Gaussian 09 GINC-KIMIK2153 CBGUSER 000003034 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 374.5483999999998 0 1 AuxInfo=1/0/N:22,14,17,16,11,15,12,20,13,18,24,21,23,19,2,1,3,9,10,5,6,7,8,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.2,23.2,24.1/rA:37ClClClO1NNN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s1s12;s12;s5s6;s13;s14;s7;s4s6s18;s2s16s17;s8s9s18;s15;s8s10;s3s7s23;s11;s11;s5;s14;s6;s16;s17;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17734.inp" -scrdir="/scratch/" chk=000003034.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003034 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 35 35 35 16 14 14 14 14 14 14 12 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 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 3 0 2 2 2 2 2 2 0 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 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 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 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 22 22 23 13 20 24 19 11 15 27 15 19 29 18 24 21 23 21 34 35 23 36 37 12 25 26 13 14 16 17 28 22 20 30 20 31 19 21 32 33 24 1.726 1.721 1.717 1.2278 1.4426 1.3878 1.0152 1.3936 1.3904 1.018 1.3349 1.3478 1.3477 1.3478 1.413 1.0128 1.0124 1.4126 1.0123 1.0125 1.5035 1.0948 1.0954 1.3904 1.3906 1.3949 1.3947 1.0867 1.3493 1.3949 1.088 1.3949 1.0871 1.4857 1.3612 1.0824 1.0873 1.3776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 11 11 15 15 15 19 18 21 21 21 34 23 23 36 5 5 5 12 12 25 11 11 13 1 1 12 12 12 17 5 5 6 13 13 20 14 14 20 7 7 19 4 4 6 2 2 16 8 8 9 15 15 32 8 8 10 3 3 7 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 27 27 19 29 29 24 23 34 35 35 36 37 37 12 25 26 25 26 26 13 14 14 12 16 16 17 28 28 6 22 22 20 30 30 20 31 31 19 21 21 6 18 18 16 17 17 9 18 18 32 33 33 10 24 24 7 23 23 128.0302 116.8354 115.1263 125.8492 116.7066 117.4397 114.8616 116.0704 116.6602 118.6751 117.5736 117.2855 118.4063 118.432 110.5234 113.6218 109.0741 108.5462 111.6169 103.2904 121.3347 118.023 120.6423 121.5943 118.731 119.6748 119.6781 121.0847 119.237 122.3256 122.2328 115.4415 120.002 120.1012 119.8968 120.0051 119.1961 120.7988 113.9788 124.2633 121.7579 126.2495 118.4605 115.2819 120.0335 119.9687 119.9978 118.7325 120.8723 120.3953 123.8498 121.1974 114.9527 118.4031 121.9616 119.6353 114.1525 123.8766 121.9709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 27 27 27 11 11 27 27 19 19 29 29 15 15 29 29 24 24 18 18 23 23 21 21 34 34 35 35 36 36 37 37 5 5 25 25 26 26 11 11 14 14 11 11 13 13 1 1 12 12 12 12 28 28 5 5 6 6 13 13 30 30 14 14 31 31 7 7 21 21 7 7 19 19 8 8 10 10 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 11 11 11 11 11 11 15 15 15 15 15 15 15 15 19 19 19 19 18 18 24 24 21 21 23 23 21 21 21 21 23 23 23 23 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 12 25 26 12 25 26 6 22 6 22 5 22 5 22 4 18 4 18 19 21 3 23 9 18 10 24 8 18 8 18 8 24 8 24 13 14 13 14 13 14 1 16 1 16 17 28 17 28 20 30 20 30 20 31 20 31 32 33 32 33 2 17 2 17 2 16 2 16 4 6 4 6 8 9 8 9 3 7 3 7 120.0026 -2.3009 -116.9278 -61.0844 176.6121 61.9852 -179.8744 -0.0082 1.1969 -178.9369 -1.4679 178.6575 179.325 -0.5496 0.0088 -178.9366 179.2108 0.2653 179.9885 0.0131 -179.9917 -0.0063 -179.9679 -0.0102 179.9653 0.0167 0.2688 -179.6891 -149.6088 30.4333 -0.4945 179.4553 -153.1216 26.8282 90.0121 -90.002 -144.7564 35.2295 -31.5672 148.4186 0.0128 -179.9957 -179.9727 0.0188 179.9971 0.1364 -0.0169 -179.8776 179.9797 -0.0138 -0.0121 179.9944 0.0082 -179.9584 179.8716 -0.095 -0.0558 -179.954 179.819 -0.0793 -179.9958 0.0036 -0.0022 179.9971 179.9977 -0.0017 -0.0363 179.9644 -149.0053 30.0274 30.9708 -149.9965 -0.0049 179.952 -179.9785 -0.0215 179.9752 -0.0087 0.0273 -179.9566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 222 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 37 37 37 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= 16653 NPrTT= 83161 LenC2= 12732 LenP2D= 38674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.47D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00426 0.00666 0.01027 0.01225 0.01388 0.01522 0.01528 0.01592 0.01731 0.01800 0.01933 0.02043 0.02147 0.02152 0.02156 0.02158 0.02165 0.02179 0.02194 0.02232 0.02273 0.02316 0.02392 0.02426 0.02481 0.02566 0.02744 0.02923 0.03487 0.04672 0.05590 0.06252 0.06575 0.10388 0.13533 0.14279 0.15567 0.15857 0.15992 0.15996 0.16000 0.16007 0.16015 0.16021 0.16075 0.16084 0.20228 0.21823 0.22308 0.22953 0.23202 0.24240 0.24367 0.24610 0.24933 0.24974 0.24998 0.25021 0.25033 0.25088 0.25104 0.25501 0.26431 0.28551 0.29653 0.32479 0.32683 0.33350 0.34099 0.34366 0.34485 0.35038 0.35132 0.35156 0.35255 0.35805 0.38688 0.39431 0.41602 0.42435 0.43317 0.43473 0.43602 0.44733 0.45069 0.45253 0.45549 0.45575 0.45743 0.46238 0.46617 0.46799 0.47137 0.47847 0.47932 0.50028 0.51003 0.53496 0.55066 0.55607 0.58234 0.60249 0.67102 0.88315 RFO step: Lambda=-3.13742219D-07. 1 2 3 0.00207646 0.00000199 0.00000000 0.00000466 0.00000460 0.00000460 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 R34 R35 R36 R37 R38 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 A58 A59 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 3.45695 3.44239 3.48017 2.44915 2.75722 2.62418 1.94620 2.69769 2.60300 1.94132 2.58914 2.48899 2.59767 2.56966 2.57663 1.92394 1.94838 2.58867 1.92361 1.92347 2.89635 2.09277 2.08889 2.67360 2.67921 2.66080 2.66921 2.07146 2.60141 2.66119 2.06439 2.65852 2.06574 2.79684 2.73410 2.05675 2.06353 2.72872 2.14868 2.09870 2.03512 2.25370 2.03746 1.99202 2.09484 2.07712 2.07728 2.04095 2.16495 2.06967 2.10245 2.11106 2.00874 1.91144 1.87020 1.89758 1.89904 1.87215 2.13723 2.11185 2.03402 2.08845 2.04320 2.15144 2.13436 2.07281 2.07600 2.00330 2.21615 2.06356 2.05321 2.11331 2.11665 2.06561 2.11179 2.10579 2.06518 2.07679 2.14122 2.16738 2.11888 1.99692 2.07080 2.08473 2.12764 2.05828 2.10444 2.12046 2.12934 2.10470 2.04882 2.06994 2.08184 2.13140 2.07879 2.07307 2.13133 1.43096 -0.71271 -2.73797 -1.66936 2.47016 0.44489 3.10401 -0.01692 -0.07745 3.08480 0.01583 3.13869 -3.13080 -0.00794 0.00940 -3.13617 -3.12726 0.01036 3.13883 -0.00190 3.14118 -0.00137 3.13966 -0.00201 3.14011 -0.00121 -0.00272 3.13895 -3.14060 0.00108 0.00044 -3.14144 3.14147 -0.00041 1.18897 -1.96708 -2.94315 0.18398 -0.90951 2.21763 0.01458 3.14122 -3.11316 0.01348 -3.14023 -0.00444 -0.01228 3.12352 3.12183 -0.01265 -0.00517 -3.13966 0.00299 -3.13667 -3.13279 0.01073 -0.07544 3.09456 3.08745 -0.02574 -3.14022 -0.00503 -0.00575 3.12944 3.14121 0.00606 -0.00231 -3.13745 3.14078 0.00304 -0.00171 -3.13945 0.00368 -3.13800 -3.13701 0.00450 -3.13950 0.00305 0.00239 -3.13825 0.00005 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00004 0.00004 0.00000 -0.00003 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00010 0.00004 -0.00001 0.00005 0.00003 -0.00001 -0.00014 0.00014 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00007 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00006 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -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 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 -0.00001 -0.00008 0.00017 -0.00001 0.00005 -0.00006 0.00005 -0.00004 -0.00008 -0.00007 -0.00003 -0.00002 0.00000 -0.00003 0.00020 -0.00001 -0.00002 0.00001 -0.00004 -0.00011 -0.00004 0.00004 -0.00004 -0.00004 0.00003 -0.00013 0.00001 0.00002 -0.00004 -0.00008 -0.00002 -0.00009 -0.00013 -0.00003 0.00000 -0.00010 -0.00003 -0.00011 0.00005 -0.00005 0.00003 0.00002 0.00008 0.00000 0.00013 -0.00031 0.00018 0.00011 -0.00016 0.00004 -0.00037 0.00007 -0.00001 0.00021 0.00017 -0.00005 -0.00027 0.00032 -0.00006 -0.00031 0.00006 0.00025 -0.00013 0.00025 -0.00012 0.00021 -0.00012 -0.00009 -0.00027 0.00016 0.00012 0.00011 -0.00004 -0.00007 0.00000 -0.00003 0.00003 0.00001 -0.00008 0.00007 0.00005 -0.00015 0.00010 0.00019 0.00000 -0.00019 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00085 0.00079 0.00082 0.00043 0.00038 0.00040 0.00028 -0.00005 0.00067 0.00034 -0.00094 -0.00065 -0.00112 -0.00082 -0.00003 0.00059 0.00014 0.00077 -0.00010 0.00044 0.00031 0.00031 0.00035 0.00021 0.00021 0.00052 0.00004 0.00018 -0.00016 -0.00002 0.00043 0.00011 -0.00032 -0.00063 0.00062 0.00121 0.00061 0.00119 0.00076 0.00134 -0.00028 0.00007 -0.00084 -0.00049 -0.00025 -0.00041 0.00030 0.00014 0.00066 0.00050 0.00032 0.00016 0.00004 0.00000 0.00020 0.00015 0.00081 0.00001 0.00047 -0.00033 0.00009 0.00005 0.00026 0.00022 -0.00027 -0.00023 -0.00022 -0.00018 0.00040 -0.00021 -0.00017 -0.00077 -0.00072 -0.00086 -0.00015 -0.00029 -0.00082 -0.00082 -0.00051 -0.00050 0.00019 0.00004 -0.00006 0.00000 0.00003 -0.00006 -0.00008 -0.00006 0.00003 0.00001 0.00005 0.00009 -0.00003 0.00003 0.00005 0.00000 -0.00005 -0.00001 0.00000 -0.00001 -0.00009 0.00006 -0.00003 -0.00002 -0.00003 -0.00004 0.00011 0.00002 0.00008 0.00008 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00004 0.00013 -0.00010 0.00008 0.00007 -0.00001 -0.00006 -0.00005 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00020 0.00016 -0.00029 0.00036 -0.00018 0.00017 -0.00038 0.00038 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00008 0.00003 0.00005 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 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0.00139 0.00118 0.00184 0.00017 0.00050 -0.00046 -0.00014 -0.00070 -0.00067 -0.00009 -0.00005 0.00056 0.00041 0.00025 0.00010 0.00019 0.00027 0.00016 0.00024 0.00020 -0.00050 -0.00027 -0.00098 -0.00013 -0.00013 0.00002 0.00002 -0.00008 -0.00007 -0.00016 -0.00015 0.00005 -0.00005 0.00005 -0.00005 -0.00061 -0.00071 -0.00061 -0.00071 -0.00056 -0.00073 -0.00052 -0.00068 3.45724 3.44245 3.48010 2.44906 2.75742 2.62411 1.94616 2.69757 2.60308 1.94129 2.58910 2.48901 2.59761 2.56967 2.57668 1.92390 1.94853 2.58865 1.92358 1.92348 2.89622 2.09272 2.08882 2.67362 2.67914 2.66072 2.66935 2.07135 2.60149 2.66129 2.06435 2.65841 2.06575 2.79677 2.73399 2.05674 2.06352 2.72866 2.14881 2.09853 2.03527 2.25372 2.03747 1.99198 2.09487 2.07712 2.07738 2.04065 2.16514 2.06976 2.10231 2.11112 2.00817 1.91168 1.86990 1.89814 1.89903 1.87227 2.13658 2.11256 2.03397 2.08810 2.04331 2.15169 2.13424 2.07308 2.07585 2.00344 2.21605 2.06353 2.05297 2.11344 2.11675 2.06571 2.11175 2.10572 2.06529 2.07679 2.14110 2.16748 2.11872 1.99698 2.07084 2.08463 2.12770 2.05851 2.10445 2.12023 2.12931 2.10478 2.04878 2.06995 2.08186 2.13137 2.07877 2.07313 2.13128 1.43220 -0.71197 -2.73734 -1.67166 2.46735 0.44198 3.10318 -0.01821 -0.07487 3.08693 0.01305 3.13632 -3.13347 -0.01021 0.00936 -3.13611 -3.12741 0.01031 3.13909 -0.00163 3.14140 -0.00099 3.14002 -0.00175 3.14043 -0.00084 -0.00280 3.13897 -3.14042 0.00135 0.00072 -3.14120 3.14115 -0.00078 1.18937 -1.96602 -2.94242 0.18537 -0.90833 2.21946 0.01474 -3.14147 -3.11363 0.01334 -3.14093 -0.00510 -0.01236 3.12346 3.12239 -0.01224 -0.00493 -3.13956 0.00318 -3.13640 -3.13264 0.01096 -0.07524 3.09406 3.08718 -0.02672 -3.14035 -0.00516 -0.00574 3.12946 3.14113 0.00599 -0.00246 -3.13761 3.14083 0.00299 -0.00166 -3.13950 0.00307 -3.13871 -3.13762 0.00379 -3.14006 0.00233 0.00187 -3.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000027 0.006961 0.002077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.643627e-07 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 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 22 22 23 13 20 24 19 11 15 27 15 19 29 18 24 21 23 21 34 35 23 36 37 12 25 26 13 14 16 17 28 22 20 30 20 31 19 21 32 33 24 1.8293 1.8216 1.8416 1.296 1.4591 1.3887 1.0299 1.4276 1.3774 1.0273 1.3701 1.3171 1.3746 1.3598 1.3635 1.0181 1.031 1.3699 1.0179 1.0179 1.5327 1.1074 1.1054 1.4148 1.4178 1.408 1.4125 1.0962 1.3766 1.4082 1.0924 1.4068 1.0931 1.48 1.4468 1.0884 1.092 1.444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 11 11 15 15 15 19 18 21 21 21 34 23 23 36 5 5 5 12 12 25 11 11 13 1 1 12 12 12 17 5 5 6 13 13 20 14 14 20 7 7 19 4 4 6 2 2 16 8 8 9 15 15 32 8 8 10 3 3 7 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 27 27 19 29 29 24 23 34 35 35 36 37 37 12 25 26 25 26 26 13 14 14 12 16 16 17 28 28 6 22 22 20 30 30 20 31 31 19 21 21 6 18 18 16 17 17 9 18 18 32 33 33 10 24 24 7 23 23 123.11 120.2469 116.6036 129.1277 116.7376 114.1342 120.0257 119.0103 119.0192 116.938 124.0424 118.5835 120.4616 120.9549 115.0925 109.5177 107.1546 108.7233 108.8069 107.2662 122.4541 121.0001 116.541 119.6593 117.0667 123.2687 122.2899 118.7631 118.9462 114.7808 126.9758 118.2333 117.64 121.0836 121.2751 118.3505 120.9966 120.6528 118.3259 118.9911 122.683 124.1817 121.4029 114.415 118.6481 119.446 121.9049 117.9309 120.5755 121.4936 122.0021 120.5904 117.3885 118.5988 119.2808 122.1203 119.1058 118.778 122.1162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 27 27 27 11 11 27 27 19 19 29 29 15 15 29 29 24 24 18 18 23 23 21 21 34 34 35 35 36 36 37 37 5 5 25 25 26 26 11 11 14 14 11 11 13 13 1 1 12 12 12 12 28 28 5 5 6 6 13 13 30 30 14 14 31 31 7 7 21 21 7 7 19 19 8 8 