Gaussian 09 GINC-KIMIK2025 CBGUSER 000185043 EM64L-G09RevD.01 11-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 303.0566999999998 0 1 AuxInfo=1/0/N:17,14,12,20,15,16,8,19,18,13,11,10,9,2,1,6,7,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:32ClClO1O1O1NNCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s3s6s7;s4s7s8;s5s6;s11;s7;s12;s13;s13;s14;s1s16;s2s15;s18s19;s8;s8;s12;s12;s14;s14;s15;s16;s17;s17;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1241.inp" -scrdir="/scratch/" chk=000185043.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185043 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 35 35 16 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 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 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 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 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 R31 R32 R33 1 2 3 4 5 6 6 6 7 7 7 8 8 8 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 18 19 9 10 11 8 9 11 9 10 13 10 21 22 12 14 23 24 15 16 17 25 26 19 27 18 28 29 30 31 20 20 32 1.7225 1.7222 1.2055 1.1984 1.2072 1.4902 1.4243 1.45 1.4501 1.4484 1.4413 1.5244 1.116 1.116 1.4974 1.5345 1.1158 1.1157 1.4077 1.4074 1.5239 1.1097 1.1097 1.3949 1.0966 1.3946 1.0969 1.0967 1.0967 1.0973 1.3966 1.3966 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 8 9 9 9 10 6 6 6 10 10 21 3 3 6 4 4 7 5 5 6 11 11 11 14 14 23 7 7 15 12 12 12 17 17 25 13 13 19 13 13 18 14 14 14 29 29 30 1 1 16 2 2 15 18 18 19 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 9 11 11 10 13 13 10 21 22 21 22 22 6 7 7 7 8 8 6 12 12 14 23 24 23 24 24 15 16 16 17 25 26 25 26 26 19 27 27 18 28 28 29 30 31 30 31 31 16 20 20 15 20 20 19 32 32 111.0526 120.2913 128.6556 110.932 123.6572 125.4107 104.4889 111.3391 111.3253 111.7985 111.7855 106.2272 125.8049 127.2139 106.9813 125.3742 128.0824 106.5434 116.0773 128.4968 115.4259 111.2161 110.5344 110.5211 110.5254 110.5287 103.2519 119.49 120.0828 120.4271 111.258 109.7896 109.7879 110.2064 110.2033 105.4348 118.5369 121.5538 119.9067 118.5553 121.5618 119.8801 111.9659 111.9686 110.9554 107.3276 107.1766 107.1784 118.6786 118.627 122.6943 118.6732 118.6327 122.694 117.0923 121.4568 121.4509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 9 9 9 11 11 11 8 8 11 11 8 8 9 9 10 10 13 13 9 9 13 13 9 9 10 10 6 6 21 21 22 22 5 5 5 6 6 6 11 11 11 23 23 23 24 24 24 7 7 16 16 7 7 15 15 12 12 12 25 25 25 26 26 26 13 13 27 27 13 13 28 28 1 1 16 16 2 2 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 10 21 22 10 21 22 3 7 3 7 5 12 5 12 3 6 3 6 4 8 4 8 15 16 15 16 4 7 4 7 4 7 14 23 24 14 23 24 17 25 26 17 25 26 17 25 26 19 27 19 27 18 28 18 28 29 30 31 29 30 31 29 30 31 2 20 2 20 1 20 1 20 19 32 19 32 18 32 18 32 -0.4354 -121.2809 120.3871 179.3517 58.5062 -59.8259 -179.664 0.315 0.5714 -179.4495 0.0892 -179.9235 179.8348 -0.178 179.9235 -0.0552 -0.0271 179.9942 179.7482 -0.2136 -0.3023 179.7359 -165.5521 14.5792 14.5046 -165.3641 -179.5782 0.3823 -59.0386 120.9218 59.9059 -120.1337 -0.1095 -123.2738 123.0495 179.9051 56.7408 -56.9359 179.9987 57.7316 -57.7393 -56.8318 -179.0989 65.4301 56.8441 -65.4231 179.106 -179.8126 -0.4051 0.0557 179.4631 179.9081 -0.7014 0.0406 179.4311 60.273 -60.3237 179.9726 -177.7012 61.702 -58.0017 -61.7483 177.6549 57.9512 -179.9918 -0.1023 0.5907 -179.5198 -179.9916 -0.0984 0.6074 -179.4994 179.9482 -0.0503 0.0549 -179.9436 179.9376 -0.0639 0.0482 -179.9534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9578 LenP2D= 30106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00403 0.00450 0.00543 0.00629 0.00921 0.01029 0.01061 0.01131 0.01803 0.02010 0.02061 0.02087 0.02121 0.02132 0.02140 0.02143 0.02158 0.02426 0.03098 0.03611 0.03967 0.04210 0.04847 0.05170 0.05240 0.05514 0.05562 0.06961 0.08187 0.08349 0.09507 0.10168 0.12099 0.13094 0.15738 0.15934 0.16000 0.16002 0.16018 0.16053 0.16591 0.21810 0.21888 0.23328 0.23455 0.23614 0.23810 0.24555 0.24952 0.24989 0.25004 0.25021 0.25400 0.25673 0.27814 0.29079 0.29517 0.29982 0.31299 0.31799 0.31941 0.31975 0.32029 0.32311 0.32623 0.32633 0.33186 0.33337 0.33962 0.33997 0.34050 0.34058 0.34468 0.34723 0.35635 0.37334 0.39484 0.39630 0.41463 0.41785 0.44690 0.45939 0.46130 0.46394 0.48286 0.67336 0.82685 0.96052 1.03915 RFO step: Lambda= 0.00000000D+00. 