626 1312.7456 1338.2018 1354.1042 1356.5880 1375.3346 1392.8436 1437.4266 1440.9038 1450.1508 1462.7297 1469.7133 1483.5956 1643.5692 1669.0795 2953.9758 2961.8667 2986.6619 2987.2806 2994.6292 2996.2445 3001.4537 3018.4911 3033.2230 3045.6051 3057.1775 3063.6377 3115.5015 3512.4948 3546.0522 9.5545 4.5922 3.2679 5.6203 1.9253 3.6973 3.3368 4.0594 2.5400 2.5994 5.6046 5.2571 4.1111 4.9633 7.1465 6.4527 3.0738 2.5932 2.1996 1.8617 4.7237 4.6762 1.7188 1.3037 3.9244 1.1123 3.2373 1.4788 1.7165 2.8131 4.6202 1.5528 1.6521 2.8562 2.7378 3.2203 2.7361 2.3707 2.6030 2.2156 1.7104 1.1683 1.5111 1.3756 1.3461 1.3416 1.3207 1.5183 1.2260 1.2558 1.3215 1.1336 1.7505 1.5176 1.4011 1.5760 1.8398 1.9666 1.0845 1.0924 1.0823 1.0672 1.0922 1.0996 7.7968 8.2647 1.0584 1.0592 1.0621 1.0611 1.0970 1.0596 1.0860 1.1018 1.1000 1.0565 1.1027 1.1031 1.1074 1.0640 1.0767 0.0009 0.0012 0.0019 0.0064 0.0026 0.0126 0.0222 0.0354 0.0263 0.0318 0.1066 0.1668 0.2960 0.3929 0.7447 0.7884 0.4009 0.3725 0.3206 0.2760 0.9628 0.9660 0.4048 0.3154 1.1486 0.3441 1.0397 0.5008 0.6920 1.1905 2.0091 0.7526 0.8475 1.6178 1.6591 2.0325 1.7599 1.6298 1.8272 1.5847 1.2474 0.8674 1.1606 1.1208 1.1849 1.1858 1.1833 1.4035 1.1621 1.2258 1.2988 1.1216 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