Gaussian 09 GINC-KIMIK2073 CBGUSER 000068343 EM64L-G09RevD.01 4-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 191.6169999999999 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,11,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2/rA:21ClSNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s2s3s4;s6;s6;s7;s8;s9;s10;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26951.inp" -scrdir="/scratch/" chk=000068343.chk nprocshared=4 mem=3GB #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 000068343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 6 12 12 19 20 12 21 6 7 8 13 14 9 15 10 16 11 17 11 18 1.7211 1.8187 1.7604 1.3666 1.0141 1.0142 1.2947 1.0259 1.4916 1.3948 1.3949 1.0965 1.0965 1.395 1.0868 1.3949 1.0869 1.3948 1.087 1.3947 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 19 12 6 6 7 2 2 2 5 5 13 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 2 2 3 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 19 20 20 21 7 8 8 5 13 14 13 14 14 9 15 15 10 16 16 11 17 17 11 18 18 9 10 10 3 4 4 101.5178 121.4375 121.2455 117.317 108.8121 120.0069 119.9865 120.0066 112.5258 109.1779 109.1771 109.6169 109.6158 106.547 119.9916 120.7514 119.257 119.9937 120.7575 119.2488 120.0039 119.1918 120.8043 120.0025 119.1959 120.8016 119.9954 120.0028 120.0017 114.1997 120.7055 125.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 19 19 20 20 21 21 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 7 7 17 17 8 8 18 18 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 12 12 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 13 14 3 4 2 4 2 4 2 3 2 13 14 2 13 14 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 1 10 1 10 1 9 1 9 -179.9981 58.0597 -58.0579 -179.8721 0.004 179.9332 0.0634 -0.0581 -179.9279 -179.9243 -0.0625 90.0032 -148.3038 -31.6881 -89.9407 31.7523 148.3681 -179.9318 -0.0188 0.0121 179.9251 179.9364 0.0232 -0.0074 -179.9206 -0.0121 179.9584 -179.9264 0.0441 0.0027 -179.9657 179.9173 -0.0512 179.949 0.0074 -0.021 -179.9626 -179.9443 -0.0028 0.0236 179.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4271 LenP2D= 14047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.80D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00611 0.00813 0.01645 0.01732 0.02049 0.02148 0.02154 0.02158 0.02159 0.02160 0.02164 0.02183 0.02192 0.02996 0.04351 0.05563 0.06846 0.10257 0.12266 0.12804 0.14257 0.15210 0.15980 0.16001 0.16011 0.16205 0.17057 0.18012 0.20485 0.21880 0.22053 0.23159 0.24949 0.25397 0.25894 0.26164 0.28039 0.32431 0.33840 0.34366 0.35137 0.35163 0.35193 0.35364 0.39844 0.42273 0.42691 0.43546 0.45213 0.45525 0.46263 0.46492 0.46652 0.47857 0.54235 0.79865 RFO step: Lambda=-2.55450785D-08. 1 2 0.00088674 0.00000085 0.00000050 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.45483 3.61410 3.50875 2.62699 1.92376 1.92519 2.46564 1.95801 2.84970 2.67998 2.68458 2.08677 2.08066 2.67114 2.07228 2.66700 2.07083 2.65942 2.06693 2.66288 2.06736 1.73656 2.09977 2.11637 2.06675 2.02241 2.11487 2.09457 2.07369 1.97854 1.79402 1.82007 1.95395 1.96964 1.93604 2.11333 2.09124 2.07862 2.10988 2.07088 2.10241 2.06855 2.11159 2.10304 2.07203 2.11016 2.10098 2.07623 2.07806 2.12889 1.93113 2.09739 2.25466 1.73845 -0.37412 -2.39577 3.11565 -0.02409 3.10334 -0.04032 -0.01168 3.12785 3.10904 -0.03032 1.71059 -2.55275 -0.35365 -1.44261 0.57724 2.77634 3.13354 -0.00902 0.00342 -3.13915 -3.13375 0.01373 -0.00349 -3.13920 -0.00128 -3.14030 3.14128 0.00225 0.00144 3.13853 3.13704 -0.00905 -3.13944 -0.00086 -0.00040 3.13817 3.13935 0.00078 0.00223 -3.13634 -0.00004 -0.00003 0.00007 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00028 0.00046 -0.00002 0.00001 0.00000 -0.00016 -0.00004 0.00012 -0.00003 -0.00001 -0.00007 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00008 -0.00006 -0.00001 0.00021 0.00000 0.00003 -0.00003 0.00003 0.00016 0.00000 0.00006 -0.00013 -0.00009 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00006 -0.00006 0.00000 0.00006 -0.00005 -0.00001 0.00004 0.00006 -0.00010 -0.00018 -0.00003 0.00022 -0.00054 -0.00073 -0.00069 0.00158 0.00164 0.00181 0.00174 0.00109 0.00102 0.00046 0.00053 -0.00065 -0.00039 -0.00057 -0.00060 -0.00035 -0.00053 0.00009 0.00008 0.00004 0.00003 -0.00012 -0.00001 -0.00007 0.00004 0.00002 0.00001 0.00003 0.00002 0.00005 0.00010 -0.00006 -0.00002 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00010 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00008 0.00002 0.00013 -0.00016 -0.00018 0.00042 0.00044 0.00020 0.00022 0.00012 0.00010 0.00004 0.00010 0.00000 0.00003 0.00008 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00011 -0.00011 0.00010 -0.00013 -0.00008 0.00001 -0.00009 -0.00001 -0.00009 -0.00017 0.00014 0.00005 0.00009 0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00024 -0.00031 0.00050 -0.00004 0.00001 0.00000 -0.00014 -0.00002 0.00008 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00010 -0.00007 0.00000 0.00020 -0.00003 0.00004 -0.00001 0.00009 0.00015 0.00000 0.00008 -0.00012 -0.00019 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00005 -0.00005 0.00000 0.00005 -0.00004 0.00000 0.00003 0.00005 -0.00008 -0.00017 -0.00006 0.00023 -0.00046 -0.00070 -0.00056 0.00142 0.00146 0.00223 0.00218 0.00129 0.00124 0.00058 0.00064 -0.00060 -0.00029 -0.00058 -0.00057 -0.00026 -0.00055 0.00006 0.00006 0.00003 0.00003 0.00000 -0.00012 0.00003 -0.00009 -0.00006 0.00002 -0.00007 0.00002 -0.00004 -0.00008 0.00008 0.00004 0.00007 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00004 3.45459 3.61379 3.50925 2.62694 1.92376 1.92519 2.46550 1.95800 2.84978 2.67996 2.68457 2.08673 2.08070 2.67113 2.07227 2.66699 2.07082 2.65944 2.06694 2.66289 2.06737 1.73655 2.09987 2.11630 2.06674 2.02261 2.11483 2.09461 2.07368 1.97864 1.79418 1.82006 1.95403 1.96952 1.93585 2.11332 2.09126 2.07860 2.10988 2.07091 2.10238 2.06860 2.11154 2.10304 2.07208 2.11012 2.10098 2.07626 2.07811 2.12881 1.93096 2.09733 2.25489 1.73799 -0.37482 -2.39633 3.11707 -0.02263 3.10557 -0.03814 -0.01039 3.12909 3.10962 -0.02968 1.70999 -2.55304 -0.35423 -1.44318 0.57698 2.77579 3.13360 -0.00896 0.00344 -3.13912 -3.13376 0.01361 -0.00347 -3.13929 -0.00134 -3.14028 3.14121 0.00227 0.00140 3.13845 3.13712 -0.00901 -3.13937 -0.00081 -0.00042 3.13814 3.13934 0.00078 0.00226 -3.13630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.004501 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.003450e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 6 12 12 19 20 12 21 6 7 8 13 14 9 15 10 16 11 17 11 18 1.8282 1.9125 1.8567 1.3901 1.018 1.0188 1.3048 1.0361 1.508 1.4182 1.4206 1.1043 1.101 1.4135 1.0966 1.4113 1.0958 1.4073 1.0938 1.4091 1.094 -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 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 6 12 12 19 12 6 6 7 2 2 2 5 5 13 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 2 2 3 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 19 20 20 21 7 8 8 5 13 14 13 14 14 9 15 15 10 16 16 11 17 17 11 18 18 9 10 10 3 4 4 99.4973 120.3079 121.2592 118.416 115.8758 121.173 120.01 118.8138 113.3623 102.7898 104.2822 111.9532 112.8523 110.927 121.0849 119.819 119.0961 120.8871 118.6526 120.4594 118.5191 120.9853 120.4954 118.7185 120.9035 120.3775 118.9592 119.0643 121.9763 110.6459 120.1718 129.1822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 19 19 20 20 21 21 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 7 7 17 17 8 8 18 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 12 12 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 13 14 3 4 2 4 2 4 2 3 2 13 14 2 13 14 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 1 10 1 10 1 9 1 99.6057 -21.4355 -137.2676 178.5138 -1.3801 177.8083 -2.31 -0.669 179.2127 178.1348 -1.7371 98.0096 -146.2618 -20.2626 -82.6553 33.0733 159.0725 179.5386 -0.517 0.1957 -179.8599 -179.5508 0.7864 -0.2001 -179.8628 -0.0733 -179.926 179.9818 0.1292 0.0824 179.8247 179.739 -0.5186 -179.8765 -0.0494 -0.0231 179.804 179.8718 0.0449 0.