Gaussian 09 GINC-KIMIK2073 CBGUSER 000207963 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.67049999999983 0 1 AuxInfo=1/0/N:12,17,15,16,13,14,6,11,8,7,10,5,9,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.2/rA:32ClSNN2C3CC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s5;s3;s2s3s4;s8;s1s6;s7;s10;s10;s13;s14;s15s16;s6;s6;s8;s8;s3;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24326.inp" -scrdir="/scratch/" chk=000207963.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 000207963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 11 5 9 8 9 22 7 9 6 7 11 18 19 12 10 20 21 13 14 23 24 25 26 27 15 28 16 29 17 30 17 31 32 1.7969 1.7519 1.7979 1.4906 1.3836 1.0241 1.4175 1.3294 1.4763 1.3713 1.5277 1.1153 1.1136 1.4835 1.5092 1.119 1.1152 1.4024 1.4017 1.1058 1.1055 1.1032 1.0988 1.1012 1.397 1.0931 1.3981 1.0882 1.3991 1.0891 1.3984 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 9 7 2 2 6 5 5 5 11 11 18 4 4 5 3 3 3 10 10 20 2 2 3 8 8 13 1 1 1 6 6 23 7 7 7 25 25 26 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 9 9 22 22 9 6 7 7 11 18 19 18 19 19 5 12 12 10 20 21 20 21 21 3 4 4 13 14 14 6 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 89.7976 118.6924 113.4926 116.0226 111.7171 119.8344 110.0691 130.0953 110.7214 110.1202 111.2861 109.9971 110.1383 104.405 115.7778 117.5116 126.7039 112.1126 109.6132 106.72 110.5878 111.6193 105.9333 118.5416 112.6278 128.4875 119.7904 120.2996 119.9094 108.4956 107.5227 107.6137 112.3513 112.1618 108.4864 111.6217 111.8935 110.9284 107.5212 106.8052 107.832 119.9374 119.8124 120.25 119.9284 120.332 119.7391 120.1504 119.8443 120.0053 120.1435 119.8715 119.9851 119.9309 120.0266 120.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 9 9 9 22 22 22 8 8 22 22 9 9 7 7 2 2 2 7 7 7 2 2 6 6 5 5 5 18 18 18 19 19 19 4 4 4 5 5 5 3 3 20 20 21 21 8 8 14 14 8 8 13 13 10 10 28 28 10 10 29 29 13 13 30 30 14 14 31 31 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 9 9 8 8 8 8 8 8 9 9 9 9 7 7 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 3 4 10 20 21 10 20 21 2 4 2 4 5 12 2 3 11 18 19 11 18 19 4 12 4 12 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 179.833 0.1969 -173.3894 0.4548 87.5951 -35.6162 -149.905 -53.9625 -177.1738 68.5374 -172.8319 14.4327 -32.2163 155.0483 1.1618 -179.7177 -0.9585 172.1293 -83.9026 154.2288 38.9469 95.6506 -26.218 -141.4999 -0.7927 -179.8198 179.6199 0.5929 -176.5759 64.6855 -57.8393 -54.635 -173.3737 64.1016 59.9109 -58.8277 178.6476 18.1785 138.7294 -100.8046 -162.8093 -42.2584 78.2076 -81.5786 98.1327 41.0821 -139.2066 158.7475 -21.5412 179.7496 -0.0514 0.0371 -179.7638 -179.8452 0.4291 -0.1342 -179.8599 0.0553 -179.9764 179.8554 -0.1763 0.1393 -179.8294 179.8666 -0.1021 -0.0505 179.9076 179.9812 -0.0607 -0.047 179.9949 179.9216 -0.0364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48605 