Gaussian 09 GINC-KIMIK2070 CBGUSER 000285203 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 287.65799999999984 0 1 AuxInfo=1/0/N:11,12,17,18,15,16,9,10,8,19,14,13,1,6,7,5,3,4,2/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36ClSO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s6s9;s8;s8;s5s6s7;s2;s14;s14;s15;s16;s1s17s18;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s7;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28797.inp" -scrdir="/scratch/" chk=000285203.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285203 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 35 32 16 16 16 14 14 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 1 1 1 1 34.9688527 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 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 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 (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 1 2 2 2 2 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 3 4 7 14 13 10 13 31 13 32 9 11 12 20 10 21 22 23 24 25 26 27 28 29 30 15 16 17 33 18 34 19 35 19 36 1.7244 1.4508 1.4354 1.7514 1.7174 1.2254 1.4866 1.3993 1.0139 1.4161 1.0279 1.5444 1.5332 1.5323 1.1219 1.5344 1.1088 1.1065 1.1131 1.1177 1.0953 1.0947 1.0961 1.0959 1.0956 1.0956 1.4026 1.4001 1.3948 1.0981 1.3996 1.1017 1.3998 1.0898 1.3949 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 3 3 3 4 4 7 10 10 13 2 2 13 9 9 9 11 11 12 8 8 8 10 10 21 6 6 6 9 9 23 8 8 8 25 25 26 8 8 8 28 28 29 5 5 6 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 7 14 7 14 14 13 31 31 13 32 32 11 12 20 12 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 7 7 15 16 16 17 33 33 18 34 34 19 35 35 19 36 36 17 18 18 119.8882 100.3628 109.5638 108.6898 111.373 105.5029 119.3793 116.4085 121.2504 122.2776 117.6147 119.4823 111.7427 111.7661 106.6315 110.8842 107.7754 107.7851 113.1521 108.9714 109.0039 109.3844 110.2639 105.7941 111.6517 107.5448 108.934 111.027 110.3993 107.1268 112.0217 111.6247 111.0101 107.5872 106.9404 107.4052 111.5357 111.1885 112.1323 107.4772 107.1803 107.0652 123.4383 119.5674 116.9762 119.1662 120.4606 120.3624 120.2592 120.0439 119.6957 120.0607 120.336 119.5984 118.422 120.8582 120.7196 118.5657 120.454 120.9797 118.6976 118.9727 122.3298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 3 3 4 4 14 14 3 3 4 4 7 7 13 13 13 31 31 31 10 10 31 31 2 2 32 32 11 11 11 12 12 12 20 20 20 9 9 9 12 12 12 20 20 20 9 9 9 11 11 11 20 20 20 8 8 8 21 21 21 22 22 22 2 2 16 16 2 2 15 15 14 14 33 33 14 14 34 34 15 15 35 35 16 16 36 36 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 14 14 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 13 32 13 32 13 32 15 16 15 16 15 16 9 23 24 9 23 24 5 7 5 7 5 6 5 6 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 23 24 6 23 24 6 23 24 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 1 18 1 18 1 17 1 17 173.2439 -15.8774 -60.1271 110.7517 59.4164 -129.7048 -7.5398 171.2676 -142.5289 36.2785 99.7186 -81.474 -98.0945 139.8739 24.0901 62.6904 -59.3411 -175.1249 -10.4103 171.145 -170.2409 11.3145 -9.9581 168.5497 179.3278 -2.1645 63.8582 -174.2235 -59.2119 -61.0655 60.8527 175.8644 -178.6159 -56.6976 58.314 -66.5687 54.1587 173.9568 58.8437 179.5712 -60.6307 176.5951 -62.6774 57.1207 -51.8681 -171.8186 68.3511 -177.2674 62.7821 -57.0482 64.9871 -54.9634 -174.7937 -176.7752 -56.7705 61.8861 61.5382 -178.4571 -59.8005 -54.4047 65.5999 -175.7434 178.9657 -0.6287 0.1571 -179.4373 -178.9176 1.895 -0.1246 -179.312 -0.0458 -179.9045 179.55 -0.3087 -0.0175 -179.7607 179.1759 -0.5673 179.9082 -0.1001 -0.2328 179.7589 -179.8766 0.1317 -0.1348 179.8735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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 36 36 36 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= 12246 NPrTT= 60479 LenC2= 10237 LenP2D= 31518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00249 0.00320 0.00332 0.00343 0.00697 0.00876 0.01063 0.01454 0.01609 0.01789 0.01967 0.02089 0.02098 0.02113 0.02122 0.02123 0.02130 0.02137 0.02150 0.03320 0.03606 0.04290 0.04788 0.04816 0.04936 0.05332 0.05355 0.05406 0.05426 0.05515 0.05532 0.08655 0.09602 0.09874 0.11140 0.12430 0.12835 0.13211 0.15293 0.15916 0.15980 0.15990 0.15998 0.15999 0.16000 0.16001 0.16005 0.16028 0.16072 0.16163 0.17257 0.17409 0.18922 0.21557 0.21765 0.22006 0.22025 0.22648 0.22888 0.23955 0.24516 0.24997 0.25024 0.25392 0.25948 0.28459 0.28783 0.29117 0.29174 0.30071 0.31481 0.32296 0.32500 0.32651 0.32737 0.32999 0.33259 0.33899 0.34063 0.34122 0.34146 0.34185 0.34199 0.34264 0.34773 0.34840 0.34875 0.36052 0.41626 0.41970 0.43033 0.44606 0.45053 0.45341 0.45502 0.45818 0.46203 0.51865 0.59590 0.92752 0.99213 RFO step: Lambda=-1.02554196D-07. 