Gaussian 09 GINC-KIMIK2073 CBGUSER 000189271 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.0572999999998 0 1 AuxInfo=1/0/N:13,11,18,15,7,12,10,9,8,17,14,19,16,2,1,6,5,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s7;s8;s8;s9;s9;s1s10;s11;s5s14s15;s2s12;s13;s6s17s18;s7;s7;s10;s11;s12;s13;s15;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23520.inp" -scrdir="/scratch/" chk=000189271.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 17 18 18 14 17 5 5 16 19 28 29 8 9 20 21 10 11 12 13 14 22 15 23 17 24 18 25 16 16 26 19 19 27 1.7099 1.7229 1.223 1.2153 1.4766 1.4048 1.0108 1.009 1.5038 1.504 1.1156 1.1137 1.4017 1.4091 1.3998 1.4068 1.3972 1.0945 1.389 1.0901 1.3938 1.0914 1.3895 1.0911 1.4042 1.4104 1.0976 1.4134 1.4165 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 19 19 28 8 8 8 9 9 20 7 7 10 7 7 12 8 8 14 8 8 15 9 9 17 9 9 18 1 1 10 11 11 16 5 5 14 2 2 12 13 13 19 6 6 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 16 16 28 29 29 9 20 21 20 21 21 10 11 11 12 13 13 14 22 22 15 23 23 17 24 24 18 25 25 10 16 16 16 26 26 14 15 15 12 19 19 19 27 27 17 18 18 124.6886 116.3523 118.954 117.8501 116.8848 112.9714 113.1168 108.2569 110.9643 110.7637 109.0334 104.3532 120.6874 119.7656 119.534 120.5406 120.0363 119.4218 120.0645 119.9997 119.9333 120.3523 120.0752 119.5723 119.7095 120.7146 119.5759 120.9252 119.5717 119.5027 118.1398 121.3074 120.5472 120.3218 120.7285 118.9495 123.1765 117.6474 119.1758 118.559 119.8075 121.6334 120.3826 119.9153 119.695 121.8005 120.132 117.922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 4 4 28 28 29 29 9 9 20 20 21 21 8 8 20 20 21 21 7 7 11 11 7 7 10 10 7 7 13 13 7 7 12 12 8 8 22 22 8 8 23 23 9 9 24 24 9 9 25 25 1 1 10 10 11 11 26 26 2 2 12 12 13 13 27 27 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 14 15 14 15 17 18 17 18 10 11 10 11 10 11 12 13 12 13 12 13 14 22 14 22 15 23 15 23 17 24 17 24 18 25 18 25 1 16 1 16 16 26 16 26 2 19 2 19 19 27 19 27 5 15 5 15 5 14 5 14 6 18 6 18 6 17 6 17 -161.7361 18.0657 19.0561 -161.1421 -21.1733 163.3036 -160.8817 23.5952 41.0322 -140.2843 -82.11 96.5734 163.94 -17.3766 -112.2452 68.1692 9.4996 -170.0859 123.7828 -55.8028 178.4651 -2.105 -0.2214 179.2085 -178.5849 1.5553 0.1138 -179.746 -179.4221 0.4602 0.166 -179.9517 179.5859 -0.6754 -0.0043 179.7343 178.9773 -0.177 -0.453 -179.6073 0.3913 -179.4464 -179.7482 0.4141 179.4361 -0.6305 -0.4475 179.4859 0.2964 179.3217 -179.4424 -0.4171 1.3464 -178.4525 -179.5265 0.6746 179.4087 -0.7813 -0.7507 179.0593 5.2172 -179.1647 -174.7153 0.9028 174.966 -0.7282 -4.0614 -179.7556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51148 LenC2= 8497 LenP2D= 27159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.27D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00214 0.00572 0.00889 0.01473 0.01529 0.01647 0.01664 0.01828 0.01935 0.01995 0.02023 0.02039 0.02058 0.02081 0.02095 0.02100 0.02108 0.02110 0.02130 0.02138 0.02149 0.02353 0.04630 0.06437 0.09151 0.10368 0.13491 0.15734 0.15993 0.15997 0.15999 0.16006 0.16013 0.16030 0.16069 0.20530 0.21487 0.22430 0.22675 0.23511 0.23900 0.24574 0.24810 0.24937 0.25001 0.25014 0.25116 0.25776 0.27122 0.30596 0.31894 0.32037 0.32205 0.32863 0.33611 0.34095 0.34353 0.34684 0.34701 0.34808 0.35021 0.35706 0.39894 0.40844 0.41280 0.42160 0.43542 0.44112 0.44596 0.45294 0.45390 0.45677 0.45988 0.46014 0.46967 0.49387 0.51575 0.67842 0.82617 0.96131 RFO step: Lambda=-6.10158966D-09. 1 2 0.00139914 0.00000077 0.00000048 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.42070 3.46971 2.44717 2.43152 2.80309 2.62122 1.92225 1.91844 2.88780 2.88024 2.09510 2.09366 2.67623 2.68189 2.67676 2.68376 2.66119 2.06764 2.65323 2.07018 2.65203 2.06979 2.65490 2.07219 2.68053 2.67549 2.06618 2.68827 2.69962 2.07192 2.16597 2.04013 2.07676 2.09589 2.10671 2.08052 2.01014 1.88792 1.88776 1.90164 1.92319 1.84587 2.10763 2.10613 2.06919 2.10996 2.11619 2.05696 2.11489 2.08947 2.07876 2.10636 2.09084 2.08597 2.09814 2.10341 2.08163 2.12124 2.08473 2.07721 2.03514 2.15764 2.08933 2.10113 2.12393 2.05812 2.16571 2.03236 2.08511 2.07714 2.06042 2.14563 2.11698 2.09490 2.07130 2.12889 2.12688 2.02742 -2.69455 0.44828 0.47369 -2.66666 0.00524 -3.13675 3.13397 -0.00802 0.67143 -2.49392 -1.46033 1.65749 2.83123 -0.33413 -2.10455 1.05065 0.01983 -3.10816 2.03767 -1.09032 3.09407 -0.06039 -0.02425 3.10447 -3.11066 0.03510 0.00768 -3.12974 -3.12568 0.01402 0.00275 -3.14073 3.12623 -0.01827 -0.00215 3.13653 3.11173 0.01804 -0.01707 -3.11076 0.01495 -3.12380 -3.13081 0.01363 3.14056 -0.00185 0.00084 -3.14157 0.00056 -3.13971 -3.13813 0.00478 0.05763 -3.08524 -3.13541 0.00491 3.11914 -0.02127 -0.02518 3.11759 -0.00098 3.14099 3.14142 0.00020 -3.14077 0.00044 -0.00049 3.14073 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00015 0.00009 0.00002 -0.00003 0.00003 0.00006 -0.00008 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00005 -0.00002 0.00001 0.00001 -0.00008 0.00002 0.00006 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00021 -0.00025 -0.00019 -0.00023 0.00000 -0.00011 -0.00042 -0.00053 0.00110 0.00132 0.00118 0.00139 0.00105 0.00127 0.00066 0.00052 0.00064 0.00050 0.00072 0.00058 0.00015 0.00010 -0.00006 -0.00011 -0.00016 -0.00018 0.00004 0.00003 -0.00012 -0.00019 0.00002 -0.00005 0.00009 0.00013 -0.00004 -0.00001 0.00001 0.00004 0.00006 0.00010 -0.00001 0.00001 0.00000 0.00002 -0.00007 0.00000 0.00000 0.00007 0.00005 0.00009 0.00001 0.00006 -0.00001 0.00003 -0.00005 -0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00007 -0.00010 0.00001 0.00008 -0.00003 0.00003 -0.00007 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00015 0.00019 0.00013 0.00016 -0.00010 -0.00001 -0.00016 -0.00007 0.00042 0.00028 0.00042 0.00028 0.00039 0.00025 0.00003 0.00002 0.00004 0.00003 0.00006 0.00005 -0.00008 -0.00008 0.00006 0.00006 0.00002 0.00007 -0.00012 -0.00007 -0.00010 -0.00001 -0.00009 0.00000 0.00007 0.00002 0.00006 0.00001 -0.00010 0.00005 -0.00010 0.00005 0.00009 0.00006 0.00004 0.00001 0.00009 0.00007 0.00000 -0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00011 0.00007 -0.00005 -0.00008 -0.00002 0.00002 0.00001 0.00004 0.00004 -0.00004 0.00007 -0.00001 -0.00010 -0.00002 -0.00007 0.00002 -0.00002 -0.00009 0.00000 -0.00001 0.00008 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00018 0.00011 0.00001 -0.00003 0.00003 0.00008 -0.00010 0.00008 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00004 0.00003 0.00000 -0.00006 -0.00001 0.00007 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00007 -0.00006 -0.00007 -0.00010 -0.00013 -0.00058 -0.00060 0.00152 0.00160 0.00160 0.00167 0.00144 0.00152 0.00069 0.00054 0.00068 0.00054 0.00078 0.00063 0.00007 0.00001 0.00000 -0.00006 -0.00015 -0.00011 -0.00008 -0.00004 -0.00021 -0.00020 -0.00007 -0.00005 0.00016 0.00015 0.00002 0.00000 -0.00009 0.00009 -0.00004 0.00014 0.00008 0.00007 0.00004 0.00003 0.00002 0.00007 0.00001 0.00005 0.00004 0.00005 0.00006 0.00007 0.00010 0.00010 -0.00010 -0.00009 0.00001 0.00001 0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00006 3.42068 3.46963 2.44717 2.43151 2.80317 2.62121 1.92224 1.91842 2.88782 2.88028 2.09509 2.09364 2.67625 2.68186 2.67675 2.68376 2.66118 2.06764 2.65326 2.07018 2.65204 2.06980 2.65489 2.07219 2.68054 2.67544 2.06618 2.68828 2.69963 2.07192 2.16596 2.04014 2.07675 2.09588 2.10669 2.08054 2.00997 1.88803 1.88777 1.90160 1.92322 1.84595 2.10754 2.10620 2.06921 2.10996 2.11618 2.05697 2.11489 2.08944 2.07878 2.10635 2.09085 2.08598 2.09816 2.10340 2.08163 2.12122 2.08473 2.07723 2.03515 2.15767 2.08928 2.10110 2.12396 2.05812 2.16565 2.03235 2.08518 2.07716 2.06043 2.14560 2.11699 2.09492 2.07128 2.12888 2.12687 2.02743 -2.69462 0.44821 0.47363 -2.66673 0.00514 -3.13688 3.13339 -0.00863 0.67296 -2.49233 -1.45873 1.65916 2.83267 -0.33262 -2.10387 1.05119 0.02051 -3.10762 2.03845 -1.08969 3.09414 -0.06038 -0.02425 3.10442 -3.11081 0.03499 0.00760 -3.12978 -3.12590 0.01382 0.00268 -3.14078 3.12640 -0.01813 -0.00213 3.13653 3.11163 0.01813 -0.01711 -3.11062 0.01502 -3.12374 -3.13077 0.01366 3.14059 -0.00178 0.00085 -3.14152 0.00060 -3.13966 -3.13807 0.00485 0.05773 -3.08514 -3.13550 0.00482 3.11916 -0.02126 -0.02516 3.11760 -0.00097 3.14102 3.14139 0.00020 -3.14080 0.00039 -0.00052 3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004896 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.874514e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 17 18 18 14 17 5 5 16 19 28 29 8 9 20 21 10 11 12 13 14 22 15 23 17 24 18 25 16 16 26 19 19 27 1.8102 1.8361 1.295 1.2867 1.4833 1.3871 1.0172 1.0152 1.5282 1.5242 1.1087 1.1079 1.4162 1.4192 1.4165 1.4202 1.4082 1.0941 1.404 1.0955 1.4034 1.0953 1.4049 1.0966 1.4185 1.4158 1.0934 1.4226 1.4286 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 19 19 28 8 8 8 9 9 20 7 7 10 7 7 12 8 8 14 8 8 15 9 9 17 9 9 18 1 1 10 11 11 16 5 5 14 2 2 12 13 13 19 6 6 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 16 16 28 29 29 9 20 21 20 21 21 10 11 11 12 13 13 14 22 22 15 23 23 17 24 24 18 25 25 10 16 16 16 26 26 14 15 15 12 19 19 19 27 27 17 18 18 