LenC2= 8394 LenP2D= 26466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.85D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00105 0.00139 0.00396 0.00488 0.00795 0.01279 0.01498 0.01567 0.01777 0.02081 0.02099 0.02103 0.02106 0.02112 0.02116 0.02131 0.02144 0.02305 0.02452 0.03392 0.04425 0.05137 0.05298 0.05679 0.05749 0.06516 0.07270 0.07512 0.09329 0.09892 0.12700 0.13536 0.15211 0.15734 0.15979 0.16000 0.16004 0.16008 0.16019 0.16037 0.16042 0.16098 0.16390 0.19117 0.21664 0.21925 0.21994 0.22086 0.22220 0.22972 0.23579 0.24193 0.24531 0.24960 0.25106 0.25713 0.26249 0.26693 0.27843 0.29805 0.31768 0.31966 0.32092 0.32210 0.32455 0.33093 0.33122 0.33390 0.33554 0.33685 0.33892 0.34344 0.34507 0.34931 0.34970 0.34996 0.35129 0.35788 0.41678 0.41830 0.41954 0.43902 0.45101 0.45734 0.45846 0.47453 0.49290 0.52027 0.57896 RFO step: Lambda=-5.33517056D-09. 1 2 0.00116675 0.00000055 0.00000019 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.58733 3.47601 3.49792 2.78845 2.59603 1.92616 2.66435 2.50438 2.84748 2.62344 2.91004 2.08736 2.08905 2.84946 2.88110 2.08835 2.09572 2.68151 2.67635 2.07898 2.07839 2.08871 2.08215 2.08801 2.66762 2.07196 2.67249 2.07372 2.67519 2.07088 2.67061 2.07070 2.07058 1.51342 2.13232 2.06489 2.08492 1.96239 2.08592 1.91977 2.27695 1.93735 1.91169 1.94377 1.90457 1.90417 1.86040 2.03202 2.04886 2.20230 1.95907 1.84908 1.92576 1.94167 1.91725 1.86799 2.09549 1.99717 2.19046 2.10503 2.10128 2.07666 1.92181 1.84049 1.84294 1.96207 1.95928 1.92970 1.92538 1.95773 1.92204 1.89181 1.86951 1.89485 2.10290 2.08171 2.09858 2.10549 2.08714 2.09056 2.09791 2.09196 2.09331 2.09533 2.09248 2.09536 2.08807 2.09743 2.09768 3.11280 0.00293 3.12818 -0.00144 2.35932 0.23687 -1.77921 -0.83198 -2.95444 1.31267 3.12028 -0.03471 0.02895 -3.12603 0.00300 -3.14015 -0.00046 -3.12933 -1.37471 2.80420 0.75069 1.72770 -0.37658 -2.43008 -0.00402 3.13929 -3.10932 0.03398 3.14017 1.09363 -1.09516 -1.03453 -3.08107 1.01332 0.99179 -1.05475 3.03965 1.06431 -3.10803 -0.99564 -2.07901 0.03184 2.14422 -0.86148 2.30274 1.20714 -1.91183 -3.01092 0.15329 -3.11542 0.02511 0.00386 -3.13879 3.11224 -0.02896 -0.00709 3.13490 0.00075 3.13860 -3.13977 -0.00192 0.00572 -3.14125 -3.13627 -0.00006 -0.00219 -3.14154 -3.14004 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-0.00025 -0.00012 -0.00005 -0.00011 -0.00005 0.00012 0.00013 0.00012 0.00013 0.00014 0.00013 0.00013 0.00014 0.00012 -0.00001 -0.00003 -0.00005 -0.00007 -0.00009 -0.00011 -0.00002 -0.00004 -0.00005 -0.00006 -0.00008 -0.00009 0.00002 0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 3.58736 3.47589 3.49789 2.78842 2.59606 1.92616 2.66435 2.50439 2.84749 2.62346 2.91003 2.08736 2.08905 2.84945 2.88109 2.08835 2.09573 2.68152 2.67636 2.07898 2.07839 2.08871 2.08216 2.08801 2.66761 2.07197 2.67250 2.07372 2.67520 2.07088 2.67061 