Gaussian 09 GINC-KIMIK2019 CBGUSER 000239463 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.66649999999987 0 1 AuxInfo=1/0/N:16,14,15,9,13,11,7,12,6,8,10,17,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:29ClSN2N2NC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s6;s2s3;s10;s4s11;s8;s9;s13s14;s12;s3s4s5;s7;s7;s9;s11;s13;s14;s15;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31849.inp" -scrdir="/scratch/" chk=000239463.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000239463 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 16 16 16 8 7 10 10 17 12 17 17 28 29 7 8 9 18 19 13 14 20 11 12 21 16 15 22 15 23 24 25 26 27 1.7262 1.8256 1.7554 1.355 1.3908 1.3622 1.3881 1.3834 1.0092 1.0082 1.4879 1.4037 1.408 1.1117 1.1094 1.3985 1.3954 1.0915 1.3982 1.4114 1.0847 1.4901 1.396 1.0903 1.4 1.0896 1.0893 1.1002 1.1002 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 12 17 17 28 7 7 8 2 2 2 6 6 18 1 1 6 6 6 14 2 2 3 10 10 12 4 4 11 8 8 15 9 9 15 13 13 14 12 12 12 25 25 26 3 3 4 2 3 4 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 10 17 17 28 29 29 8 9 9 6 18 19 18 19 19 6 13 13 14 20 20 3 11 11 12 21 21 11 16 16 15 22 22 15 23 23 14 24 24 25 26 27 26 27 27 4 5 5 104.5607 115.5602 116.967 118.9043 119.1313 117.5214 122.7423 119.5252 117.7324 104.4911 110.2136 110.1095 112.4459 114.6477 105.0049 120.4876 117.5068 122.0048 120.8359 119.4192 119.7443 117.4886 118.7368 123.7743 117.2061 121.9037 120.8893 121.7166 116.9877 121.295 119.1892 120.2369 120.5738 120.2962 119.8196 119.8841 119.9413 119.9224 120.1364 111.2223 111.1882 112.1593 107.5835 107.2421 107.2054 124.7512 117.6537 117.5568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 17 17 10 10 17 17 12 12 28 28 29 29 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 20 20 2 2 3 3 10 10 21 21 4 4 4 11 11 11 8 8 22 22 9 9 23 23 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 10 10 10 10 17 17 12 12 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15 6 18 19 3 11 2 11 4 5 11 16 3 5 3 4 3 4 2 18 19 2 18 19 1 13 1 13 14 20 14 20 15 22 15 22 15 23 15 23 12 21 12 21 4 16 4 16 25 26 27 25 26 27 14 24 14 24 13 24 13 24 172.0961 51.0719 -64.3079 -0.0982 179.7191 -179.6394 0.5532 -1.7533 175.936 -0.6936 179.6038 1.8355 -175.8558 169.4137 -12.7277 13.6338 -168.5076 104.2813 -136.1876 -16.3359 -75.8084 43.7227 163.5744 0.3504 -179.9921 -179.5614 0.0961 179.9246 0.2239 -0.1606 -179.8614 179.7061 -0.379 0.039 179.9539 0.0914 -179.8351 179.7912 -0.1353 -179.3678 0.2776 0.4372 -179.9173 -0.3632 179.3266 179.9876 -0.3227 119.7345 -120.3912 -0.3636 -59.9694 59.9049 179.9325 -0.1121 179.88 179.9733 -0.0346 0.0483 -179.9437 179.9748 -0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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= 9045 NPrTT= 44942 LenC2= 7659 LenP2D= 24046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00301 0.00825 0.00946 0.01244 0.01510 0.01563 0.01884 0.01910 0.01999 0.02021 0.02063 0.02069 0.02079 0.02100 0.02111 0.02119 0.02125 0.02130 0.02146 0.03223 0.04746 0.06349 0.06529 0.07354 0.07438 0.11162 0.13736 0.14322 0.15991 0.15996 0.16000 0.16000 0.16004 0.16008 0.16017 0.16045 0.16156 0.18337 0.21936 0.22119 0.22675 0.23818 0.24512 0.24895 0.24904 0.24999 0.25016 0.25035 0.25241 0.25956 0.26185 0.30542 0.31974 0.32546 0.32834 0.33317 0.33427 0.33661 0.33769 0.34651 0.34833 0.34880 0.34947 0.35407 0.35739 0.41481 0.41900 0.42184 0.44678 0.45044 0.45727 0.46123 0.46202 0.46332 0.46509 0.47478 0.48764 0.49447 0.50881 0.54984 RFO step: Lambda=-5.27494797D-08. 1 2 0.00088941 0.00000043 0.00000050 0.00000046 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 3.45720 3.62087 3.44684 2.56509 2.59941 2.58827 2.59651 2.59848 1.92045 1.91991 2.84556 2.67807 2.68743 2.07826 2.07664 2.66217 2.66483 2.07143 2.67834 2.67826 2.06444 2.85848 2.66943 2.06679 2.67256 2.06907 2.06942 2.08935 2.08921 2.07986 1.74787 2.02312 2.03048 2.07354 2.08572 2.12377 2.15034 2.09501 2.03782 1.90324 1.85239 1.85789 1.96166 1.97539 1.90630 2.09285 2.04892 2.14141 2.12451 2.06289 2.09578 2.07544 2.06708 2.14067 2.04424 2.12339 2.11556 2.12366 2.04047 2.11906 2.07871 2.09408 2.11040 2.09146 2.09399 2.09774 2.09245 2.08643 2.10431 1.93696 1.93795 1.91435 1.87246 1.90003 1.90105 2.20420 2.03990 2.03908 3.07349 0.95648 -1.07302 -0.01168 3.13100 3.14144 -0.00129 0.00270 -3.13896 -0.00009 -3.13985 -0.00202 3.13964 3.13559 -0.00606 0.01260 -3.12905 1.63939 -2.59474 -0.42492 -1.50701 0.54204 2.71186 -0.00547 3.13158 3.14079 -0.00535 -3.13397 0.01222 0.00311 -3.13388 -3.14157 -0.00083 0.00446 -3.13799 -0.00009 3.14100 3.13681 -0.00528 3.13993 -0.00409 -0.00053 3.13863 0.00126 3.14094 -3.13791 0.00177 2.09035 -2.11178 -0.00976 -1.04942 1.03164 3.13366 -0.00116 3.14077 3.14129 0.00003 -0.00094 3.14032 3.14115 -0.00078 0.00007 0.00000 0.00005 -0.00007 