124.1008 116.8907 118.9893 120.0857 120.7055 119.2048 115.1727 108.1699 108.1607 108.9557 110.1908 105.7605 120.7585 120.6721 118.5558 120.8919 121.2487 117.855 121.1741 119.7176 119.1042 120.6856 119.7964 119.5175 120.2147 120.5165 119.2687 121.5379 119.4464 119.0155 116.6051 123.6239 119.7097 120.386 121.6922 117.9216 124.0863 116.4455 119.4682 119.0112 118.0534 122.9354 121.2943 120.029 118.6767 121.9763 121.8612 116.1625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 3 4 4 28 28 29 29 9 9 20 20 21 21 8 8 20 20 21 21 7 7 11 11 7 7 10 10 7 7 13 13 7 7 12 12 8 8 22 22 8 8 23 23 9 9 24 24 9 9 25 25 1 1 10 10 11 11 26 26 2 2 12 12 13 13 27 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 16 16 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 14 15 14 15 17 18 17 18 10 11 10 11 10 11 12 13 12 13 12 13 14 22 14 22 15 23 15 23 17 24 17 24 18 25 18 25 1 16 1 16 16 26 16 26 2 19 2 19 19 27 19 27 5 15 5 15 5 14 5 14 6 18 6 18 6 17 6 -154.3866 25.6844 27.1407 -152.7882 0.3004 -179.7225 179.5632 -0.4597 38.4703 -142.8914 -83.671 94.9673 162.2173 -19.1445 -120.5819 60.1977 1.136 -178.0844 116.7498 -62.4706 177.2773 -3.4602 -1.3893 177.8732 -178.2279 2.0113 0.4399 -179.321 -179.0883 0.8032 0.1578 -179.9507 179.1199 -1.0469 -0.1234 179.7098 178.2887 1.0336 -0.9782 -178.2334 0.8565 -178.9808 -179.382 0.7807 179.941 -0.1059 0.0481 -179.9987 0.0322 -179.8921 -179.8017 0.274 3.3019 -176.7711 -179.6456 0.2813 178.7137 -1.2187 -1.443 178.6246 -0.0564 179.9652 179.99 0.0116 -179.9531 0.0252 -0.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:13,11,18,15,7,12,10,9,8,17,14,19,16,2,1,6,5,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s7;s8;s8;s9;s9;s1s10;s11;s5s14s15;s2s12;s13;s6s17s18;s7;s7;s10;s11;s12;s13;s15;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.371111 0.000000 4.293506 10.592135 0.000000 2.734592 9.846459 2.159742 0.000000 3.109046 9.645655 1.223009 1.215301 0.000000 7.584878 3.027597 10.439034 9.960568 9.648967 0.000000 5.190104 5.201812 6.396129 6.498130 5.791645 5.734780 0.000000 3.980792 6.120610 4.927125 5.016808 4.288583 6.453016 1.503823 0.000000 5.370093 3.990316 7.259263 7.149758 6.563434 4.231141 1.503963 2.509840 0.000000 2.670123 5.901310 4.717826 4.243777 3.806508 6.262020 2.525407 1.401671 2.957171 0.000000 4.505672 7.493317 4.085666 4.728661 3.755896 7.662966 2.520160 1.409136 3.717279 2.428498 0.000000 5.768256 2.684636 8.268837 7.862184 7.442392 3.738611 2.522048 3.535602 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7.288214 7.253173 1.413433 1.416532 0.000000 5.522178 5.127325 6.878375 6.835564 6.215002 6.229819 1.115602 2.134761 2.167048 2.970324 3.071259 2.622378 3.442835 4.225024 4.292793 4.770443 4.010632 4.594767 4.847705 0.000000 6.090293 5.885003 6.684019 7.112189 6.264492 6.195120 1.113680 2.167993 2.143512 3.434490 2.630463 3.259083 2.786040 4.583979 4.012402 4.826965 4.433683 4.104785 4.807021 1.760921 0.000000 2.806104 4.959995 5.687704 4.938661 4.693257 5.491461 2.738557 2.167169 2.679680 1.094470 3.422533 2.993227 3.350401 2.162440 3.896444 3.422800 3.836322 4.126040 4.350037 3.060436 3.791826 0.000000 5.595754 7.910360 4.734869 5.666434 4.617443 8.058904 2.726334 2.171107 4.026609 3.417822 1.090137 5.227486 4.404153 3.886438 2.147601 3.413804 6.432479 5.785469 6.700694 3.227102 2.382907 4.325518 0.000000 5.907281 2.813316 8.471480 7.957969 7.598538 4.612233 2.744758 3.746524 2.170466 3.840605 5.055536 1.091362 3.419719 5.179456 6.130099 6.193576 2.153018 3.899908 3.432622 2.380839 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AuxInfo=1/0/N:13,11,18,15,7,12,10,9,8,17,14,19,16,2,1,6,5,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s7;s8;s8;s9;s9;s1s10;s11;s5s14s15;s2s12;s13;s6s17s18;s7;s7;s10;s11;s12;s13;s15;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.835685 0.000000 4.477769 11.051754 0.000000 2.947447 10.380567 2.280569 0.000000 3.265021 10.089019 1.294988 1.286707 0.000000 7.801125 3.053056 10.751476 10.377770 9.958809 0.000000 5.293371 5.351355 6.500253 6.609733 5.852463 5.800961 0.000000 4.089305 6.394209 5.007525 5.109712 4.325406 6.608014 1.528157 0.000000 5.474808 4.128889 7.407736 7.335919 6.682359 4.276899 1.524160 2.576767 0.000000 2.746456 6.282701 4.787568 4.336126 3.833985 6.449867 2.560175 1.416201 3.028104 0.000000 4.631084 7.758035 4.146463 4.791028 3.769911 7.853136 2.561649 1.419195 3.806679 2.437464 0.000000 6.039234 2.800021 8.533342 8.179793 7.684411 3.751107 2.558585 3.676825 1.416478 3.869114 4.993901 0.000000 5.637429 4.622696 7.447055 7.543173 6.830918 