2.07070 2.07058 1.51343 2.13229 2.06490 2.08490 1.96237 2.08594 1.91981 2.27690 1.93736 1.91169 1.94375 1.90456 1.90418 1.86039 2.03199 2.04890 2.20229 1.95902 1.84909 1.92583 1.94167 1.91723 1.86797 2.09550 1.99717 2.19044 2.10508 2.10124 2.07665 1.92180 1.84047 1.84294 1.96210 1.95928 1.92969 1.92542 1.95771 1.92206 1.89178 1.86952 1.89483 2.10290 2.08167 2.09861 2.10550 2.08715 2.09054 2.09791 2.09198 2.09329 2.09532 2.09248 2.09537 2.08807 2.09741 2.09771 3.11284 0.00298 3.12815 -0.00142 2.36076 0.23832 -1.77777 -0.83134 -2.95378 1.31332 3.11977 -0.03528 0.02924 -3.12580 0.00314 -3.14007 -0.00055 -3.12936 -1.37497 2.80394 0.75045 1.72744 -0.37684 -2.43034 -0.00413 3.13923 -3.10944 0.03393 3.14029 1.09376 -1.09505 -1.03440 -3.08093 1.01345 0.99192 -1.05461 3.03977 1.06431 -3.10806 -0.99569 -2.07908 0.03174 2.14411 -0.86150 2.30271 1.20710 -1.91188 -3.01100 0.15321 -3.11540 0.02513 0.00390 -3.13876 3.11221 -0.02898 -0.00713 3.13486 0.00074 3.13858 -3.13978 -0.00194 0.00573 -3.14124 -3.13626 -0.00005 -0.00220 -3.14155 -3.14004 0.00379 -0.00101 3.13834 -3.13721 0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.004198 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.417218e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 11 5 9 8 9 22 7 9 6 7 11 18 19 12 10 20 21 13 14 23 24 25 26 27 15 28 16 29 17 30 17 31 32 1.8983 1.8394 1.851 1.4756 1.3738 1.0193 1.4099 1.3253 1.5068 1.3883 1.5399 1.1046 1.1055 1.5079 1.5246 1.1051 1.109 1.419 1.4163 1.1001 1.0998 1.1053 1.1018 1.1049 1.4116 1.0964 1.4142 1.0974 1.4156 1.0959 1.4132 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 8 9 7 2 2 6 5 5 5 11 11 18 4 4 5 3 3 3 10 10 20 2 2 3 8 8 13 1 1 1 6 6 23 7 7 7 25 25 26 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 9 9 22 22 9 6 7 7 11 18 19 18 19 19 5 12 12 10 20 21 20 21 21 3 4 4 13 14 14 6 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 86.7124 122.1727 118.3095 119.4572 112.4367 119.5143 109.995 130.4597 111.0021 109.5316 111.3696 109.1237 109.1007 106.593 116.4262 117.3911 126.1827 112.2464 105.9447 110.3381 111.2493 109.8501 107.0282 120.0629 114.4293 125.5038 120.6095 120.3944 118.9836 110.1117 105.4523 105.5926 112.4184 112.2585 110.5635 110.3163 112.1694 110.1247 108.3926 107.1149 108.5669 120.4873 119.2731 120.2395 120.6356 119.5843 119.78 120.2011 119.8607 119.9378 120.0537 119.8905 120.055 119.6375 120.1741 120.1883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 5 5 9 9 9 22 22 22 8 8 22 22 9 9 7 7 2 2 2 7 7 7 2 2 6 6 5 5 5 18 18 18 19 19 19 4 4 4 5 5 5 3 3 20 20 21 21 8 8 14 14 8 8 13 13 10 10 28 28 10 10 29 29 13 13 30 30 14 14 31 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 9 9 8 8 8 8 8 8 9 9 9 9 7 7 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 3 4 10 20 21 10 20 21 2 4 2 4 5 12 2 3 11 18 19 11 18 19 4 12 4 12 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 