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00007 0.00025 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00004 -0.00001 -0.00007 -0.00007 0.00013 0.00001 0.00002 -0.00003 0.00007 -0.00006 -0.00004 -0.00007 -0.00009 0.00018 -0.00002 -0.00004 0.00006 0.00001 -0.00005 0.00004 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00004 -0.00004 -0.00005 -0.00007 0.00001 0.00008 0.00008 -0.00003 0.00005 -0.00002 -0.00038 -0.00031 -0.00047 -0.00023 0.00022 0.00015 -0.00032 0.00002 -0.00006 -0.00006 -0.00004 0.00016 0.00025 -0.00006 -0.00014 0.00021 0.00014 0.00071 0.00065 0.00077 0.00068 0.00061 0.00073 -0.00021 -0.00013 -0.00017 -0.00010 0.00013 0.00014 0.00009 0.00011 0.00012 0.00010 0.00004 0.00002 -0.00004 -0.00002 -0.00005 -0.00004 -0.00006 -0.00007 0.00040 0.00040 -0.00020 -0.00022 -0.00020 -0.00022 -0.00004 -0.00009 -0.00007 -0.00002 -0.00006 -0.00004 0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00011 -0.00002 0.00009 -0.00011 -0.00003 -0.00002 0.00008 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00004 -0.00003 0.00004 -0.00001 0.00006 0.00001 -0.00007 -0.00005 0.00003 0.00000 -0.00002 0.00005 -0.00002 -0.00004 -0.00006 0.00009 0.00000 0.00005 -0.00005 -0.00008 -0.00004 0.00011 -0.00004 0.00005 -0.00001 -0.00004 0.00002 0.00002 -0.00006 0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00003 -0.00043 -0.00040 -0.00039 0.00036 0.00042 0.00012 0.00005 -0.00019 -0.00015 -0.00010 -0.00009 0.00022 0.00017 -0.00016 -0.00012 0.00017 0.00021 -0.00062 -0.00063 -0.00063 -0.00076 -0.00076 -0.00076 0.00011 -0.00004 0.00025 0.00009 0.00000 0.00002 -0.00013 -0.00011 -0.00018 -0.00011 -0.00003 0.00003 0.00011 0.00005 0.00008 0.00002 -0.00003 0.00006 0.00004 0.00013 -0.00002 -0.00003 -0.00011 -0.00012 -0.00073 -0.00071 -0.00067 -0.00072 -0.00070 -0.00066 0.00000 0.00008 -0.00007 0.00001 -0.00003 -0.00012 0.00003 -0.00006 0.00040 0.00005 0.00034 -0.00014 -0.00005 -0.00002 0.00010 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00007 -0.00001 -0.00001 -0.00006 0.00001 -0.00002 0.00007 0.00004 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00007 -0.00002 0.00002 -0.00010 -0.00003 0.00013 0.00007 0.00003 -0.00010 0.00002 -0.00002 -0.00004 -0.00008 -0.00004 0.00016 -0.00006 -0.00010 0.00016 0.00000 0.00000 -0.00001 -0.00005 -0.00007 0.00012 -0.00005 0.00004 0.00002 -0.00002 -0.00002 0.00003 -0.00011 0.00009 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00007 -0.00001 -0.00003 0.00002 0.00002 0.00007 -0.00005 0.00004 0.00001 -0.00081 -0.00071 -0.00086 0.00012 0.00064 0.00028 -0.00026 -0.00017 -0.00021 -0.00016 -0.00013 0.00038 0.00042 -0.00022 -0.00026 0.00038 0.00035 0.00009 0.00003 0.00014 -0.00009 -0.00015 -0.00004 -0.00010 -0.00017 0.00007 0.00000 0.00012 0.00016 -0.00004 0.00000 -0.00006 -0.00002 0.00001 0.00005 0.00007 0.00003 0.00003 -0.00002 -0.00009 -0.00001 0.00045 0.00053 -0.00022 -0.00025 -0.00030 -0.00034 -0.00077 -0.00079 -0.00074 -0.00073 -0.00076 -0.00070 0.00001 0.00006 -0.00003 0.00002 -0.00005 -0.00010 -0.00001 -0.00006 3.45760 3.62092 3.44718 2.56495 2.59936 2.58825 2.59660 2.59850 1.92045 1.91991 2.84555 2.67803 2.68746 2.07825 2.07662 2.66210 2.66482 2.07142 2.67828 2.67827 2.06442 2.85854 2.66947 2.06676 2.67251 2.06906 2.06942 2.08933 2.08920 2.07984 1.74780 2.02311 2.03050 2.07344 2.08569 2.12390 2.15041 2.09503 2.03773 1.90326 1.85237 1.85786 1.96157 1.97536 1.90646 2.09279 2.04882 2.14157 2.12451 2.06289 2.09577 2.07539 2.06701 2.14078 2.04418 2.12343 2.11557 2.12364 2.04045 2.11909 2.07861 2.09417 2.11041 2.09149 2.09397 2.09773 2.09246 2.08639 2.10433 1.93690 1.93794 1.91432 1.87248 1.90005 1.90111 2.20416 2.03994 2.03908 3.07268 0.95577 -1.07388 -0.01156 3.13163 -3.14147 -0.00155 0.00253 -3.13917 -0.00025 -3.13998 -0.00164 3.14006 3.13537 -0.00632 0.01299 -3.12870 1.63948 -2.59471 -0.42478 -1.50710 0.54189 2.71183 -0.00556 3.13141 3.14086 -0.00535 -3.13385 0.01238 0.00307 -3.13388 3.14156 -0.00084 0.00447 -3.13793 -0.00003 3.14102 3.13684 -0.00529 3.13984 -0.00410 -0.00008 3.13916 0.00104 3.14068 -3.13822 0.00143 2.08958 -2.11257 -0.01050 -1.05015 1.03088 3.13296 -0.00115 3.14083 3.14126 0.00005 -0.00099 3.14021 3.14114 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.002679 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.429806e-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 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 16 16 16 8 7 10 10 17 12 17 17 28 29 7 8 9 18 19 13 14 20 11 12 21 16 15 22 15 23 24 25 26 27 1.8295 1.9161 1.824 1.3574 1.3755 1.3697 1.374 1.3751 1.0163 1.016 1.5058 1.4172 1.4221 1.0998 1.0989 1.4088 1.4102 1.0962 1.4173 1.4173 1.0925 1.5126 1.4126 1.0937 1.4143 1.0949 1.0951 1.1056 1.1056 1.1006 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 12 17 17 28 7 7 8 2 2 2 6 6 18 1 1 6 6 6 14 2 2 3 10 10 12 4 4 11 8 8 15 9 9 15 13 