1 2 3 0.00224755 0.00000319 0.00000000 0.00000118 0.00000038 0.00000038 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 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 A60 A61 A62 A63 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 D81 D82 D83 D84 D85 D86 3.43537 3.07594 3.05111 3.48476 3.55943 2.39567 2.78973 2.61813 1.92912 2.67059 1.94143 2.94093 2.92733 2.92650 2.09862 2.92417 2.09350 2.09813 2.08944 2.08300 2.09082 2.09112 2.08944 2.08969 2.08943 2.08995 2.65349 2.65254 2.66954 2.06833 2.66945 2.06470 2.66495 2.06576 2.66599 2.06570 2.11434 1.74916 1.89246 1.93995 1.91817 1.82349 2.11707 2.06359 2.09628 2.11723 1.92981 2.17588 1.96231 1.95918 1.84942 1.94014 1.87191 1.87412 2.00287 1.90602 1.89720 1.88422 1.90254 1.86632 1.96195 1.89092 1.85559 1.93544 1.92992 1.88670 1.94971 1.94330 1.93132 1.88456 1.87063 1.88124 1.94219 1.93193 1.94803 1.88448 1.88087 1.87346 2.16731 2.11970 1.99580 2.03321 2.07804 2.17071 2.05565 2.10481 2.12255 2.05045 2.10917 2.12335 2.07226 2.10539 2.10552 2.07750 2.10130 2.10438 2.07045 2.07295 2.13978 -3.12720 -0.33564 -0.87071 1.92086 1.19720 -2.29442 -0.16155 2.92923 -2.50832 0.58246 1.69219 -1.50022 -1.74891 2.38933 0.36505 1.27291 -0.87204 -2.89632 -0.10194 3.01081 -3.12154 -0.00879 -0.29074 2.87883 -3.03129 0.13827 1.13582 -3.02951 -0.99918 -1.06715 1.05071 3.08104 -3.10776 -0.98990 1.04043 -1.18173 0.92685 3.01872 1.03147 3.14005 -1.05126 3.07532 -1.09929 0.99259 -0.90332 -2.99896 1.19863 -3.11824 1.06931 -1.01629 1.12245 -0.97319 -3.05878 -3.11903 -0.99930 1.09335 1.03443 -3.12904 -1.03638 -0.98691 1.13281 -3.05772 3.09486 -0.02712 0.00708 -3.11490 -3.09140 0.07190 -0.00492 -3.12480 -0.00262 -3.13892 3.11915 -0.01715 -0.00162 -3.13733 3.11808 -0.01763 -3.14119 -0.00368 -0.00489 3.13262 -3.13980 0.00588 -0.00410 3.14158 0.00001 -0.00002 0.00006 0.00003 0.00004 0.00003 0.00001 0.00006 0.00001 -0.00012 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00007 -0.00001 0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00007 0.00000 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00006 0.00011 0.00041 -0.00025 -0.00003 0.00004 0.00006 -0.00001 -0.00015 0.00002 -0.00008 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00010 0.00004 0.00007 -0.00010 0.00002 -0.00017 -0.00016 -0.00002 0.00009 -0.00016 -0.00009 -0.00016 -0.00008 -0.00007 0.00005 -0.00003 0.00012 0.00003 -0.00007 -0.00001 0.00006 -0.00001 -0.00002 0.00006 0.00011 -0.00010 0.00005 0.00000 -0.00007 0.00001 -0.00007 0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00006 0.00003 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00006 0.00002 0.00004 -0.00008 0.00002 0.00006 -0.00005 -0.00005 0.00010 0.00100 -0.00016 0.00110 -0.00006 0.00097 -0.00019 0.00029 0.00054 0.00008 0.00033 0.00028 0.00054 0.00279 0.00279 0.00280 0.00195 0.00194 0.00196 -0.00123 -0.00097 -0.00037 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0.00140 -0.00015 0.00036 0.00053 0.00014 0.00032 0.00038 0.00056 0.00431 0.00427 0.00432 0.00303 0.00299 0.00305 -0.00181 -0.00145 -0.00051 -0.00015 -0.00262 -0.00297 -0.00077 -0.00112 0.00049 0.00022 0.00027 0.00049 0.00022 0.00027 0.00051 0.00024 0.00029 -0.00065 -0.00061 -0.00060 -0.00065 -0.00061 -0.00061 -0.00064 -0.00060 -0.00059 -0.00020 -0.00020 -0.00023 -0.00026 -0.00025 -0.00028 -0.00026 -0.00025 -0.00028 -0.00170 -0.00185 -0.00180 -0.00142 -0.00157 -0.00151 -0.00145 -0.00160 -0.00155 0.00001 0.00003 -0.00016 -0.00015 -0.00005 0.00000 0.00014 0.00018 0.00007 0.00004 0.00006 0.00002 -0.00002 -0.00003 -0.00006 -0.00007 0.00000 0.00004 0.00004 0.00008 -0.00003 -0.00007 -0.00002 -0.00006 3.43550 3.07600 3.05129 3.48544 3.55932 2.39569 2.78980 2.61829 1.92912 2.67037 1.94146 2.94089 2.92734 2.92650 2.09862 2.92418 2.09350 2.09813 2.08939 2.08298 2.09082 2.09113 2.08943 2.08969 2.08945 2.08997 2.65345 2.65252 2.66966 2.06832 2.66954 2.06470 2.66496 2.06574 2.66599 2.06567 2.11453 1.74920 1.89244 1.93977 1.91813 1.82345 2.11682 2.06358 2.09640 2.11692 1.92954 2.17590 1.96239 1.95914 1.84938 1.94011 1.87192 1.87414 2.00289 1.90587 1.89734 1.88409 1.90262 1.86637 1.96210 1.89067 1.85563 1.93554 1.92984 1.88673 1.94965 1.94334 1.93130 1.88460 1.87064 1.88123 1.94217 1.93192 1.94805 1.88449 1.88085 1.87348 2.16713 2.11979 1.99590 2.03322 2.07791 2.17084 2.05559 2.10487 2.12256 2.05040 2.10923 2.12335 2.07219 2.10542 2.10556 2.07743 2.10131 2.10443 2.07039 2.07289 2.13990 -3.12581 -0.33580 -0.86916 1.92086 1.19860 -2.29457 -0.16119 2.92976 -2.50818 0.58278 1.69258 -1.49966 -1.74460 2.39359 0.36938 1.27594 -0.86905 -2.89327 -0.10375 3.00936 -3.12204 -0.00893 -0.29336 2.87586 -3.03207 0.13715 1.13631 -3.02929 -0.99891 -1.06666 1.05093 3.08131 -3.10725 -0.98966 1.04072 -1.18238 0.92625 3.01812 1.03082 3.13944 -1.05187 3.07467 -1.09988 0.99199 -0.90352 -2.99915 1.19841 -3.11850 1.06906 -1.01657 1.12219 -0.97344 -3.05907 -3.12072 -1.00115 1.09156 1.03301 -3.13060 -1.03789 -0.98836 1.13121 -3.05927 3.09487 -0.02710 0.00692 -3.11505 -3.09145 0.07190 -0.00478 -3.12461 -0.00255 -3.13889 3.11920 -0.01713 -0.00163 -3.13736 3.11802 -0.01771 -3.14119 -0.00364 -0.00485 3.13270 -3.13984 0.00581 -0.00412 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000018 0.007914 0.002246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.062954e-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 