178.3501 0.1678 179.2316 -0.0826 135.1794 13.5715 -101.941 -47.669 -169.2769 75.2106 178.7786 -1.9885 1.6587 -179.1084 0.1717 -179.9174 -0.0263 -179.2971 -78.765 160.6687 43.0115 98.9899 -21.5764 -139.2336 -0.2302 179.8678 -178.1512 1.9468 179.9182 62.6602 -62.7483 -59.2744 -176.5325 58.059 56.8254 -60.4326 174.1589 60.9806 -178.0771 -57.0462 -119.1182 1.8241 122.855 -49.3589 131.9374 69.1641 -109.5395 -172.5133 8.7831 -178.5005 1.4386 0.2213 -179.8397 178.3181 -1.6591 -0.4065 179.6163 0.0428 179.8284 -179.8957 -0.1101 0.3278 -179.9803 -179.6951 -0.0032 -0.1254 -179.997 -179.9108 0.2175 -0.0584 179.8132 -179.7498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,6,11,8,7,10,5,9,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.2/rA:32ClSNN2C3CC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s5;s3;s2s3s4;s8;s1s6;s7;s10;s10;s13;s14;s15s16;s6;s6;s8;s8;s3;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.094258 0.000000 7.623143 2.743031 0.000000 6.262271 2.615156 2.443614 0.000000 4.046392 1.751898 3.846219 2.362281 0.000000 2.702670 2.796808 5.255040 3.797768 1.476334 0.000000 5.005137 2.568722 3.619945 1.417494 1.371290 2.582204 0.000000 8.836910 4.129695 1.490624 2.953374 4.939806 6.407252 4.349449 0.000000 6.409704 1.797928 1.383640 1.329398 2.505880 3.953246 2.274016 2.473227 0.000000 9.604263 4.808113 2.488654 3.651825 5.580633 7.010388 4.979211 1.509223 3.271186 0.000000 1.796912 3.497557 5.883776 4.584005 2.471725 1.527692 3.442034 7.079661 4.688268 7.925024 0.000000 5.218330 4.026335 4.902360 2.480506 2.552069 3.209396 1.483527 5.352655 3.638540 5.892311 3.944013 0.000000 9.403411 4.969663 3.248547 3.478219 5.373799 6.732291 4.631607 2.519483 3.492379 1.402447 7.822220 5.313957 0.000000 10.729770 5.758652 3.399855 4.986539 6.756034 8.150649 6.290768 2.525257 4.413174 1.401654 9.064264 7.267097 2.427313 0.000000 10.365267 6.022958 4.497654 4.727935 6.408983 7.665091 5.732237 3.804179 4.735540 2.423646 8.880661 6.310433 1.397020 2.798543 0.000000 11.581028 6.689149 4.609284 5.924900 7.604337 8.935499 7.138351 3.808800 5.450091 2.423778 9.991208 8.022002 2.798492 1.398094 2.421830 0.000000 11.415240 6.805745 5.058917 5.819715 7.454145 8.719460 6.900932 4.308842 5.585202 2.799635 9.909864 7.608381 2.423321 2.423575 1.399073 1.398390 0.000000 2.842737 3.705982 5.950531 4.148635 2.134576 1.115349 2.784095 6.953002 4.587144 7.443433 2.177894 2.897999 6.969026 8.644973 7.812576 9.336584 8.963850 0.000000 2.892503 2.916806 5.567922 4.450255 2.147856 1.113588 3.394003 6.814847 4.362517 7.286467 2.178380 4.148203 7.018562 8.309097 7.832420 9.006321 8.791438 1.761266 0.000000 8.684310 4.407701 2.143373 2.599275 4.844015 6.312156 3.995316 1.119040 2.628272 2.172042 6.925034 4.758204 2.722875 3.360512 4.079106 4.529180 4.816879 6.744208 6.882447 0.000000 9.539278 4.825364 2.102898 