Gaussian 09 GINC-KIMIK2026 CBGUSER 000078619 EM64L-G09RevD.01 13-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 163.5374 0 1 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s1s4;s4;s5s6;s5s7;s3s5;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30442.inp" -scrdir="/scratch/" chk=000078619.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 5 5 6 7 7 8 9 10 11 11 11 6 4 11 10 6 7 8 9 10 8 9 12 13 14 15 16 17 18 1.7251 1.3632 1.4259 1.2341 1.3948 1.3949 1.3949 1.3949 1.4545 1.3947 1.3948 1.0844 1.088 1.0871 1.1032 1.0954 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 6 8 8 9 1 1 4 4 4 9 5 5 6 5 5 7 3 3 5 2 2 2 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 9 10 10 4 8 8 9 12 12 6 13 13 7 14 14 5 15 15 16 17 18 17 18 18 116.9946 121.2497 118.7441 120.0062 119.995 120.0276 119.9774 120.962 119.0362 120.0018 119.9925 124.3381 115.6694 120.0011 119.9796 120.0193 120.0034 121.2002 118.7964 123.0843 120.2316 116.6841 111.7105 111.7083 107.0366 112.5254 106.7245 106.7193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 4 2 2 7 7 2 2 6 6 9 9 10 10 8 8 10 10 8 8 9 9 1 1 4 4 4 4 12 12 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 6 7 16 17 18 1 8 1 8 9 12 9 12 6 13 6 13 7 14 7 14 3 15 3 15 5 13 5 13 5 14 5 14 -179.9977 -0.0755 63.5592 -63.478 -179.9557 -0.1042 179.9307 179.9746 0.0095 -179.9374 0.0586 -0.0142 179.9818 -0.0047 -179.9993 -179.9911 0.0144 0.0 -179.9929 179.9863 -0.0065 179.9542 -0.0143 -0.0322 179.9993 -179.9657 0.0288 0.0 179.9945 0.0095 -179.9975 -179.9869 0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3324 LenP2D= 11637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.90D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01349 0.01368 0.01911 0.02153 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02179 0.07207 0.09914 0.10771 0.12417 0.15076 0.16000 0.16000 0.16026 0.16110 0.16201 0.20181 0.22083 0.22574 0.23757 0.24105 0.24991 0.25105 0.27531 0.31144 0.33375 0.33878 0.34193 0.34354 0.34992 0.35154 0.35705 0.37480 0.38468 0.42326 0.42831 0.45554 0.46448 0.46487 0.50144 0.55434 0.87753 RFO step: Lambda=-6.78394243D-07. 1 2 0.00045199 0.00000016 0.00000123 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.42612 2.61925 2.77754 2.38406 2.69280 2.69048 2.68724 2.68139 2.79641 2.64296 2.65294 2.06661 2.07086 2.06961 2.11628 2.09055 2.09054 2.07615 2.06301 2.03668 2.17470 2.07181 2.08384 2.08462 2.11472 2.08070 2.08956 2.11293 2.09990 2.09174 2.09154 2.09370 2.09951 2.08998 2.10420 2.06458 2.11441 2.17538 2.10549 2.00232 1.93888 1.93888 1.82678 1.92060 1.91838 1.91839 3.14137 -0.00025 1.07233 -1.07179 -3.14133 0.00000 3.14159 -3.14157 0.00002 -3.14158 0.00000 -0.00001 3.14156 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00001 -3.14133 -0.00025 0.00026 3.14135 3.14158 -0.00002 -0.00001 3.14158 0.00000 3.14158 -3.14158 0.00001 -0.00001 -0.00014 0.00016 0.00005 0.00003 0.00018 0.00006 0.00017 0.00017 0.00023 0.00019 0.00006 0.00002 0.00002 0.00007 -0.00005 -0.00005 0.00011 0.00011 0.00001 0.00000 -0.00001 -0.00005 0.00007 -0.00002 0.00008 -0.00008 0.00000 0.00000 0.00017 -0.00016 0.00005 -0.00001 -0.00004 0.00001 0.00009 -0.00010 0.00003 0.00001 -0.00004 -0.00005 -0.00005 0.00002 0.00011 -0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00004 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 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00003 -0.00019 0.00000 0.00007 0.00025 0.00010 0.00018 0.00025 0.00029 0.00024 0.00008 0.00000 0.00001 0.00006 -0.00002 -0.00002 0.00016 0.00060 -0.00016 0.00018 -0.00002 -0.00011 0.00013 -0.00001 0.00014 -0.00011 -0.00004 -0.00001 0.00050 -0.00050 0.00012 -0.00006 -0.00006 0.00005 0.00017 -0.00022 0.00017 -0.00017 0.00001 -0.00004 -0.00004 -0.00044 0.00052 -0.00003 -0.00003 0.00001 0.00001 0.00030 -0.00032 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00020 0.00020 -0.00020 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00037 0.00070 0.00002 -0.00006 0.00011 0.00000 0.00018 0.00016 0.00018 0.00017 0.00008 0.00003 0.00004 0.00015 -0.00015 -0.00015 0.00016 -0.00029 0.00030 -0.00027 -0.00003 -0.00009 0.00016 -0.00006 0.00020 -0.00024 0.00004 0.00000 0.00057 -0.00057 0.00006 0.00007 -0.00014 0.00002 0.00040 -0.00043 -0.00004 0.00028 -0.00025 -0.00029 -0.00029 0.00053 0.00040 -0.00018 -0.00018 0.00005 0.00007 -0.00002 -0.00012 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00033 0.00051 0.00003 0.00001 0.00037 0.00010 0.00036 0.00041 0.00047 0.00041 0.00015 0.00004 0.00005 0.00021 -0.00017 -0.00017 0.00032 0.00030 0.00014 -0.00009 -0.00005 -0.00021 0.00029 -0.00008 0.00034 -0.00034 0.00000 -0.00001 0.00107 -0.00107 0.00018 0.00001 -0.00019 0.00008 0.00057 -0.00065 0.00013 0.00011 -0.00024 -0.00033 -0.00033 0.00009 0.00092 -0.00020 -0.00021 0.00007 0.00008 0.00028 -0.00044 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00021 0.00021 -0.00021 0.00021 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 3.42613 2.61892 2.77805 2.38409 2.69281 2.69084 2.68733 2.68175 2.79682 2.64343 2.65336 2.06677 2.07090 2.06965 2.11649 2.09038 2.09037 2.07647 2.06331 2.03681 2.17462 2.07176 2.08363 2.08491 2.11464 2.08104 2.08921 2.11293 2.09989 2.09282 2.09048 2.09388 2.09952 2.08979 2.10428 2.06515 2.11375 2.17551 2.10560 2.00208 1.93855 1.93855 1.82687 1.92153 1.91818 1.91818 3.14144 -0.00017 1.07261 -1.07222 -3.14140 0.00000 3.14159 -3.14158 0.00001 -3.14159 -0.00001 -0.00001 3.14157 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00001 -3.14154 -0.00004 0.00005 3.14156 3.14159 -0.00001 0.00000 3.14158 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000070 0.002001 0.000452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.254950e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 5 5 5 6 7 7 8 9 10 11 11 11 6 4 11 10 6 7 8 9 10 8 9 12 13 14 15 16 17 18 1.813 1.386 1.4698 1.2616 1.425 1.4237 1.422 1.4189 1.4798 1.3986 1.4039 1.0936 1.0959 1.0952 1.1199 1.1063 1.1063 1.0987 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 2 2 6 8 8 9 1 1 4 4 4 9 5 5 6 5 5 7 3 3 5 2 2 2 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 9 10 10 4 8 8 9 12 12 6 13 13 7 14 14 5 15 15 16 17 18 17 18 18 118.2016 116.6929 124.6014 118.7057 119.3953 