1 2 0.00048954 0.00000019 0.00000015 0.00000002 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.43570 3.43485 2.36105 2.36058 2.37985 2.78712 2.66916 2.70523 2.72881 2.69401 2.71957 2.88213 2.08542 2.08549 2.87130 2.91273 2.09394 2.09406 2.67952 2.67901 2.91542 2.08967 2.08967 2.65520 2.06028 2.65507 2.06011 2.09072 2.09077 2.08764 2.66071 2.66068 2.06366 1.95324 2.08606 2.24381 1.94387 2.15561 2.18370 1.81050 1.94748 1.95048 1.94263 1.93851 1.87542 2.23012 2.19796 1.85509 2.21348 2.20765 1.86205 2.04352 2.17602 2.06365 1.96089 1.90239 1.90207 1.93867 1.93720 1.81674 2.08041 2.09380 2.10891 1.94666 1.90965 1.90955 1.92356 1.92358 1.84822 2.06350 2.11391 2.10559 2.06276 2.11481 2.10539 1.94397 1.94360 1.93599 1.87816 1.87962 1.87956 2.06895 2.06752 2.14671 2.06943 2.06795 2.14579 2.03866 2.12248 2.12204 -0.00532 -2.09843 2.08442 3.12422 1.03111 -1.06922 3.13735 0.00097 0.00917 -3.12721 0.00534 -3.13544 3.13263 -0.00814 -3.13222 0.00428 0.00694 -3.13974 3.13725 -0.00756 -0.00187 3.13651 -2.58686 0.56689 0.55197 -2.57746 -3.13720 0.00759 -1.04079 2.10400 1.04810 -2.09029 -0.00445 -2.16098 2.14997 3.13626 0.97973 -0.99250 3.13675 1.00394 -1.01365 -1.01029 3.14008 1.12249 1.00210 -1.13072 3.13488 -3.12958 -0.00819 -0.00025 3.12113 3.13640 -0.02814 0.00717 3.12581 1.04825 -1.04845 -3.14153 -3.11015 1.07634 -1.01674 -1.07644 3.11005 1.01698 3.14157 -0.00558 0.02008 -3.12706 3.13830 -0.00890 0.01953 -3.12767 3.13940 -0.00195 0.00341 -3.13794 3.14011 -0.00173 0.00406 -3.13778 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.91543 2.08966 2.08967 2.65521 2.06028 2.65506 2.06011 2.09072 2.09077 2.08764 2.66073 2.66068 2.06365 1.95323 2.08606 2.24382 1.94389 2.15563 2.18366 1.81049 1.94748 1.95047 1.94265 1.93850 1.87541 2.23012 2.19796 1.85509 2.21347 2.20767 1.86204 2.04348 2.17604 2.06367 1.96090 1.90250 1.90199 1.93873 1.93715 1.81670 2.08039 2.09379 2.10893 1.94665 1.90967 1.90955 1.92357 1.92357 1.84822 2.06349 2.11392 2.10560 2.06274 2.11479 2.10542 1.94397 1.94359 1.93599 1.87817 1.87963 1.87956 2.06895 2.06751 2.14671 2.06942 2.06795 2.14580 2.03866 2.12248 2.12205 -0.00545 -2.09859 2.08428 3.12413 1.03099 -1.06933 3.13750 0.00110 0.00928 -3.12712 0.00546 -3.13540 3.13279 -0.00806 -3.13232 0.00420 0.00690 -3.13976 3.13728 -0.00756 -0.00189 3.13645 -2.58695 0.56687 0.55195 -2.57742 -3.13716 0.00767 -1.04073 2.10410 1.04816 -2.09020 -0.00533 -2.16202 2.14897 3.13546 0.97877 -0.99342 3.13662 1.00378 -1.01381 -1.01024 3.14011 1.12251 1.00210 -1.13073 3.13486 -3.12954 -0.00818 -0.00028 3.12108 3.13636 -0.02823 0.00720 3.12579 1.04819 -1.04851 -3.14157 -3.11018 1.07630 -1.01676 -1.07647 3.11001 1.01694 3.14158 -0.00558 0.02012 -3.12703 3.13831 -0.00891 0.01959 -3.12763 3.13936 -0.00196 0.00339 -3.13793 3.14012 -0.00175 0.00409 -3.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001974 0.000490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.681808e-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 R31 R32 R33 1 2 3 4 5 6 6 6 7 7 7 8 8 8 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 18 19 9 10 11 8 9 11 9 10 13 10 21 22 12 14 23 24 15 16 17 25 26 19 27 18 28 29 30 31 20 20 32 1.8181 1.8176 1.2494 1.2492 1.2594 1.4749 1.4125 1.4315 1.444 1.4256 1.4391 1.5252 1.1036 1.1036 1.5194 1.5414 1.1081 1.1081 1.4179 1.4177 1.5428 1.1058 1.1058 1.4051 1.0903 1.405 1.0902 1.1064 1.1064 1.1047 1.408 1.408 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 8 9 9 9 10 6 6 6 10 10 21 3 3 6 4 4 7 5 5 6 11 11 11 14 14 23 7 7 15 12 12 12 17 17 25 13 13 19 13 13 18 14 14 14 29 29 30 1 1 16 2 2 15 18 18 19 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 9 11 11 10 13 13 10 21 22 21 22 22 6 7 7 7 8 8 6 12 12 14 23 24 23 24 24 15 16 16 17 25 26 25 26 26 19 27 27 18 28 28 29 30 31 30 31 31 16 20 20 15 20 20 19 32 32 111.9121 119.5227 128.5609 111.3755 123.5074 125.117 103.7339 111.5822 111.754 111.3044 111.0683 107.4539 127.7767 125.9338 106.2888 126.8228 126.4893 106.6876 117.0849 124.6769 118.2382 112.3507 108.999 108.9808 111.0777 110.9933 104.0918 119.1986 119.9658 120.8318 111.5352 109.4149 109.4094 110.2118 110.2133 105.8954 118.2299 121.1183 120.6415 118.1873 121.1695 120.63 111.3815 111.3598 110.9241 107.6107 107.6944 107.6907 118.5418 118.4602 122.9972 118.5699 118.4846 122.9448 116.8067 121.6093 121.584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 9 9 9 11 11 11 8 8 11 11 8 8 9 9 10 10 13 13 9 9 13 13 9 9 10 10 6 6 21 21 22 22 5 5 5 6 6 6 11 11 11 23 23 23 24 24 24 7 7 16 16 7 7 15 15 12 12 12 25 25 25 26 26 26 13 13 27 27 13 13 28 28 1 1 16 16 2 2 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 10 21 22 10 21 22 3 7 3 7 5 12 5 12 3 6 3 6 4 8 4 8 15 16 15 16 4 7 4 7 4 7 14 23 24 14 23 24 17 25 26 17 25 26 17 25 26 19 27 19 27 18 28 18 28 29 30 31 29 30 31 29 30 31 2 20 2 20 1 20 1 20 19 32 19 32 18 32 18 -0.3047 -120.2314 119.4285 179.0048 59.0781 -61.262 179.7571 0.0557 0.5255 -179.1759 0.3059 -179.6474 179.4866 -0.4667 -179.4632 0.2453 0.3978 -179.8937 179.7514 -0.4329 -0.107 179.7087 -148.2161 32.4805 31.6257 -147.6777 -179.7485 0.435 -59.6329 120.5506 60.0519 -119.7645 -0.2549 -123.8153 123.1844 179.6945 56.1341 -56.8662 179.7227 57.5213 -58.0779 -57.8855 179.9131 64.3139 57.4161 -64.7852 179.6155 -179.3117 -0.4694 -0.0145 178.8278 179.7026 -1.6123 0.4107 179.0958 60.0601 -60.0719 -179.9963 -178.1985 61.6695 -58.2549 -61.6752 178.1928 58.2684 179.9986 -0.3195 1.1505 -179.1676 179.8114 -0.5098 1.1189 -179.2023 179.8742 -0.1115 0.1952 -179.7906 179.915 -0.0993 0.2328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 303.0566999999998 AuxInfo=1/0/N:17,14,12,20,15,16,8,19,18,13,11,10,9,2,1,6,7,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:32ClClO1O1O1NNCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s3s6s7;s4s7s8;s5s6;s11;s7;s12;s13;s13;s14;s1s16;s2s15;s18s19;s8;s8;s12;s12;s14;s14;s15;s16;s17;s17;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.368496 0.000000 4.868775 6.927602 0.000000 6.925597 4.880395 4.658268 0.000000 8.982683 9.543408 4.214947 5.190730 0.000000 6.846673 7.414715 2.343268 3.555879 2.258081 0.000000 5.152793 5.145122 2.381317 2.354539 4.533172 2.310360 0.000000 7.475688 6.968204 3.565239 2.452304 2.739826 1.490191 2.383121 0.000000 5.431718 6.475169 1.205542 3.537397 3.614393 1.424277 1.450101 2.402936 0.000000 6.491808 5.454432 3.552674 1.198414 4.204512 2.383554 1.448413 1.524445 2.387767 0.000000 7.857109 8.849536 3.039238 4.897703 1.207232 1.450012 3.732049 2.550098 2.590585 3.770579 0.000000 7.577256 9.452408 2.814702 6.038151 2.439286 2.491820 4.399053 3.880255 2.992222 4.851166 1.497401 0.000000 3.990415 3.990350 2.987642 2.983892 5.945640 3.696606 1.441320 3.786057 2.548905 2.567992 5.068829 5.515724 0.000000 8.972659 10.973544 4.315728 7.369708 2.845947 3.829521 5.897890 5.052046 4.514761 6.211558 2.502020 1.534534 7.047667 0.000000 4.509489 2.686389 4.363386 2.830298 6.920376 4.747974 2.461011 4.455197 3.801887 2.989346 6.178573 6.787759 1.407693 8.306072 0.000000 2.686562 4.509012 2.826059 4.358632 6.569983 4.342413 2.468158 4.814993 2.966484 3.817733 5.534425 5.616240 1.407408 7.129494 2.443178 0.000000 9.079061 11.745886 4.857348 8.562269 4.355365 5.014693 6.827313 6.366375 5.382426 7.373672 3.852494 2.524419 7.797072 1.523878 9.129198 7.620375 0.000000 1.722518 3.969556 4.139703 5.282932 7.961577 5.727113 3.732540 6.110340 4.355336 4.966798 6.925189 6.950369 2.408765 8.446286 2.786973 1.394602 8.832349 0.000000 3.969838 1.722169 5.283956 4.146410 8.246280 6.033106 3.728077 5.838214 4.948356 4.378331 7.437815 7.904801 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4.367913 0.000000 9.231165 11.531961 4.858317 8.769733 4.849075 5.262280 6.901151 6.627940 5.473994 7.533793 4.236203 2.819985 7.782067 2.201990 8.975492 7.705576 1.106362 8.848694 9.948506 9.930826 6.817046 7.062495 2.614507 3.149680 3.113785 2.558167 9.274737 6.946706 0.000000 8.959021 11.772859 4.868678 8.779484 4.842657 5.261756 6.910546 6.627854 5.480334 7.541393 4.233047 2.819758 7.795337 2.201735 9.118483 7.566373 1.106387 8.735753 10.076965 9.947229 7.043303 6.830925 3.156321 2.608878 2.557799 3.113628 9.505230 6.658770 1.785724 0.000000 10.533218 12.860309 6.078127 9.576133 4.973255 6.003344 7.931536 7.240295 6.507645 8.361858 4.729256 3.513520 8.961219 2.194980 10.195749 8.932975 1.104731 10.154737 11.254848 11.276762 7.411511 7.435804 3.816848 3.812773 2.528685 2.528792 10.434816 8.118197 1.785340 1.785318 0.000000 2.924167 2.923972 6.219090 6.250295 9.861444 7.564743 5.373403 7.667378 6.294493 6.294968 8.854704 9.104221 3.934327 10.632194 3.461125 3.461675 11.121000 2.187863 2.187584 1.092039 8.299429 8.284256 8.679340 8.700939 11.119491 11.102687 4.354496 4.354616 10.841302 10.858556 12.225402 0.000000 0.4428411 0.1316614 0.1058028 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= 220 221 222 224 224 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9522 LenP2D= 29866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.54D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1756.14898041722 -1755.71069612630 0.438284290926 -1756.45644850119 -0.745752374888 -1756.64329646623 -0.186847965040 -1756.66932630218 -0.026029835957 -1756.67758790754 -0.008261605361 -1756.67835642653 -0.000768518989 -1756.67843559802 -0.000079171485 -1756.67844454958 -0.000008951563 -1756.67855441817 -0.000109868590 -1756.67855414222 0.000000275954 -1756.67855476995 -0.000000627738 -1756.67855499195 -0.000000221996 -1756.67855506551 -0.000000073559 -1756.67855506963 -0.000000004126 -1756.67855506989 -0.000000000252 -1756.67855506986 0.000000000025 -1756.67855506987 -0.000000000012 -1756.67855507 18 1.751189358569e+03 -7.588520102544e+03 2.355580498512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.40082018e-01 -2.66508897e-01 -3.99944971e-02 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 17 17 8 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 1 1 -0.004856866 -0.044808761 0.004754173 -0.036197255 0.026642673 -0.006474103 0.002708622 -0.067347321 -0.008388424 -0.047510155 0.060690528 0.007719947 0.051058805 0.053760197 0.005642643 -0.015353752 0.008076731 0.001142568 0.007338117 0.003198218 0.000290473 0.014296990 -0.000080071 -0.000249774 0.000916790 0.067131870 0.008075577 0.045781233 -0.065028533 -0.007834664 -0.062538226 -0.041843964 -0.003917181 0.006175029 -0.013603411 -0.001855296 0.011970169 0.005321209 0.000201356 0.003669053 