3.743386 2.566276 3.192339 1.420186 3.495587 4.236875 2.429646 0.000000 1.810158 7.542659 3.655623 2.952056 2.563349 7.570037 3.860402 2.460383 4.406432 1.408242 2.824023 5.251302 4.687220 0.000000 4.149591 8.809548 2.754937 3.592354 2.464820 8.789875 3.854441 2.453396 4.966771 2.812925 1.404028 6.124796 5.251685 2.447960 0.000000 2.851733 8.726746 2.369571 2.388700 1.483330 8.679622 4.372103 2.844488 5.221499 2.444427 2.446792 6.242931 5.454765 1.418477 1.415808 0.000000 6.674363 1.836093 9.517829 9.082500 8.650129 2.457165 3.846290 4.859369 2.444729 4.854158 6.191819 1.403396 2.786620 6.159583 7.257318 7.256251 0.000000 6.321518 4.114347 8.567319 8.521590 7.910923 2.461067 3.863808 4.516056 2.465354 4.573315 5.610579 2.817410 1.404911 5.696426 6.547951 6.600519 2.420055 0.000000 6.841953 2.802097 9.583501 9.283327 8.800462 1.387090 4.413904 5.257277 2.889828 5.202230 6.507134 2.482766 2.469746 6.402265 7.494569 7.463800 1.422573 1.428579 0.000000 5.627323 5.224388 6.987078 6.910125 6.261662 6.248984 1.108680 2.149671 2.156399 3.009731 3.093724 2.616976 3.462399 4.272845 4.331053 4.813515 4.017541 4.621363 4.888506 0.000000 6.167946 5.994381 6.732268 7.182521 6.278686 6.262026 1.107918 2.148988 2.171683 3.431834 2.630027 3.260904 2.894008 4.599578 4.025616 4.839916 4.461270 4.213320 4.900278 1.767462 0.000000 2.829816 5.381757 5.752221 5.034695 4.721150 5.644188 2.764883 2.176939 2.722016 1.094145 3.431910 3.242570 3.228063 2.163148 3.906718 3.431332 4.062872 4.062335 4.462605 3.110620 3.790294 0.000000 5.726327 8.116088 4.787431 5.721128 4.629466 8.231747 2.767401 2.181595 4.114453 3.433431 1.095491 5.318162 4.554007 3.919496 2.164950 3.435698 6.547923 5.955205 6.873768 3.246294 2.392200 4.342531 0.000000 6.291210 2.903118 8.792632 8.326080 7.894832 4.617827 2.779216 3.916283 2.186704 4.137544 5.193349 1.095288 3.433092 5.494758 6.328743 6.463916 2.161526 3.912412 3.460733 2.373388 3.512136 3.547230 5.485445 0.000000 5.570783 5.719203 6.779789 7.151960 6.316994 4.619763 2.771952 3.038927 2.179576 3.472877 3.778020 3.426671 1.096558 4.471063 4.695918 5.006782 3.883114 2.161182 3.453567 3.834698 2.859362 3.509296 4.048304 4.347614 0.000000 5.006261 9.843969 2.392934 3.830267 2.613741 9.769465 4.745945 3.454012 5.924601 3.905798 2.186263 7.122044 6.155296 3.426043 1.093377 2.156325 8.270442 7.464511 8.475213 5.198630 4.733794 4.999335 2.518315 7.312320 5.498987 0.000000 6.750791 4.979681 8.821138 8.891024 8.256050 2.695586 4.737496 5.226001 3.454699 5.242060 6.184075 3.913804 2.172006 6.211682 7.012180 7.040747 3.417379 1.096413 2.178577 5.590962 4.976473 4.806223 6.516949 5.008824 2.485502 7.864771 0.000000 8.329975 2.584419 11.501498 10.995174 10.645333 1.017210 6.368418 7.243166 4.863760 7.044991 8.544502 4.068650 4.558008 8.186240 9.502837 9.357920 2.670408 3.378030 2.091255 6.668516 6.880208 6.162108 8.929876 4.758122 5.507760 10.510083 3.708221 0.000000 8.131898 4.062407 10.952684 10.669973 10.225924 1.015195 6.382878 7.086951 4.877349 6.913109 8.255580 4.574157 4.077518 7.944822 9.128618 9.005252 3.375496 2.681285 2.095884 6.952750 6.773253 6.166674 8.631469 5.513466 4.780369 10.070470 2.484565 1.753020 0.000000 0.6727850 0.1230300 0.1158519 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= 216 216 216 216 216 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 10153 NPrTT= 51148 LenC2= 8406 LenP2D= 26789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.83D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1679.74172814237 -1679.35233896543 0.389389176939 -1673.31871504261 6.033623922820 -1679.86386286856 -6.545147825947 -1679.75589463875 0.107968229808 -1680.18980476267 -0.433910123923 -1680.19439222830 -0.004587465628 -1680.20098243017 -0.006590201870 -1680.20398738057 -0.003004950399 -1680.20489090654 -0.000903525968 -1680.20509736941 -0.000206462877 -1680.20514610660 -0.000048737181 -1680.20515646134 -0.000010354740 -1680.20515840821 -0.000001946873 -1680.20515504224 0.000003365964 -1680.20515595805 -0.000000915805 -1680.20515552051 0.000000437542 -1680.20515598116 -0.000000460651 -1680.20515607602 -0.000000094858 -1680.20515607809 -0.000000002072 -1680.20515607842 -0.000000000327 -1680.20515607842 -0.000000000005 -1680.20515607843 -0.000000000007 -1680.20515608 23 1.675344022633e+03 -7.063857665052e+03 2.155968558471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55569466e+00 -1.10426869e+00 6.94653089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003810440 0.043278637 -0.029430400 -0.029539967 0.038722899 0.009137700 