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.6169999999999 AuxInfo=1/0/N:7,8,9,10,6,5,11,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2/rA:21ClSNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s2s3s4;s6;s6;s7;s8;s9;s10;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.905073 0.000000 9.536281 2.634187 0.000000 8.864253 2.665168 2.361858 0.000000 4.510721 2.758798 5.308798 4.354526 0.000000 6.002282 1.818714 4.046579 2.863896 1.491562 0.000000 4.000122 3.551010 6.057946 5.194191 1.394825 2.500239 0.000000 4.000146 3.550143 6.056012 5.193896 1.394855 2.500009 2.416013 0.000000 2.703254 4.754068 7.328516 6.558517 2.415920 3.782018 1.394957 2.789692 0.000000 2.703337 4.753455 7.326944 6.558278 2.415954 3.781868 2.789740 1.394937 2.415814 0.000000 1.721062 5.252963 7.886634 7.143439 2.789659 4.281221 2.416021 2.415970 1.394768 1.394749 0.000000 8.532631 1.760421 1.366578 1.294732 4.140478 2.772253 4.955087 4.954438 6.274265 6.273768 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22405 0.97428 1.01000 1.08712 0.92262 1.78386 1.80365 1.80155 0.22822 0.22687 0.22763 0.69025 0.93933 0.90601 0.53790 0.95281 0.94621 0.74101 1.22740 0.97685 1.00860 1.07954 0.81464 1.78968 1.81102 1.79718 0.21157 0.20896 0.21092 0.59736 0.86106 0.68757 0.28139 0.92479 0.53273 1.15905 0.83139 0.81928 0.69869 0.96259 1.22740 0.97604 0.17778 0.55339 0.20570 1.15975 0.83047 0.88140 0.76724 1.00142 0.94930 0.99432 0.11531 0.37216 0.22660 1.17433 0.81396 0.75413 0.35877 0.89805 0.92873 0.78690 -0.18775 -0.22228 0.19379 1.17420 0.81410 0.71603 0.86911 0.87046 0.98606 0.85050 0.07282 0.35673 0.12740 1.17437 0.81401 0.75525 0.52965 0.92033 0.94281 0.76719 0.07183 0.16839 0.23248 1.17437 0.81401 0.75524 0.52966 0.92034 0.94270 0.76725 0.07182 0.16790 0.23276 1.17435 0.81405 0.75351 0.49666 0.92372 0.93050 0.77975 0.02869 0.07591 0.22158 1.17435 0.81405 0.75351 0.49664 0.92371 0.93061 0.77969 0.02849 0.07645 0.22127 1.17436 0.81399 0.75374 0.60840 0.79828 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3.668509 0.000000 6.153864 1.912500 4.152708 2.928186 1.507997 0.000000 4.108546 3.761834 6.141431 5.059461 1.418187 2.549374 0.000000 4.110271 3.592436 5.051787 3.482692 1.420620 2.536760 2.443654 0.000000 2.795423 4.965801 7.148712 6.031137 2.465614 3.851016 1.413506 2.832888 0.000000 2.798401 4.834821 6.227211 4.771864 2.463418 3.839445 2.828808 1.411313 2.463035 0.000000 1.828218 5.384274 7.161111 5.886541 2.817735 4.325662 2.424468 2.426659 1.407307 1.409138 0.000000 7.770063 1.856748 1.390141 1.304762 3.748447 2.876981 4.996678 3.853881 6.049913 5.135873 6.081822 0.000000 6.637355 2.410835 3.997370 2.251230 2.176825 1.104272 3.411287 2.715645 4.595671 4.098571 4.840807 2.628677 0.000000 6.663385 2.430825 4.862769 3.829090 2.185400 1.101040 2.705381 3.446206 4.105623 4.628541 4.863949 3.683107 1.816661 0.000000 4.965198 3.863896 6.456732 5.573604 2.181847 2.764918 1.096602 3.440329 2.169802 3.925393 3.416788 5.365760 3.739876 2.488012 0.000000 4.980174 3.542645 4.451487 2.643841 2.170703 2.722188 3.431241 1.095837 3.928633 2.181895 3.427018 3.263498 2.507510 3.761339 4.339020 0.000000 2.922408 5.794059 8.084302 7.076446 3.459741 4.735344 2.187741 3.926616 1.093773 3.450603 2.176952 7.025594 5.547423 4.811219 2.509935 5.022388 0.000000 2.924606 5.597563 6.605909 5.107818 3.458253 4.720533 3.922749 2.185083 3.449708 1.093999 2.177535 5.598475 4.812826 5.588096 5.019309 2.528716 4.347071 0.000000 9.351275 3.659148 1.018009 2.731689 5.753391 4.971486 6.978541 5.631406 7.924779 6.756215 7.803856 2.096941 4.659412 5.731282 7.367313 4.887371 8.897983 6.995271 0.000000 9.061966 2.715505 1.018769 3.326773 5.312595 4.477133 6.306990 5.545570 7.328429 6.676521 7.466486 2.107173 4.538473 5.059199 6.503897 5.103337 8.182753 7.133298 1.749656 0.000000 8.203667 3.697834 2.639408 1.036136 4.618935 3.950192 6.025558 4.236905 6.919064 5.416882 