0.006662834 0.000729840 0.002012662 0.012533068 -0.002211956 0.010310994 -0.007197014 0.003055280 0.005040430 -0.003901698 -0.000573689 0.002230103 0.026830113 -0.002994478 0.020989962 -0.016484348 0.003884724 -0.004930425 -0.002204292 -0.000187008 -0.003665367 -0.004557076 0.004250496 -0.003802757 -0.003273371 -0.005156573 0.001479848 0.004004127 0.003806213 0.001439857 0.004729338 -0.002772188 -0.001321137 -0.000644386 -0.001424617 -0.001283314 -0.000997479 0.001298316 -0.000168065 -0.005413782 0.000867097 -0.004019991 0.003740341 -0.001019673 -0.002858388 -0.001708870 -0.005502795 -0.002696942 -0.002984367 0.005057184 0.005201930 -0.000659756 -0.000168194 -0.001417953 -0.000582748 -0.000045275 0.067347321 0.020447756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1756.69973140330 -1756.69973831922 -0.000006915914 -1756.69973802672 0.000000292503 -1756.69973837905 -0.000000352333 -1756.69973838486 -0.000000005808 -1756.69973838750 -0.000000002642 -1756.69973838770 -0.000000000201 -1756.69973838772 -0.000000000017 -1756.69973838774 -0.000000000020 -1756.69973839 9 1.750249373989e+03 -7.545826803178e+03 2.334660375240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -100.720501 -100.720126 -18.794525 -18.794207 -18.778605 -14.103013 -14.091558 -10.084522 -10.058270 -10.043396 -9.997219 -9.993971 -9.993842 -9.986879 -9.947395 -9.944128 -9.943924 -9.923653 -9.903963 -9.890724 -9.199477 -9.199098 -7.025455 -7.025086 -7.011425 -7.011047 -7.011003 -7.010613 -1.033688 -1.003753 -0.991884 -0.938671 -0.889422 -0.841933 -0.807296 -0.774622 -0.742788 -0.722020 -0.707552 -0.694251 -0.665703 -0.642130 -0.615087 -0.579424 -0.560136 -0.548048 -0.515551 -0.505818 -0.496324 -0.483449 -0.464626 -0.456470 -0.445188 -0.437175 -0.421067 -0.418016 -0.415696 -0.410741 -0.401436 -0.398140 -0.394281 -0.382357 -0.374378 -0.370197 -0.366385 -0.358814 -0.335722 -0.329076 -0.323537 -0.318869 -0.310723 -0.296166 -0.289082 -0.282723 -0.278735 -0.277221 -0.270115 -0.254281 -0.243084 -0.242278 -0.239412 -0.103108 -0.092571 -0.069950 -0.059568 -0.050955 -0.019010 -0.006069 0.047600 0.055684 0.065076 0.075091 0.087082 0.096544 0.104384 0.113599 0.116318 0.129082 0.132370 0.134469 0.140173 0.142266 0.156617 0.159347 0.165464 0.171753 0.173281 0.187074 0.188167 0.195725 0.201659 0.211649 0.218579 0.229181 0.238547 0.240739 0.256486 0.261852 0.264190 0.266717 0.270406 0.275774 0.280199 0.291171 0.292953 0.294720 0.305359 0.316467 0.318995 0.329637 0.335006 0.339312 0.342959 0.344584 0.355127 0.374776 0.375227 0.385200 0.386654 0.393092 0.407710 0.420943 0.430879 0.435510 0.450253 0.452868 0.467708 0.474132 0.479551 0.489171 0.495640 0.498305 0.515619 0.536631 0.557034 0.564251 0.584158 0.591466 0.604072 0.609169 0.622929 0.628619 0.638916 0.652949 0.668632 0.677128 0.680855 0.688043 0.718147 0.742830 0.752073 0.760915 0.763971 0.786549 0.801769 0.819810 0.836771 0.841912 0.858764 0.876892 0.878944 0.896497 0.907734 0.921528 0.936164 0.954487 0.958052 0.975504 1.000779 1.005491 1.037238 1.043661 1.052955 1.066630 1.081732 1.088734 1.097410 1.119104 1.135458 1.151291 1.200715 1.233336 1.247055 1.289473 1.295881 1.359728 1.385232 1.413102 1.497344 1.632517 1.651003 1.668048 5.854189 5.864392 5.883273 5.891528 5.896748 5.902681 8.762251 8.844804 22.239209 22.339382 22.385217 22.401319 22.489711 22.517313 22.546135 22.556569 22.624010 22.626262 22.658610 22.659335 22.744919 31.441062 31.485757 41.502097 41.504337 41.520694 217.657662 217.756461 137.016864 137.016864 29.116663 29.116739 29.116960 22.044150 22.043986 15.958431 15.956585 15.957842 15.957007 15.956165 15.956161 15.955459 15.953831 15.953183 15.953436 15.955544 15.958407 15.957592 21.398154 21.398156 20.478850 20.478841 20.497716 20.497724 20.497829 20.497848 2.229909 2.613830 2.550744 2.335737 2.098441 1.890642 2.555360 2.313152 1.664756 1.777791 1.847576 2.062800 1.763021 1.538192 1.750983 1.806710 1.853899 1.463355 1.653825 1.642983 1.133256 1.297978 1.469794 1.616908 1.564065 1.034027 1.948676 2.093673 1.610561 1.670727 1.956922 1.674419 1.943013 1.214738 1.569708 1.460492 1.458098 1.832834 1.458466 1.748882 1.387290 1.800826 1.234852 1.075963 2.411867 2.398596 2.221194 2.316017 2.100719 2.437484 2.293774 1.799703 1.828473 2.228316 1.793722 1.617917 1.984307 2.744847 2.374886 2.700317 1.935854 1.809200 1.867047 1.117776 1.761609 1.901293 1.445935 2.000761 1.905051 1.550921 1.457425 1.472572 1.146064 1.287697 1.142369 2.013673 1.375432 1.617343 1.209111 1.439355 1.948208 1.402344 1.319619 1.618875 1.552194 1.707914 1.330918 1.661868 1.628668 1.286004 1.362909 1.468435 1.259433 1.698127 2.143314 1.361794 1.635716 1.571384 1.865302 1.634901 1.919960 1.494541 1.551002 1.454353 1.946616 1.692964 1.893141 2.250442 2.590210 2.044162 1.735579 1.901359 1.911559 1.953078 2.308815 2.477143 2.447927 1.824529 1.755613 3.220566 3.303213 2.411412 2.222642 2.502756 2.418734 2.026638 2.804018 2.252712 