0.053251633 -0.080869992 -0.002278140 0.031328629 0.088365726 -0.031124474 -0.062290851 -0.012600112 0.028792026 0.000219685 -0.004952799 0.009544272 -0.004809660 -0.003959772 0.015200924 0.000016925 -0.005836291 0.004959322 0.002867927 -0.001144583 0.007623496 -0.005533796 0.000619076 0.001240431 -0.001793923 -0.002900493 0.002698825 0.001683340 -0.000658497 0.001863622 0.004416959 -0.005358960 0.000120643 0.000803019 -0.018353811 0.014914018 0.014451588 -0.005596242 -0.001978608 -0.008358952 -0.009073818 0.009018316 0.017427222 -0.025901702 -0.009340481 -0.002839650 0.000782170 -0.002611747 -0.006206969 0.003428176 -0.012398310 -0.001667015 -0.000444303 -0.004132127 0.004562898 0.002560253 -0.002347985 0.000777276 -0.000224296 -0.001086791 -0.001253793 -0.002433725 0.002023710 0.000281919 0.001080099 0.002338522 0.002044335 -0.002870595 -0.000424880 -0.000878992 0.002847176 -0.001704959 -0.002059244 -0.002001381 -0.004603211 -0.003503595 0.010598957 0.003335372 0.000413492 -0.007101799 -0.009349086 0.088365726 0.019344019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1680.23437366980 -1680.23443579306 -0.000062123255 -1680.23443301220 0.000002780860 -1680.23443604582 -0.000003033617 -1680.23443625620 -0.000000210379 -1680.23443634688 -0.000000090685 -1680.23443635005 -0.000000003168 -1680.23443635024 -0.000000000192 -1680.23443635029 -0.000000000052 -1680.23443635031 -0.000000000021 -1680.23443635 10 1.674044691891e+03 -6.991336490777e+03 2.120558778907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.05371 -0.14620 -0.06172 -0.09988 0.16597 -0.06857 -0.29696 -0.28641 0.31599 -0.00336 -0.11082 -0.48943 0.40530 0.20361 -0.00956 0.01821 0.15885 0.17302 -0.18320 -0.22081 -0.09967 0.05171 -0.01985 0.19150 -0.08191 0.32045 -0.09724 -0.00124 0.10203 -0.16804 0.02375 -0.28052 -0.06353 0.18169 0.13870 -0.15825 0.54651 -0.19209 -0.00792 -1.84842 -0.48552 -1.79195 -0.16446 0.17194 0.19248 -0.42164 -0.19001 0.55259 -0.39782 -0.40177 -0.21308 0.53422 0.65470 -0.21171 0.25638 -0.28001 0.15252 0.46053 -0.23485 -0.47852 0.23514 0.28291 -0.35162 -0.10920 -0.02162 -0.09220 0.24835 0.14500 0.38205 -0.12621 0.47758 0.05577 -0.00143 0.00023 0.00219 0.00245 0.02569 0.04852 0.00189 -0.07507 0.00749 -0.01904 0.00587 0.01151 -0.03939 -0.00545 0.00259 -0.00296 0.02491 -0.01507 -0.00656 0.01401 0.00046 0.01423 0.00151 -0.02033 0.00017 -0.00053 -0.01466 0.00093 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74385 1.22399 0.97505 1.00955 1.09752 0.91983 1.80429 1.78972 1.79304 0.22675 0.22843 0.22821 0.94795 0.75640 0.79830 0.94225 0.71264 0.77582 0.74383 1.22403 0.97459 1.01035 1.08521 0.93403 1.79469 1.79177 1.80109 0.22812 0.22847 0.22764 0.81858 0.78014 0.89972 0.81961 0.76940 0.94484 1.13277 0.85882 0.99145 0.93127 1.20175 0.99954 1.08236 0.37265 0.25493 0.38140 1.13279 0.85878 0.99495 0.92947 1.27230 0.95962 1.04660 0.40190 0.22605 0.35596 1.15966 0.83050 0.89349 0.64623 0.99315 0.94330 0.97284 0.19834 0.05455 0.29728 1.15901 0.83142 0.81077 0.75273 1.03218 1.09294 1.03491 0.29770 0.36758 0.30006 1.17421 0.81411 0.71861 0.73951 0.85680 0.94148 0.89955 0.08831 0.30286 0.18075 1.17447 0.81394 0.76335 0.39772 0.89818 0.85331 0.80759 -0.09469 -0.17648 0.01509 1.17434 0.81406 0.74825 0.38980 0.86307 0.85916 0.87508 -0.02642 -0.07887 -0.14909 1.17435 0.81394 0.75001 0.56431 0.91019 0.88285 0.83223 0.08090 0.19237 0.15327 1.17437 0.81405 0.74970 0.57216 0.89855 0.88347 0.83969 0.09781 0.19805 0.22204 1.17437 0.81401 0.75003 0.54559 0.86489 0.86386 0.89348 0.13590 0.20474 0.21832 1.17438 0.81403 0.75083 0.55099 0.88130 0.85929 0.87455 0.14704 0.22129 0.09634 1.17447 0.81388 0.74006 0.73604 0.93925 0.79626 0.80392 0.12360 0.03334 0.14126 1.17439 0.81400 0.75615 0.56750 0.94176 0.86011 0.80964 0.14561 0.11843 0.15352 1.17434 0.81396 0.76158 0.36157 0.79338 0.91669 0.87162 -0.08471 -0.16439 0.05873 1.17441 0.81395 0.73343 0.72452 0.85109 0.79690 0.90425 0.15394 0.07676 0.08114 1.17432 0.81414 0.74541 0.53665 0.87713 0.85549 0.89962 0.12446 0.14859 0.20440 1.17440 0.81404 0.76649 0.30194 0.83849 0.87167 0.85850 0.00767 -0.07956 -0.12212 0.50841 0.24806 0.50997 0.25620 0.50810 0.20682 0.51386 0.23624 0.51227 0.23085 0.51517 0.24693 0.50629 0.20934 0.51401 0.26133 0.48744 0.19167 0.49433 0.19331 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.026403 -0.076096 -0.206942 -0.178426 0.010662 -0.679313 -0.716202 0.547526 0.530623 -0.354418 -0.449887 -0.465194 -0.370046 -0.302079 -0.341123 0.497227 -0.310389 -0.380214 0.568471 0.243532 0.233830 0.285083 0.249898 0.256886 