6.637630 1.988967 3.189968 4.832761 6.586990 3.259605 7.985025 5.574965 2.530936 3.644251 0.000000 1.7683331 0.2821120 0.2623533 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= 147 147 147 147 147 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4333 LenP2D= 14257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.28D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1276.84030792546 -1276.77555974625 0.064748179215 -1277.04277416794 -0.267214421688 -1276.98367568370 0.059098484237 -1277.11293768518 -0.129262001478 -1277.12460182106 -0.011664135884 -1277.12513924201 -0.000537420952 -1277.12527304046 -0.000133798447 -1277.12527891778 -0.000005877315 -1277.12530354327 -0.000024625495 -1277.12530374189 -0.000000198614 -1277.12530374988 -0.000000007991 -1277.12530388814 -0.000000138263 -1277.12530390666 -0.000000018515 -1277.12530390787 -0.000000001216 -1277.12530390788 -0.000000000010 -1277.12530390788 -0.000000000001 -1277.12530391 17 1.273563592910e+03 -4.621810494686e+03 1.267655745089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41644187e+00 -4.77834041e-03 -5.14347368e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.045352433 -0.000049272 -0.009155066 0.017222653 -0.000097325 -0.038890253 -0.010634534 -0.000082774 -0.025820978 0.004665399 0.000176203 0.020001436 -0.016800899 -0.000051986 -0.002858684 0.005744457 0.000182294 0.031498941 0.003308262 0.006741513 -0.001002593 0.003284588 -0.006797462 -0.000952715 0.004674230 0.014024944 -0.000696944 0.004667588 -0.014022163 -0.000609099 -0.029505995 0.000057072 0.005672227 -0.009408368 -0.000144469 0.012154551 -0.005715089 -0.002641543 0.000534776 -0.005709223 0.002619511 0.000496272 -0.003802894 0.004361885 0.000546224 -0.003786986 -0.004292668 0.000576200 0.004680326 0.003589547 -0.000768932 0.004684733 -0.003624190 -0.000749530 -0.001963838 0.000023383 0.002723388 -0.000263171 -0.000018145 -0.004976387 -0.010693674 0.000045648 0.012277165 0.045352433 0.011736510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1277.14433049450 -1277.14434413373 -0.000013639222 -1277.14434383643 0.000000297296 -1277.14434427568 -0.000000439253 -1277.14434429703 -0.000000021348 -1277.14434430167 -0.000000004634 -1277.14434430170 -0.000000000039 -1277.14434430170 0.000000000009 -1277.14434430 8 1.272652555142e+03 -4.616834350697e+03 1.265919619594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 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 -100.697056 -88.089212 -14.032531 -13.979621 -10.006025 -9.963591 -9.928389 -9.921668 -9.917613 -9.915988 -9.915111 -9.908663 -9.176088 -7.690498 -7.001759 -6.988183 -6.987835 -5.713890 -5.708753 -5.699767 -0.881880 -0.805226 -0.793994 -0.762871 -0.718396 -0.685180 -0.667565 -0.604088 -0.559799 -0.542460 -0.520846 -0.497905 -0.479490 -0.455028 -0.429940 -0.412381 -0.387052 -0.380741 -0.377607 -0.356317 -0.350582 -0.340845 -0.321178 -0.312413 -0.300358 -0.274941 -0.263369 -0.234385 -0.225251 -0.221506 -0.213817 -0.199441 -0.054102 -0.046001 -0.011696 -0.008077 0.000961 0.015301 0.058950 0.089950 0.101719 0.106222 0.109953 0.131141 0.146807 0.149155 0.158635 0.163288 0.180117 0.203031 0.213656 0.226480 0.258589 0.275391 0.289937 0.293849 0.297653 0.309238 0.326573 0.333891 0.341663 0.347008 0.357569 0.362659 0.372828 0.377772 0.389943 0.395661 0.408618 0.418075 0.427182 0.432474 0.443594 0.449953 0.480560 0.486408 0.509564 0.510552 0.521613 0.537883 0.565982 0.580082 0.613275 0.626528 0.630213 0.638327 0.677338 0.687312 0.693573 0.721239 0.730464 0.751026 0.780637 0.798136 0.836203 0.850012 0.897134 0.913488 0.930029 0.960266 0.966441 0.991770 1.021195 1.043542 1.061681 1.090364 1.133453 1.179462 1.250273 1.289775 1.307232 1.364060 1.408553 1.461312 5.137564 5.142733 5.226169 5.880415 5.911465 5.915876 7.396523 8.803619 22.279239 22.377191 22.506713 22.565660 22.599398 22.655253 22.684336 22.773823 31.423876 31.511581 191.639204 217.703922 137.016908 121.096133 22.046999 