119.4402 121.1645 119.2152 119.7228 121.062 120.3153 119.848 119.8366 119.9601 120.2929 119.7469 120.5616 118.2919 121.1465 124.6398 120.6356 114.7246 111.0895 111.0896 104.6667 110.0425 109.9151 109.9156 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 4 4 4 2 2 7 7 2 2 6 6 9 9 10 10 8 8 10 10 8 8 9 9 1 1 4 4 4 4 12 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 6 7 16 17 18 1 8 1 8 9 12 9 12 6 13 6 13 7 14 7 14 3 15 3 15 5 13 5 13 5 14 5 179.9874 -0.0141 61.4399 -61.4089 -179.9848 -0.0002 179.9997 -179.9987 0.0011 -179.9992 0.0 -0.0008 179.9984 0.0001 -179.9998 180.0004 0.0004 0.0002 -179.9991 -180.0001 0.0006 -179.9852 -0.0143 0.015 179.986 179.9991 -0.001 -0.0008 179.9992 0.0002 179.9995 -179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.5374 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s1s4;s4;s5s6;s5s7;s3s5;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.005902 0.000000 6.296586 6.360122 0.000000 2.719764 1.363192 5.025049 0.000000 3.995011 4.152596 2.366047 2.789623 0.000000 1.725094 2.403421 4.778945 1.394780 2.415900 0.000000 4.012554 2.373352 4.223550 1.394873 2.416018 2.415985 0.000000 2.693838 3.669976 3.607293 2.415797 1.394909 1.394717 2.789743 0.000000 4.514586 3.650392 2.830481 2.415850 1.394912 2.789642 1.394816 2.415995 0.000000 5.157602 5.607023 1.234126 4.244080 1.454458 3.746954 3.746658 2.468147 2.467525 0.000000 4.431329 1.425873 6.905167 2.378226 4.949458 3.679768 2.681618 4.791735 4.075718 6.363317 0.000000 4.915342 2.678920 4.828743 2.197240 3.367464 3.425698 1.084354 3.871867 2.105155 4.572220 2.375414 0.000000 2.833488 4.554737 3.917519 3.401962 2.155533 2.155783 3.877766 1.088023 3.401908 2.685174 5.773368 4.959694 0.000000 5.601546 4.513360 2.562063 3.392741 2.167599 3.876523 2.141947 3.409068 1.087053 2.704981 4.675280 2.388294 4.310746 0.000000 5.177907 6.186575 2.027632 4.841180 2.184899 4.048700 4.599120 2.657216 3.437994 1.103247 7.104403 5.514697 2.404681 3.795575 0.000000 4.951209 2.094901 6.780770 2.722505 4.995251 4.041056 2.694992 5.009985 4.004158 6.345708 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-0.24066 -0.53514 -0.09355 0.66194 -0.53889 1.71337 -0.00355 -0.30964 0.59086 -1.79335 0.18830 0.89750 1.81607 -0.21434 0.00760 0.24413 -0.48419 0.00005 0.01278 -0.01575 -0.00664 -0.05689 -0.05704 -0.10537 -0.01207 -0.02232 -0.01573 -0.05097 0.06338 0.01424 -0.01903 -0.00145 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22404 0.97449 1.00969 1.09100 0.91913 1.79753 1.78875 1.80238 0.22715 0.22797 0.22753 0.86373 0.75106 0.91692 0.81107 0.64117 0.95743 1.13223 0.85944 0.94223 0.87881 1.06108 1.10829 1.29849 0.23075 0.24185 0.46223 1.13251 0.85919 0.97627 0.85370 1.24946 1.18804 0.94197 0.35418 0.29800 0.34661 1.17437 0.81391 0.78039 0.21716 0.78696 0.96375 0.82179 0.00908 -0.23402 0.17525 1.17428 0.81395 0.75984 0.37094 0.92257 0.92613 0.80610 -0.12710 -0.31707 0.22651 1.17428 0.81395 0.74019 0.67360 0.91642 0.83947 0.87160 0.07011 -0.04015 0.26048 1.17427 0.81408 0.74960 0.51156 0.93310 0.93373 0.79831 0.01101 0.12225 0.28267 1.17435 0.81396 0.75228 0.53660 