0.237903 0.284373 0.224662 0.320893 0.312360 0.00000 -2.53322167e+00 -9.73123401e-01 4.20089730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4388 -2.4734 1.0678 6.9797 -143.9753 -123.8399 -114.8772 -1.1727 24.0819 -1.0332 -16.4112 3.7242 12.6870 -1.1727 24.0819 -1.0332 -180.9568 -66.6898 9.4660 28.3869 -20.4012 -28.4079 -4.5966 -28.0724 12.6657 -9.4022 -9580.7791 -1224.9717 -950.5822 394.2901 1076.3423 431.4437 84.1320 356.3816 122.2537 -1811.3017 -1548.3116 -347.7654 10.7356 143.5185 152.9341 0 -1680.2344364 5.498E-9 9.899E-6 -12.2013325,2.7688866,9.4324459,-0.8718724,17.904294,-0.7681681 C01 [X(C13H10Cl2N2O2)] -2.5332217 -0.9731234 0.4200897 @ -0.000004862 0.000002250 0.000000180 0.000017920 -0.000016287 0.000001292 0.000000676 -0.000002650 -0.000008186 0.000010494 0.000010681 -0.000005250 0.000005383 -0.000016174 -0.000002283 -0.000003459 0.000006297 0.000002293 -0.000007044 -0.000003512 0.000015368 0.000016884 -0.000016311 -0.000007500 -0.000000020 0.000001492 0.000000478 0.000000867 0.000007906 -0.000003851 -0.000018613 0.000001950 -0.000004334 0.000006306 -0.000007692 -0.000002851 -0.000006529 0.000000490 -0.000005129 0.000016323 0.000003797 0.000003564 0.000019958 -0.000004459 -0.000014159 -0.000039442 -0.000014412 0.000018182 -0.000015902 0.000031689 0.000012509 0.000006961 0.000000065 0.000006061 -0.000009542 0.000008706 -0.000004978 -0.000002547 -0.000004714 -0.000003432 0.000003413 -0.000003283 -0.000006800 -0.000001047 -0.000002086 0.000004162 -0.000000526 -0.000006141 -0.000006177 0.000001895 -0.000002982 0.000005633 -0.000001563 0.000003011 -0.000002687 -0.000001364 -0.000004938 -0.000008961 -0.000005350 0.000007804 -0.000000716 0.000005072 0.000001672 0.000009282 0.000005660 0.000017832 0.000008291 287.0572999999998 AuxInfo=1/0/N:13,11,18,15,7,12,10,9,8,17,14,19,16,2,1,6,5,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s7;s8;s8;s9;s9;s1s10;s11;s5s14s15;s2s12;s13;s6s17s18;s7;s7;s10;s11;s12;s13;s15;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000189271 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H10Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0572999999998 0 1 AuxInfo=1/0/N:13,11,18,15,7,12,10,9,8,17,14,19,16,2,1,6,5,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s7;s8;s8;s9;s9;s1s10;s11;s5s14s15;s2s12;s13;s6s17s18;s7;s7;s10;s11;s12;s13;s15;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24404.inp" -scrdir="/scratch/" chk=000189271-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 000189271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000040 0.078310 0.025091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.555272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.4986139561 226 520 226 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:13,11,18,15,7,12,10,9,8,17,14,19,16,2,1,6,5,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s7;s8;s8;s9;s9;s1s10;s11;s5s14s15;s2s12;s13;s6s17s18;s7;s7;s10;s11;s12;s13;s15;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.835685 0.000000 4.477770 11.051753 0.000000 2.947447 10.380567 2.280569 0.000000 3.265022 10.089019 1.294988 1.286706 0.000000 7.801125 3.053056 10.751476 10.377771 9.958810 0.000000 5.293372 5.351355 6.500252 6.609734 5.852463 5.800961 0.000000 4.089305 6.394209 5.007525 5.109712 4.325406 6.608014 1.528157 0.000000 5.474807 4.128888 7.407735 7.335919 6.682359 4.276899 1.524160 2.576767 0.000000 2.746456 6.282701 4.787568 4.336126 3.833985 6.449868 2.560176 1.416200 3.028104 0.000000 4.631084 7.758034 4.146463 4.791028 3.769911 7.853136 2.561649 1.419195 3.806679 2.437463 0.000000 6.039234 2.800021 8.533342 8.179793 7.684411 3.751107 2.558585 3.676825 1.416478 3.869114 4.993900 0.000000 5.637429 4.622695 7.447054 7.543173 6.830918 3.743387 2.566276 3.192339 1.420186 3.495587 4.236874 2.429646 0.000000 1.810158 7.542658 3.655623 2.952056 2.563349 7.570037 3.860402 2.460384 4.406431 1.408241 2.824023 5.251302 4.687221 0.000000 4.149592 8.809548 2.754937 3.592354 2.464820 8.789875 3.854441 2.453397 4.966771 2.812924 1.404028 6.124797 5.251685 2.447960 0.000000 2.851734 8.726745 2.369571 2.388700 1.483331 8.679622 4.372103 2.844488 5.221499 2.444427 2.446791 6.242931 5.454764 1.418477 1.415808 0.000000 6.674363 1.836092 9.517829 9.082500 8.650130 2.457165 3.846290 4.859369 2.444729 4.854158 6.191819 1.403396 2.786621 6.159583 7.257318 7.256251 0.000000 6.321517 4.114346 8.567318 8.521590 7.910923 2.461067 3.863808 4.516055 2.465354 4.573315 5.610579 2.817409 1.404911 5.696426 6.547951 6.600518 2.420056 0.000000 6.841953 