22.048133 15.960768 15.956788 15.956053 15.955999 15.954944 15.954847 15.955133 15.954689 21.398054 18.392279 20.479158 20.497434 20.497478 17.452105 17.460287 17.472732 1.902381 1.856965 2.047095 2.160623 1.977742 1.615358 2.107344 1.768489 1.444653 1.825118 1.552185 1.428634 1.556923 1.362005 1.280383 1.459781 1.254618 1.348318 1.588409 1.289348 1.342019 1.288994 1.706575 1.462652 1.691272 1.862424 2.372898 1.144140 1.812598 1.752852 1.692862 1.863698 1.697331 1.376711 2.242752 2.371608 1.905945 1.991588 1.567024 1.535495 1.489141 1.301836 1.385983 1.313374 1.265379 1.294715 1.342485 1.381234 1.435195 1.057630 0.952609 1.701629 1.329907 1.138468 1.268761 1.364235 1.389878 1.294272 1.383734 1.549974 1.624923 1.792280 1.747852 1.917133 1.774432 1.612159 1.983989 1.673680 1.761544 2.023160 1.966786 1.929664 2.250844 2.511007 2.320875 1.944675 2.055813 2.275667 2.663773 2.774097 2.417881 2.435483 3.031296 2.407109 2.838974 2.434184 2.680290 2.413125 3.003753 2.496602 2.600859 2.602629 2.878693 2.913803 2.655946 2.758018 2.791991 2.986936 3.152766 3.103070 2.920162 2.969549 2.859676 3.074966 3.008389 3.505285 2.699265 2.725060 2.761495 3.232727 2.667749 2.853122 3.632854 3.084831 13.839880 13.885592 13.883387 16.519691 16.515836 16.580785 29.728811 34.854365 57.408091 57.399627 57.409696 57.407915 57.402271 57.385205 57.395504 57.382108 80.072755 80.069188 495.183568 561.907905 1.272652555142D+03 PT2453.900S Sun Jun 4 05:16:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S N N C C C C C C C C H H H H H H H H H -0.006168 0.237709 -0.611293 -0.297943 0.501376 -0.837391 -0.376298 -0.376048 -0.198717 -0.198764 -0.167435 -0.126799 0.295934 0.295942 0.251376 0.251330 0.254200 0.254216 0.324364 0.321710 0.208699 0.00000 -9.96359 -9.92839 -9.92167 -9.91761 -9.91599 -9.91511 -9.90866 -9.17609 -7.69050 -7.00176 -6.98818 -6.98783 -5.71389 -5.70875 -5.69977 -0.88188 -0.80523 -0.79399 -0.76287 -0.71840 -0.68518 -0.66757 -0.60409 -0.55980 -0.54246 -0.52085 -0.49790 -0.47949 -0.45503 -0.42994 -0.41238 -0.38705 -0.38074 -0.37761 -0.35632 -0.35058 -0.34085 -0.32118 -0.31241 -0.30036 -0.27494 -0.26337 -0.23438 -0.22525 -0.22151 -0.21382 -0.19944 -0.05410 -0.04600 -0.01170 -0.00808 0.00096 0.01530 0.05895 0.08995 0.10172 0.10622 0.10995 0.13114 0.14681 0.14915 0.15864 0.16329 0.18012 0.20303 0.21366 0.22648 0.25859 0.27539 0.28994 0.29385 0.29765 0.30924 0.32657 0.33389 0.34166 0.34701 0.35757 0.36266 0.37283 0.37777 0.38994 0.39566 0.40862 0.41808 0.42718 0.43247 0.44359 0.44995 0.48056 0.48641 0.50956 0.51055 0.52161 0.53788 0.56598 0.58008 0.61327 0.62653 0.63021 0.63833 0.67734 0.68731 0.69357 0.72124 0.73046 0.75103 0.78064 0.79814 0.83620 0.85001 0.89713 0.91349 0.93003 0.96027 0.96644 0.99177 1.02119 1.04354 1.06168 1.09036 1.13345 1.17946 1.25027 1.28978 1.30723 1.36406 1.40855 1.46131 5.13756 5.14273 5.22617 5.88041 5.91147 5.91588 7.39652 8.80362 22.27924 22.37719 22.50671 22.56566 22.59940 22.65525 22.68434 22.77382 31.42388 31.51158 191.63920 217.70392 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 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0.08772 -0.24299 -0.05090 -0.05477 -0.18949 0.20855 0.09760 -0.06560 -0.40243 -0.36624 0.73769 0.61674 2.08555 0.12615 0.53422 -0.11737 -1.32517 0.05305 -0.07250 0.51144 -0.31050 -0.08209 0.37847 -0.23920 0.28614 0.21887 0.05292 0.04467 -0.34530 0.19559 0.68806 0.34916 -0.00291 0.09543 0.01333 -0.00470 0.00263 0.00839 -0.12430 0.00223 -0.00295 -0.01810 -0.00508 0.01102 -0.01077 0.02996 0.00870 0.01588 -0.01915 -0.00901 -0.02374 0.00031 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22403 0.97451 1.01055 1.08662 0.92852 1.78604 1.80053 1.80102 0.22866 0.22752 0.22803 0.71007 0.89467 0.89505 0.64948 0.92180 0.95656 0.74106 1.22733 0.97794 1.00815 1.08038 0.84959 1.79765 1.79688 1.80050 0.21127 0.21123 0.21097 0.68606 0.67830 0.72088 0.60502 0.57323 0.67976 1.15908 0.83139 0.81986 0.70869 1.05486 1.03811 1.05430 0.31978 0.29040 0.32422 