0.91235 0.95930 0.75887 0.08588 0.16606 0.22277 1.17436 0.81393 0.75324 0.57788 0.93745 0.95376 0.73162 0.14223 0.13799 0.20422 1.17455 0.81391 0.79507 0.46809 0.92248 0.93167 0.67223 0.11481 0.15832 0.17347 1.17427 0.81429 0.74913 0.68431 0.95480 0.73831 0.97715 0.22536 0.06958 0.17823 0.51775 0.21818 0.51335 0.22112 0.51344 0.20775 0.51998 0.30499 0.51555 0.25384 0.51554 0.25385 0.51509 0.22496 -3.1844 -1.5076 -0.0019 3.5232 -80.1998 -63.4493 -71.6769 16.1318 0.0001 0.0019 -8.4245 8.3260 0.0984 16.1318 0.0001 0.0019 -42.1038 -54.0533 0.0068 6.8910 -12.1449 -0.0232 13.7944 -15.2135 0.0019 0.0100 -2118.3552 -902.7085 -79.9990 226.5858 -0.0594 74.1566 0.0091 -0.0010 0.0058 -436.4321 -329.7028 -174.2564 0.0149 -0.0056 18.3913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s1s4;s4;s5s6;s5s7;s3s5;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.952629 0.000000 6.466160 6.531594 0.000000 2.799921 1.386047 5.154049 0.000000 4.113682 4.227620 2.429763 2.844006 0.000000 1.813022 2.392928 4.866364 1.424969 2.442264 0.000000 4.120415 2.487844 4.337999 1.423739 2.451522 2.450809 0.000000 2.785232 3.688431 3.683444 2.458290 1.422024 1.398594 2.830886 0.000000 4.630052 3.749508 2.936487 2.452688 1.418930 2.817041 1.403877 2.452809 0.000000 5.285628 5.706676 1.261590 4.323718 1.479796 3.789741 3.811513 2.506101 2.525146 0.000000 4.412397 1.469813 7.224237 2.450911 5.141120 3.741573 2.891769 4.908267 4.295159 6.595413 0.000000 4.984360 2.761819 5.012208 2.184686 3.440476 3.445050 1.093604 3.924488 2.166688 4.689809 2.566955 0.000000 2.908737 4.555281 3.984807 3.447794 2.189784 2.162838 3.926729 1.095853 3.449459 2.723755 5.869806 5.020333 0.000000 5.724938 4.661226 2.625254 3.453087 2.164690 3.911922 2.181925 3.435547 1.095189 2.720601 4.968585 2.514464 4.342364 0.000000 5.254228 6.232848 2.070182 4.891153 2.197775 4.052431 4.648775 2.656365 3.489243 1.119887 7.282769 5.613826 2.398247 3.820690 0.000000 4.960506 2.134090 7.115215 2.777929 5.194318 4.108636 2.881649 5.138952 4.221564 6.593098 1.106269 2.368703 6.139825 4.764871 7.352006 0.000000 4.960326 2.134091 7.114787 2.777716 5.193974 4.108374 2.881410 5.138626 4.221260 6.592732 1.106268 2.368587 6.139488 4.764587 7.351567 1.812876 0.000000 4.714304 2.045755 8.272252 3.315527 6.113184 4.438229 3.959533 5.719607 5.357303 7.584476 1.098653 3.661227 6.600881 6.062544 8.205705 1.805235 1.805240 0.000000 1.4767780 0.6077492 0.4317768 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3312 LenP2D= 11515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.69D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.661721417351 -918.484783251629 0.176938165722 -918.751938854273 -0.267155602643 -918.796896615592 -0.044957761319 -918.840301982618 -0.043405367026 -918.848514252035 -0.008212269418 -918.849694824812 -0.001180572777 -918.849799694597 -0.000104869785 -918.849821313133 -0.000021618535 -918.849822348621 -0.000001035488 -918.849997942391 -0.000175593771 -918.849998076660 -0.000000134268 -918.849998044649 0.000000032011 -918.849998125814 -0.000000081166 -918.849998129911 -0.000000004097 -918.849998130141 -0.000000000230 -918.849998130174 -0.000000000034 -918.849998130173 0.000000000001 -918.849998130178 -0.000000000005 -918.849998130 19 9.162033065077e+02 -3.467851552184e+03 9.811362969567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25283024e+00 -5.93117733e-01 -7.51642303e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.026227087 0.031931405 0.000016024 -0.016913290 0.028175964 -0.000037116 0.029861113 -0.030624466 -0.000008477 -0.007544363 -0.019598516 0.000127173 0.007397881 0.001712991 -0.000002467 0.019999138 -0.005441424 -0.000049215 0.028367233 -0.013306431 -0.000038157 -0.005059624 0.007836625 -0.000015638 -0.008278584 -0.014523422 -0.000014052 -0.008355254 0.018018580 0.000044328 -0.021520206 -0.011972310 -0.000024096 -0.007422312 -0.001477882 -0.000001520 0.001047561 0.005361228 0.000000363 0.007200085 -0.000986443 0.000000697 0.001174274 0.011383537 -0.000015365 0.005312107 -0.005770179 0.003472391 0.005305654 -0.005763179 -0.003466311 -0.004344326 0.005043923 0.000011437 0.031931405 0.012439912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.863924226006 -918.864075664444 -0.000151438438 -918.864077419969 -0.000001755525 -918.864077467409 -0.000000047440 -918.864121971176 -0.000044503766 -918.864121030940 0.000000940236 -918.864122238291 -0.000001207352 -918.864122223027 0.000000015265 -918.864122245060 -0.000000022033 -918.864122246408 -0.000000001348 -918.864122246538 -0.000000000130 -918.864122246540 -0.000000000003 -918.864122246541 -0.000000000001 -918.864122247 13 9.154052265272e+02 -3.440389769325e+03 9.679480489451e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.712236 -18.824435 -18.763585 -10.003620 -9.987788 -9.982009 -9.973294 -9.941492 -9.937098 -9.934075 -9.933460 -9.191066 -7.017218 -7.003082 -7.002360 -1.003386 -0.953040 -0.824419 -0.777710 -0.721450 -0.695049 -0.665073 -0.595430 -0.579086 -0.520758 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-0.01008 -0.02691 -0.01590 -0.05227 0.05236 0.01280 -0.00484 -0.00049 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97476 1.01004 1.09209 0.92322 1.79602 1.78883 1.80246 0.22766 0.22835 0.22779 0.83961 0.74702 0.91476 0.81793 0.68588 0.97287 1.13234 0.85934 0.94861 0.89583 1.02408 1.10937 1.29510 0.22291 0.27806 0.46852 1.13257 0.85913 0.97928 0.86441 1.21659 1.19571 0.94299 0.34525 0.32319 0.35337 1.17445 0.81397 0.77849 0.28076 0.77761 0.94620 0.80670 -0.00321 -0.20466 0.18765 1.17435 0.81401 0.75706 0.41211 0.90705 0.91045 0.79984 -0.12261 -0.29259 0.23313 1.17442 0.81395 0.73849 0.70647 0.89139 0.80980 0.85598 0.05255 -0.03869 0.25932 1.17432 0.81413 0.74864 0.52308 0.91846 0.92104 0.79882 0.00759 0.12667 0.28097 1.17438 0.81399 0.75312 0.54779 0.90607 0.95281 0.75341 0.07530 0.15885 0.22714 1.17440 0.81399 0.75407 0.58081 0.92960 0.94425 0.72946 0.12075 0.12178 0.20809 1.17462 0.81396 0.79343 0.48730 0.90137 0.92635 0.66262 0.10743 0.15662 0.18164 1.17435 0.81430 0.74980 0.69352 0.92256 0.74176 0.97044 0.20251 0.08406 0.18186 0.51399 0.23422 0.50912 0.22910 0.50879 0.21684 0.51215 0.32024 0.51082 0.25909 0.51082 0.25909 