3.903519 5.788800 7.234616 5.273699 1.115218 3.314596 2.182134 7.758524 6.289680 3.428764 2.666068 4.586867 4.050531 4.835532 7.859973 7.637398 1.783576 0.000000 7.914021 2.851111 1.024114 3.277709 4.274372 5.577169 4.307826 2.118453 2.051005 2.716237 6.242161 5.675500 3.585836 3.258503 4.640105 4.394343 4.977471 6.349383 5.696568 3.023957 2.493176 0.000000 2.376591 3.247701 5.634026 4.790220 2.801551 2.200331 3.894947 6.936418 4.608598 7.869018 1.105793 4.677513 7.952310 8.910355 9.053270 9.905262 9.971140 3.114663 2.543320 6.903207 7.496410 5.882253 0.000000 2.377635 3.931879 5.947428 4.437562 2.745226 2.197735 3.308413 6.999797 4.757356 7.951009 1.105472 3.548150 7.849420 9.164984 8.984597 10.153075 10.073700 2.572968 3.114720 6.684843 7.648449 6.462228 1.794451 0.000000 6.182476 4.673333 4.964684 2.580378 3.428794 4.251934 2.150321 5.123204 3.882949 5.689861 4.854634 1.103158 5.113532 7.090873 6.148043 7.866742 7.461565 3.993874 5.204316 4.342356 6.011119 5.851055 5.511563 4.309528 0.000000 4.525725 4.448194 5.646319 3.322571 2.819322 3.045370 2.150349 6.208827 4.358381 6.878686 3.430200 1.098835 6.380243 8.248270 7.401447 9.058875 8.687340 2.631622 4.093689 5.599774 7.073884 6.405931 4.284689 2.851395 1.776028 0.000000 5.512699 4.504934 5.463891 3.087457 3.012511 3.466485 2.140198 5.866518 4.197552 6.149779 4.464327 1.101158 5.350552 7.492064 6.143147 8.074143 7.484968 2.888305 4.233064 5.337358 6.885863 6.153079 5.287865 4.241359 1.769723 1.777934 0.000000 8.647322 4.591593 3.256215 2.710478 4.668251 6.004745 3.762902 2.719812 3.096084 2.164686 7.092401 4.286241 1.093052 3.416869 2.164479 3.891538 3.415303 6.140983 6.405555 2.557004 3.764683 3.815797 7.335962 7.044469 4.053993 5.365538 4.311919 0.000000 11.067352 6.021258 3.530406 5.489489 7.192800 8.587843 6.818541 2.736928 4.755824 2.165468 9.369697 7.885084 3.415929 1.088166 3.886694 2.155948 3.407410 9.186726 8.738583 3.671712 2.439033 3.262811 9.096423 9.466878 7.709808 8.804270 8.221395 4.318518 0.000000 10.424543 6.458802 5.275824 5.060373 6.597394 7.745454 5.871601 4.674978 5.272931 3.410149 9.044917 6.244838 2.156853 3.887609 1.089066 3.408978 2.160416 7.741602 7.910639 4.791021 5.540294 5.477952 9.337393 9.147495 6.097028 7.338582 5.900133 2.489641 4.975759 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 0.74381 1.22407 0.97365 1.01214 1.08067 0.92018 1.78804 1.80246 1.79819 0.22850 0.22763 0.22784 0.73638 0.91677 0.86384 0.65420 0.95803 0.87087 0.74103 1.22736 0.97761 1.00705 1.08126 0.85079 1.79411 1.79945 1.80405 0.21100 0.20996 0.20958 0.65103 0.72240 0.77650 0.41325 0.54418 0.72542 1.15921 0.83106 0.82794 0.73542 0.98219 0.96564 1.14438 0.12819 0.10695 0.37546 1.15970 0.83039 0.87712 0.74740 0.98158 1.03571 0.92261 0.16867 0.13717 0.22942 1.17427 0.81400 0.73740 0.58366 0.89860 0.85915 0.87960 0.05323 0.01165 0.23738 1.17423 0.81420 