1.15970 0.83057 0.87264 0.76293 1.03796 0.92162 0.99134 0.34110 0.12052 0.30996 1.17441 0.81405 0.75861 0.35740 0.88477 0.91421 0.78140 -0.17242 -0.25484 0.18372 1.17432 0.81411 0.71446 0.90677 0.85504 0.96552 0.82924 0.11814 0.31880 0.18491 1.17441 0.81406 0.75432 0.54757 0.90031 0.93687 0.76973 0.05857 0.20185 0.23592 1.17441 0.81403 0.75616 0.56076 0.92315 0.92603 0.75667 0.11171 0.09886 0.22392 1.17438 0.81411 0.75375 0.51602 0.92750 0.90594 0.78373 0.12288 -0.01340 0.22231 1.17438 0.81409 0.75401 0.51586 0.89476 0.94244 0.77939 -0.04002 0.15364 0.21925 1.17452 0.81399 0.75272 0.64094 0.77602 0.92892 0.82160 -0.01873 -0.02242 0.23063 1.17454 0.81448 0.77677 0.37068 0.80429 0.86531 0.83465 0.17324 0.12392 0.12540 0.49552 0.17458 0.51062 0.21588 0.51517 0.24814 0.50924 0.20832 0.51187 0.23470 0.51177 0.23617 0.49158 0.18788 0.48905 0.17946 0.50016 0.26875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S N N C C C C C C C C H H H H H H H H H -0.067477 0.143808 -0.600696 -0.348341 0.558682 -0.881317 -0.393604 -0.345688 -0.207234 -0.207810 -0.098197 -0.063269 0.329906 0.273497 0.236681 0.282444 0.253431 0.252066 0.320540 0.331489 0.231088 0.00000 -1.76286198e+00 -1.14930251e-01 -3.15866164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4807 -0.2921 -0.8029 4.5615 -73.1968 -76.8120 -86.3654 12.1880 9.0419 1.4703 5.5946 1.9794 -7.5740 12.1880 9.0419 1.4703 -155.5692 -10.0418 15.4317 -7.7829 -27.2776 -35.7492 -21.9179 1.5139 11.7980 -3.9790 -3743.1288 -620.8768 -298.0965 442.5630 255.3252 224.1328 -19.3705 54.1953 -26.9138 -731.6713 -689.2322 -165.3816 -11.6276 1.3433 51.6356 0 -1277.1443443 8.282E-9 2.118E-5 4.1594585,1.4716421,-5.6311005,9.0615011,6.7224594,1.09312 C01 [X(C8H9Cl1N2S1)] -1.762862 -0.1149303 -0.3158662 @ -0.000035947 0.000017446 0.000008924 0.000051967 0.000054332 0.000012488 0.000021219 0.000002375 -0.000004735 0.000002273 0.000023825 -0.000028572 0.000023766 -0.000001908 -0.000002528 -0.000036893 -0.000027666 -0.000029709 -0.000009258 0.000004359 0.000007923 0.000000791 -0.000009731 -0.000008716 -0.000007997 -0.000004545 0.000001138 -0.000002625 0.000014585 -0.000001422 0.000045695 -0.000022056 -0.000012356 -0.000052485 -0.000080832 0.000040063 0.000004575 0.000021330 0.000003919 -0.000001124 0.000002955 0.000012227 0.000001718 -0.000001260 0.000005739 0.000000022 0.000001410 -0.000000113 -0.000000690 0.000003435 0.000004073 -0.000001262 -0.000000940 -0.000003025 -0.000010303 0.000008659 0.000000761 0.000004463 0.000002746 -0.000000217 0.000002095 -0.000008519 -0.000005860 191.6169999999999 AuxInfo=1/0/N:7,8,9,10,6,5,11,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2/rA:21ClSNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s2s3s4;s6;s6;s7;s8;s9;s10;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000068343 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.6169999999999 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,11,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2/rA:21ClSNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s2s3s4;s6;s6;s7;s8;s9;s10;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28065.inp" -scrdir="/scratch/" chk=000068343-Freq.chk nprocshared=4 mem=3GB #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 000068343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000046 0.020333 0.008746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.756308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 801.1178374259 154 348 154 52 52 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 21 21 21 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 0 191.6169999999999 AuxInfo=1/0/N:7,8,9,10,6,5,11,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2/rA:21ClSNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s2s3s4;s6;s6;s7;s8;s9;s10;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.139309 0.000000 8.770937 2.683316 0.000000 7.543212 2.754107 2.434498 0.000000 4.645953 2.866880 4.986564 