0.51179 0.23148 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.017132 -0.234154 -0.212494 0.442042 0.407209 -0.263692 -0.313704 -0.362864 -0.377202 -0.205339 -0.535158 0.251784 0.261787 0.274374 0.167615 0.230099 0.230097 0.256733 0.00000 -1.39462974e+00 -7.33689035e-01 -5.13436456e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5448 -1.8649 -0.0001 4.0054 -80.3182 -63.4393 -72.3639 16.5415 0.0057 -0.0003 -8.2777 8.6011 -0.3234 16.5415 0.0057 -0.0003 -64.2144 -52.7658 -0.0278 7.9742 -14.4799 -0.0009 13.0731 -14.5042 -0.0095 -0.0027 -2273.3987 -899.3200 -81.3156 229.6806 0.1760 74.2624 -0.0832 0.0932 -0.0881 -452.1902 -354.4161 -174.5972 -0.0386 0.0299 18.3485 0 -918.8641222 5.233E-9 1.054E-4 -6.1542669,6.3947281,-0.2404612,12.2981644,0.0042253,-0.0002539 C01 [X(C8H7Cl1O2)] -1.3946297 -0.733689 -0.0000513 @ 0.000042052 0.000024319 -0.000000479 0.000252612 0.000081672 -0.000003498 0.000042692 -0.000032519 0.000018931 -0.000185438 0.000181000 0.000002658 -0.000028281 0.000194948 0.000014866 -0.000280697 -0.000007893 -0.000000577 -0.000260195 -0.000073359 -0.000001399 0.000148587 0.000001812 0.000001578 0.000199372 -0.000090386 0.000001681 0.000132328 -0.000083058 -0.000053966 0.000079409 -0.000293334 0.000001963 0.000124602 -0.000112237 -0.000000310 -0.000006563 0.000020936 0.000000700 -0.000060935 -0.000070470 -0.000000364 -0.000001027 0.000074754 0.000018618 -0.000043125 0.000090274 0.000012935 -0.000044059 0.000090437 -0.000013549 -0.000111334 0.000003105 0.000000215 163.5374 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s1s4;s4;s5s6;s5s7;s3s5;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078619 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s1s4;s4;s5s6;s5s7;s3s5;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8339.inp" -scrdir="/scratch/" chk=000078619-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 000078619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000457 0.000132 0.004765 0.001576 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.549123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.1723890780 132 304 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s1s4;s4;s5s6;s5s7;s3s5;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.952629 0.000000 6.466159 6.531593 0.000000 2.799921 1.386047 5.154049 0.000000 4.113682 4.227620 2.429763 2.844006 0.000000 1.813022 2.392928 4.866364 1.424969 2.442264 0.000000 4.120415 2.487844 4.338000 1.423739 2.451522 2.450809 0.000000 2.785232 3.688431 3.683443 2.458290 1.422024 1.398594 2.830886 0.000000 4.630052 3.749508 2.936487 2.452688 1.418930 2.817041 1.403877 2.452809 0.000000 5.285628 5.706676 1.261590 4.323718 1.479796 3.789741 3.811513 2.506101 2.525146 0.000000 4.412397 1.469813 7.224236 2.450911 5.141120 3.741572 2.891768 4.908267 4.295158 6.595412 0.000000 4.984360 2.761820 5.012208 2.184685 3.440475 3.445049 1.093604 3.924488 2.166688 4.689809 2.566955 0.000000 2.908737 4.555281 3.984808 3.447795 2.189784 2.162839 3.926730 1.095853 3.449460 2.723756 5.869806 5.020333 0.000000 5.724938 4.661226 2.625254 3.453087 2.164690 3.911922 