13 14 12 12 12 25 25 26 3 3 4 2 3 4 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 10 17 17 28 29 29 8 9 9 6 18 19 18 19 19 6 13 13 14 20 20 3 11 11 12 21 21 11 16 16 15 22 22 15 23 23 14 24 24 25 26 27 26 27 27 4 5 5 100.1454 115.9165 116.3378 118.8051 119.5028 121.6832 123.2056 120.0352 116.7587 109.0474 106.1342 106.4494 112.3947 113.1816 109.2232 119.9114 117.3945 122.6936 121.7255 118.1946 120.0793 118.9141 118.4348 122.6511 117.1261 121.6613 121.2124 121.6767 116.9103 121.4129 119.1014 119.9818 120.9169 119.8319 119.9767 120.1914 119.8883 119.5435 120.5683 110.9798 111.0366 109.6844 107.2841 108.8635 108.9219 126.2916 116.8778 116.8305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 17 17 10 10 17 17 12 12 28 28 29 29 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 20 20 2 2 3 3 10 10 21 21 4 4 4 11 11 11 8 8 22 22 9 9 23 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 7 7 7 10 10 10 10 17 17 12 12 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 6 18 19 3 11 2 11 4 5 11 16 3 5 3 4 3 4 2 18 19 2 18 19 1 13 1 13 14 20 14 20 15 22 15 22 15 23 15 23 12 21 12 21 4 16 4 16 25 26 27 25 26 27 14 24 14 24 13 24 13 176.0981 54.8024 -61.4795 -0.6693 179.3928 -180.009 -0.074 0.1547 -179.8493 -0.005 -179.9001 -0.1159 179.888 179.6562 -0.3473 0.7222 -179.2814 93.9303 -148.6677 -24.3462 -86.3452 31.0568 155.3783 -0.3132 179.4266 179.9539 -0.3063 -179.5634 0.7002 0.1784 -179.558 180.0013 -0.0474 0.2553 -179.7934 -0.0054 179.966 179.7261 -0.3025 179.905 -0.2344 -0.0304 179.8303 0.0721 179.9625 -179.7892 0.1012 119.7683 -120.9959 -0.5592 -60.1272 59.1086 179.5453 -0.0665 179.9527 179.9827 0.0019 -0.0538 179.9268 179.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.66649999999987 AuxInfo=1/0/N:16,14,15,9,13,11,7,12,6,8,10,17,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:29ClSN2N2NC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s6;s2s3;s10;s4s11;s8;s9;s13s14;s12;s3s4s5;s7;s7;s9;s11;s13;s14;s15;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080178 0.000000 5.376508 2.667082 0.000000 7.588838 4.523525 2.462153 0.000000 7.184745 5.038667 2.373614 2.370092 0.000000 2.721857 2.627895 4.355900 6.701277 6.414450 0.000000 3.093203 1.825563 2.895455 5.290112 4.948259 1.487883 0.000000 1.726171 3.585859 5.351344 7.682363 7.360869 1.403659 2.538348 0.000000 4.010680 3.244268 5.072078 7.304279 7.101805 1.408007 2.502217 2.406681 0.000000 5.262528 1.755426 1.354997 2.768133 3.582618 4.095841 2.832937 5.090025 4.717100 0.000000 6.388284 2.719685 2.428479 2.422654 4.115745 5.294303 4.158154 6.243881 5.796316 1.398218 0.000000 7.464402 4.018310 2.799782 1.362176 3.598415 6.489056 5.215562 7.454695 7.015796 2.398281 1.411450 0.000000 2.676801 4.724129 6.684997 9.000154 8.714091 2.450865 3.826343 1.398481 2.800697 6.342312 7.426927 8.698020 0.000000 4.502416 4.458647 6.454440 8.671019 8.488620 2.438010 3.791288 2.776811 1.395424 6.036981 7.044915 8.315724 2.420686 0.000000 3.979428 5.078898 7.153386 9.436440 9.211111 2.823385 4.311011 2.410167 2.424487 6.742220 7.774154 9.077378 1.396025 1.399969 0.000000 8.750626 5.248249 4.289588 2.432759 4.801594 7.814478 6.615548 8.750953 8.273051 3.783329 2.529380 1.490140 9.944849 9.518017 10.288444 0.000000 6.626696 3.943856 1.390814 1.388120 1.383369 5.740418 4.273832 6.721107 6.413246 2.323056 2.733966 2.344639 8.066507 7.803325 8.537876 3.700950 0.000000 4.009306 2.443571 2.677206 5.079420 4.432212 2.170896 1.111708 3.367112 2.744017 2.962336 4.317686 5.197898 4.549261 4.096528 4.835867 6.640222 3.948622 0.000000 2.624149 2.440479 2.868015 5.243606 4.688458 2.195718 1.109354 2.732828 3.446779 3.074212 4.407837 5.321270 4.122481 4.620229 4.891825 6.745004 4.149545 1.762146 0.000000 4.884263 3.195832 4.760379 6.849968 6.697750 2.164154 2.699380 3.399411 1.091481 4.421975 5.431512 6.576192 3.892150 2.156345 3.411257 7.803972 6.012018 2.587247 3.767701 0.000000 6.615577 2.882563 3.408063 3.401818 5.200130 5.498138 4.588611 6.379606 5.894654 2.175898 1.084664 2.177293 7.442878 7.021510 7.723254 2.763655 3.818617 4.898408 4.946654 5.567038 0.000000 2.807296 5.576438 7.497986 9.792037 9.485592 3.433778 4.700516 2.163411 3.891011 7.168196 8.228390 9.490886 1.090348 3.413177 2.164769 10.718081 8.860836 5.478456 4.812418 4.982476 8.221859 0.000000 5.591923 5.179778 7.138657 9.257962 9.124521 3.422108 4.657070 3.866365 2.155558 6.690954 7.615169 8.868909 3.407189 1.089555 2.160333 10.013131 8.440682 4.808262 5.567370 2.478746 7.540502 4.313409 0.000000 4.833767 6.110339 8.237090 10.503588 10.293881 3.912662 5.400242 3.399847 3.411146 7.795835 8.785586 10.108823 2.156969 2.162797 1.089282 11.285815 9.620866 5.903336 5.964111 4.309108 8.674146 2.493996 2.489723 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217.81986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22405 