0.72055 0.66785 0.85283 0.94844 0.89031 0.05374 0.21422 0.12935 1.17439 0.81404 0.76508 0.28654 0.82614 0.92207 0.82659 0.06856 -0.13646 0.14485 1.17428 0.81418 0.72598 0.73993 0.82941 0.89509 0.92132 0.10540 0.20871 0.18057 1.17442 0.81419 0.77563 0.43764 0.85512 0.86514 0.84187 0.07138 0.17452 0.18838 1.17437 0.81398 0.75800 0.35327 0.88209 0.82406 0.89612 -0.08724 0.07584 -0.15671 1.17441 0.81411 0.73555 0.75531 0.75136 0.97110 0.89653 0.05396 0.31697 0.13705 1.17415 0.81431 0.72535 0.70263 0.93416 0.89005 0.92861 0.21549 0.18402 0.22400 1.17437 0.81400 0.75442 0.54830 0.91059 0.81847 0.89796 0.17856 0.22688 0.04983 1.17437 0.81404 0.75246 0.53649 0.88901 0.82145 0.91902 0.08256 0.22553 0.21045 1.17439 0.81411 0.75630 0.51117 0.88517 0.81433 0.92119 0.01176 0.18352 0.16146 1.17439 0.81413 0.75621 0.50677 0.90136 0.81944 0.90063 0.15988 0.19842 -0.00539 1.17439 0.81415 0.75614 0.52048 0.89681 0.81206 0.91103 0.11589 0.15028 0.08992 0.50509 0.25000 0.50629 0.24710 0.50177 0.24036 0.51091 0.26084 0.49642 0.20639 0.50936 0.21653 0.50949 0.21770 0.50644 0.23855 0.51176 0.26420 0.50965 0.25092 0.51302 0.20967 0.52029 0.24166 0.51917 0.24914 0.51957 0.25024 0.51925 0.24705 -2.9388 0.3297 -0.4053 2.9848 -126.1888 -113.0593 -110.2587 -9.5726 -0.8073 -5.2012 -9.6865 3.4430 6.2436 -9.5726 -0.8073 -5.2012 -397.5352 -49.2244 36.6906 -64.2736 -21.0015 -4.5589 -87.0068 -17.3534 7.6692 6.3924 -10351.4257 -806.7109 -761.3143 -544.2611 -463.7979 -218.4962 73.2468 -223.4439 71.3395 -1699.1937 -1602.6606 -254.8139 -24.6963 -62.9353 -68.1454 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 0 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,6,11,8,7,10,5,9,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.2/rA:32ClSNN2C3CC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s5;s3;s2s3s4;s8;s1s6;s7;s10;s10;s13;s14;s15s16;s6;s6;s8;s8;s3;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.225677 0.000000 7.812018 2.803780 0.000000 6.438267 2.685446 2.399621 0.000000 4.199923 1.839425 3.882702 2.378512 0.000000 2.825844 2.895665 5.333679 3.842309 1.506819 0.000000 5.212091 2.656521 3.597992 1.409912 1.388262 2.629192 0.000000 8.998466 4.201826 1.475585 2.934339 4.975923 6.477127 4.330454 0.000000 6.561929 1.851017 1.373762 1.325260 2.533622 4.013409 2.273860 2.494659 0.000000 10.218622 5.188679 2.491028 4.196308 6.129638 7.608156 5.557392 1.524613 3.663802 0.000000 1.898331 3.538793 5.974677 4.637580 2.511005 1.539928 3.523671 7.129494 4.730094 8.390739 0.000000 5.470501 4.138803 4.883175 2.493525 2.583132 3.257258 1.507869 5.322216 3.658136 6.537619 4.062727 0.000000 10.296635 5.249091 3.009396 4.507125 6.183956 7.584162 5.720047 2.557567 3.959618 1.418994 8.566533 6.707076 0.000000 11.458811 6.431990 3.664240 5.439609 7.433679 8.920233 6.833423 2.552490 4.921499 1.416265 9.603346 7.760502 2.442737 0.000000 11.579755 