2.802096 9.583501 9.283327 8.800462 1.387090 4.413904 5.257277 2.889828 5.202231 6.507134 2.482766 2.469746 6.402265 7.494569 7.463800 1.422573 1.428579 0.000000 5.627322 5.224388 6.987077 6.910124 6.261661 6.248985 1.108680 2.149670 2.156399 3.009730 3.093723 2.616976 3.462398 4.272844 4.331052 4.813514 4.017541 4.621363 4.888507 0.000000 6.167945 5.994380 6.732267 7.182521 6.278686 6.262026 1.107917 2.148988 2.171683 3.431833 2.630027 3.260903 2.894007 4.599578 4.025616 4.839915 4.461269 4.213320 4.900278 1.767461 0.000000 2.829816 5.381757 5.752220 5.034695 4.721150 5.644188 2.764884 2.176939 2.722016 1.094146 3.431910 3.242570 3.228064 2.163148 3.906718 3.431331 4.062872 4.062335 4.462605 3.110620 3.790294 0.000000 5.726327 8.116087 4.787431 5.721127 4.629466 8.231747 2.767401 2.181594 4.114452 3.433430 1.095491 5.318162 4.554006 3.919496 2.164950 3.435698 6.547922 5.955204 6.873767 3.246293 2.392199 4.342531 0.000000 6.291210 2.903118 8.792632 8.326080 7.894832 4.617828 2.779216 3.916283 2.186705 4.137544 5.193348 1.095288 3.433092 5.494758 6.328743 6.463916 2.161526 3.912412 3.460734 2.373388 3.512135 3.547230 5.485445 0.000000 5.570783 5.719203 6.779789 7.151960 6.316995 4.619764 2.771953 3.038927 2.179576 3.472877 3.778020 3.426671 1.096559 4.471063 4.695918 5.006782 3.883115 2.161182 3.453567 3.834698 2.859362 3.509297 4.048304 4.347615 0.000000 5.006260 9.843968 2.392934 3.830266 2.613741 9.769464 4.745945 3.454012 5.924600 3.905796 2.186263 7.122044 6.155296 3.426043 1.093376 2.156324 8.270442 7.464510 8.475212 5.198629 4.733793 4.999335 2.518315 7.312319 5.498987 0.000000 6.750790 4.979681 8.821137 8.891024 8.256050 2.695587 4.737495 5.226000 3.454698 5.242061 6.184074 3.913804 2.172006 6.211682 7.012179 7.040747 3.417380 1.096413 2.178578 5.590962 4.976473 4.806223 6.516948 5.008824 2.485502 7.864770 0.000000 8.329975 2.584419 11.501497 10.995174 10.645333 1.017209 6.368418 7.243165 4.863760 7.044991 8.544501 4.068650 4.558008 8.186239 9.502837 9.357920 2.670408 3.378030 2.091255 6.668516 6.880208 6.162109 8.929876 4.758122 5.507760 10.510082 3.708221 0.000000 8.131898 4.062406 10.952683 10.669972 10.225924 1.015194 6.382878 7.086951 4.877348 6.913110 8.255579 4.574157 4.077518 7.944821 9.128618 9.005251 3.375496 2.681284 2.095883 6.952750 6.773253 6.166674 8.631469 5.513466 4.780369 10.070469 2.484565 1.753020 0.000000 C13H10Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:13,11,18,15,7,12,10,9,8,17,14,19,16,2,1,6,5,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s7;s8;s8;s9;s9;s1s10;s11;s5s14s15;s2s12;s13;s6s17s18;s7;s7;s10;s11;s12;s13;s15;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6727850 0.1230301 0.1158519 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= 10153 NPrTT= 51148 LenC2= 8406 LenP2D= 26789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.83D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1679.77305657581 -1679.85626115222 -0.083204576417 -1666.80534232868 13.050918823541 -1679.75604963977 -12.950707311088 -1678.72762335525 1.028426284524 -1680.20848169360 -1.480858338352 -1680.19700542025 0.011476273349 -1680.15465137359 0.042354046662 -1680.23196854145 -0.077317167862 -1680.23401604339 -0.002047501936 -1680.23426570975 -0.000249666364 -1680.23427653476 -0.000010825014 -1680.23442092167 -0.000144386911 -1680.23441790342 0.000003018253 -1680.23442153960 -0.000003636176 -1680.23442151845 0.000000021146 -1680.23442199173 -0.000000473282 -1680.23442202624 -0.000000034510 -1680.23442202745 -0.000000001202 -1680.23442202761 -0.000000000164 -1680.23442202763 -0.000000000018 -1680.23442202764 -0.000000000016 -1680.23442203 22 1.674044731659e+03 -6.991336541761e+03 2.120558774118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334856984. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.27D-14 1.11D-09 XBig12= 6.97D+02 1.13D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.27D-14 1.11D-09 XBig12= 5.88D+02 8.45D+00. 87 vectors produced by pass 2 Test12= 1.27D-14 1.11D-09 XBig12= 1.99D+00 1.82D-01. 87 vectors produced by pass 3 Test12= 1.27D-14 1.11D-09 XBig12= 2.93D-03 5.57D-03. 78 vectors produced by pass 4 Test12= 1.27D-14 1.11D-09 XBig12= 9.90D-07 8.45D-05. 17 vectors produced by pass 5 Test12= 1.27D-14 1.11D-09 XBig12= 6.57D-11 1.19D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.11D-09 XBig12= 2.02D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 446 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.520 23.496 169.878 -10.016 0.160 133.675 474.669 68.432 399.410 -39.119 -22.884 273.