1 2 2 2 2 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 3 4 7 14 13 10 13 31 13 32 9 11 12 20 10 21 22 23 24 25 26 27 28 29 30 15 16 17 33 18 34 19 35 19 36 1.8179 1.6277 1.6146 1.8441 1.8836 1.2677 1.4763 1.3855 1.0208 1.4132 1.0274 1.5563 1.5491 1.5486 1.1105 1.5474 1.1078 1.1103 1.1057 1.1023 1.1064 1.1066 1.1057 1.1058 1.1057 1.106 1.4042 1.4037 1.4127 1.0945 1.4126 1.0926 1.4102 1.0932 1.4108 1.0931 -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 = 0.0001|-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 = 0.0|-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 = 0.0|-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 A60 A61 A62 A63 3 3 3 4 4 7 10 10 13 2 2 13 9 9 9 11 11 12 8 8 8 10 10 21 6 6 6 9 9 23 8 8 8 25 25 26 8 8 8 28 28 29 5 5 6 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 7 14 7 14 14 13 31 31 13 32 32 11 12 20 12 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 7 7 15 16 16 17 33 33 18 34 34 19 35 35 19 36 36 17 18 18 121.1429 100.2192 108.4297 111.1507 109.9032 104.4781 121.2993 118.2349 120.108 121.3084 110.5698 124.6688 112.4321 112.2526 105.9639 111.1617 107.2527 107.3791 114.7562 109.2071 108.7017 107.9576 109.0073 106.9324 112.4113 108.3418 106.3173 110.8928 110.576 108.0998 111.7101 111.3426 110.6567 107.9772 107.1795 107.7868 111.2791 110.6917 111.6139 107.9727 107.7661 107.3412 124.178 121.4501 114.3509 116.4946 119.0628 124.3725 117.7798 120.597 121.6134 117.4821 120.8467 121.6591 118.7319 120.6297 120.6377 119.0318 120.3954 120.572 118.6283 118.7711 122.6003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 3 3 4 4 14 14 3 3 4 4 7 7 13 13 13 31 31 31 10 10 31 31 2 2 32 32 11 11 11 12 12 12 20 20 20 9 9 9 12 12 12 20 20 20 9 9 9 11 11 11 20 20 20 8 8 8 21 21 21 22 22 22 2 2 16 16 2 2 15 15 14 14 33 33 14 14 34 34 15 15 35 35 16 16 36 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 14 14 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 13 32 13 32 13 32 15 16 15 16 15 16 9 23 24 9 23 24 5 7 5 7 5 6 5 6 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 23 24 6 23 24 6 23 24 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 1 18 1 18 1 17 1 -179.1756 -19.2308 -49.8879 110.0569 68.5946 -131.4606 -9.2561 167.8324 -143.7161 33.3724 96.9554 -85.9561 -100.205 136.8983 20.916 72.9322 -49.9645 -165.9467 -5.8406 172.5068 -178.8508 -0.5034 -16.658 164.9446 -173.6804 7.9222 65.0776 -173.5782 -57.2488 -61.1429 60.2012 176.5306 -178.0613 -56.7171 59.6123 -67.7081 53.1048 172.9602 59.099 179.9119 -60.2327 176.2026 -62.9845 56.8709 -51.7564 -171.8275 68.6766 -178.6619 61.2669 -58.2289 64.3116 -55.7595 -175.2554 -178.707 -57.2558 62.6446 59.2683 -179.2805 -59.3801 -56.546 64.9052 -175.1944 177.3223 -1.5541 0.4057 -178.4707 -177.1244 4.1196 -0.2816 -179.0376 -0.1502 -179.8471 178.7141 -0.9828 -0.0926 -179.7557 178.6527 -1.0104 -179.977 -0.211 -0.2801 179.4859 -179.8975 0.3368 -0.2351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.65799999999984 AuxInfo=1/0/N:11,12,17,18,15,16,9,10,8,19,14,13,1,6,7,5,3,4,2/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36ClSO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s6s9;s8;s8;s5s6s7;s2;s14;s14;s15;s16;s1s17s18;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s7;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.209455 0.000000 6.820000 1.450773 0.000000 6.864772 1.435442 2.498139 0.000000 6.226246 2.992994 4.294942 3.188581 0.000000 8.023591 4.035386 4.854071 4.457110 2.312844 0.000000 6.906501 1.751375 2.467012 2.595957 2.284628 2.400251 0.000000 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5.343614 5.390838 5.132982 6.882783 5.433192 8.710237 7.658509 7.563239 10.107876 8.477712 5.683446 2.745032 2.428931 2.433116 1.410233 1.410782 0.000000 9.780392 8.186756 9.160087 8.782784 5.600824 4.658096 6.610793 1.110539 2.146148 3.523081 2.157167 2.158465 5.501603 8.108854 8.721325 7.879989 9.093073 8.293887 8.875124 0.000000 7.839492 5.790214 6.783045 6.504174 3.403542 2.741260 4.291142 2.187159 1.107831 2.163055 3.525782 2.818588 3.253752 5.689440 6.325307 5.578186 6.811081 6.126912 6.699948 2.442193 0.000000 9.377344 6.449354 7.183277 7.196131 4.439294 2.737694 4.684976 2.182379 1.110282 2.178597 2.791746 3.523227 3.832864 6.763452 7.341866 6.909992 8.021324 7.630394 8.133109 2.455241 1.782267 0.000000 10.059259 6.031465 7.013558 6.210830 3.751928 2.104564 4.412724 2.865463 2.199388 1.105684 2.853985 3.494463 3.284653 6.780364 7.748212 6.766843 8.631346 7.766178 8.614567 3.860944 3.093234 2.560177 0.000000 8.592420 5.269980 6.544039 5.363527 2.413019 2.075748 3.937250 2.900325 2.192803 1.102276 3.622240 2.841495 2.541551 5.653931 6.728039 5.357015 7.456377 6.252231 7.222891 3.864593 2.499902 3.098282 1.787408 0.000000 11.466557 8.252070 9.277946 8.407602 5.649210 4.296233 6.636624 2.211735 2.918542 2.947305 1.106413 2.820447 5.428574 8.773421 9.701458 8.574790 10.409281 9.373009 10.236685 3.096889 3.931564 3.253851 2.325933 3.274346 0.000000 