2.144303 2.436167 2.855958 2.364061 2.560482 2.733568 2.384911 2.481534 2.918456 2.839169 2.363923 3.181042 2.810698 2.690736 2.683648 2.660199 2.618505 2.545464 2.755234 2.833216 2.763310 2.717040 2.902666 2.839808 2.772326 2.914975 2.852668 2.883882 2.988767 2.943768 2.892436 3.010953 2.990623 3.126745 3.064115 2.631952 3.013333 2.704413 3.241203 2.715715 2.645768 2.725345 3.027789 3.560060 2.975720 2.723575 2.849755 2.799058 2.957224 3.726736 3.067626 3.380495 3.690311 5.135734 5.120900 5.196360 16.518451 16.516958 16.537282 16.565644 16.560507 16.524241 34.838139 34.896282 57.406160 57.397781 57.408573 57.405539 57.404392 57.406434 57.408585 57.389231 57.395832 57.394446 57.394990 57.378632 57.384429 80.072136 80.074582 105.845780 105.844419 105.844228 561.882517 561.991005 1.750249373989D+03 PT4312S 2017-10-11T04:43:00.000+02:00 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 30 31 32 Cl Cl O 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 H H 0.002647 0.004241 -0.193456 -0.153087 -0.186708 -0.272459 -0.380089 -0.474067 0.294139 0.197907 0.245328 -0.462762 0.505925 -0.359261 -0.327950 -0.309797 -0.698119 -0.130090 -0.129376 -0.260350 0.284439 0.285206 0.255888 0.254518 0.216930 0.216945 0.318771 0.317450 0.213797 0.213490 0.227773 0.282178 0.00000 -14.10301 -14.09156 -10.08452 -10.05827 -10.04340 -9.99722 -9.99397 -9.99384 -9.98688 -9.94740 -9.94413 -9.94392 -9.92365 -9.90396 -9.89072 -9.19948 -9.19910 -7.02545 -7.02509 -7.01142 -7.01105 -7.01100 -7.01061 -1.03369 -1.00375 -0.99188 -0.93867 -0.88942 -0.84193 -0.80730 -0.77462 -0.74279 -0.72202 -0.70755 -0.69425 -0.66570 -0.64213 -0.61509 -0.57942 -0.56014 -0.54805 -0.51555 -0.50582 -0.49632 -0.48345 -0.46463 -0.45647 -0.44519 -0.43718 -0.42107 -0.41802 -0.41570 -0.41074 -0.40144 -0.39814 -0.39428 -0.38236 -0.37438 -0.37020 -0.36639 -0.35881 -0.33572 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97476 1.01009 1.09092 0.92967 1.80291 1.78363 1.80083 0.22715 0.22880 0.22784 0.92701 0.68008 0.89483 0.95443 0.59669 0.94030 0.74384 1.22401 0.97477 1.01008 1.09111 0.92971 1.79086 1.79659 1.79992 0.22815 0.22770 0.22791 0.77301 0.84582 0.88325 0.72764 0.83880 0.92284 1.13253 0.85914 0.97693 0.85856 1.30711 1.03056 1.04349 0.40828 0.21626 0.37303 1.13255 0.85912 0.98002 0.85628 1.20704 1.15119 1.01301 0.32210 0.30344 0.35457 1.13254 0.85915 0.97600 0.86893 1.22196 1.14888 1.00082 0.36619 0.28905 0.36454 1.15923 0.83096 0.82552 0.71650 0.97429 0.95930 1.15097 0.11514 0.08050 0.42194 1.15921 0.83096 0.82268 0.75848 0.96651 0.98407 1.13247 0.16095 0.10237 0.44519 1.17424 0.81418 0.73509 0.66952 0.87210 0.81668 0.98374 0.08545 0.06540 0.25489 1.17447 0.81434 0.79503 0.11483 0.83867 0.87079 0.78663 0.14642 0.03638 0.14844 1.17454 0.81407 0.79304 0.24375 0.91631 0.82884 0.73687 0.07116 0.10075 0.14681 1.17464 0.81401 0.79782 0.27354 0.81028 0.92358 0.71620 0.03557 0.05078 0.15714 1.17424 0.81416 0.72651 0.65000 0.90491 0.85602 0.92962 0.06647 0.10651 0.22565 1.17436 0.81413 0.76435 0.29589 0.81216 0.92212 0.84402 -0.10649 -0.17363 0.13221 1.17427 0.81428 0.72284 0.61934 0.84304 0.88486 0.93293 0.08532 0.06994 0.20632 1.17432 0.81402 0.75048 0.54732 0.88649 0.95177 0.79824 -0.01090 0.20331 0.20675 1.17432 0.81402 0.75073 0.54808 0.93034 0.90402 0.80237 0.06285 0.11440 0.21743 1.17425 0.81437 0.72379 0.68984 0.91833 0.86868 0.91639 0.22284 0.14275 0.21727 1.17449 0.81395 0.74868 0.66106 0.94459 0.76766 0.82586 -0.04668 -0.02675 0.21104 1.17449 0.81395 0.74838 0.66370 0.84267 0.87779 0.81761 -0.04551 -0.02582 0.20878 1.17435 0.81405 0.75175 0.53659 0.94243 0.88397 0.80120 0.15132 0.01746 0.17826 0.50185 0.20412 0.50186 0.20313 0.50344 0.24167 0.50366 0.24476 0.51237 0.26871 0.51241 0.26890 0.50490 0.18818 0.50493 0.19076 0.51053 0.27858 0.51055 0.27922 0.51094 0.26387 0.50620 0.20664 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 30 31 32 Cl Cl O 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 H H -0.037794 -0.036005 -0.205882 -0.179306 -0.228061 -0.234336 -0.362888 -0.471294 0.274004 0.173860 0.246464 -0.454093 0.520859 -0.353131 -0.321803 -0.318557 -0.688521 -0.073896 -0.076034 -0.251395 0.294025 0.295002 0.254886 0.251578 0.218922 0.218695 0.306916 0.304313 0.210894 0.210225 0.225189 0.287164 0.00000 7.01729773e-01 -3.30583915e-01 -7.21249549e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7836 -0.8403 -0.1833 1.9801 -137.1276 -141.1631 -128.8807 -2.4952 -0.1706 -2.8372 -1.4038 -5.4393 6.8431 -2.4952 -0.1706 -2.8372 127.1454 51.4986 11.0253 64.7248 -45.8748 -6.3423 63.6302 23.1409 -5.0233 -2.0914 -9656.5336 -2686.3526 -396.2113 -157.3426 -121.7383 1.6704 47.2333 -65.3402 94.1485 -2121.3350 -1686.6457 -487.4791 32.3837 3.9470 -5.5636 0 -1756.6997384 4.44E-9 6.06E-6 -1.0436846,-4.0439925,5.0876771,-1.8551469,-0.1268192,-2.1093687 C01 [X(C13H12Cl2N2O3)] 0.7017298 -0.3305839 -0.072125 @ 0.000000700 0.000001334 0.000007595 -0.000000831 -0.000003744 -0.000003301 0.000000382 -0.000006722 0.000003961 0.000010219 -0.000013740 -0.000009679 -0.000008764 -0.000004687 0.000003772 0.000002667 -0.000002453 -0.000009434 0.000015063 -0.000006096 -0.000005673 -0.000008170 0.000013301 -0.000004810 -0.000005538 0.000002206 -0.000001512 -0.000014465 0.000020175 -0.000000535 0.000003931 0.000003812 -0.000000386 0.000000441 0.000013228 -0.000021457 -0.000001169 -0.000001124 -0.000001788 -0.000000493 -0.000002016 0.000006075 0.000006191 0.000001748 -0.000002061 -0.000001417 -0.000002546 0.000007413 -0.000000465 0.000001406 0.000002348 0.000006807 -0.000003022 0.000005413 -0.000001924 -0.000003451 0.000000995 -0.000007228 -0.000002076 -0.000001200 -0.000000529 -0.000002058 -0.000005391 -0.000000879 0.000002013 -0.000006259 -0.000002042 -0.000007526 0.000012070 0.000002397 -0.000000066 0.000009686 -0.000000256 0.000003959 -0.000001904 0.000000994 0.000000286 -0.000002010 -0.000001583 -0.000002641 -0.000003540 0.000000725 0.000002464 0.000001886 0.000000569 -0.000001982 0.000004094 0.000001132 0.000001707 0.000007291 0.000002359 0.000001222 0.000004246 0.000001176 -0.000002911 0.000004095 303.0566999999998 AuxInfo=1/0/N:17,14,12,20,15,16,8,19,18,13,11,10,9,2,1,6,7,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:32ClClO1O1O1NNCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s3s6s7;s4s7s8;s5s6;s11;s7;s12;s13;s13;s14;s1s16;s2s15;s18s19;s8;s8;s12;s12;s14;s14;s15;s16;s17;s17;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000185043 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0566999999998 0 1 AuxInfo=1/0/N:17,14,12,20,15,16,8,19,18,13,11,10,9,2,1,6,7,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:32ClClO1O1O1NNCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s3s6s7;s4s7s8;s5s6;s11;s7;s12;s13;s13;s14;s1s16;s2s15;s18s19;s8;s8;s12;s12;s14;s14;s15;s16;s17;s17;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14671.inp" -scrdir="/scratch/" chk=000185043-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185043 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 35 35 16 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 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 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 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 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| 0.000156 0.000041 0.075349 0.022111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.886455e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.2173776162 240 552 240 81 81 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 32 32 32 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 0 0 0 303.0566999999998 AuxInfo=1/0/N:17,14,12,20,15,16,8,19,18,13,11,10,9,2,1,6,7,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:32ClClO1O1O1NNCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s3s6s7;s4s7s8;s5s6;s11;s7;s12;s13;s13;s14;s1s16;s2s15;s18s19;s8;s8;s12;s12;s14;s14;s15;s16;s17;s17;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549347 0.000000 5.051910 6.906165 0.000000 6.936424 5.076544 4.728185 0.000000 9.127350 9.594522 4.306002 5.212444 0.000000 6.950662 7.447062 2.391269 3.576827 2.297175 0.000000 5.249751 5.239788 2.400794 2.393202 4.543024 2.285693 0.000000 7.522772 7.064761 3.604627 2.480408 2.736534 1.474879 2.367944 0.000000 5.583727 6.507506 1.249412 3.576391 3.644066 1.412457 1.444026 2.392726 0.000000 6.507602 5.584504 3.569965 1.249166 4.206858 2.359970 1.425607 1.525157 2.370276 0.000000 7.974589 8.839711 3.073021 4.894259 1.259361 1.431546 3.690547 2.511059 2.562258 3.728400 0.000000 7.826550 9.485429 2.906024 6.104650 2.464150 2.533036 4.436523 3.892701 3.039942 4.873134 1.519429 0.000000 4.094732 4.095199 2.977681 3.007371 5.956035 3.670583 1.439134 3.768727 2.539839 2.542413 5.027519 5.557237 0.000000 9.250571 10.997100 4.418092 7.419849 2.848887 3.868193 5.933148 5.051974 4.564732 6.224735 2.542756 1.541350 7.092748 0.000000 4.626242 2.778630 4.283715 2.946308 6.903943 4.701191 2.464274 4.461953 3.753513 3.023554 6.100471 6.765295 1.417942 8.281224 0.000000 2.778584 4.626860 2.917615 4.311996 6.616745 4.350730 2.473663 4.782439 3.022041 3.754158 5.546168 5.746826 1.417671 7.272339 2.465940 0.000000 9.450422 11.793434 4.984958 8.654269 4.380161 5.080450 6.904711 6.396738 5.469133 7.422412 3.908871 2.549838 7.890163 1.542774 9.137418 7.836257 0.000000 1.818095 4.076032 4.196149 5.245663 8.013310 5.737432 3.743894 6.089481 4.400715 4.919429 6.938159 7.076768 2.421887 8.591260 2.808147 1.405004 9.052093 0.000000 4.076231 1.817644 5.215505 4.225822 8.246390 6.001196 3.738318 5.847847 4.919479 4.401958 7.378045 7.906170 2.422718 9.439896 1.405073 2.809217 10.172274 2.398517 0.000000 2.779873 2.779800 5.224996 5.256177 8.774882 6.479032 4.281367 6.580941 5.225973 5.226560 7.781772 8.083979 2.842288 9.619200 2.471505 2.472075 10.174878 1.407989 1.407972 0.000000 8.367165 7.392960 4.302538 