0.97445 1.00953 1.08763 0.92571 1.80218 1.80039 1.78649 0.22694 0.22753 0.22815 0.92074 0.89333 0.72201 0.91730 0.91271 0.60655 0.74104 1.22734 0.97782 1.00721 1.08139 0.83651 1.79038 1.80144 1.80519 0.21159 0.21024 0.20968 0.60463 0.74135 0.78874 0.28483 0.64565 0.75943 1.15966 0.83041 0.87472 0.74766 1.01284 0.98616 0.95398 0.08309 0.16396 0.24396 1.15973 0.83037 0.88448 0.73361 1.10747 0.92337 0.90636 0.27901 0.08028 0.19289 1.15909 0.83131 0.82687 0.72607 1.00262 1.04481 1.10373 0.16009 0.30995 0.40338 1.17432 0.81391 0.75038 0.35326 0.89348 0.81817 0.90078 -0.17633 0.09129 -0.17096 1.17422 0.81411 0.71416 0.84513 0.86071 0.89580 0.93788 0.06963 0.20874 0.28477 1.17437 0.81382 0.74694 0.69544 0.94694 0.84934 0.80091 0.10885 0.21554 0.02210 1.17438 0.81401 0.75508 0.53422 0.92768 0.79719 0.89736 0.08187 0.23282 0.10952 1.17438 0.81403 0.76734 0.53087 0.90948 0.86161 0.82293 0.03342 0.10956 0.17684 1.17423 0.81414 0.74309 0.48394 0.89809 0.90099 0.87099 -0.05262 0.22369 0.23722 1.17448 0.81407 0.77793 0.31302 0.93731 0.82652 0.77813 0.00052 0.01132 0.10123 1.17435 0.81405 0.75370 0.50081 0.90333 0.81196 0.91469 0.04606 0.21368 0.09280 1.17437 0.81414 0.75532 0.50680 0.91130 0.79721 0.91684 -0.00111 0.20049 0.16255 1.17439 0.81414 0.75664 0.52165 0.93602 0.79071 0.89252 0.14254 0.18138 0.01336 1.17416 0.81430 0.72595 0.71494 0.90656 0.92132 0.92362 0.20197 0.20323 0.20377 1.17447 0.81433 0.78345 0.26609 0.87357 0.83073 0.80652 0.30005 0.08243 0.15074 0.50097 0.20474 0.50157 0.19838 0.51630 0.23032 0.51428 0.23572 0.51400 0.22968 0.51812 0.24704 0.51789 0.24449 0.50850 0.25742 0.50851 0.25792 0.50617 0.23904 0.49373 0.18034 0.49536 0.18417 -0.3309 -1.1731 0.3833 1.2777 -99.7975 -108.4717 -108.0691 0.3771 -6.6890 6.3486 5.6486 -3.0256 -2.6230 0.3771 -6.6890 6.3486 -17.3174 -32.6213 74.8107 52.9127 6.5680 34.8435 34.2272 -25.6809 11.2473 38.1781 -6910.2379 -701.5673 -1050.4073 -55.2817 -286.0445 -1.6462 9.1067 -248.0612 -26.1867 -1297.4163 -1319.4924 -253.8848 68.5647 -114.7146 -19.6056 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 0 253.66649999999987 AuxInfo=1/0/N:16,14,15,9,13,11,7,12,6,8,10,17,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:29ClSN2N2NC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s6;s2s3;s10;s4s11;s8;s9;s13s14;s12;s3s4s5;s7;s7;s9;s11;s13;s14;s15;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.026596 0.000000 5.297419 2.750198 0.000000 7.443725 4.608306 2.453043 0.000000 7.026384 5.092248 2.343740 2.341838 0.000000 2.817991 2.796786 4.402705 6.781329 6.364033 0.000000 3.170901 1.916080 2.902994 5.304730 4.894704 1.505805 0.000000 1.829469 3.665072 5.358083 7.699384 7.270136 1.417174 2.571607 0.000000 4.119943 3.548820 5.209604 7.521704 7.122200 1.422128 2.536458 2.417776 0.000000 5.156197 1.823989 1.357389 2.784392 3.563731 4.218448 2.868715 5.142029 4.987093 0.000000 6.263081 2.792422 2.434587 2.433792 4.098668 5.478240 4.225749 6.341448 6.171840 1.417317 0.000000 7.319555 4.099622 2.798377 1.369653 3.577231 6.636701 5.263142 7.523250 7.342108 2.418517 1.417277 0.000000 2.775474 4.859825 6.724699 9.069428 8.634685 2.479869 3.872576 1.408761 2.819669 6.456156 7.609278 8.843016 0.000000 4.631425 4.766861 6.603254 8.915709 8.507991 2.473892 3.843988 2.802505 1.410167 6.328893 7.464008 8.685499 2.446753 0.000000 4.098870 5.315551 7.257817 9.611285 9.183878 2.861577 4.367089 2.432234 2.443949 6.963576 8.102729 9.361116 1.412601 1.414258 0.000000 8.613461 5.346807 4.310500 2.457519 4.799080 8.012753 6.695842 8.863443 8.674958 3.827248 2.555679 1.512641 10.149584 9.981489 10.656640 0.000000 6.497992 4.012347 1.375547 1.374012 1.375055 5.764522 4.261606 6.698112 6.536841 2.316625 2.723614 2.331036 8.075793 7.939328 8.620759 3.708603 0.000000 4.169717 2.460084 2.666071 5.051236 4.411497 2.176877 1.099769 3.434333 2.712307 2.935967 4.307079 5.178606 4.617837 4.098574 4.878888 6.642470 3.924722 0.000000 2.709574 2.464029 2.780167 5.148750 4.536431 2.185822 1.098909 2.759049 3.438179 3.003750 4.360653 5.252576 4.150660 4.631620 4.915764 6.706841 4.038295 1.792462 0.000000 4.984055 3.542770 4.934502 7.127686 6.760008 2.167263 2.714825 3.409699 1.096152 4.750353 5.882365 6.976032 3.915803 2.177057 3.438652 8.285286 6.181933 2.489699 3.738977 0.000000 6.493062 2.937638 3.422196 3.422564 5.191114 5.733732 4.679037 6.518769 6.355608 2.197200 1.092452 2.192448 7.688255 7.545530 8.144312 2.794638 3.816062 4.896774 4.924828 6.109251 0.000000 2.877829 5.662178 7.505161 9.810030 9.371925 3.461540 4.743490 2.172714 3.913246 7.232692 8.346806 9.574004 1.093697 3.444328 2.186137 10.853196 8.831208 5.561235 4.845081 5.009349 8.394468 0.000000 5.726315 5.528776 7.321805 9.567582 9.175019 3.460434 4.710974 3.897389 2.174924 7.040198 8.120472 9.324974 3.440367 1.094904 2.180910 10.583118 8.619711 4.792713 5.575699 