10 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 11 11 11 11 11 11 15 15 15 15 15 15 15 15 19 19 19 19 18 18 24 24 21 21 23 23 21 21 21 21 23 23 23 23 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 12 25 26 12 25 26 6 22 6 22 5 22 5 22 4 18 4 18 19 21 3 23 9 18 10 24 8 18 8 18 8 24 8 24 13 14 13 14 13 14 1 16 1 16 17 28 17 28 20 30 20 30 20 31 20 31 32 33 32 33 2 17 2 17 2 16 2 16 4 6 4 6 8 9 8 9 3 7 3 81.988 -40.8351 -156.8743 -95.6473 141.5296 25.4904 177.8469 -0.9693 -4.4377 176.7461 0.9072 179.8338 -179.3816 -0.4551 0.5384 -179.6893 -179.1789 0.5934 179.8417 -0.1088 179.9762 -0.0787 179.8891 -0.1154 179.9148 -0.0693 -0.156 179.8485 -179.9429 0.0616 0.0252 -179.9912 179.9928 -0.0236 68.1231 -112.7054 -168.6304 10.5412 -52.111 127.0606 0.8351 -180.0213 -178.3711 0.7724 -179.922 -0.2542 -0.7033 178.9644 178.8677 -0.7249 -0.2965 -179.8892 0.1714 -179.7182 -179.4958 0.6146 -4.3224 177.3052 176.8976 -1.4748 -179.9215 -0.288 -0.3297 179.3038 179.9779 0.3472 -0.1321 -179.7627 179.9536 0.1743 -0.0979 -179.8772 0.2107 -179.794 -179.7375 0.2579 -179.8798 0.1749 0.1367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 374.5483999999998 AuxInfo=1/0/N:22,14,17,16,11,15,12,20,13,18,24,21,23,19,2,1,3,9,10,5,6,7,8,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.2,23.2,24.1/rA:37ClClClO1NNN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s1s12;s12;s5s6;s13;s14;s7;s4s6s18;s2s16s17;s8s9s18;s15;s8s10;s3s7s23;s11;s11;s5;s14;s6;s16;s17;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382428 0.000000 10.415251 13.201484 0.000000 4.702873 7.910679 5.986735 0.000000 3.611288 6.649231 7.361997 2.807123 0.000000 5.788612 8.436664 4.999022 2.336511 2.436420 0.000000 7.922856 10.741380 2.580389 3.426194 5.003687 2.699586 0.000000 8.797239 11.186804 3.986302 4.177164 6.651164 4.745073 2.804728 0.000000 6.797435 9.066014 5.797057 2.650861 5.286806 4.144429 3.658864 2.375684 0.000000 10.930673 13.381142 3.039578 6.239293 8.449748 6.229019 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0.27135 0.35246 1.15909 0.83113 0.82603 0.73377 0.99946 1.03349 1.11178 0.17519 0.19213 0.36689 1.15974 0.83024 0.88785 0.74545 0.96149 1.14164 0.83569 -0.11262 0.21821 0.25736 1.15962 0.83044 0.87955 0.72175 0.94945 1.11542 0.90598 -0.10126 0.25884 0.29142 1.15913 0.83124 0.82573 0.76461 0.98632 0.95643 1.18784 0.16587 0.19180 0.52323 1.15911 0.83128 0.82186 0.76302 0.94002 1.00629 1.18913 0.18126 0.20152 0.53392 1.17418 0.81419 0.72486 0.72045 0.79384 0.92506 0.97197 0.04849 0.15310 0.25151 1.17431 0.81389 0.75770 0.30243 0.84363 0.86603 0.91174 0.03454 -0.11854 -0.23466 1.17432 0.81384 0.74342 0.68875 0.88622 0.92568 0.80097 0.19237 0.16156 -0.00913 1.17435 0.81401 0.75558 0.53200 0.83444 0.88535 0.91440 0.16758 0.21272 0.08147 1.17435 0.81438 0.77728 0.10051 0.80562 0.91955 0.85244 -0.10286 -0.00661 0.10424 1.17432 0.81400 0.75016 0.49308 0.84531 0.89228 0.90480 0.12954 0.17812 0.00610 1.17434 0.81406 0.75289 0.50076 0.84136 0.85962 0.93562 0.13330 0.03247 0.17497 1.17412 0.81392 0.76103 0.34674 0.91014 0.90246 0.86629 -0.05441 0.12448 0.23899 1.17442 0.81394 0.78951 0.22148 0.91125 0.83342 0.79235 0.10778 0.09729 0.12834 1.17435 0.81400 0.75261 0.61218 0.82325 0.85550 0.92673 0.11383 0.06627 0.02565 1.17432 0.81405 0.77542 0.25011 0.87299 0.91536 0.80132 0.01145 0.11673 0.16215 1.17416 0.81446 0.72679 0.57238 0.92182 0.89353 0.89090 0.29668 0.18385 0.32904 1.17435 0.81421 0.77732 0.19804 0.85786 0.91279 0.80800 -0.08108 0.10239 0.16149 1.17415 0.81417 0.75126 0.56414 0.87182 0.86885 0.90991 0.13031 0.11477 0.24725 0.51682 0.25558 0.51591 0.23000 0.48424 0.15372 0.51708 0.22489 0.48476 0.16320 0.51183 0.21452 0.51564 0.22718 0.51669 0.27038 0.51554 0.26869 0.49602 0.19093 0.49052 0.17719 0.49260 0.18331 0.49276 0.18948 -2.4257 1.2516 -1.8603 3.3032 -137.5210 -155.0198 -162.9972 -15.0206 0.1707 0.9665 14.3250 -3.1738 -11.1512 -15.0206 0.1707 0.9665 -399.3539 32.1352 -15.0920 -33.6782 33.0021 13.9092 -12.4176 -11.9425 -8.6236 15.2902 -15673.8387 -2195.6507 -1250.2399 -1049.7488 -63.6162 -612.6923 36.3485 -106.3826 9.6842 -3204.2891 -3156.4896 -610.8982 68.8341 35.5274 -171.0455 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 0 0 0 0 0 374.5483999999998 AuxInfo=1/0/N:22,14,17,16,11,15,12,20,13,18,24,21,23,19,2,1,3,9,10,5,6,7,8,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.2,23.2,24.1/rA:37ClClClO1NNN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s1s12;s12;s5s6;s13;s14;s7;s4s6s18;s2s16s17;s8s9s18;s15;s8s10;s3s7s23;s11;s11;s5;s14;s6;s16;s17;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539933 0.000000 9.927707 12.569586 0.000000 4.183138 8.806622 6.370847 0.000000 3.340547 6.942179 7.500103 2.717592 0.000000 5.141147 8.404506 5.128243 2.362836 2.372364 0.000000 7.323065 10.625272 2.736085 3.635510 5.007092 2.699915 0.000000 8.205994 12.302355 4.100629 4.310723 6.691056 4.851811 2.810161 0.000000 6.348971 11.064464 5.937867 2.698287 5.403628 4.322977 3.680353 2.346182 0.000000 10.277320 13.848839 3.092434 6.406729 8.465114 6.298199 3.664780 2.347102 4.693189 0.000000 3.156530 6.192470 8.847477 4.038320 1.459060 3.753680 6.432012 8.136479 6.733973 9.921300 0.000000 2.812408 4.659816 9.530256 4.926932 2.524815 4.573932 7.203306 8.947033 7.562787 10.691678 1.532682 0.000000 1.829338 4.088105 10.018385 5.037168 3.235370 5.160231 7.607330 9.034566 7.482996 10.890988 2.584201 1.414811 0.000000 4.109773 4.104225 10.002858 6.116395 3.573019 5.318101 7.916048 9.929670 8.748424 11.495773 2.568574 1.417779 2.409232 0.000000 4.503495 7.380842 6.370927 3.006667 1.388656 1.427557 4.100843 6.240513 5.439241 7.722862 2.504150 3.324548 4.158227 3.978213 0.000000 2.770043 2.785900 10.873372 6.238469 4.546992 6.262386 8.592033 10.026610 8.546220 11.807669 3.893836 2.483919 1.408035 2.822247 5.293700 0.000000 4.634142 2.795928 10.860342 7.156818 4.797265 6.396203 8.873564 10.858473 9.697476 12.381307 3.880842 2.478868 2.805480 1.412483 5.149953 2.460981 0.000000 6.343098 10.215092 4.026810 2.422622 4.347606 2.402740 1.370113 2.450764 2.452253 4.140405 5.806036 6.633059 6.895170 7.549593 3.792083 7.952632 8.539270 0.000000 5.029888 9.019492 5.170706 1.296032 2.885319 1.377447 2.447858 3.817787 2.959489 5.620187 4.341041 5.208740 5.520681 6.190706 2.533190 6.659798 7.237230 1.480025 0.000000 4.080106 1.821634 11.250929 7.182732 5.165645 6.785448 9.159714 10.879319 9.581839 12.505298 4.370839 2.838197 2.409450 2.421055 5.686197 1.408239 1.406830 8.695885 