3.668509 0.000000 6.153864 1.912499 4.152709 2.928187 1.507997 0.000000 4.108546 3.761834 6.141432 5.059461 1.418187 2.549374 0.000000 4.110271 3.592436 5.051788 3.482692 1.420620 2.536761 2.443654 0.000000 2.795422 4.965801 7.148713 6.031137 2.465614 3.851016 1.413507 2.832889 0.000000 2.798401 4.834821 6.227212 4.771865 2.463418 3.839445 2.828808 1.411313 2.463035 0.000000 1.828218 5.384273 7.161111 5.886541 2.817735 4.325662 2.424468 2.426659 1.407306 1.409137 0.000000 7.770063 1.856748 1.390142 1.304762 3.748447 2.876981 4.996678 3.853881 6.049913 5.135873 6.081822 0.000000 6.637355 2.410834 3.997371 2.251231 2.176824 1.104272 3.411286 2.715644 4.595670 4.098571 4.840806 2.628677 0.000000 6.663385 2.430824 4.862770 3.829090 2.185400 1.101040 2.705381 3.446206 4.105624 4.628542 4.863949 3.683106 1.816660 0.000000 4.965198 3.863896 6.456732 5.573605 2.181847 2.764918 1.096602 3.440330 2.169802 3.925393 3.416787 5.365759 3.739876 2.488013 0.000000 4.980174 3.542645 4.451488 2.643842 2.170703 2.722188 3.431242 1.095837 3.928633 2.181895 3.427018 3.263498 2.507510 3.761339 4.339020 0.000000 2.922408 5.794059 8.084302 7.076446 3.459741 4.735344 2.187741 3.926617 1.093773 3.450603 2.176952 7.025594 5.547423 4.811220 2.509935 5.022388 0.000000 2.924607 5.597563 6.605909 5.107818 3.458253 4.720532 3.922748 2.185083 3.449708 1.093999 2.177535 5.598474 4.812825 5.588096 5.019309 2.528715 4.347072 0.000000 9.351276 3.659148 1.018009 2.731689 5.753391 4.971486 6.978541 5.631406 7.924780 6.756216 7.803856 2.096941 4.659412 5.731282 7.367313 4.887372 8.897984 6.995271 0.000000 9.061966 2.715505 1.018769 3.326773 5.312595 4.477133 6.306990 5.545570 7.328429 6.676522 7.466486 2.107173 4.538472 5.059199 6.503897 5.103338 8.182753 7.133297 1.749656 0.000000 8.203666 3.697834 2.639408 1.036135 4.618934 3.950192 6.025557 4.236905 6.919064 5.416882 6.637630 1.988967 3.189968 4.832761 6.586990 3.259605 7.985025 5.574964 2.530936 3.644251 0.000000 C8H9ClN2S 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 0 191.6169999999999 AuxInfo=1/0/N:7,8,9,10,6,5,11,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2/rA:21ClSNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s2s3s4;s6;s6;s7;s8;s9;s10;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7683331 0.2821120 0.2623533 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= 4851 NPrTT= 23713 LenC2= 4333 LenP2D= 14257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.28D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1276.88387281940 -1276.74309080745 0.140782011952 -1277.05211392257 -0.309023115116 -1277.01756693879 0.034546983776 -1277.11192491867 -0.094357979873 -1277.14352651742 -0.031601598758 -1277.14421714306 -0.000690625636 -1277.14430025015 -0.000083107086 -1277.14430810318 -0.000007853039 -1277.14434807051 -0.000039967329 -1277.14434724631 0.000000824203 -1277.14434834772 -0.000001101407 -1277.14434842280 -0.000000075086 -1277.14434846944 -0.000000046639 -1277.14434847182 -0.000000002382 -1277.14434847210 -0.000000000280 -1277.14434847211 -0.000000000004 -1277.14434847 17 1.272652706628e+03 -4.616834722464e+03 1.265919829938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096347. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 3.20D+02 1.01D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 6.91D+01 1.38D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 5.27D-01 1.25D-01. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 5.72D-04 3.90D-03. 47 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 8.34D-08 2.61D-05. 7 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 1.31D-11 4.41D-07. 3 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 2.88D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.978 5.634 120.990 -0.385 -8.742 78.836 301.130 3.208 249.367 -0.201 -34.715 153.