2.506627 8.170428 4.353654 0.000000 4.947913 6.357221 8.351894 10.699206 10.269243 3.956648 5.462173 3.424304 3.440296 8.036132 9.145482 10.423830 2.172600 2.185089 1.095090 11.696340 9.714949 5.953518 5.991858 4.349361 9.136756 2.514548 2.521801 0.000000 8.564875 5.548249 4.827450 3.194090 5.478318 8.265973 7.010441 8.972233 9.025454 4.199438 2.879668 2.169817 10.237904 10.283085 10.838288 1.105637 4.357340 7.121805 6.948901 8.749323 2.858795 10.856801 10.943022 11.858082 0.000000 9.111923 5.541069 4.829425 3.201925 5.488881 8.244802 7.012293 9.174364 8.749795 4.196538 2.873863 2.170474 10.396422 10.017078 10.777996 1.105564 4.364216 6.907504 7.186672 8.275614 2.848495 11.151200 10.525958 11.788650 1.780745 0.000000 9.349244 6.222183 4.774822 2.510122 4.720061 8.785441 7.399275 9.657146 9.462173 4.567676 3.452382 2.149650 10.980420 10.805744 11.504029 1.100615 3.881014 7.255541 7.333459 9.035759 3.851704 11.687009 11.405003 12.561943 1.794619 1.795213 0.000000 7.969813 6.008308 3.265998 2.507451 1.016261 7.379258 5.906281 8.275970 8.122691 4.377483 4.673598 3.868065 9.644748 9.511270 10.199682 4.846296 2.066446 5.413324 5.533010 7.726224 5.749945 10.368694 10.158721 11.284661 5.556599 5.571527 4.534871 0.000000 6.616177 5.128592 2.520699 3.268193 1.015972 5.939768 4.547764 6.814763 6.691527 3.867723 4.683565 4.398077 8.143018 8.037975 8.683986 5.713928 2.073390 4.005190 4.130730 6.376183 5.759900 8.871893 8.711054 9.751999 6.359945 6.372873 5.707239 1.774700 0.000000 0.8214463 0.1595949 0.1560899 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= 200 201 201 201 201 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 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= 9045 NPrTT= 44942 LenC2= 7611 LenP2D= 23858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1485.51978507794 -1485.58178945313 -0.062004375189 -1485.81958570340 -0.237796250269 -1485.82137676821 -0.001791064808 -1485.85413255134 -0.032755783128 -1485.85559544459 -0.001462893251 -1485.85572881467 -0.000133370081 -1485.85575269295 -0.000023878286 -1485.85575617672 -0.000003483763 -1485.85578606408 -0.000029887368 -1485.85578618690 -0.000000122814 -1485.85578614896 0.000000037943 -1485.85578646888 -0.000000319920 -1485.85578647490 -0.000000006022 -1485.85578647526 -0.000000000359 -1485.85578647537 -0.000000000112 -1485.85578647535 0.000000000018 -1485.85578648 17 1.481111193787e+03 -6.152172853555e+03 1.859127611942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30183852e-01 -4.61533394e-01 1.50789441e-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 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013285390 0.015170945 -0.042511404 -0.009556691 0.027249856 0.018645864 0.018552103 -0.012559118 -0.007801255 -0.003362210 -0.015676273 -0.010079254 -0.002107095 0.011639609 0.000674424 -0.004628874 -0.006681754 -0.002383091 0.006646308 -0.024515743 -0.018256719 -0.009297521 -0.008229786 0.024803753 0.002574490 -0.002873160 0.003695677 0.006869411 -0.010594052 -0.009228059 0.009754692 0.003989885 0.003883701 -0.004090258 -0.004039326 -0.004034128 -0.006976820 0.003250963 -0.002716671 -0.003433371 -0.003795712 0.011120221 -0.009292153 0.001399087 0.003119404 0.013706629 0.005425067 0.003823609 -0.003849156 0.008083333 0.009392350 -0.000872887 0.006328578 0.003032914 -0.002874585 0.003107853 0.005696780 0.002934065 -0.000996626 0.000769248 -0.001635464 0.004181165 0.003077690 -0.001100924 0.001123674 -0.002166545 -0.001241274 -0.001313901 0.003447770 -0.003917139 0.000745791 0.000695799 -0.001302625 0.004073451 0.000002315 -0.001397843 0.001315549 0.003782261 -0.003220323 -0.002463543 -0.001799584 0.009288006 0.000484767 0.002444300 -0.009453882 -0.003830581 -0.001131372 0.042511404 0.009512822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1485.87035175360 -1485.87037147996 -0.000019726358 -1485.87037136532 0.000000114643 -1485.87037158938 -0.000000224063 -1485.87037160618 -0.000000016801 -1485.87037161047 -0.000000004287 -1485.87037161053 -0.000000000067 -1485.87037161056 -0.000000000021 -1485.87037161059 -0.000000000034 -1485.87037161 9 1.480410900792e+03 -6.114514494328e+03 1.840772550177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.03739 0.35956 1.39851 -1.31132 0.43112 -0.73629 0.53308 0.99324 0.04000 -0.19529 0.00046 -1.05635 -1.12826 -0.68815 0.26985 0.11741 0.56788 0.22092 0.12611 0.20625 -0.01352 -0.05135 -0.08028 0.01835 0.08282 0.58845 0.00294 0.07209 -0.09136 -0.10112 -0.79601 -0.01448 -0.38731 -0.01474 -0.39065 0.00074 -0.00990 0.00031 -0.00478 -0.00084 -0.00221 -0.09312 -0.00877 -0.01314 -0.03046 0.04870 -0.00232 -0.00886 -0.00148 0.01166 -0.01020 0.00150 -0.01190 0.01590 -0.00354 -0.01121 -0.02180 0.00876 -0.01912 -0.00176 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97475 1.00996 1.08880 0.92985 1.80072 1.79861 