6.516104 4.362664 5.899693 7.506914 8.862856 7.079518 3.856133 5.346011 2.457404 9.890944 8.026119 1.411645 2.821547 0.000000 12.628510 7.506248 4.841725 6.642494 8.569586 10.033980 8.009241 3.855822 6.096659 2.459085 10.805424 8.927801 2.824626 1.414221 2.445391 0.000000 12.686805 7.545628 5.126693 6.839762 8.604826 10.011763 8.119001 4.368041 6.276456 2.843690 10.937767 9.048070 2.450985 2.449305 1.415647 1.413228 0.000000 2.981850 3.812094 5.995746 4.173585 2.145582 1.104583 2.804625 6.997152 4.633640 8.123880 2.169330 2.904280 8.052712 9.458626 9.319180 10.561413 10.502491 0.000000 2.959052 3.023406 5.664900 4.494012 2.169454 1.105479 3.423683 6.917050 4.438507 7.901455 2.169697 4.167725 7.718149 9.240512 8.910879 10.261952 10.118093 1.771893 0.000000 8.813229 4.369759 2.072327 2.431793 4.728178 6.226169 3.822457 1.105109 2.526351 2.183343 6.966843 4.573778 2.944084 3.220775 4.250588 4.448930 4.866110 6.585276 6.763057 0.000000 9.327260 4.734344 2.131844 3.501134 5.511342 6.986648 4.858956 1.109006 3.107249 2.168547 7.431421 5.790983 3.462599 2.629514 4.624281 4.041018 4.858365 7.543234 7.512162 1.780157 0.000000 8.039222 2.892146 1.019279 3.295554 4.349053 5.693143 4.342764 2.154717 2.074454 2.742845 6.255741 5.725083 3.159822 3.755494 4.354135 4.808577 5.058007 6.476461 5.878403 2.987853 2.628011 0.000000 2.434514 3.234407 5.722958 4.818700 2.818995 2.207689 3.951296 6.971825 4.623712 8.203020 1.100149 4.775830 8.430316 9.355191 9.733802 10.549283 10.722522 3.103387 2.542673 6.979595 7.206502 5.842860 0.000000 2.436331 4.016357 6.086527 4.542259 2.817182 2.205467 3.439191 7.084031 4.842921 8.450438 1.099834 3.715724 8.767721 9.605735 10.139096 10.875657 11.118701 2.525118 3.101168 6.833805 7.274031 6.484300 1.808304 0.000000 5.896859 4.701000 5.123061 2.799213 3.288006 3.986147 2.157006 5.378378 4.015613 6.699488 4.456843 1.105297 7.078011 7.799551 8.422080 9.039224 9.318128 3.701299 4.996593 4.594215 5.652855 6.009175 5.119102 3.856899 0.000000 4.737203 4.528651 5.756959 3.431935 2.745255 2.863136 2.177510 6.334930 4.450511 7.540472 3.626527 1.101829 7.633525 8.795802 8.936312 9.950302 10.016224 2.201264 3.775876 5.637061 6.809491 6.520018 4.522978 3.300290 1.790038 0.000000 6.374068 4.706842 5.089610 2.768622 3.305211 4.039191 2.154302 5.338955 3.995709 6.385300 5.042878 1.104928 6.422074 7.613157 7.657722 8.683093 8.706126 3.591578 4.800372 4.461815 5.924532 5.986989 5.754572 4.783488 1.778022 1.791700 0.000000 9.461735 4.544695 2.784275 3.917051 5.371142 6.710679 4.978635 2.754645 3.407684 2.176520 7.797920 5.980744 1.096436 3.434574 2.180340 3.921056 3.445692 7.140434 6.788981 2.936917 3.818017 3.027892 7.727744 8.065379 6.487133 6.835023 5.679163 0.000000 11.600121 6.727723 3.944276 5.647600 7.692103 9.181842 7.050293 2.753347 5.181409 2.178210 9.714953 7.934307 3.437999 1.097363 3.918900 