7.416974 0.000000 6.880505 11.143784 4.574429 2.938717 5.391010 3.758122 2.427357 1.374626 1.363493 3.602431 6.821396 7.650749 7.733936 8.690859 5.076488 8.777142 9.649772 1.446824 2.568342 9.664272 0.000000 5.423261 7.248122 6.566700 4.364054 2.474475 2.406716 4.736864 7.203238 6.684478 8.396902 3.016211 3.566246 4.638715 3.708305 1.376607 5.588926 4.826452 4.776080 3.727661 5.637967 6.161532 0.000000 8.952656 12.613200 2.834979 5.058412 7.101039 4.968918 2.417043 1.359804 3.588058 1.369864 8.558329 9.342163 9.555101 10.175676 6.396388 10.508034 11.088870 2.770623 4.250514 11.220185 2.356201 7.141871 0.000000 8.517268 11.778523 1.841628 4.745450 6.318679 4.016031 1.317116 2.419675 4.096778 2.462735 7.747740 8.503635 8.863139 9.197698 5.409535 9.804134 10.115516 2.327661 3.664670 10.374340 2.733290 5.968824 1.443979 0.000000 4.240515 6.626390 8.966044 4.740642 2.105940 4.052703 6.719181 8.639611 7.410019 10.285975 1.107446 2.159919 3.462540 2.631852 2.702038 4.638428 4.040767 6.256541 4.850643 4.835836 7.373367 2.786058 8.944095 8.025125 0.000000 2.925528 6.633554 9.526532 4.151198 2.074168 4.415556 6.995202 8.402161 6.762571 10.334543 1.105395 2.159485 2.828266 3.311343 3.346401 4.178508 4.524619 6.203770 4.731685 4.843577 7.049260 4.031027 8.966940 8.291918 1.781860 0.000000 3.011994 7.384863 7.469457 1.882619 1.029883 2.478248 4.822424 6.102536 4.571131 8.052514 2.168727 3.141122 3.473807 4.368820 2.066377 4.803989 5.499263 3.918614 2.450754 5.650076 4.751533 3.354171 6.683404 6.090377 2.974481 2.349156 0.000000 4.980264 4.962689 9.877029 6.422916 3.750328 5.335213 7.926594 10.118837 9.076687 11.572599 2.757307 2.169639 3.405972 1.096167 3.934630 3.918356 2.166893 7.684726 6.358428 3.412595 8.913647 3.367934 10.268071 9.200990 2.363193 3.572679 4.681716 0.000000 6.082770 8.914864 4.270382 3.227583 3.294603 1.027303 2.178964 4.754625 4.732656 5.839965 4.586692 5.323600 5.967844 5.882150 2.100684 6.975783 6.901598 2.443936 2.027282 7.370347 3.890476 2.558091 4.588298 3.425822 4.739714 5.334219 3.500279 5.795242 0.000000 2.888939 2.925300 11.384629 6.614547 5.290600 6.908920 9.080036 10.274555 8.714095 12.105886 4.766602 3.469935 2.182716 3.914638 6.084471 1.092428 3.452609 8.363350 7.138402 2.184914 9.049550 6.503523 10.834480 10.241946 5.603982 4.918876 5.372978 5.010729 7.642233 0.000000 5.727159 2.931714 11.362976 8.098094 5.673278 7.125459 9.548722 11.676899 10.637637 13.081629 4.754542 3.468276 3.898620 2.186413 5.865953 3.449286 1.093144 9.333112 8.074936 2.177671 10.506903 5.317902 11.815777 10.765555 4.722436 5.441345 6.450275 2.506088 7.524276 4.353916 0.000000 5.422132 6.647954 7.609191 5.130934 2.795908 3.415000 5.823102 8.252268 7.597317 9.484168 2.774244 3.100249 4.341682 2.915255 2.160476 5.198352 4.053782 5.811508 4.669683 5.048243 7.167932 1.088384 8.225046 7.055910 2.309593 3.830338 3.800553 2.378783 3.644641 6.203368 4.447565 0.000000 6.393502 7.944365 5.842480 4.889602 3.443401 2.627066 4.403222 7.077098 6.921582 7.980621 4.105297 4.601717 5.621472 4.612510 2.148816 6.479677 5.606672 4.755403 4.002316 6.444490 6.196261 1.091971 6.811540 5.518511 3.825785 5.104478 4.215107 4.199234 2.327470 7.369622 5.972329 1.862911 0.000000 7.046874 11.863489 6.486882 3.645956 6.363273 5.339072 4.485215 2.522187 1.018103 4.758387 7.655604 8.467277 8.303488 9.686555 6.451779 9.332254 10.608191 3.367517 3.977505 10.423473 2.059724 7.702459 3.876638 4.677302 8.357081 7.611502 5.489473 10.047690 5.718390 9.419528 11.567657 8.610949 7.930964 0.000000 5.391684 10.279820 6.476951 1.888837 4.593913 3.910007 3.963402 3.267341 1.031040 5.598102 5.854158 6.687622 6.583011 7.928034 4.832530 7.687899 8.891359 2.605463 2.546007 8.759640 2.048389 6.151456 4.400257 4.654352 6.584115 5.810818 3.690065 8.293124 4.520040 7.867322 9.862249 6.983189 6.535526 1.809651 0.000000 10.667683 14.453229 4.107556 6.815284 9.065250 7.007885 4.474144 2.525668 4.761226 1.017929 10.522630 11.304059 11.421290 12.183934 8.434482 12.340853 13.066586 4.719878 6.183853 13.117837 3.894723 9.202684 2.060825 3.371895 10.945263 10.857503 8.560595 12.311108 6.648611 12.573647 13.811305 10.285747 8.854562 4.606552 5.744991 0.000000 10.931403 14.217493 2.628945 7.097629 8.952910 6.684418 3.985755 3.274961 5.608071 1.017858 10.395073 11.141052 11.411946 11.846144 8.084696 12.297964 12.712338 4.731560 6.187172 12.903998 4.430567 8.611299 2.079975 2.676049 10.686570 10.885536 8.637870 11.861763 6.089274 12.641070 13.347282 9.694854 8.075434 5.742624 6.465975 1.771464 0.000000 0.3688755 0.0657115 0.0616884 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= 260 260 260 260 260 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 16653 NPrTT= 83161 LenC2= 12608 LenP2D= 38237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.64D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 260 260 261 261 261 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2323.22501323485 -2322.56523273096 0.659780503897 -2323.26202422634 -0.696791495387 -2323.58874922450 -0.326724998155 -2323.63497653967 -0.046227315174 -2323.70096220656 -0.065985666891 -2323.70827643368 -0.007314227119 -2323.71007001632 -0.001793582633 -2323.71037414793 -0.000304131618 -2323.71040232492 -0.000028176992 -2323.71040450263 -0.000002177705 -2323.71058325892 -0.000178756294 -2323.71058321340 0.000000045520 -2323.71058327676 -0.000000063357 -2323.71058376077 -0.000000484008 -2323.71058380421 -0.000000043439 -2323.71058380671 -0.000000002504 -2323.71058380687 -0.000000000156 -2323.71058380689 -0.000000000019 -2323.71058380689 -0.000000000002 -2323.71058381 20 2.317233079828e+03 -1.011507138402e+04 3.156637380153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902827194. IVT= 276144 IEndB= 276144 NGot= 2818572288 MDV= 1928066035 LenX= 1928066035 LenY= 1927981494 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.54328530e-01 4.92430193e-01 -7.31899804e-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 30 31 32 33 34 35 36 37 17 17 17 8 7 7 7 7 7 7 6 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 1 -0.011286555 0.006235675 0.041435007 0.029332132 0.028885835 -0.017693718 -0.037032812 -0.033896910 -0.006183741 0.058616248 0.033606927 0.036072231 -0.027198641 0.015255332 0.001195094 -0.006628756 0.031006149 0.012936805 -0.025838438 -0.001376450 -0.010455996 -0.007739705 0.012706824 -0.000836836 -0.027415423 -0.010077787 -0.012950761 0.023109194 -0.000853123 0.005817267 0.001911841 -0.012367151 0.004250960 -0.014197461 -0.021249467 0.011523940 0.015205899 0.003174857 -0.032034164 0.007646031 0.004868315 -0.009450208 0.025524848 -0.015026280 0.000802133 0.007147502 0.013653268 0.007612244 0.001805183 -0.004412000 -0.016977664 0.047412706 -0.055854077 0.001812750 -0.037251132 -0.034091900 -0.029528790 -0.021210589 -0.020635633 0.013013068 0.019207530 0.075785898 0.002626866 0.002165135 -0.031413447 -0.018196703 -0.057413576 0.033343108 -0.004612354 0.043920524 -0.024868590 0.008007506 -0.006010461 -0.002962527 -0.006142225 0.002554519 0.002494205 0.008841114 -0.002249615 0.008564037 0.005716703 -0.003334202 -0.004354515 -0.000759003 -0.004262711 -0.002055636 0.001709923 0.001804008 0.003371521 0.002467886 0.003061334 0.001269801 -0.004841087 0.004559908 -0.001517814 0.001063339 -0.003464856 -0.001338644 -0.001463527 -0.004768024 0.005514243 -0.001756484 0.007038542 -0.002429700 0.009968500 -0.000212545 0.006313239 0.000289198 -0.004507581 -0.005267585 -0.003279272 0.075785898 0.020357945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2323.78082235895 -2323.78089207918 -0.000069720238 -2323.78094002245 -0.000047943264 -2323.78093749541 0.000002527040 -2323.78094097987 -0.000003484462 -2323.78094087800 0.000000101872 -2323.78094111335 -0.000000235350 -2323.78094112531 -0.000000011960 -2323.78094112590 -0.000000000594 -2323.78094112602 -0.000000000122 -2323.78094112596 0.000000000065 -2323.78094113 11 2.315517786947e+03 -1.006044330547e+04 3.130522267207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902827194. IVT= 276144 IEndB= 276144 NGot= 2818572288 MDV= 1928066035 LenX= 1928066035 LenY= 1927981494 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718102 -100.711061 -100.709683 -18.753599 -14.043587 -14.043227 -14.042522 -14.021989 -14.019944 -14.002637 -10.020073 -10.019533 -10.008434 -10.002703 -9.979449 -9.979439 -9.979414 -9.961609 -9.946222 -9.937449 -9.934989 -9.930561 -9.929725 -9.868829 -9.196919 -9.190045 -9.188678 -7.022439 -7.015726 -7.014526 -7.009014 -7.008909 -7.002145 -7.001755 -7.000673 -7.000314 -0.964431 -0.941830 -0.889095 -0.881512 -0.873420 -0.838096 -0.824614 -0.816902 -0.794584 -0.783310 -0.758767 -0.714952 -0.699246 -0.686666 -0.671840 -0.636022 -0.624931 -0.608066 -0.573869 -0.567595 -0.546699 -0.544881 -0.522200 -0.519885 -0.497657 -0.482529 -0.476380 -0.469954 -0.457805 -0.448680 -0.442839 -0.428313 -0.424159 -0.419267 -0.406081 -0.400999 -0.398966 -0.389554 -0.385936 -0.371548 -0.363655 -0.356823 -0.349846 -0.347991 -0.344291 -0.334941 -0.330743 -0.314381 -0.303258 -0.295674 -0.287501 -0.283808 -0.279393 -0.273744 -0.270463 -0.243032 -0.238982 -0.235423 -0.231049 -0.226610 -0.224010 -0.201101 -0.160421 -0.099347 -0.060187 -0.059573 -0.057555 -0.039922 -0.033538 -0.012064 0.000522 0.034317 0.050907 0.067706 0.077607 0.077795 0.090139 0.092784 0.095978 0.099209 0.109405 0.126789 0.132339 0.137367 0.139393 0.146495 0.152894 0.155850 0.165045 0.178261 0.180846 0.184290 0.192175 0.202888 0.215564 0.218231 0.220907 0.236161 0.238957 0.244532 0.254339 0.260778 0.264838 0.271213 0.276933 0.282318 0.300207 0.301447 0.311947 0.315697 0.316500 0.323260 0.327842 0.329156 0.336709 0.342416 0.346423 0.347858 0.350048 0.357129 0.359916 0.368405 0.370242 0.375703 0.379893 0.384028 0.395729 0.398598 0.401255 0.408637 0.413667 0.418439 0.427190 0.429448 0.435780 0.441557 0.450513 0.455296 0.472160 0.475606 0.481244 0.489111 0.497427 0.505151 0.510754 0.525796 0.534102 0.536228 0.542159 0.549821 0.559873 0.569815 0.593170 0.600142 0.601881 0.605142 0.635781 0.646585 0.648643 0.657812 0.670213 0.680352 0.686187 0.691817 0.701669 0.715767 0.722701 0.729384 0.734624 0.739740 0.747820 0.764637 0.770316 0.781375 0.787849 0.803890 0.812193 0.816527 0.839922 0.859243 0.887179 0.888139 0.902750 0.921568 0.927344 0.939480 0.955416 0.977260 0.978862 0.995701 1.001599 1.006436 1.013575 1.028025 1.040186 1.072509 1.094319 1.108853 1.122783 1.137850 1.147058 1.154446 1.176195 1.187122 1.221994 1.247820 1.252906 1.268142 1.286597 1.297071 1.331239 1.395175 1.414527 1.444683 1.463217 1.530248 1.567799 1.684555 5.864781 5.867009 5.882795 5.897478 5.898296 5.901132 5.902610 5.908387 5.938918 8.772911 8.841428 8.865783 22.255436 22.291358 22.367549 22.392308 22.492645 22.555399 22.557715 22.581897 22.601636 22.649652 22.659761 22.662414 22.678693 22.764966 31.435462 31.472000 31.481412 31.509566 31.554354 31.559342 41.545877 217.668259 217.748301 217.778602 137.016850 137.016848 137.016892 29.118071 22.045688 22.044793 22.043834 22.045071 22.045714 22.045490 15.957616 15.956914 15.956858 15.955765 15.955527 15.956655 15.960035 15.953366 15.958029 15.954970 15.953844 15.954876 15.954751 15.956150 21.398422 21.398194 21.398108 20.479705 20.479282 20.478986 20.497257 20.497910 20.497472 20.497499 20.497619 20.497663 2.269855 1.913575 2.073735 1.983979 2.011168 1.877923 1.945790 2.086033 2.566478 2.697208 2.390489 1.957248 2.024745 1.977763 1.858555 1.757257 1.737717 1.830921 1.579787 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97480 1.00986 1.08994 0.92958 1.79877 1.79478 1.79387 0.22772 0.22786 0.22819 0.87128 0.82255 0.80798 0.89106 0.80497 0.80736 0.74384 1.22402 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1.17450 0.81383 0.74506 0.72434 0.84766 0.87274 0.80941 0.15525 -0.00242 0.13701 1.17441 0.81404 0.75621 0.54488 0.83901 0.93392 0.83444 0.13826 0.20668 0.13395 1.17445 0.81436 0.78037 0.14556 0.78542 0.87987 0.87272 -0.10114 0.05786 0.02886 1.17435 0.81404 0.75205 0.51437 0.84162 0.94864 0.83790 0.08846 0.17232 0.06853 1.17437 0.81410 0.75316 0.51692 0.85491 0.90091 0.86479 0.15656 -0.00049 0.19426 1.17419 0.81410 0.75044 0.40564 0.89614 0.87585 0.85889 0.00337 0.17335 0.12262 1.17448 0.81402 0.78607 0.22695 0.89547 0.80455 0.80545 0.08124 0.10811 0.09327 1.17451 0.81399 0.75127 0.65144 0.79260 0.92220 0.81748 0.09812 -0.02351 0.09702 1.17442 0.81411 0.77851 0.26672 0.86937 0.84548 0.83140 0.04925 0.14600 0.07928 1.17420 0.81448 0.72902 0.57130 0.92273 0.87862 0.88216 0.26296 0.24777 0.27722 1.17442 0.81425 0.78074 0.22145 0.85871 0.84769 0.84314 -0.02671 0.11692 0.08060 1.17428 0.81426 0.74062 0.65116 0.88781 0.85488 0.82880 0.19242 0.17974 0.10007 0.51263 0.25499 0.51073 0.23443 0.47026 0.14930 0.51442 0.25205 0.47919 0.16040 0.50704 0.21247 0.51084 0.23015 0.51378 0.26984 0.51121 0.26752 0.48870 0.18925 0.46198 0.14487 0.48609 0.17781 0.48460 0.18044 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 33 34 35 36 37 Cl