11.628844 8.626871 9.436456 9.090152 6.299011 4.588131 6.862537 2.207228 2.798532 3.485935 1.106573 3.525553 5.845260 9.083318 9.796462 9.069131 10.471757 9.798407 10.452294 2.529394 3.790594 2.552644 3.075617 4.188369 1.790085 0.000000 11.912901 9.515247 10.532509 9.813779 6.807306 5.589578 7.879463 2.197861 3.536921 4.215998 1.105681 2.813075 6.671020 9.783903 10.592268 9.517664 11.128855 10.116552 10.887666 2.478285 4.357188 3.772959 3.890161 4.511072 1.780266 1.787330 0.000000 8.396285 7.350969 8.652490 7.641711 4.378834 4.547842 6.163785 2.205467 2.783344 3.400994 3.524334 1.105817 4.859705 7.024465 7.861474 6.402315 8.106406 6.707251 7.555927 2.538548 2.572847 3.792928 4.038037 2.959341 3.834827 4.383581 3.835048 0.000000 10.153982 8.861054 10.130614 9.058363 5.848099 5.581346 7.535596 2.197919 3.533855 4.187196 2.821848 1.105681 6.190648 8.716723 9.581574 8.123520 9.877059 8.476616 9.344691 2.473272 3.787575 4.354548 4.401363 3.900416 3.185821 3.837502 2.628066 1.788829 0.000000 9.641769 7.498579 8.830817 7.518424 4.453714 4.291647 6.234638 2.209790 2.921238 2.907131 2.811822 1.105954 4.834155 7.577795 8.601621 7.006419 9.074617 7.586224 8.592245 3.096143 3.300374 3.921141 3.101191 2.360376 2.624687 3.834179 3.160645 1.786702 1.781747 0.000000 9.032236 4.329409 4.928811 4.981125 3.246921 1.020844 2.513012 4.363523 2.932282 2.155779 4.763502 5.203146 2.092978 5.293376 6.025905 5.755284 7.090819 6.863236 7.433646 5.014608 3.274844 2.755908 2.453353 2.986940 4.586405 4.597092 5.867398 5.335995 6.241017 5.062411 0.000000 7.940346 2.405675 2.607800 3.457856 3.281879 2.606441 1.027361 6.366689 4.841004 4.079877 7.012228 6.974190 2.168964 3.706042 4.281632 4.613983 5.567517 5.825260 6.197960 6.923080 4.724178 4.757888 4.595248 4.504085 6.836510 6.897041 8.102937 6.812360 8.069578 6.807177 2.343463 0.000000 4.977820 2.898766 2.530864 4.299526 5.062617 5.918992 3.797352 8.864998 7.434768 7.126999 9.983903 9.149755 4.842228 2.175816 1.094515 3.463404 2.194207 3.943780 3.435287 9.124810 6.731167 7.521098 8.002570 7.196063 10.034106 10.011421 10.966110 8.520001 10.187348 9.192090 6.027205 4.060522 0.000000 4.979156 2.966073 4.486015 2.869185 2.491803 4.747174 3.643307 7.061368 6.034755 5.342455 8.209924 6.653911 3.431782 2.176405 3.463548 1.092591 3.948635 2.193030 3.436990 7.629104 5.414320 6.731267 6.224578 4.740955 8.007146 8.694574 9.042614 5.974037 7.617120 6.361774 5.520271 4.641909 4.348930 0.000000 2.912951 4.989175 5.026173 6.145827 6.308469 7.546650 5.796211 9.684421 8.462270 8.466709 11.024452 9.764280 6.455278 3.413356 2.182697 3.949530 1.093156 3.460001 2.180590 9.746237 7.526894 8.670573 9.485507 8.385168 11.232210 11.165194 11.876276 8.917434 10.676986 9.972781 7.833208 6.262054 2.543404 5.041751 0.000000 2.915665 5.022938 6.238220 5.232217 4.522278 6.681449 5.702392 8.091953 7.287121 7.048487 9.471944 7.500789 5.487189 3.408522 3.942853 2.180128 3.459440 1.093121 2.180359 8.391354 6.402549 8.019677 8.058565 6.419099 9.486068 10.026014 10.152287 6.554001 8.285760 7.465477 7.464446 6.660292 5.036861 2.539238 4.354402 0.000000 0.3633788 0.1405752 0.1100674 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= 222 222 223 223 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 60479 LenC2= 10049 LenP2D= 30671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.42D-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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1658.61730461512 -1658.42485631796 0.192448297164 -1659.05693017385 -0.632073855889 -1659.13684678762 -0.079916613774 -1659.32774004792 -0.190893260303 -1659.35273673749 -0.024996689562 -1659.35722977720 -0.004493039708 -1659.35775877443 -0.000528997237 -1659.35782347555 -0.000064701114 -1659.35782643964 -0.000002964093 -1659.35810634403 -0.000279904394 -1659.35810736927 -0.000001025237 -1659.35810676045 0.000000608821 -1659.35810794350 -0.000001183053 -1659.35810797335 -0.000000029846 -1659.35810797509 -0.000000001739 -1659.35810797534 -0.000000000252 -1659.35810797536 -0.000000000022 -1659.35810797536 0.000000000003 -1659.35810798 19 1.655105875492e+03 -7.357584464143e+03 2.318419558208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57708392e+00 1.21495702e+00 1.18432940e+00 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 17 16 8 8 8 7 7 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 1 1 1 1 0.015132964 0.040378490 -0.007261357 -0.062814691 0.096043266 0.030408685 0.089067317 -0.067739652 0.141922515 -0.010138533 -0.100720960 -0.168797492 0.005084147 0.029747261 -0.051182878 0.007122296 0.008464865 -0.009980579 -0.051726653 0.008475728 0.019225687 -0.000320964 0.007783383 0.007624259 0.002091707 0.005791404 0.002068498 0.000989089 -0.008582487 -0.004614336 -0.003606108 0.001222962 0.000735621 0.001056066 0.003306653 -0.002357830 -0.012398636 -0.029959912 0.042714786 0.019353061 0.059576084 -0.011461883 0.003084910 -0.010292927 0.015782455 -0.009434331 -0.006347985 -0.017918117 0.001934399 -0.000221809 0.002591338 -0.003881941 -0.004273862 -0.004519996 -0.005722866 -0.017782682 0.005825491 0.000436631 -0.005274426 -0.003965117 0.000848620 -0.001483253 -0.001698146 -0.001378185 -0.002502616 0.001815481 0.003591811 0.002840813 0.000682424 0.001895735 -0.004976604 0.010625560 0.000195136 -0.004968366 -0.004661198 -0.001065395 -0.002443879 0.007349087 -0.004634379 0.003938718 -0.001767361 0.005916439 0.003261034 0.000066551 -0.005133915 0.003995321 -0.001451490 -0.000644794 -0.005415458 -0.003875934 0.000540097 -0.004668504 0.005426535 0.008779600 -0.000842399 -0.002191719 -0.001088078 -0.000267905 -0.002002127 0.005551486 0.002059947 0.004892932 0.001419503 0.001016813 0.001247458 -0.000101545 0.000862947 -0.001297803 0.168797492 0.030953153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1659.43623810396 -1659.43625412878 -0.000016024819 -1659.43625206816 0.000002060619 -1659.43625437546 -0.000002307297 -1659.43625445227 -0.000000076813 -1659.43625446901 -0.000000016745 -1659.43625447543 -0.000000006416 -1659.43625447579 -0.000000000361 -1659.43625447576 0.000000000032 -1659.43625447575 0.000000000005 -1659.43625448 10 1.653219492041e+03 -7.231067788672e+03 2.256644194911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720974 -88.324576 -18.780024 -18.776347 -18.744363 -14.053000 -14.040909 -10.046754 -9.993708 -9.974661 -9.951497 -9.947601 -9.947397 -9.945378 -9.940283 -9.911418 -9.902108 -9.889014 -9.885040 -9.199970 -7.914514 -7.025828 -7.012051 -7.011491 -5.934082 -5.933341 -5.931578 -0.997727 -0.969753 -0.896524 -0.866543 -0.837279 -0.832842 -0.791250 -0.738351 -0.719612 -0.715825 -0.675442 -0.642419 -0.618334 -0.597233 -0.593048 -0.566543 -0.553536 -0.537244 -0.509967 -0.499534 -0.473613 -0.455822 -0.447578 -0.439346 -0.427293 -0.417276 -0.414029 -0.408839 -0.401560 -0.388950 -0.383990 -0.376833 -0.370471 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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 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 S 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 0.74384 1.22401 0.97468 1.01030 1.09037 0.92817 1.79859 1.78602 1.80280 0.22785 0.22863 0.22728 0.86799 0.71023 0.92428 0.88933 0.64127 0.95614 0.74104 1.22736 0.97798 1.00487 1.14684 0.57625 1.79507 1.79823 1.79682 0.21032 0.20882 0.20769 0.66542 0.71658 0.71256 0.46648 0.48104 0.26243 1.13286 0.85889 0.97964 1.01413 1.13622 1.17554 0.95314 0.45806 0.46977 0.36659 1.13289 0.85885 0.98452 1.01746 1.20200 1.14822 0.90556 0.47132 0.43683 0.32088 1.13250 0.85923 0.96967 0.86093 1.27578 1.07840 1.03431 0.44614 0.37353 0.27082 1.15913 0.83122 0.82099 0.70326 0.95181 1.13354 1.03123 0.11328 0.39997 0.23277 1.15938 0.83093 0.82186 0.82996 0.91008 1.13124 0.99845 0.24812 0.44524 0.30559 1.17436 0.81421 0.72440 0.55614 0.84520 0.88455 0.86857 0.02084 0.09357 0.04221 1.17433 0.81420 0.72683 0.61849 0.89528 0.86574 0.88731 0.13433 0.09344 0.15526 1.17431 0.81426 0.73123 0.64481 0.82520 0.87938 0.93026 0.11135 0.11895 0.17588 1.17427 0.81435 0.72486 0.69463 0.88295 0.90284 0.91471 0.16585 0.20743 0.23151 1.17426 0.81435 0.72458 0.69831 0.91953 0.91401 0.86932 0.22906 0.22799 0.13820 1.17450 0.81451 0.79660 0.10021 0.84505 0.80053 0.84350 0.04302 0.11600 0.06952 1.17445 0.81392 0.75303 0.56094 0.86084 0.78238 0.92877 0.16593 0.00168 0.01326 1.17439 0.81406 0.75726 0.54363 0.81031 0.88979 0.91186 0.11369 0.05111 0.17660 1.17441 0.81403 0.76315 0.52980 0.83627 0.87451 0.89432 0.16600 -0.00087 0.10819 1.17438 0.81411 0.75489 0.52066 0.84788 0.87741 0.89010 0.20431 0.03414 0.06785 1.17438 0.81409 0.75528 0.52732 0.82038 0.88849 0.90663 0.09672 0.08299 0.13893 1.17453 0.81399 0.75625 0.63472 0.83234 0.77064 0.92237 0.13542 0.01805 0.03929 0.51721 0.27839 0.51286 0.26566 0.51421 0.30313 0.51579 0.25084 0.50915 0.22176 0.51179 0.27752 0.51137 0.27787 0.51079 0.27027 0.51070 0.26823 0.51099 0.27609 0.51169 0.27473 0.49714 0.21282 0.48166 0.17900 0.50465 0.19784 0.50182 0.18463 0.50951 0.22159 0.50926 0.22108 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 Cl S O O O N N 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 H H H H -0.031791 1.004210 -0.544846 -0.478522 -0.301298 -0.377201 -0.680829 -0.024074 -0.365227 -0.405625 -0.713394 -0.709609 0.396545 -0.055199 -0.242710 -0.159822 -0.185743 -0.205222 -0.097609 0.204402 0.221480 0.182661 0.233372 0.269085 0.210690 0.210762 0.218945 0.221069 0.212915 0.213582 0.290037 0.339339 0.297514 0.313550 0.268901 0.269664 0.00000 -1.59785968e+00 1.03746556e+00 1.29285693e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0614 2.6370 3.2861 5.8521 -118.6393 -142.3470 -124.1770 11.0089 -3.4588 -6.3416 9.7485 -13.9592 4.2108 11.0089 -3.4588 -6.3416 -128.8881 -5.8899 2.8669 -87.5759 5.1766 25.8454 -26.6714 -2.3080 11.9343 19.2592 -8950.1203 -3092.8379 -727.8576 -229.1141 329.3542 -119.1626 222.6432 191.9024 217.3924 -2098.2156 -1600.8315 -623.0447 130.4636 41.8854 7.8404 0 -1659.4362545 3.147E-9 3.569E-5 7.2477492,-10.3783482,3.130599,8.1848442,-2.5715583,-4.7148233 C01 [X(C12H17Cl1N2O3S1)] -1.5978597 1.0374656 1.2928569 @ 0.000005067 0.000011212 -0.000000718 0.000023899 -0.000061809 0.000049341 -0.000002519 0.000019146 -0.000016935 -0.000020508 -0.000002741 -0.000071252 0.000001541 0.000010347 -0.000032030 -0.000023126 -0.000046203 -0.000001011 -0.000171301 0.000043362 -0.000022591 0.000006416 0.000003930 0.000000147 -0.000007835 -0.000009869 0.000000808 -0.000016094 0.000034703 -0.000005809 0.000005459 0.000003009 0.000008287 0.000001389 -0.000004214 0.000020628 0.000167900 -0.000012109 0.000042897 0.000073228 0.000104574 -0.000030402 -0.000050625 -0.000099755 0.000025973 -0.000056359 -0.000082045 0.000005324 0.000051479 0.000060602 0.000007026 0.000016099 0.000062609 -0.000034776 -0.000012061 -0.000023849 0.000000057 0.000006869 -0.000001509 0.000011020 0.000003552 0.000000022 0.000000692 -0.000004787 -0.000000509 0.000011933 0.000005423 0.000001522 0.000005848 -0.000002031 -0.000008837 0.000017056 -0.000001276 -0.000002174 -0.000001650 -0.000002560 -0.000005151 0.000011167 -0.000002672 0.000007174 0.000011239 0.000003299 0.000006092 0.000006266 -0.000008424 0.000008820 0.000011007 0.000002537 -0.000005877 -0.000004298 -0.000017159 -0.000007421 -0.000001487 0.000034791 -0.000004004 -0.000004575 0.000001024 -0.000000173 -0.000011997 -0.000005667 0.000007658 -0.000002738 -0.000004641 -0.000006251 -0.000011227 -0.000000330 -0.000000280 0.000006779 287.65799999999984 AuxInfo=1/0/N:11,12,17,18,15,16,9,10,8,19,14,13,1,6,7,5,3,4,2/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36ClSO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s6s9;s8;s8;s5s6s7;s2;s14;s14;s15;s16;s1s17s18;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s7;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000285203 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.65799999999984 0 1 AuxInfo=1/0/N:11,12,17,18,15,16,9,10,8,19,14,13,1,6,7,5,3,4,2/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36ClSO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s6s9;s8;s8;s5s6s7;s2;s14;s14;s15;s16;s1s17s18;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s7;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2157.inp" -scrdir="/scratch/" chk=000285203-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 000285203 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 35 32 16 16 16 14 14 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 1 1 1 1 34.9688527 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 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 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 (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| 0.000355 0.000081 0.074318 0.028626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.981096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.7678527298 240 548 240 80 80 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 36 36 36 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 0 287.65799999999984 AuxInfo=1/0/N:11,12,17,18,15,16,9,10,8,19,14,13,1,6,7,5,3,4,2/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36ClSO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s6s9;s8;s8;s5s6s7;s2;s14;s14;s15;s16;s1s17s18;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s7;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.444921 0.000000 7.097481 1.627717 0.000000 7.152386 1.614579 2.823948 0.000000 6.696978 3.096072 4.563874 3.285697 0.000000 8.453256 4.071341 4.987458 4.574951 2.345209 0.000000 7.183816 1.844055 2.667407 2.855873 2.339631 2.351868 0.000000 9.757956 7.601218 8.652822 8.045629 4.896473 3.917221 6.024147 0.000000 8.876623 6.187542 7.147718 6.774855 3.757475 2.513095 4.541265 1.556272 0.000000 8.976079 5.336261 6.398712 5.656361 2.874825 1.476261 3.734955 2.614064 1.547403 0.000000 11.238067 8.489531 9.466122 8.825532 5.887542 4.515597 6.820637 1.549074 2.580981 3.184834 0.000000 9.415023 7.769103 9.029390 7.997240 4.777187 4.502731 6.430640 1.548637 2.577910 3.142120 2.555379 0.000000 7.329277 2.847130 4.014070 3.372602 1.267736 1.385456 1.413216 4.814303 3.436502 2.494780 5.647876 5.085628 0.000000 4.562950 1.883568 2.852335 2.867980 3.304952 4.848909 2.947055 7.690277 6.382411 5.866777 8.844570 7.683617 3.532004 0.000000 4.098461 2.807010 3.046515 4.039951 4.504551 5.735533 3.760006 8.449593 7.104695 6.805382 9.654455 8.569152 4.547261 1.404165 0.000000 4.102397 2.843719 4.132877 3.225329 3.046561 5.089620 3.680188 7.436034 6.321422 5.813496 8.666346 7.154348 3.756128 1.403663 2.483437 0.000000 2.783925 4.127915 4.445947 5.196818 5.308114 6.717312 4.981975 8.940315 7.722222 7.614135 10.268899 8.941736 5.552641 2.411703 1.412662 2.856511 0.000000 2.786387 4.150484 5.245574 4.591858 4.147029 6.176980 4.921167 7.993970 7.011835 6.746008 9.350593 7.602857 4.927466 2.407442 2.849858 1.412611 2.474447 0.000000 1.817918 4.627243 5.343613 5.390837 5.132982 6.882782 5.433192 8.710237 7.658508 7.563238 10.107876 8.477711 5.683445 2.745032 2.428931 2.433115 1.410233 1.410782 0.000000 9.780392 8.186756 9.160086 8.782783 