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921S 2017-10-24T16:24:50.000+02:00 -100.72114 -100.71485 -18.80329 -18.80048 -14.21447 -14.02467 -10.00103 -9.98925 -9.97605 -9.96963 -9.95547 -9.94761 -9.94054 -9.93888 -9.93078 -9.92742 -9.92654 -9.92137 -9.92032 -9.20000 -9.19379 -7.02634 -7.01925 -7.01217 -7.01090 -7.00599 -7.00566 -1.11203 -0.95599 -0.86569 -0.84313 -0.80237 -0.79032 -0.77573 -0.75707 -0.71026 -0.69888 -0.68173 -0.66157 -0.61704 -0.58656 -0.57551 -0.55327 -0.53716 -0.49733 -0.49519 -0.49326 -0.47812 -0.46146 -0.44988 -0.43602 -0.43013 -0.42636 -0.41770 -0.41016 -0.40616 -0.39298 -0.38279 -0.37454 -0.36475 -0.35731 -0.34940 -0.33391 -0.32339 -0.30842 -0.30047 -0.29140 -0.28533 -0.28382 -0.26677 -0.26300 -0.25349 -0.24597 -0.23399 -0.23300 -0.18915 -0.13790 -0.07438 -0.06133 -0.05190 -0.04034 -0.03406 -0.02736 0.05141 0.05924 0.06354 0.08059 0.08890 0.09558 0.09676 0.10377 0.12585 0.12907 0.13022 0.14112 0.14571 0.14979 0.15578 0.16206 0.18077 0.18954 0.20180 0.20549 0.21263 0.22418 0.24059 0.24417 0.25071 0.26567 0.26948 0.28566 0.28820 0.30124 0.30688 0.31153 0.32150 0.32660 0.33302 0.33489 0.33997 0.34813 0.35032 0.35960 0.36243 0.37080 0.37668 0.38497 0.38664 0.39114 0.39323 0.40608 0.40795 0.42311 0.42925 0.43984 0.44382 0.44966 0.46972 0.48681 0.49146 0.49983 0.51845 0.52843 0.53340 0.53828 0.54065 0.54846 0.57962 0.58645 0.60509 0.60890 0.62116 0.63153 0.63892 0.65250 0.66138 0.67984 0.68819 0.68971 0.69661 0.71804 0.74046 0.75012 0.75221 0.76157 0.77643 0.80824 0.81400 0.82757 0.84637 0.85767 0.87611 0.89825 0.90016 0.92455 0.93272 0.96119 0.96976 0.99230 0.99634 1.02035 1.03497 1.05838 1.08027 1.11135 1.13165 1.13992 1.15255 1.18203 1.20084 1.31687 1.32946 1.34921 1.37614 1.40954 1.42772 1.45179 1.54149 1.71125 5.86434 5.86705 5.89568 5.90241 5.91373 5.91548 8.81050 8.82828 22.22788 22.32397 22.51128 22.52670 22.55253 22.57161 22.61113 22.62940 22.66535 22.68635 22.69774 22.74910 22.76995 31.33075 31.47809 41.44691 41.53972 217.71286 217.73351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.026422 -0.076133 -0.206939 -0.178429 0.010674 -0.679286 -0.716122 0.547388 0.530530 -0.354333 -0.449893 -0.465313 -0.369977 -0.302147 -0.341003 0.497163 -0.310335 -0.380196 0.568486 0.243522 0.233834 0.285075 0.249902 0.256924 0.237900 0.284374 0.224660 0.320893 0.312359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O N N C C C C C C C C C C C C C 0.026422 -0.076133 -0.206939 -0.178429 0.010674 -0.046034 -0.238766 0.547388 0.530530 -0.069258 -0.199991 -0.208389 -0.132076 -0.302147 -0.056629 0.497163 -0.310335 -0.155537 0.568486 0.00000 2.44267112e+00 -1.13596059e+00 5.32254611e-01 2.74520165e+02 2.34962632e+01 1.69878358e+02 -1.00163227e+01 1.59545203e-01 1.33674647e+02 -3.6314 -2.1988 -0.0027 -0.0025 -0.0020 2.6311 11.7069 14.4200 35.8548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6555 14.2824 35.8502 42.7819 89.2340 122.1438 157.9113 165.8780 177.6884 201.2215 225.9828 260.3828 281.5418 313.0931 341.3425 359.9976 376.7440 383.1755 422.6597 429.8435 437.1649 461.3441 463.4469 510.4892 515.5227 566.8652 576.0796 634.8243 663.0522 672.7607 680.0601 720.0269 725.2675 766.6442 787.5129 816.5392 837.5678 861.1996 877.1587 882.6876 896.5917 942.7550 954.3456 979.4602 1016.3984 1022.6817 1041.8734 1118.9058 1152.2881 1158.7551 1184.0940 1193.5207 1210.2852 1216.3927 1258.7688 1281.5691 1296.5105 1334.6145 1366.7212 1380.5736 1387.1880 1405.7254 1422.2568 1453.6142 1463.6571 1517.4207 1561.6722 1569.1955 1601.3911 1618.8734 1645.4909 2973.1486 3019.7030 3121.0880 3142.6212 3143.1522 3148.2120 3161.0397 3178.8749 3554.9686 3701.3088 9.5812 9.3725 7.4446 13.4369 6.0223 5.4498 8.0016 5.6021 7.9495 13.4217 5.1576 5.9335 3.7339 4.2969 6.7858 4.8312 7.0737 1.2069 7.0803 2.9021 3.2121 1.1577 3.2977 5.3898 6.1158 4.2947 5.6885 5.9143 5.1789 6.5304 5.7588 3.9877 4.8653 6.4059 4.0695 1.5416 1.6244 2.8635 1.7589 2.8548 1.7823 1.5286 1.6624 1.3895 2.1435 4.5444 1.8158 2.1305 1.7610 1.2322 1.1763 2.5320 5.1715 1.9018 1.3462 1.5778 1.9270 2.6336 4.7708 4.1912 8.1522 3.6307 4.4037 1.3573 1.8580 3.5004 7.1118 7.5503 6.4920 1.5657 2.8666 1.0600 1.0998 1.0871 1.0903 1.0954 1.0938 1.0921 1.0948 1.0454 1.1037 0.0008 0.0011 0.0056 0.0145 0.0283 0.0479 0.1176 0.0908 0.1479 0.3202 0.1552 0.2370 0.1744 0.2482 0.4658 0.3689 0.5915 0.1044 0.7452 0.3159 0.3617 0.1452 0.4173 0.8276 0.9576 0.8131 1.1123 1.4043 1.3415 1.7415 1.5692 1.2181 1.5078 2.2183 1.4870 0.6056 0.6714 1.2513 0.7974 1.3105 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