2.181925 3.435547 1.095190 2.720601 4.968585 2.514464 4.342365 0.000000 5.254228 6.232848 2.070182 4.891154 2.197775 4.052432 4.648775 2.656366 3.489243 1.119888 7.282769 5.613826 2.398247 3.820690 0.000000 4.960506 2.134090 7.115215 2.777929 5.194318 4.108636 2.881649 5.138952 4.221564 6.593098 1.106269 2.368703 6.139825 4.764870 7.352006 0.000000 4.960326 2.134092 7.114787 2.777716 5.193974 4.108374 2.881410 5.138626 4.221260 6.592732 1.106269 2.368587 6.139489 4.764587 7.351567 1.812876 0.000000 4.714305 2.045756 8.272253 3.315527 6.113185 4.438229 3.959533 5.719608 5.357303 7.584476 1.098654 3.661228 6.600881 6.062544 8.205706 1.805236 1.805240 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s1s4;s4;s5s6;s5s7;s3s5;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.4767780 0.6077493 0.4317768 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= 3570 NPrTT= 18017 LenC2= 3312 LenP2D= 11515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.69D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.689552038975 -918.020239854380 0.669312184595 -918.604238346656 -0.583998492276 -918.854855950951 -0.250617604295 -918.854539407288 0.000316543663 -918.847024869961 0.007514537328 -918.863623801456 -0.016598931496 -918.864064514273 -0.000440712817 -918.864083582115 -0.000019067842 -918.864088635777 -0.000005053662 -918.864127700473 -0.000039064696 -918.864127614976 0.000000085497 -918.864127723335 -0.000000108359 -918.864127822063 -0.000000098728 -918.864127848175 -0.000000026113 -918.864127848985 -0.000000000809 -918.864127849144 -0.000000000159 -918.864127849143 0.000000000001 -918.864127849136 0.000000000006 -918.864127849 19 9.154050319376e+02 -3.440389047167e+03 9.679474983028e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 5.40D+02 1.74D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.95D+02 2.93D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 1.05D+00 1.91D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 2.24D-03 5.20D-03. 45 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 2.73D-07 5.27D-05. 10 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 2.47D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 5.45D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.092 -1.038 112.839 -0.001 0.001 44.145 360.863 16.698 219.976 -0.007 0.002 63.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT480.100S 2017-06-13T08:51:54.000+02:00 -100.71226 -18.82444 -18.76359 -10.00363 -9.98779 -9.98202 -9.97330 -9.94150 -9.93711 -9.93409 -9.93347 -9.19108 -7.01723 -7.00310 -7.00238 -1.00339 -0.95304 -0.82442 -0.77772 -0.72145 -0.69505 -0.66508 -0.59543 -0.57909 -0.52076 -0.50435 -0.47082 -0.44158 -0.43891 -0.42669 -0.40386 -0.40046 -0.38136 -0.38057 -0.36048 -0.35115 -0.34264 -0.30738 -0.30625 -0.29580 -0.27374 -0.24603 -0.21892 -0.20949 -0.10490 -0.06459 -0.02815 -0.01345 0.02524 0.07252 0.08596 0.09420 0.10950 0.12394 0.13214 0.14258 0.14962 0.16909 0.18484 0.20257 0.21074 0.21127 0.23699 0.24701 0.26489 0.27592 0.28103 0.29019 0.30861 0.31637 0.33345 0.35255 0.35651 0.36453 0.37525 0.38383 0.39097 0.40034 0.40335 