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.100S Sun Jun 4 05:19:53 2017 -100.69706 -88.08920 -14.03252 -13.97962 -10.00602 -9.96359 -9.92838 -9.92167 -9.91761 -9.91599 -9.91511 -9.90866 -9.17609 -7.69049 -7.00176 -6.98818 -6.98784 -5.71388 -5.70875 -5.69976 -0.88188 -0.80523 -0.79399 -0.76287 -0.71839 -0.68518 -0.66756 -0.60409 -0.55980 -0.54246 -0.52084 -0.49790 -0.47949 -0.45503 -0.42994 -0.41238 -0.38705 -0.38074 -0.37761 -0.35631 -0.35058 -0.34084 -0.32118 -0.31241 -0.30036 -0.27494 -0.26338 -0.23439 -0.22525 -0.22150 -0.21382 -0.19944 -0.05410 -0.04600 -0.01169 -0.00807 0.00097 0.01531 0.05896 0.08995 0.10172 0.10623 0.10996 0.13114 0.14681 0.14916 0.15864 0.16329 0.18012 0.20302 0.21366 0.22650 0.25863 0.27540 0.29000 0.29392 0.29767 0.30925 0.32657 0.33389 0.34169 0.34702 0.35759 0.36268 0.37283 0.37775 0.38995 0.39568 0.40871 0.41807 0.42719 0.43246 0.44359 0.44996 0.48057 0.48641 0.50958 0.51055 0.52160 0.53788 0.56599 0.58007 0.61328 0.62652 0.63021 0.63831 0.67735 0.68732 0.69356 0.72127 0.73045 0.75101 0.78064 0.79813 0.83622 0.85003 0.89714 0.91349 0.93003 0.96026 0.96646 0.99177 1.02119 1.04357 1.06168 1.09041 1.13346 1.17946 1.25031 1.28981 1.30724 1.36406 1.40855 1.46131 5.13753 5.14277 5.22620 5.88041 5.91145 5.91587 7.39653 8.80363 22.27924 22.37719 22.50671 22.56566 22.59940 22.65526 22.68434 22.77383 31.42388 31.51158 191.63921 217.70392 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 Cl S N N C C C C C C C C H H H H H H H H H -0.067417 0.143847 -0.600716 -0.348415 0.558756 -0.881390 -0.393606 -0.345766 -0.207126 -0.207781 -0.098358 -0.063179 0.329926 0.273489 0.236672 0.282489 0.253416 0.252049 0.320533 0.331478 0.231100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S N N C C C C C C C C -0.067417 0.143847 0.051295 -0.117315 0.558756 -0.277975 -0.156934 -0.063277 0.046290 0.044268 -0.098358 -0.063179 0.00000 -1.74022073e+00 -3.25728592e-01 -2.92962627e-01 1.83978398e+02 5.63408330e+00 1.20989917e+02 -3.84801158e-01 -8.74219478e+00 7.88357539e+01 -7.8072 -0.0023 -0.0016 0.0021 5.1349 12.4121 22.6472 42.9913 51.3997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4801 42.9497 51.3467 70.6030 162.3505 174.2361 258.1871 298.5476 335.7995 349.6207 376.9198 402.2448 409.5986 420.7439 458.1810 499.9636 557.2795 587.9348 613.7103 625.0714 640.1440 719.1496 725.9086 800.6934 830.0812 847.8482 884.6998 954.1264 984.7089 989.4496 1001.3813 1046.0979 1069.9712 1102.9109 1180.2921 1183.5565 1221.5714 1253.5656 1287.4919 1297.6721 1378.9037 1399.2671 1439.7941 1476.4190 1586.4660 1599.3656 1615.2384 1641.5092 3013.5494 3106.7167 3129.7779 3139.7383 3167.7680 3171.2088 3378.6704 3527.5093 3674.5676 5.0581 4.5133 5.1880 11.9182 9.2899 7.5645 3.6010 6.3803 1.0907 2.6911 5.3294 3.4176 2.9228 1.2910 7.0483 3.6560 3.0008 2.7771 4.9152 6.7642 6.5723 1.4614 3.3009 4.4596 1.3643 1.4670 1.7281 1.3680 1.3753 1.6993 4.2156 1.5691 2.6642 1.3567 1.0806 1.1197 3.2586 1.1877 2.6831 1.2795 7.2718 2.6263 1.1293 2.4667 7.3753 6.1380 1.4880 2.7229 1.0614 1.1042 1.0899 1.0907 1.0952 1.0960 1.0770 1.0450 1.1042 0.0015 0.0049 0.0081 0.0350 0.1443 0.1353 0.1414 0.3351 0.0725 0.1938 0.4461 0.3258 0.2889 0.1347 0.8718 0.5384 0.5491 0.5656 1.0907 1.5571 1.5868 0.4453 1.0248 1.6845 0.5539 0.6213 0.7969 0.7337 0.7857 0.9802 2.4906 1.0117 1.7971 0.9723 0.8869 0.9241 2.8649 1.0996 2.6205 1.2695 8.1463 3.0296 1.3793 3.1680 10.9368 9.2506 2.2874 4.3228 5.6790 6.2789 6.2902 6.3348 6.4753 6.4940 7.2439 7.6610 8.7847 4.3279 6.1769 1.1070 4.9252 2.9612 5.2433 3.6627 0.9635 5.2904 4.9927 34.0197 20.5839 0.0728 278.5126 2.0535 22.6742 22.3634 74.9454 25.0526 0.9793 16.1621 88.3833 14.4749 35.1372 13.6342 39.2364 12.3432 0.3024 9.1023 127.6859 34.8683 5.4376 33.6733 11.0742 0.5547 2.2857 10.0895 27.5912 196.7852 2.2446 0.7918 6.4640 25.6516 82.1728 1.0177 12.3585 93.3526 253.9213 24.6117 7.0489 11.3273 0.5589 6.1709 3.2990 18.7100 39.5911 24.8237 17 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.07 -0.05 -0.06 -0.03 0.10 0.10 0.25 -0.10 -0.18 0.06 -0.02 -0.05 -0.02 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