2.853939 2.738925 2.142544 3.131068 1.103557 3.149988 2.183336 2.824816 4.252284 4.469977 5.239465 4.952379 5.599015 6.645048 6.858615 6.356969 7.225212 0.000000 8.035201 7.724425 4.301566 2.852586 2.765535 2.144688 3.123503 1.103593 3.146530 2.180399 2.842375 4.268229 4.459843 5.264284 5.170445 5.375083 6.665421 6.678695 6.518200 7.210756 1.779418 0.000000 7.483379 9.077649 2.571196 6.186652 3.181307 2.785018 4.335293 4.183850 2.940806 4.955490 2.152368 1.108065 5.310107 2.198185 6.457577 5.477006 2.798518 6.729802 7.531286 7.690758 4.449156 4.795905 0.000000 7.150783 9.378004 2.590148 6.205983 3.178006 2.789802 4.353812 4.190308 2.955593 4.972396 2.152178 1.108128 5.331660 2.197164 6.653728 5.284417 2.793561 6.583961 7.698746 7.712383 4.788235 4.462699 1.747477 0.000000 9.694731 11.468323 4.977106 7.568262 2.761794 4.130835 6.276606 5.153523 4.982177 6.421564 2.769891 2.175246 7.498574 1.105804 8.707310 7.690833 2.186728 9.042366 9.899529 10.091033 5.399219 5.129906 3.104436 2.560469 0.000000 9.943808 11.223549 4.966895 7.556703 2.772292 4.131089 6.266078 5.153194 4.974993 6.412367 2.774151 2.175173 7.484694 1.105803 8.558941 7.826074 2.186745 9.150121 9.770040 10.074881 5.103627 5.430573 2.558459 3.103692 1.765051 0.000000 5.716338 2.905649 4.799023 2.372493 6.759308 4.721309 2.702830 4.194335 4.050841 2.756581 6.116782 6.969512 2.190225 8.430852 1.090252 3.458050 9.416228 3.898257 2.173563 3.453383 4.489493 4.912268 6.692971 7.006191 8.833346 8.587451 0.000000 2.904977 5.716873 2.350924 4.824685 6.228273 4.081084 2.719091 4.782980 2.756017 4.052099 5.092840 5.089613 2.190448 6.569825 3.458378 1.090166 7.026242 2.173307 3.899241 3.453611 5.678132 5.296717 4.889494 4.480103 6.960201 7.232868 4.367913 0.000000 9.231165 11.531960 4.858317 8.769733 4.849075 5.262279 6.901150 6.627940 5.473994 7.533793 4.236202 2.819985 7.782067 2.201989 8.975492 7.705576 1.106363 8.848693 9.948505 9.930825 6.817046 7.062495 2.614507 3.149681 3.113786 2.558166 9.274736 6.946706 0.000000 8.959021 11.772858 4.868679 8.779483 4.842657 5.261756 6.910546 6.627854 5.480334 7.541393 4.233047 2.819758 7.795336 2.201734 9.118484 7.566373 1.106387 8.735753 10.076965 9.947229 7.043303 6.830925 3.156321 2.608879 2.557799 3.113627 9.505230 6.658770 1.785723 0.000000 10.533219 12.860309 6.078127 9.576133 4.973255 6.003345 7.931536 7.240296 6.507646 8.361859 4.729256 3.513520 8.961219 2.194980 10.195749 8.932975 1.104731 10.154737 11.254848 11.276762 7.411511 7.435804 3.816848 3.812773 2.528685 2.528791 10.434816 8.118197 1.785341 1.785318 0.000000 2.924167 2.923972 6.219090 6.250295 9.861444 7.564743 5.373403 7.667378 6.294493 6.294968 8.854704 9.104221 3.934327 10.632194 3.461125 3.461675 11.121001 2.187864 2.187584 1.092040 8.299429 8.284256 8.679341 8.700939 11.119491 11.102687 4.354495 4.354617 10.841302 10.858556 12.225403 0.000000 C13H12Cl2N2O3 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 0 0 0 303.0566999999998 AuxInfo=1/0/N:17,14,12,20,15,16,8,19,18,13,11,10,9,2,1,6,7,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:32ClClO1O1O1NNCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s3s6s7;s4s7s8;s5s6;s11;s7;s12;s13;s13;s14;s1s16;s2s15;s18s19;s8;s8;s12;s12;s14;s14;s15;s16;s17;s17;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4428411 0.1316614 0.1058029 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= 11628 NPrTT= 58424 LenC2= 9522 LenP2D= 29866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.54D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 221 222 222 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1756.16112818873 -1755.47688360200 0.684244586727 -1756.26935941854 -0.792475816544 -1756.67908560632 -0.409726187778 -1756.69261909377 -0.013533487451 -1756.69863778954 -0.006018695766 -1756.69928923928 -0.000651449739 -1756.69948954164 -0.000200302367 -1756.69950842016 -0.000018878518 -1756.69951215457 -0.000003734410 -1756.69971869766 -0.000206543084 -1756.69971885356 -0.000000155906 -1756.69971879670 0.000000056861 -1756.69971900710 -0.000000210400 -1756.69971903877 -0.000000031665 -1756.69971903928 -0.000000000513 -1756.69971903945 -0.000000000167 -1756.69971903947 -0.000000000020 -1756.69971903949 -0.000000000021 -1756.69971904 19 1.750249498554e+03 -7.545827255940e+03 2.334660660730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206052. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.30D-14 1.01D-09 XBig12= 4.26D+02 9.03D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.30D-14 1.01D-09 XBig12= 2.17D+02 2.69D+00. 96 vectors produced by pass 2 Test12= 1.30D-14 1.01D-09 XBig12= 1.07D+00 1.49D-01. 96 vectors produced by pass 3 Test12= 1.30D-14 1.01D-09 XBig12= 1.49D-03 4.56D-03. 81 vectors produced by pass 4 Test12= 1.30D-14 1.01D-09 XBig12= 3.43D-07 6.04D-05. 