1.78816 0.22737 0.22799 0.22858 0.89821 0.86673 0.73609 0.91545 0.90074 0.69708 0.74108 1.22729 0.97859 1.00706 1.08403 0.86319 1.78902 1.79998 1.80557 0.21219 0.21084 0.21002 0.58108 0.71687 0.78781 0.31248 0.65227 0.79966 1.15963 0.83044 0.87356 0.74012 1.02705 0.98906 0.94721 0.09153 0.14865 0.23972 1.15972 0.83036 0.88486 0.73120 1.09629 0.92952 0.91430 0.25705 0.08079 0.21546 1.15906 0.83136 0.82261 0.72291 1.00066 1.03054 1.12478 0.17891 0.29113 0.42714 1.17437 0.81395 0.75177 0.37876 0.89420 0.81968 0.87613 -0.17830 0.05463 -0.14449 1.17431 0.81409 0.71695 0.85125 0.85226 0.86347 0.93614 0.07007 0.20425 0.29245 1.17451 0.81383 0.74503 0.72906 0.92429 0.82556 0.77583 0.07219 0.18096 0.06344 1.17441 0.81403 0.75537 0.54987 0.92373 0.80721 0.87389 0.07904 0.23233 0.14527 1.17446 0.81407 0.76242 0.55987 0.88776 0.85534 0.80369 0.04608 0.10237 0.18100 1.17427 0.81415 0.74343 0.49798 0.88901 0.90159 0.86239 -0.07313 0.22489 0.24815 1.17451 0.81409 0.77688 0.33095 0.93247 0.82703 0.76752 -0.00279 0.00324 0.12223 1.17439 0.81408 0.75474 0.51388 0.89949 0.82180 0.89388 0.02074 0.20602 0.12174 1.17441 0.81416 0.75562 0.51619 0.90952 0.80648 0.89186 0.01065 0.19330 0.16027 1.17443 0.81416 0.75685 0.53332 0.93733 0.79744 0.86612 0.14482 0.15973 0.03940 1.17419 0.81431 0.72571 0.72019 0.89435 0.92011 0.92288 0.19115 0.20537 0.20696 1.17444 0.81432 0.78435 0.24492 0.88172 0.84084 0.80776 0.30526 0.07901 0.13935 0.50692 0.20262 0.50457 0.19261 0.51441 0.24023 0.51094 0.24381 0.51143 0.23154 0.51498 0.25122 0.51471 0.24903 0.50638 0.26088 0.50657 0.26209 0.50707 0.24052 0.48811 0.17944 0.48922 0.18339 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 S N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.056931 0.220976 -0.046986 -0.099566 -0.589084 0.559305 -0.775234 -0.304696 -0.355146 -0.187079 -0.282737 0.253871 -0.220753 -0.232454 -0.223603 -0.775214 -0.071974 0.290462 0.302816 0.245360 0.245257 0.257038 0.233791 0.236264 0.232737 0.231341 0.252402 0.332451 0.327385 0.00000 -2.44832600e-01 -7.39246496e-01 3.41059826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6223 -1.8790 0.8669 2.1609 -96.7671 -106.5826 -111.6422 1.1490 -5.1926 4.9659 8.2302 -1.5853 -6.6449 1.1490 -5.1926 4.9659 -40.5909 -58.2058 67.4238 56.8782 -4.5507 39.0628 25.8047 -29.0873 10.2941 37.4608 -7004.3405 -772.6270 -990.3134 -55.0945 -218.2968 -63.0681 51.0684 -191.9344 -0.4685 -1325.2295 -1384.0461 -258.6475 45.9215 -108.2153 -11.6655 0 -1485.8703716 3.885E-9 2.978E-5 6.1189294,-1.1786352,-4.9402942,0.8542403,-3.86058,3.6920403 C01 [X(C12H12Cl1N3S1)] -0.2448326 -0.7392465 0.3410598 @ 0.000020904 0.000026001 -0.000058786 -0.000052741 0.000009747 0.000014676 -0.000022734 0.000049987 0.000050235 0.000023193 0.000047732 0.000009008 0.000001910 -0.000024418 0.000004164 0.000041652 0.000023535 -0.000030710 -0.000008162 -0.000008453 -0.000000477 -0.000059407 -0.000062211 0.000119646 -0.000016165 -0.000008203 0.000009750 0.000115119 -0.000037381 -0.000087303 -0.000041598 -0.000001040 0.000017116 -0.000001982 -0.000009047 -0.000003151 0.000018542 0.000028392 -0.000056102 -0.000001473 0.000012162 -0.000017460 0.000012852 -0.000022328 0.000032776 0.000011586 0.000006284 0.000007122 -0.000036469 -0.000033388 -0.000018493 -0.000003986 -0.000002198 0.000004928 -0.000000465 0.000002269 -0.000000356 -0.000004833 0.000002200 0.000002032 0.000003605 -0.000011134 0.000002119 0.000001874 -0.000010591 0.000010695 0.000002436 0.000002553 -0.000000483 0.000002984 -0.000004350 -0.000000679 0.000001376 -0.000006372 -0.000009787 -0.000004133 0.000007775 -0.000009314 -0.000002576 0.000004524 0.000002080 -0.000001819 0.000011107 0.000004376 0.000000511 0.000006844 0.000002376 253.66649999999987 AuxInfo=1/0/N:16,14,15,9,13,11,7,12,6,8,10,17,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:29ClSN2N2NC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s6;s2s3;s10;s4s11;s8;s9;s13s14;s12;s3s4s5;s7;s7;s9;s11;s13;s14;s15;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239463 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12ClN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.66649999999987 0 1 AuxInfo=1/0/N:16,14,15,9,13,11,7,12,6,8,10,17,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:29ClSN2N2NC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s6;s2s3;s10;s4s11;s8;s9;s13s14;s12;s3s4s5;s7;s7;s9;s11;s13;s14;s15;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32482.inp" -scrdir="/scratch/" chk=000239463-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 000239463 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000155 0.000048 0.083329 0.031969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.937020e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.4606357294 210 480 210 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 253.66649999999987 