Cl Cl O N N N N N N C 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 H -0.048415 -0.047095 -0.055854 -0.373333 -0.385335 -0.466469 0.082393 -0.067965 -0.626940 -0.612511 -0.607181 0.626491 -0.277372 -0.375796 0.561678 -0.212278 -0.229498 -0.074580 0.210391 -0.095118 0.145466 -0.760468 0.288798 -0.424024 0.232383 0.254839 0.380436 0.233533 0.360413 0.280496 0.259005 0.216377 0.221266 0.322055 0.393151 0.336096 0.334966 0.00000 -1.59606270e+00 1.61887198e-01 3.75332587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0568 0.4115 0.9540 4.1877 -131.3892 -153.8665 -162.0310 -20.3953 4.1756 3.9600 17.7063 -4.7710 -12.9354 -20.3953 4.1756 3.9600 -487.5148 -15.5423 162.6756 -23.6892 28.2630 34.1498 -53.8058 -3.6469 53.6434 6.4950 -15910.7307 -1692.0481 -1999.5650 -657.8566 747.7814 11.2605 -198.0365 249.2949 -220.3512 -3040.0117 -3338.9157 -563.2980 -33.6128 -6.1992 -68.6781 0 -2323.7809411 6.735E-9 3.151E-5 13.1642286,-3.5470959,-9.6171327,-15.1634432,3.1044728,2.9441964 C01 [X(C14H13Cl3N6O1)] -1.5960627 0.1618872 0.3753326 @ -0.000040503 0.000005963 0.000036433 -0.000004553 -0.000001307 -0.000003391 0.000005664 0.000010945 0.000010477 -0.000029683 0.000024223 0.000006117 -0.000004038 0.000118878 -0.000131778 0.000061367 -0.000023252 -0.000012467 0.000013074 -0.000018222 -0.000014956 0.000033979 -0.000006502 0.000004447 0.000021661 0.000018133 0.000040542 -0.000007236 0.000000946 0.000023195 0.000073111 -0.000031972 0.000037931 -0.000015254 -0.000092147 -0.000030058 0.000048479 -0.000007840 -0.000038795 -0.000046395 0.000000414 0.000033346 -0.000035040 0.000054781 0.000035326 -0.000044187 0.000023943 0.000041706 0.000033081 0.000049004 -0.000033074 0.000005457 0.000018154 0.000039527 -0.000010892 -0.000011489 0.000024908 0.000013744 -0.000053913 -0.000043392 -0.000028244 0.000002728 -0.000036427 -0.000015715 -0.000037997 -0.000005881 -0.000007705 0.000008978 0.000002129 -0.000043031 0.000004713 -0.000007632 -0.000008454 -0.000003649 0.000028411 -0.000021062 0.000019540 -0.000022313 -0.000002195 -0.000056607 0.000052854 0.000021711 0.000012818 -0.000008321 0.000005759 0.000023655 -0.000016533 0.000004986 -0.000007154 -0.000000701 -0.000002956 -0.000000651 -0.000011291 -0.000008107 -0.000002928 -0.000010805 -0.000000846 -0.000012806 0.000004701 -0.000000282 -0.000008720 -0.000003418 0.000019434 -0.000027731 0.000002677 0.000005322 0.000002939 0.000004786 0.000009549 0.000004131 0.000001722 374.5483999999998 AuxInfo=1/0/N:22,14,17,16,11,15,12,20,13,18,24,21,23,19,2,1,3,9,10,5,6,7,8,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.2,23.2,24.1/rA:37ClClClO1NNN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s1s12;s12;s5s6;s13;s14;s7;s4s6s18;s2s16s17;s8s9s18;s15;s8s10;s3s7s23;s11;s11;s5;s14;s6;s16;s17;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000003034 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H13Cl3N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.5483999999998 0 1 AuxInfo=1/0/N:22,14,17,16,11,15,12,20,13,18,24,21,23,19,2,1,3,9,10,5,6,7,8,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.2,23.2,24.1/rA:37ClClClO1NNN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s1s12;s12;s5s6;s13;s14;s7;s4s6s18;s2s16s17;s8s9s18;s15;s8s10;s3s7s23;s11;s11;s5;s14;s6;s16;s17;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21215.inp" -scrdir="/scratch/" chk=000003034-Freq.chk nprocshared=12 mem=21GB #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 000003034 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 35 35 35 16 14 14 14 14 14 14 12 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 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 3 0 2 2 2 2 2 2 0 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 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 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| 0.000132 0.000052 0.095098 0.028285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.629238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2290.6222369724 290 664 290 99 99 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 37 37 37 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 0 0 0 0 0 374.5483999999998 AuxInfo=1/0/N:22,14,17,16,11,15,12,20,13,18,24,21,23,19,2,1,3,9,10,5,6,7,8,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.2,23.2,24.1/rA:37ClClClO1NNN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s1s12;s12;s5s6;s13;s14;s7;s4s6s18;s2s16s17;s8s9s18;s15;s8s10;s3s7s23;s11;s11;s5;s14;s6;s16;s17;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539933 0.000000 9.927708 12.569587 0.000000 4.183138 8.806622 6.370847 0.000000 3.340547 6.942179 7.500104 2.717592 0.000000 5.141147 8.404506 5.128243 2.362836 2.372364 0.000000 7.323065 10.625272 2.736085 3.635511 5.007093 2.699915 0.000000 8.205994 12.302356 4.100629 4.310723 6.691056 4.851811 2.810161 0.000000 6.348972 11.064464 5.937868 2.698287 5.403628 4.322978 3.680354 2.346182 0.000000 10.277321 13.848840 3.092434 6.406730 8.465114 6.298199 3.664780 2.347102 4.693189 0.000000 3.156530 6.192470 8.847478 4.038320 1.459060 3.753680 6.432012 8.136479 6.733973 9.921300 0.000000 2.812407 4.659816 9.530256 4.926932 2.524815 4.573931 7.203306 8.947033 7.562788 10.691678 1.532682 0.000000 1.829338 4.088105 10.018386 5.037168 3.235370 5.160231 7.607331 9.034566 7.482996 10.890989 2.584201 1.414811 0.000000 4.109772 4.104225 10.002858 6.116395 3.573019 5.318101 7.916048 9.929670 8.748425 11.495773 2.568574 1.417779 2.409233 0.000000 4.503495 7.380842 6.370928 3.006668 1.388657 1.427557 4.100843 6.240514 5.439242 7.722862 2.504150 3.324548 4.158228 3.978213 0.000000 2.770042 2.785901 10.873372 6.238468 4.546992 6.262386 8.592033 10.026610 8.546220 11.807669 3.893836 2.483919 1.408034 2.822247 5.293700 0.000000 4.634141 2.795928 10.860342 7.156818 4.797265 6.396203 8.873564 10.858473 9.697476 12.381308 3.880842 2.478868 2.805480 1.412483 5.149953 2.460981 0.000000 6.343098 10.215092 4.026810 2.422622 4.347607 2.402740 1.370114 2.450764 2.452253 4.140405 5.806037 6.633059 6.895170 7.549593 3.792083 7.952631 8.539270 0.000000 5.029889 9.019493 5.170706 1.296032 2.885319 1.377447 2.447859 3.817787 2.959489 5.620187 4.341041 5.208740 5.520682 6.190706 2.533191 6.659798 7.237230 1.480025 0.000000 4.080106 1.821634 11.250929 7.182733 5.165645 6.785448 9.159715 10.879319 9.581839 12.505299 4.370840 2.838197 2.409450 2.421055 5.686197 1.408240 1.406830 8.695886 7.416974 0.000000 6.880505 11.143785 4.574430 2.938717 5.391010 3.758123 