5.600824 4.658096 6.610793 1.110539 2.146148 3.523081 2.157167 2.158464 5.501603 8.108855 8.721325 7.879989 9.093073 8.293887 8.875124 0.000000 7.839492 5.790214 6.783045 6.504174 3.403542 2.741260 4.291142 2.187159 1.107832 2.163055 3.525782 2.818588 3.253753 5.689440 6.325306 5.578185 6.811080 6.126911 6.699948 2.442193 0.000000 9.377343 6.449353 7.183276 7.196131 4.439294 2.737694 4.684976 2.182379 1.110282 2.178597 2.791746 3.523228 3.832864 6.763452 7.341865 6.909992 8.021323 7.630393 8.133108 2.455241 1.782267 0.000000 10.059259 6.031465 7.013557 6.210830 3.751928 2.104564 4.412724 2.865463 2.199388 1.105684 2.853986 3.494463 3.284653 6.780364 7.748211 6.766843 8.631345 7.766177 8.614566 3.860944 3.093234 2.560177 0.000000 8.592420 5.269981 6.544039 5.363527 2.413019 2.075748 3.937250 2.900325 2.192803 1.102276 3.622239 2.841496 2.541552 5.653931 6.728040 5.357015 7.456378 6.252231 7.222891 3.864592 2.499902 3.098282 1.787407 0.000000 11.466556 8.252069 9.277946 8.407602 5.649210 4.296233 6.636623 2.211734 2.918542 2.947304 1.106413 2.820447 5.428574 8.773421 9.701458 8.574789 10.409281 9.373009 10.236684 3.096888 3.931564 3.253851 2.325933 3.274345 0.000000 11.628844 8.626871 9.436455 9.090152 6.299011 4.588131 6.862536 2.207228 2.798532 3.485935 1.106574 3.525553 5.845260 9.083318 9.796462 9.069130 10.471757 9.798406 10.452293 2.529394 3.790594 2.552644 3.075617 4.188369 1.790085 0.000000 11.912901 9.515247 10.532508 9.813779 6.807307 5.589578 7.879463 2.197860 3.536922 4.215998 1.105681 2.813076 6.671020 9.783904 10.592268 9.517664 11.128855 10.116552 10.887666 2.478285 4.357188 3.772959 3.890161 4.511072 1.780266 1.787330 0.000000 8.396285 7.350969 8.652489 7.641711 4.378834 4.547842 6.163785 2.205467 2.783345 3.400994 3.524335 1.105817 4.859705 7.024465 7.861474 6.402314 8.106406 6.707251 7.555926 2.538548 2.572847 3.792928 4.038037 2.959342 3.834826 4.383581 3.835049 0.000000 10.153982 8.861054 10.130613 9.058363 5.848099 5.581346 7.535596 2.197919 3.533856 4.187196 2.821848 1.105680 6.190649 8.716723 9.581574 8.123520 9.877060 8.476616 9.344691 2.473271 3.787575 4.354547 4.401363 3.900416 3.185821 3.837502 2.628066 1.788829 0.000000 9.641769 7.498580 8.830817 7.518424 4.453714 4.291648 6.234638 2.209790 2.921238 2.907131 2.811822 1.105954 4.834156 7.577795 8.601621 7.006419 9.074618 7.586225 8.592246 3.096143 3.300374 3.921141 3.101191 2.360376 2.624686 3.834180 3.160645 1.786704 1.781748 0.000000 9.032236 4.329409 4.928811 4.981125 3.246921 1.020844 2.513011 4.363524 2.932282 2.155780 4.763502 5.203147 2.092978 5.293376 6.025905 5.755284 7.090819 6.863235 7.433646 5.014609 3.274844 2.755908 2.453353 2.986940 4.586405 4.597092 5.867398 5.335996 6.241018 5.062412 0.000000 7.940346 2.405674 2.607800 3.457856 3.281878 2.606440 1.027360 6.366688 4.841003 4.079877 7.012228 6.974189 2.168963 3.706042 4.281632 4.613983 5.567517 5.825260 6.197960 6.923079 4.724178 4.757888 4.595247 4.504085 6.836510 6.897041 8.102936 6.812359 8.069577 6.807176 2.343463 0.000000 4.977821 2.898766 2.530864 4.299526 5.062617 5.918992 3.797352 8.864999 7.434767 7.126999 9.983904 9.149755 4.842228 2.175816 1.094515 3.463405 2.194207 3.943780 3.435287 9.124810 6.731167 7.521098 8.002569 7.196063 10.034106 10.011421 10.966111 8.520001 10.187348 9.192091 6.027205 4.060522 0.000000 4.979155 2.966073 4.486015 2.869185 2.491802 4.747173 3.643307 7.061368 6.034754 5.342455 8.209924 6.653910 3.431781 2.176405 3.463549 1.092590 3.948635 2.193030 3.436990 7.629103 5.414319 6.731266 6.224577 4.740955 8.007145 8.694573 9.042614 5.974036 7.617119 6.361774 5.520271 4.641908 4.348930 0.000000 2.912951 4.989176 5.026173 6.145827 6.308470 7.546650 5.796211 9.684422 8.462270 8.466709 11.024452 9.764280 6.455278 3.413356 2.182697 3.949531 1.093156 3.460002 2.180590 9.746237 7.526894 8.670573 9.485507 8.385168 11.232210 11.165194 11.876276 8.917434 10.676986 9.972782 7.833209 6.262055 2.543405 5.041751 0.000000 2.915664 5.022938 6.238220 5.232216 4.522277 6.681448 5.702392 8.091954 7.287121 7.048486 9.471944 7.500788 5.487188 3.408522 3.942852 2.180127 3.459440 1.093121 2.180359 8.391353 6.402548 8.019677 8.058565 6.419099 9.486067 10.026013 10.152287 6.554001 8.285760 7.465477 7.464445 6.660291 5.036861 2.539238 4.354402 0.000000 C12H17ClN2O3S 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 0 287.65799999999984 AuxInfo=1/0/N:11,12,17,18,15,16,9,10,8,19,14,13,1,6,7,5,3,4,2/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36ClSO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s6s9;s8;s8;s5s6s7;s2;s14;s14;s15;s16;s1s17s18;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s7;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3633788 0.1405752 0.1100675 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= 12246 NPrTT= 60479 LenC2= 10049 LenP2D= 30671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.42D-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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1658.65076267840 -1657.93205529278 