AuxInfo=1/0/N:16,14,15,9,13,11,7,12,6,8,10,17,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:29ClSN2N2NC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s6;s2s3;s10;s4s11;s8;s9;s13s14;s12;s3s4s5;s7;s7;s9;s11;s13;s14;s15;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.026597 0.000000 5.297419 2.750197 0.000000 7.443725 4.608306 2.453043 0.000000 7.026384 5.092247 2.343740 2.341839 0.000000 2.817992 2.796786 4.402705 6.781329 6.364034 0.000000 3.170901 1.916080 2.902994 5.304730 4.894705 1.505805 0.000000 1.829470 3.665071 5.358082 7.699383 7.270135 1.417174 2.571606 0.000000 4.119944 3.548821 5.209604 7.521704 7.122201 1.422128 2.536459 2.417776 0.000000 5.156198 1.823989 1.357390 2.784391 3.563731 4.218449 2.868716 5.142029 4.987094 0.000000 6.263081 2.792422 2.434587 2.433792 4.098668 5.478240 4.225750 6.341448 6.171840 1.417317 0.000000 7.319555 4.099621 2.798378 1.369653 3.577232 6.636701 5.263143 7.523249 7.342108 2.418516 1.417276 0.000000 2.775473 4.859825 6.724699 9.069427 8.634685 2.479869 3.872576 1.408761 2.819670 6.456156 7.609278 8.843016 0.000000 4.631425 4.766861 6.603253 8.915709 8.507991 2.473891 3.843988 2.802504 1.410166 6.328894 7.464008 8.685499 2.446753 0.000000 4.098871 5.315551 7.257817 9.611285 9.183878 2.861577 4.367089 2.432234 2.443949 6.963576 8.102729 9.361115 1.412602 1.414258 0.000000 8.613461 5.346807 4.310501 2.457519 4.799081 8.012754 6.695842 8.863443 8.674959 3.827248 2.555679 1.512641 10.149584 9.981489 10.656640 0.000000 6.497992 4.012347 1.375546 1.374012 1.375056 5.764522 4.261607 6.698111 6.536841 2.316625 2.723614 2.331036 8.075793 7.939328 8.620758 3.708603 0.000000 4.169718 2.460084 2.666071 5.051236 4.411497 2.176877 1.099770 3.434333 2.712307 2.935967 4.307079 5.178606 4.617837 4.098574 4.878888 6.642470 3.924722 0.000000 2.709574 2.464030 2.780167 5.148750 4.536431 2.185823 1.098909 2.759049 3.438180 3.003751 4.360654 5.252576 4.150661 4.631620 4.915765 6.706841 4.038294 1.792462 0.000000 4.984055 3.542770 4.934502 7.127686 6.760007 2.167262 2.714824 3.409698 1.096151 4.750353 5.882365 6.976031 3.915804 2.177057 3.438651 8.285286 6.181932 2.489698 3.738977 0.000000 6.493063 2.937638 3.422196 3.422564 5.191114 5.733733 4.679037 6.518768 6.355609 2.197199 1.092452 2.192447 7.688255 7.545530 8.144311 2.794638 3.816062 4.896774 4.924828 6.109251 0.000000 2.877829 5.662178 7.505161 9.810029 9.371925 3.461540 4.743489 2.172715 3.913246 7.232692 8.346806 9.574003 1.093696 3.444327 2.186137 10.853195 8.831207 5.561234 4.845081 5.009349 8.394468 0.000000 5.726316 5.528777 7.321806 9.567582 9.175019 3.460433 4.710974 3.897389 2.174924 7.040198 8.120472 9.324974 3.440367 1.094904 2.180910 10.583119 8.619711 4.792713 5.575699 2.506628 8.170428 4.353654 0.000000 4.947913 6.357222 8.351893 10.699206 10.269242 3.956647 5.462172 3.424304 3.440296 8.036132 9.145482 10.423829 2.172600 2.185089 1.095089 11.696341 9.714948 5.953518 5.991858 4.349361 9.136755 2.514548 2.521800 0.000000 8.564875 5.548248 4.827450 3.194090 5.478318 8.265974 7.010441 8.972233 9.025454 4.199438 2.879668 2.169817 10.237904 10.283085 10.838288 1.105637 4.357340 7.121805 6.948901 8.749322 2.858795 10.856800 10.943021 11.858082 0.000000 9.111924 5.541068 4.829426 3.201925 5.488882 8.244803 7.012294 9.174363 8.749795 4.196538 2.873862 2.170474 10.396422 10.017078 10.777996 1.105564 4.364216 6.907504 7.186672 8.275614 2.848496 11.151199 10.525958 11.788650 1.780744 0.000000 9.349245 6.222183 4.774823 2.510123 4.720062 8.785442 7.399275 9.657146 9.462174 4.567676 3.452382 2.149650 10.980421 10.805744 11.504029 1.100615 3.881015 7.255541 7.333459 9.035760 3.851705 11.687009 11.405004 12.561943 1.794619 1.795213 0.000000 7.969813 6.008307 3.265998 2.507451 1.016261 7.379258 5.906281 8.275969 8.122691 4.377483 4.673598 3.868066 9.644748 9.511270 10.199682 4.846296 2.066446 5.413324 5.533009 7.726223 5.749946 10.368693 10.158721 11.284661 5.556600 5.571528 4.534872 0.000000 6.616177 5.128591 2.520699 3.268193 1.015972 5.939767 4.547764 6.814762 6.691526 3.867722 4.683565 4.398078 8.143017 8.037974 8.683985 5.713928 2.073390 4.005190 4.130729 6.376182 5.759900 8.871892 8.711054 9.751998 6.359945 6.372873 5.707240 1.774700 0.000000 C12H12ClN3S 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 0 253.66649999999987 AuxInfo=1/0/N:16,14,15,9,13,11,7,12,6,8,10,17,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:29ClSN2N2NC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s6;s2s3;s10;s4s11;s8;s9;s13s14;s12;s3s4s5;s7;s7;s9;s11;s13;s14;s15;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8214462 0.1595949 0.1560899 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= 9045 NPrTT= 44942 LenC2= 7611 LenP2D= 23858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1485.55269270422 -1485.59512733385 -0.042434629633 -1485.83045009655 -0.235322762696 -1485.83169134737 -0.001241250819 -1485.86859245666 -0.036901109291 -1485.87014317979 -0.001550723126 -1485.87028749999 -0.000144320205 -1485.87031687223 -0.000029372237 -1485.87032197387 -0.000005101644 -1485.87035969737 -0.000037723502 -1485.87035971022 -0.000000012849 -1485.87035978000 -0.000000069772 -1485.87035998102 -0.000000201024 -1485.87035998865 -0.000000007627 -1485.87035998914 -0.000000000497 -1485.87035998918 -0.000000000036 -1485.87035998920 -0.000000000016 -1485.87035999 17 1.480411075327e+03 -6.114514666209e+03 1.840772595163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138762. 