2.427358 1.374626 1.363492 3.602431 6.821396 7.650750 7.733936 8.690859 5.076489 8.777142 9.649772 1.446825 2.568342 9.664273 0.000000 5.423260 7.248122 6.566700 4.364055 2.474475 2.406715 4.736864 7.203238 6.684479 8.396902 3.016212 3.566246 4.638715 3.708305 1.376607 5.588926 4.826451 4.776080 3.727662 5.637967 6.161532 0.000000 8.952657 12.613200 2.834979 5.058412 7.101040 4.968919 2.417044 1.359803 3.588058 1.369864 8.558330 9.342163 9.555102 10.175677 6.396388 10.508034 11.088870 2.770624 4.250514 11.220186 2.356202 7.141871 0.000000 8.517269 11.778523 1.841628 4.745450 6.318679 4.016031 1.317116 2.419674 4.096778 2.462735 7.747741 8.503635 8.863140 9.197699 5.409535 9.804134 10.115516 2.327661 3.664670 10.374341 2.733290 5.968825 1.443979 0.000000 4.240515 6.626391 8.966045 4.740643 2.105941 4.052703 6.719182 8.639611 7.410020 10.285976 1.107446 2.159919 3.462540 2.631852 2.702038 4.638428 4.040766 6.256542 4.850644 4.835836 7.373368 2.786058 8.944096 8.025125 0.000000 2.925527 6.633553 9.526533 4.151199 2.074167 4.415556 6.995202 8.402161 6.762572 10.334544 1.105395 2.159484 2.828265 3.311342 3.346401 4.178507 4.524618 6.203770 4.731685 4.843577 7.049260 4.031027 8.966941 8.291919 1.781860 0.000000 3.011994 7.384863 7.469458 1.882619 1.029882 2.478249 4.822425 6.102537 4.571132 8.052515 2.168726 3.141121 3.473807 4.368820 2.066377 4.803988 5.499263 3.918614 2.450755 5.650075 4.751534 3.354171 6.683406 6.090378 2.974481 2.349155 0.000000 4.980264 4.962689 9.877030 6.422917 3.750328 5.335213 7.926594 10.118838 9.076688 11.572600 2.757308 2.169639 3.405973 1.096168 3.934630 3.918357 2.166893 7.684726 6.358429 3.412596 8.913648 3.367934 10.268072 9.200990 2.363193 3.572679 4.681715 0.000000 6.082771 8.914865 4.270383 3.227584 3.294603 1.027303 2.178964 4.754625 4.732657 5.839966 4.586692 5.323600 5.967845 5.882150 2.100684 6.975783 6.901598 2.443936 2.027282 7.370348 3.890477 2.558092 4.588299 3.425823 4.739714 5.334219 3.500279 5.795242 0.000000 2.888939 2.925300 11.384630 6.614547 5.290600 6.908920 9.080037 10.274555 8.714096 12.105886 4.766602 3.469935 2.182716 3.914639 6.084471 1.092429 3.452610 8.363350 7.138402 2.184915 9.049551 6.503523 10.834481 10.241946 5.603982 4.918876 5.372978 5.010730 7.642233 0.000000 5.727159 2.931715 11.362976 8.098094 5.673278 7.125458 9.548722 11.676899 10.637637 13.081630 4.754542 3.468275 3.898620 2.186412 5.865953 3.449287 1.093145 9.333111 8.074936 2.177672 10.506903 5.317901 11.815777 10.765555 4.722436 5.441344 6.450274 2.506088 7.524275 4.353917 0.000000 5.422132 6.647955 7.609191 5.130934 2.795909 3.414999 5.823102 8.252268 7.597318 9.484168 2.774244 3.100249 4.341683 2.915256 2.160475 5.198353 4.053783 5.811508 4.669683 5.048244 7.167933 1.088383 8.225046 7.055910 2.309594 3.830338 3.800552 2.378784 3.644640 6.203369 4.447565 0.000000 6.393502 7.944365 5.842481 4.889602 3.443401 2.627065 4.403221 7.077098 6.921582 7.980622 4.105297 4.601716 5.621472 4.612510 2.148815 6.479676 5.606671 4.755402 4.002316 6.444490 6.196261 1.091970 6.811540 5.518512 3.825785 5.104478 4.215106 4.199234 2.327469 7.369622 5.972328 1.862910 0.000000 7.046874 11.863489 6.486883 3.645956 6.363273 5.339073 4.485216 2.522188 1.018102 4.758388 7.655604 8.467277 8.303488 9.686555 6.451779 9.332254 10.608191 3.367517 3.977505 10.423473 2.059724 7.702459 3.876639 4.677302 8.357081 7.611502 5.489473 10.047690 5.718390 9.419528 11.567656 8.610949 7.930964 0.000000 5.391684 10.279820 6.476951 1.888837 4.593913 3.910008 3.963403 3.267342 1.031040 5.598103 5.854157 6.687622 6.583011 7.928035 4.832531 7.687898 8.891359 2.605464 2.546008 8.759640 2.048389 6.151456 4.400258 4.654353 6.584115 5.810818 3.690066 8.293124 4.520041 7.867322 9.862248 6.983189 6.535526 1.809651 0.000000 10.667684 14.453229 4.107556 6.815284 9.065250 7.007885 4.474144 2.525668 4.761226 1.017929 10.522630 11.304059 11.421290 12.183934 8.434483 12.340852 13.066586 4.719878 6.183853 13.117838 3.894723 9.202685 2.060825 3.371894 10.945263 10.857503 8.560596 12.311109 6.648611 12.573648 13.811305 10.285747 8.854562 4.606553 5.744992 0.000000 10.931403 14.217494 2.628945 7.097629 8.952911 6.684418 3.985755 3.274961 5.608071 1.017858 10.395074 11.141052 11.411947 11.846145 8.084696 12.297964 12.712338 4.731560 6.187172 12.903998 4.430567 8.611300 2.079975 2.676049 10.686570 10.885537 8.637871 11.861764 6.089275 12.641071 13.347282 9.694853 8.075434 5.742625 6.465975 1.771464 0.000000 C14H13Cl3N6O 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 0 0 0 0 0 374.5483999999998 AuxInfo=1/0/N:22,14,17,16,11,15,12,20,13,18,24,21,23,19,2,1,3,9,10,5,6,7,8,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.2,23.2,24.1/rA:37ClClClO1NNN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s1s12;s12;s5s6;s13;s14;s7;s4s6s18;s2s16s17;s8s9s18;s15;s8s10;s3s7s23;s11;s11;s5;s14;s6;s16;s17;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3688755 0.0657115 0.0616884 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= 16653 NPrTT= 83161 LenC2= 12608 LenP2D= 38237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.64D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 260 260 260 260 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2323.34158289041 -2322.77684620393 0.564736686481 -2323.39215360714 -0.615307403208 -2323.67286847122 -0.280714864082 -2323.71399700785 -0.041128536627 -2323.77162990068 -0.057632892826 -2323.77929463289 -0.007664732209 -2323.78053945884 -0.001244825949 -2323.78089563896 -0.000356180120 -2323.78093301605 -0.000037377091 -2323.78090773350 0.000025282543 -2323.78090535635 0.000002377159 -2323.78090874778 -0.000003391431 -2323.78090883089 -0.000000083117 -2323.78090901358 -0.000000182685 -2323.78090902105 -0.000000007467 -2323.78090902216 -0.000000001113 -2323.78090902222 -0.000000000060 -2323.78090902219 0.000000000028 -2323.78090902224 -0.000000000054 -2323.78090902 20 2.315517966866e+03 -1.006044330517e+04 3.130522192311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902827666. IVT= 276616 IEndB= 276616 NGot= 2818572288 MDV= 1928065563 LenX= 1928065563 LenY= 1927981022 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= 42195 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902562371. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 9.05D+02 1.89D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 2.48D+02 2.53D+00. 111 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.40D+00 1.28D-01. 