18 vectors produced by pass 5 Test12= 1.30D-14 1.01D-09 XBig12= 2.97D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.01D-09 XBig12= 6.32D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.382 -2.083 207.873 -10.717 -3.726 97.694 403.887 -11.173 435.258 -29.588 -3.653 163.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2334S 2017-10-11T04:52:57.000+02:00 -100.72050 -100.72013 -18.79452 -18.79421 -18.77860 -14.10302 -14.09155 -10.08452 -10.05827 -10.04339 -9.99722 -9.99397 -9.99384 -9.98688 -9.94739 -9.94412 -9.94392 -9.92366 -9.90396 -9.89072 -9.19947 -9.19910 -7.02545 -7.02509 -7.01142 -7.01104 -7.01100 -7.01061 -1.03369 -1.00375 -0.99188 -0.93867 -0.88942 -0.84193 -0.80729 -0.77462 -0.74279 -0.72202 -0.70755 -0.69425 -0.66570 -0.64213 -0.61509 -0.57942 -0.56013 -0.54805 -0.51555 -0.50582 -0.49633 -0.48345 -0.46462 -0.45647 -0.44519 -0.43717 -0.42107 -0.41802 -0.41569 -0.41074 -0.40143 -0.39814 -0.39428 -0.38235 -0.37438 -0.37020 -0.36638 -0.35881 -0.33572 -0.32907 -0.32354 -0.31887 -0.31072 -0.29617 -0.28908 -0.28272 -0.27873 -0.27722 -0.27011 -0.25428 -0.24308 -0.24228 -0.23941 -0.10311 -0.09257 -0.06995 -0.05957 -0.05095 -0.01901 -0.00607 0.04759 0.05568 0.06508 0.07509 0.08708 0.09654 0.10438 0.11360 0.11632 0.12908 0.13238 0.13446 0.14017 0.14227 0.15662 0.15934 0.16546 0.17175 0.17328 0.18703 0.18816 0.19570 0.20165 0.21162 0.21857 0.22916 0.23856 0.24075 0.25649 0.26184 0.26419 0.26671 0.27041 0.27577 0.28021 0.29111 0.29296 0.29471 0.30538 0.31647 0.31899 0.32965 0.33503 0.33934 0.34296 0.34459 0.35513 0.37479 0.37523 0.38520 0.38672 0.39308 0.40773 0.42097 0.43087 0.43552 0.45026 0.45289 0.46767 0.47412 0.47955 0.48917 0.49565 0.49830 0.51562 0.53665 0.55704 0.56424 0.58418 0.59146 0.60407 0.60916 0.62294 0.62861 0.63893 0.65295 0.66864 0.67713 0.68085 0.68805 0.71816 0.74284 0.75207 0.76092 0.76397 0.78655 0.80177 0.81980 0.83680 0.84191 0.85877 0.87687 0.87894 0.89651 0.90773 0.92155 0.93616 0.95449 0.95806 0.97549 1.00078 1.00552 1.03720 1.04365 1.05295 1.06658 1.08172 1.08873 1.09741 1.11910 1.13545 1.15127 1.20070 1.23333 1.24706 1.28947 1.29589 1.35970 1.38524 1.41311 1.49736 1.63252 1.65097 1.66805 5.85416 5.86436 5.88326 5.89152 5.89674 5.90267 8.76224 8.84479 22.23921 22.33938 22.38522 22.40132 22.48972 22.51732 22.54614 22.55657 22.62401 22.62626 22.65861 22.65934 22.74492 31.44106 31.48576 41.50210 41.50433 41.52070 217.65766 217.75646 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 30 31 32 Cl Cl O 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 H H -0.037804 -0.036009 -0.205936 -0.179276 -0.228086 -0.234264 -0.362843 -0.471623 0.274033 0.173874 0.246551 -0.454215 0.520847 -0.353019 -0.321741 -0.318521 -0.688553 -0.073849 -0.076027 -0.251431 0.294103 0.295074 0.254905 0.251602 0.218906 0.218682 0.306864 0.304279 0.210891 0.210232 0.225189 0.287164 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 20 Cl Cl O O O N N C C C C C C C C C C C C C -0.037804 -0.036009 -0.205936 -0.179276 -0.228086 -0.234264 -0.362843 0.117554 0.274033 0.173874 0.246551 0.052292 0.520847 0.084570 -0.014876 -0.014243 -0.042241 -0.073849 -0.076027 0.035733 0.00000 7.00128665e-01 3.23510645e-01 1.09939773e-01 2.57381540e+02 -2.08303355e+00 2.07873078e+02 -1.07170318e+01 -3.72590700e+00 9.76940104e+01 -7.9351 -5.3194 -3.8856 -0.0022 -0.0013 -0.0012 15.0216 37.5011 42.8390 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 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|A|A|A|A|A|A|A|A|A 14.9319 37.4918 42.8252 52.2125 65.0826 103.2766 108.5038 115.3425 128.9499 154.2526 162.6228 197.8957 213.9779 226.5367 251.0529 251.8338 259.8406 297.4775 302.6272 354.7022 383.1334 394.8615 412.5396 449.8341 492.2129 510.7325 538.9235 552.2880 587.9822 600.1538 661.2334 674.6030 698.5293 716.4165 737.3190 753.2812 759.1852 858.1694 863.5395 866.0082 872.5219 877.1110 904.0505 977.5990 987.0151 990.9392 1021.4617 1055.7601 1086.5651 1100.8411 1108.1063 1115.5929 1127.4056 1164.5338 1167.0979 1204.8570 1221.8280 1223.3746 1267.9930 1287.0225 1300.4850 1324.3719 1340.5674 1365.3237 1375.3525 1393.5449 1417.3374 1421.4694 1445.1732 1453.4416 1471.4341 1478.2393 1484.9769 1567.7540 1598.4087 1613.4671 1655.2077 1704.8248 2975.4729 2987.5378 3005.7117 3027.0495 3029.8273 3051.1018 3078.6896 3079.1168 3084.5576 3189.7845 3208.3511 3209.9025 7.3162 5.4662 5.6372 5.8125 1.9621 3.8606 4.0954 4.8153 10.8271 17.1208 6.7478 4.7106 5.2748 1.1006 3.0401 7.7925 9.4273 6.9551 6.6436 5.0936 12.9407 5.8141 8.6156 5.4529 7.0076 5.1311 3.6930 2.5421 4.4548 9.1326 2.6028 6.5370 4.9501 8.2866 1.2212 7.3641 9.9736 2.7579 1.8876 1.3800 1.3856 1.6512 2.1992 6.6807 2.0194 5.4864 3.0928 2.6808 3.2038 1.5837 1.8259 1.8951 2.5527 1.1769 3.9913 4.4624 2.9590 1.4398 1.2121 1.0819 1.6886 2.4462 3.4887 1.7905 10.3764 1.2149 1.1283 2.7935 2.8960 1.1661 1.0561 1.0420 1.0753 7.4804 7.1287 9.1096 11.5752 12.5589 1.0362 1.0621 1.0608 1.0969 1.0598 1.1004 1.1017 1.0991 1.1034 1.0941 1.0928 1.0939 0.0010 0.0045 0.0061 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