0.718707385614 -1658.85039956748 -0.918344274700 -1658.74733982060 0.103059746886 -1659.22127286330 -0.473933042708 -1659.34337513556 -0.122102272258 -1659.42857104016 -0.085195904598 -1659.43388765459 -0.005316614425 -1659.43575540228 -0.001867747696 -1659.43611037413 -0.000354971849 -1659.43612859076 -0.000018216627 -1659.43613333968 -0.000004748922 -1659.43613930923 -0.000005969548 -1659.43613954776 -0.000000238528 -1659.43613920639 0.000000341368 -1659.43613965785 -0.000000451459 -1659.43613972664 -0.000000068790 -1659.43613973113 -0.000000004498 -1659.43613973172 -0.000000000586 -1659.43613973179 -0.000000000065 -1659.43613973180 -0.000000000017 -1659.43613973 21 1.653220020433e+03 -7.231068409495e+03 2.256644396601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207083. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.31D+02 5.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.29D+02 2.63D+00. 108 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.61D-01 1.42D-01. 108 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.07D-03 3.20D-03. 72 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.71D-07 3.94D-05. 11 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.83D-11 4.72D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.31D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.086 -25.335 202.173 11.958 12.893 152.223 325.066 -49.229 372.331 39.016 44.388 362.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2494.500S 2018-03-27T12:32:22.000+02:00 -100.72098 -88.32457 -18.78001 -18.77634 -18.74435 -14.05299 -14.04090 -10.04674 -9.99371 -9.97466 -9.95150 -9.94761 -9.94740 -9.94538 -9.94029 -9.91140 -9.90210 -9.88900 -9.88503 -9.19998 -7.91451 -7.02584 -7.01206 -7.01150 -5.93407 -5.93333 -5.93157 -0.99772 -0.96975 -0.89652 -0.86654 -0.83728 -0.83284 -0.79125 -0.73834 -0.71961 -0.71583 -0.67545 -0.64242 -0.61833 -0.59723 -0.59305 -0.56654 -0.55354 -0.53724 -0.50996 -0.49953 -0.47361 -0.45582 -0.44758 -0.43934 -0.42730 -0.41728 -0.41403 -0.40884 -0.40155 -0.38894 -0.38399 -0.37684 -0.37047 -0.36421 -0.35856 -0.34884 -0.34683 -0.33458 -0.31667 -0.31257 -0.29374 -0.28894 -0.28804 -0.28579 -0.27628 -0.26683 -0.26254 -0.25741 -0.25440 -0.24719 -0.24209 -0.22977 -0.22350 -0.10364 -0.08896 -0.07369 -0.03691 -0.03054 -0.02209 -0.00433 0.01739 0.03201 0.06745 0.07174 0.07675 0.08788 0.09534 0.09749 0.11463 0.12302 0.13017 0.13370 0.13474 0.14200 0.14753 0.15142 0.15751 0.16410 0.17430 0.18115 0.18341 0.18948 0.19158 0.20198 0.20348 0.20987 0.21410 0.22864 0.24740 0.25858 0.26717 0.26904 0.27851 0.28083 0.30101 0.30241 0.30742 0.31350 0.31575 0.31741 0.32495 0.33606 0.34408 0.34665 0.34795 0.35382 0.36007 0.37499 0.37828 0.38213 0.38483 0.38809 0.39738 0.40412 0.41336 0.41521 0.43382 0.44039 0.44912 0.46077 0.46544 0.47244 0.48240 0.48774 0.49821 0.50395 0.51985 0.55218 0.56215 0.58224 0.58411 0.59335 0.60919 0.62250 0.63784 0.65017 0.65817 0.67457 0.68501 0.69654 0.70947 0.73283 0.73697 0.75274 0.76538 0.78080 0.78730 0.79800 0.81314 0.83101 0.84912 0.86121 0.88733 0.91041 0.92342 0.93435 0.94441 0.95242 0.95888 0.97770 0.98239 0.99659 1.01995 1.02757 1.03868 1.05031 1.06098 1.06820 1.09122 1.11526 1.12290 1.13976 1.16298 1.19353 1.19898 1.21955 1.26707 1.28682 1.30978 1.31368 1.35440 1.40898 1.42747 1.48182 1.57480 1.69323 5.04392 5.07112 5.12238 5.85739 5.88960 5.89213 7.36742 8.78646 22.23543 22.34540 22.47771 22.48089 22.53659 22.57130 22.59380 22.62286 22.64178 22.65811 22.66492 22.74057 31.43607 31.48580 41.41707 41.44232 41.54618 191.60903 217.68569 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 Cl S O O O N N 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 H H H H -0.031848 1.004563 -0.544906 -0.478583 -0.301329 -0.377169 -0.680935 -0.023669 -0.365162 -0.405852 -0.713447 -0.709662 0.396636 -0.055284 -0.242788 -0.159853 -0.185830 -0.205240 -0.097470 0.204289 0.221453 0.182665 0.233420 0.269126 0.210662 0.210730 0.218938 0.221037 0.212908 0.213571 0.290020 0.339318 0.297540 0.313559 0.268928 0.269662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O O N N C C C C C C C C C C C C -0.031848 1.004563 -0.544906 -0.478583 -0.301329 -0.087149 -0.341617 0.180620 0.038955 0.096693 -0.073116 -0.062145 0.396636 -0.055284 0.054752 0.153707 0.083098 0.064423 -0.097470 0.00000 1.58772644e+00 8.87161625e-01 -1.41157537e+00 2.20085800e+02 -2.53353812e+01 2.02173113e+02 1.19579658e+01 1.28933166e+01 1.52222900e+02 -11.6901 -1.1974 -0.0018 -0.0017 -0.0016 1.7386 11.2777 20.7686 24.6859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6283 20.4974 24.6352 37.3124 46.3772 70.6556 88.1786 95.4338 122.2677 125.0263 147.9183 170.7284 203.5166 210.7448 223.9940 230.6761 251.7990 267.9621 276.4208 299.7746 318.8777 345.7069 360.4134 370.1042 387.4595 393.1943 409.2098 434.3766 489.5543 502.9236 516.9858 551.6648 610.6005 662.3751 693.6081 698.9457 703.0417 721.0255 773.3852 790.4038 812.0024 817.2442 835.1647 907.4441 926.5981 945.1630 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