111 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.14D-03 3.28D-03. 99 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.48D-07 4.52D-05. 24 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 4.11D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 8.70D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 570 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.921 -21.454 258.999 15.416 -17.242 151.458 586.746 -29.483 622.798 42.547 -48.541 272.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3469.300S 2017-04-13T00:07:08.000+02:00 -100.71810 -100.71105 -100.70968 -18.75359 -14.04359 -14.04324 -14.04251 -14.02200 -14.01996 -14.00264 -10.02008 -10.01953 -10.00844 -10.00271 -9.97944 -9.97944 -9.97942 -9.96161 -9.94622 -9.93744 -9.93499 -9.93056 -9.92972 -9.86884 -9.19692 -9.19003 -9.18868 -7.02244 -7.01571 -7.01452 -7.00901 -7.00891 -7.00213 -7.00174 -7.00067 -7.00031 -0.96443 -0.94184 -0.88910 -0.88151 -0.87342 -0.83809 -0.82461 -0.81691 -0.79458 -0.78331 -0.75876 -0.71495 -0.69925 -0.68667 -0.67184 -0.63602 -0.62493 -0.60807 -0.57387 -0.56759 -0.54670 -0.54488 -0.52220 -0.51989 -0.49766 -0.48253 -0.47638 -0.46995 -0.45781 -0.44868 -0.44284 -0.42832 -0.42416 -0.41927 -0.40608 -0.40100 -0.39896 -0.38955 -0.38594 -0.37155 -0.36366 -0.35682 -0.34985 -0.34799 -0.34429 -0.33494 -0.33074 -0.31438 -0.30326 -0.29568 -0.28750 -0.28381 -0.27939 -0.27374 -0.27047 -0.24304 -0.23898 -0.23543 -0.23105 -0.22661 -0.22401 -0.20110 -0.16043 -0.09935 -0.06019 -0.05958 -0.05755 -0.03992 -0.03354 -0.01207 0.00052 0.03431 0.05091 0.06771 0.07760 0.07779 0.09013 0.09278 0.09597 0.09921 0.10941 0.12681 0.13233 0.13736 0.13938 0.14649 0.15288 0.15582 0.16503 0.17826 0.18084 0.18428 0.19216 0.20285 0.21555 0.21823 0.22090 0.23614 0.23883 0.24450 0.25433 0.26076 0.26482 0.27119 0.27691 0.28232 0.30017 0.30141 0.31193 0.31570 0.31650 0.32326 0.32783 0.32915 0.33673 0.34242 0.34642 0.34786 0.35005 0.35712 0.35992 0.36841 0.37026 0.37567 0.37986 0.38404 0.39571 0.39859 0.40126 0.40856 0.41367 0.41845 0.42720 0.42944 0.43576 0.44153 0.45051 0.45530 0.47215 0.47563 0.48126 0.48909 0.49743 0.50516 0.51076 0.52579 0.53407 0.53623 0.54216 0.54981 0.55985 0.56982 0.59319 0.60013 0.60187 0.60512 0.63577 0.64657 0.64861 0.65782 0.67022 0.68035 0.68621 0.69182 0.70166 0.71575 0.72266 0.72936 0.73462 0.73970 0.74782 0.76464 0.77031 0.78136 0.78784 0.80389 0.81219 0.81651 0.83993 0.85923 0.88719 0.88813 0.90276 0.92156 0.92734 0.93945 0.95542 0.97727 0.97887 0.99569 1.00159 1.00641 1.01356 1.02796 1.04018 1.07248 1.09431 1.10880 1.12275 1.13785 1.14704 1.15446 1.17619 1.18714 1.22200 1.24780 1.25291 1.26816 1.28658 1.29706 1.33124 1.39511 1.41445 1.44467 1.46322 1.53023 1.56782 1.68456 5.86478 5.86702 5.88276 5.89752 5.89828 5.90110 5.90261 5.90839 5.93891 8.77292 8.84143 8.86579 22.25544 22.29136 22.36755 22.39230 22.49265 22.55540 22.55771 22.58189 22.60164 22.64966 22.65976 22.66241 22.67869 22.76497 31.43545 31.47200 31.48140 31.50956 31.55436 31.55933 41.54588 217.66826 217.74830 217.77861 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 33 34 35 36 37 Cl Cl Cl O N N N N N N C 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 H -0.048463 -0.047103 -0.055849 -0.373323 -0.385351 -0.466474 0.082533 -0.067859 -0.626949 -0.612515 -0.607135 0.626404 -0.277169 -0.375851 0.561732 -0.212329 -0.229552 -0.074675 0.210282 -0.095060 0.145392 -0.760498 0.288753 -0.424036 0.232400 0.254794 0.380441 0.233545 0.360407 0.280503 0.259025 0.216432 0.221248 0.322074 0.393152 0.336097 0.334978 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 21 22 23 24 Cl Cl Cl O N N N N N N C C C C C C C C C C C C C C -0.048463 -0.047103 -0.055849 -0.373323 -0.004910 -0.106067 0.082533 -0.067859 0.088277 0.058560 -0.119941 0.626404 -0.277169 -0.142306 0.561732 0.068173 0.029473 -0.074675 0.210282 -0.095060 0.145392 -0.322817 0.288753 -0.424036 0.00000 -1.60651900e+00 3.53925012e-01 9.34136323e-02 3.56920907e+02 -2.14544976e+01 2.58999248e+02 1.54163140e+01 -1.72421068e+01 1.51458475e+02 -11.2835 -2.2064 -0.0025 -0.0022 -0.0020 3.3379 10.2861 15.9514 26.6061 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9350 15.6898 26.4505 43.6287 56.3809 69.5729 94.7712 103.9431 127.5263 139.1860 164.8150 168.0659 183.5587 202.6444 231.5446 245.5399 258.2069 277.7995 309.4524 318.8361 348.0827 350.5785 360.0994 371.2121 405.3394 413.5042 433.7986 436.6284 468.0884 473.6737 507.8792 529.2600 530.4045 553.2725 560.2817 564.0566 587.7344 608.5600 624.5915 640.9970 658.7137 677.6494 694.8518 698.5434 712.6151 718.8250 730.5652 737.4808 760.5800 792.4133 800.9696 815.9655 835.7586 846.6882 864.6210 870.8249 935.6086 953.1750 976.5811 1010.3147 1022.5090 1038.8571 1085.1695 1109.5960 1141.8255 1156.4291 1162.1138 1199.6364 1239.8638 1241.5687 1277.6707 1296.6138 1317.2374 1341.5015 1375.8298 1376.1726 1383.3142 1422.5231 1435.4215 1447.9227 1463.8325 1468.9356 1475.2148 1513.0869 1535.9897 1546.2554 1571.3611 1587.0734 1589.6881 1596.7108 1623.2607 1655.5083 2982.2781 3048.7935 3135.0133 3148.4117 3177.4145 3183.5746 3262.0841 3355.4840 3384.1212 3467.5047 3536.9264 3634.9427 3690.4186 9.7795 10.8853 11.7344 7.3209 5.5131 8.7791 6.3284 6.8510 7.8269 7.8099 6.2462 6.7134 13.1292 5.9697 6.8634 8.3592 6.5785 4.3771 3.8751 3.6555 6.8374 4.9294 7.8633 8.9163 7.0137 4.4072 3.8974 3.5040 3.8109 3.4040 1.1621 3.2034 1.3023 1.1876 4.0509 1.3548 6.3792 3.7701 3.8645 5.0691 5.4329 4.2936 7.5665 2.7645 1.7749 7.4707 2.6388 1.8863 2.3791 1.4653 2.1643 1.4109 2.7495 2.8247 1.4091 6.6599 1.7002 1.3878 2.1917 2.1385 3.9949 3.1820 2.7530 2.9540 1.4240 2.7837 2.6084 3.0784 3.1434 1.2901 1.2652 6.6396 2.0259 1.4086 3.3567 3.8303 4.4240 1.6481 2.9193 1.8498 2.4265 2.0469 2.5856 2.0913 1.8681 2.9662 7.5986 4.4876 6.0533 1.7847 1.8826 4.2821 1.0618 1.1003 1.0898 1.0625 1.0952 1.0937 1.1126 1.0582 1.0808 1.0767 1.0446 1.0937 1.1054 0.0006 0.0016 0.0048 0.0082 0.0103 0.0250 0.0335 0.0436 0.0750 0.0891 0.1000 0.1117 0.2606 0.1444 0.2168 0.2969 0.2584 0.1990 0.2186 0.2189 0.4881 0.3570 0.6008 0.7239 0.6789 0.4440 0.4321 0.3936 0.4920 0.4500 0.1766 0.5287 0.2159 0.2142 0.7492 0.2540 1.2983 0.8226 0.8883 1.2271 1.3889 1.1617 2.1524 0.7948 0.5310 2.2743 0.8298 0.6044 0.8109 0.5421 0.8181 0.5535 1.1315 1.1931 0.6206 2.9757 0.8769 0.7429 1.2315 1.2861 2.4609 2.0233 1.9101 2.1429 1.0938 2.1933 2.0755 2.6102 2.8471 1.1717 1.2169 6.5768 2.0711 1.4936 3.7437 4.2740 4.9878 1.9649 3.5440 2.2848 3.0635 2.6023 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