0.42806 0.42888 0.44317 0.47807 0.48851 0.52150 0.52928 0.57473 0.59215 0.62451 0.64565 0.67000 0.67994 0.70798 0.72277 0.73476 0.75668 0.78234 0.79960 0.83956 0.85086 0.89712 0.91603 0.93810 0.96267 1.01384 1.02671 1.04450 1.04836 1.06991 1.10665 1.16774 1.17909 1.26831 1.30236 1.41379 1.66407 1.75258 5.86996 5.90290 5.90456 8.81687 22.22448 22.47150 22.49074 22.53463 22.56553 22.62279 22.69032 22.75410 41.52510 41.52650 217.72005 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.017230 -0.234136 -0.212484 0.442059 0.407263 -0.263530 -0.313810 -0.362964 -0.377179 -0.205375 -0.535166 0.251812 0.261791 0.274396 0.167622 0.230097 0.230095 0.256739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.017230 -0.234136 -0.212484 0.442059 0.407263 -0.263530 -0.061999 -0.101172 -0.102783 -0.037753 0.181765 0.00000 1.32919467e+00 -8.46536310e-01 3.47553568e-05 1.66092468e+02 -1.03813938e+00 1.12839003e+02 -8.13386758e-04 1.39768728e-03 4.41452432e+01 -10.3128 -5.1594 -0.0025 -0.0022 -0.0014 3.5323 77.5727 113.3300 134.6662 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 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 77.5388 113.3257 134.6654 156.0090 176.0227 230.1170 236.9696 294.0502 337.5139 344.5408 391.1412 448.3086 537.6775 564.0325 606.0927 681.5280 733.0082 747.0549 825.4572 870.1935 885.8246 966.1570 978.6281 994.9470 1033.7719 1110.5990 1136.1819 1165.0545 1201.6299 1255.3852 1273.4662 1348.0734 1396.4876 1413.8059 1436.5260 1468.9866 1470.5964 1489.4810 1555.9238 1596.5408 1623.5437 2872.7585 2973.1979 3067.2506 3141.0968 3143.6833 3150.1493 3171.7301 4.3516 4.4666 4.2865 6.5716 6.8708 1.2732 2.3950 4.4729 3.7889 8.8743 9.2762 3.2837 4.6340 3.6335 7.3488 6.9524 3.6774 5.3159 1.4421 5.7541 1.3996 1.4156 8.7024 1.6906 2.9626 1.2581 1.3276 1.2858 1.9283 3.5408 1.7939 2.2576 1.8055 4.9981 1.2462 1.1084 1.0497 2.5431 8.3166 6.2122 7.4337 1.0849 1.0326 1.1047 1.1001 1.0922 1.0883 1.0957 0.0154 0.0338 0.0458 0.0942 0.1254 0.0397 0.0792 0.2279 0.2543 0.6207 0.8362 0.3888 0.7893 0.6811 1.5905 1.9026 1.1641 1.7479 0.5789 2.5672 0.6471 0.7786 4.9105 0.9861 1.8654 0.9143 1.0098 1.0283 1.6405 3.2878 1.7141 2.4173 2.0745 5.8862 1.5152 1.4093 1.3375 3.3242 11.8624 9.3295 11.5448 5.2752 5.3779 6.1232 6.3952 6.3597 6.3630 6.4942 0.0453 15.2978 2.1326 9.6890 1.7004 0.6488 6.9295 0.7186 3.6795 1.9234 2.8188 2.4758 14.7863 6.6732 22.2764 42.4853 2.3796 12.6772 49.4216 29.2404 12.7228 1.6304 46.1837 8.2294 44.6642 0.0886 27.3858 6.0883 84.8465 279.6859 55.3432 30.0262 23.9137 3.7312 10.8247 73.0084 16.1056 40.9982 72.1435 337.0212 54.3123 123.2819 54.2901 37.8462 15.0838 1.2975 0.2637 8.4293 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 -0.23 0.00 0.00 -0.07 0.00 0.00 -0.21 0.00 0.00 0.08 0.00 0.00 0.29 0.00 0.00 -0.31 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 0.10 0.20 -0.14 0.30 -0.20 0.14 0.30 0.00 0.00 0.51 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.27 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.18 0.00 0.00 -0.36 0.00 0.00 0.07 0.00 0.00 -0.53 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