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= 22155 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= 1.08D-14 1.11D-09 XBig12= 5.23D+02 1.26D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 1.26D+02 1.64D+00. 87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 5.49D-01 6.79D-02. 87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 2.36D-04 1.59D-03. 74 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 4.46D-08 2.42D-05. 12 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 7.10D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 1.36D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.325 -16.324 147.733 3.896 4.690 139.157 452.593 -41.800 292.682 -5.520 16.707 272.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1565.800S Sun Feb 4 21:11:45 2018 -100.70465 -88.09240 -14.01601 -13.99871 -13.99088 -10.00434 -9.97366 -9.97256 -9.95572 -9.93908 -9.93360 -9.92490 -9.92342 -9.92219 -9.91970 -9.90619 -9.89215 -9.18367 -7.69358 -7.00933 -6.99580 -6.99537 -5.71689 -5.71156 -5.70316 -0.91897 -0.83126 -0.81879 -0.81577 -0.76367 -0.73870 -0.71482 -0.68533 -0.67348 -0.65142 -0.61009 -0.58233 -0.56078 -0.55110 -0.53343 -0.48842 -0.47080 -0.46697 -0.44314 -0.43815 -0.42585 -0.41726 -0.39872 -0.39287 -0.38864 -0.37806 -0.37070 -0.36254 -0.35302 -0.34843 -0.33570 -0.32304 -0.32115 -0.30179 -0.29673 -0.29257 -0.26968 -0.26695 -0.25438 -0.23766 -0.22479 -0.21009 -0.19892 -0.19007 -0.06298 -0.05760 -0.05042 -0.03682 -0.01784 -0.00228 0.04096 0.06885 0.08051 0.08844 0.10216 0.10912 0.11377 0.12266 0.12426 0.12799 0.13308 0.14958 0.15450 0.16276 0.16530 0.17547 0.18964 0.19514 0.20694 0.21638 0.22534 0.24070 0.25047 0.25119 0.25500 0.25558 0.26515 0.27075 0.27519 0.28693 0.29444 0.30590 0.31074 0.32487 0.32814 0.33713 0.34228 0.34394 0.35300 0.35628 0.35953 0.36910 0.37221 0.38288 0.39148 0.39532 0.40422 0.40587 0.40810 0.41223 0.41610 0.42627 0.44076 0.44896 0.46754 0.47455 0.48054 0.51156 0.53047 0.53243 0.53865 0.56915 0.57220 0.58270 0.59517 0.59854 0.60961 0.61413 0.63794 0.64320 0.66711 0.67619 0.69097 0.69728 0.70789 0.73057 0.75082 0.76834 0.78623 0.79564 0.81046 0.86164 0.87324 0.88908 0.89721 0.91304 0.92910 0.93124 0.94750 0.97063 0.98520 0.98805 1.02035 1.04705 1.05990 1.06465 1.10772 1.11187 1.13022 1.15014 1.17328 1.19344 1.25862 1.26365 1.29745 1.33134 1.36119 1.42115 1.45274 1.48248 5.13319 5.15196 5.26124 5.88216 5.91122 5.92649 7.45537 8.84353 22.30069 22.35069 22.44864 22.51047 22.52299 22.55525 22.61348 22.63005 22.64487 22.66484 22.71021 22.76438 31.45393 31.53943 31.54720 191.71286 217.74975 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 S N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.056954 0.220900 -0.047113 -0.099690 -0.589035 0.559303 -0.775052 -0.304740 -0.355109 -0.186968 -0.282830 0.253855 -0.220717 -0.232485 -0.223602 -0.775215 -0.071720 0.290434 0.302790 0.245332 0.245246 0.257022 0.233802 0.236250 0.232732 0.231333 0.252398 0.332449 0.327382 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 17 Cl S N N N C C C C C C C C C C C C -0.056954 0.220900 -0.047113 -0.099690 0.070796 0.559303 -0.181827 -0.304740 -0.109777 -0.186968 -0.037584 0.253855 0.036305 0.001316 0.012649 -0.058752 -0.071720 0.00000 2.26084277e-01 -1.89709300e-01 7.97345655e-01 2.75325092e+02 -1.63235053e+01 1.47732654e+02 3.89590406e+00 4.68987082e+00 1.39157150e+02 -57.1829 -5.4899 -0.0017 -0.0012 -0.0011 2.4304 4.0898 8.4129 18.4852 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 -57.1678 7.2775 18.3644 50.0942 51.7872 105.2654 144.2834 146.6472 186.1732 211.1622 213.0569 253.6844 278.1278 293.2899 353.1381 402.0164 416.7199 447.4257 466.4539 473.0856 510.3526 530.8343 531.9127 565.8660 572.9624 590.1598 639.3049 653.1435 662.0610 739.6846 768.4424 781.4251 817.2223 835.4418 840.2342 870.2799 885.7544 911.3894 951.1146 980.1979 986.8149 991.8489 1019.0745 1039.1569 1046.8289 1064.2608 1102.3617 1143.4829 1150.4885 1173.4515 1216.7374 1245.6811 1278.8377 1280.1140 1296.2838 1375.9670 1382.8425 1391.0169 1424.1843 1439.2702 1442.3402 1466.0851 1467.7913 1474.1341 1527.8540 1534.4201 1575.0728 1605.4057 1606.4872 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