2.178488 3.441869 9.738288 9.594107 3.421652 2.366320 4.063995 9.435782 9.618604 7.827339 8.986699 7.877730 4.341398 0.000000 11.806643 6.865874 5.047976 6.410082 7.811862 9.076998 7.463038 4.731881 5.876673 3.448196 10.209940 8.383748 2.175800 3.917406 1.095863 3.438991 2.180232 9.490132 9.017709 5.032563 5.592983 5.011979 10.089277 10.541541 8.893432 9.222727 7.946486 2.509453 5.014761 0.000000 13.580940 8.471470 5.769560 7.591075 9.557541 11.030565 8.977855 4.729588 7.054665 3.449039 11.739422 9.871165 3.920384 2.178361 3.440077 1.095769 2.179236 11.572083 11.282855 5.327768 4.719774 5.699175 11.450523 11.771619 9.911031 10.912096 9.639626 5.016809 2.505321 4.346787 0.000000 13.676437 8.532971 6.191394 7.895377 9.612798 10.993738 9.150371 5.463719 7.328962 3.939393 11.954605 10.062635 3.443931 3.443262 2.182637 2.180610 1.095703 11.475270 11.048661 5.939924 5.933333 6.070894 11.732610 12.167797 10.358754 11.017454 9.674971 4.351460 4.347720 2.513285 2.512992 0.000000 1.2748275 0.1137979 0.1108592 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= 197 198 198 198 198 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48605 LenC2= 8133 LenP2D= 25464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.02D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1470.67668393590 -1470.60094207439 0.075741861506 -1470.84263739842 -0.241695324023 -1470.92652837029 -0.083890971868 -1470.99304689623 -0.066518525946 -1470.99710344636 -0.004056550123 -1470.99739860279 -0.000295156432 -1470.99766530027 -0.000266697483 -1470.99767601339 -0.000010713121 -1470.99789719617 -0.000221182778 -1470.99789651048 0.000000685688 -1470.99789763921 -0.000001128734 -1470.99789777628 -0.000000137061 -1470.99789782008 -0.000000043808 -1470.99789782366 -0.000000003572 -1470.99789782371 -0.000000000050 -1470.99789782371 0.000000000001 -1470.99789782 17 1.466248699033e+03 -6.119482102346e+03 1.854417640436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15620138e+00 1.29702610e-01 -1.59453881e-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 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033985334 0.006186230 0.012996415 -0.004062188 0.041313645 -0.011315335 -0.005838582 -0.010924278 0.005730373 -0.003083973 -0.002453294 -0.002704961 0.001128750 -0.009082899 0.006860166 0.004817797 0.000201517 0.016603502 -0.018220287 -0.008090613 -0.009781367 0.003358179 -0.008045493 -0.015895702 0.003599218 -0.004619741 -0.001600936 0.005605569 -0.002712937 -0.010097014 -0.016979975 -0.003970088 -0.016910119 0.004401706 -0.013209806 0.005796405 0.007218701 -0.006684106 0.004963359 -0.001897903 0.002573992 -0.003470023 0.001914245 -0.004153947 0.009031532 -0.009005100 0.006764292 -0.001528576 -0.007726545 0.001242696 0.007446711 0.000078370 0.001657505 -0.006363346 0.001733382 -0.002648658 -0.004000719 0.002257141 0.011944374 0.002501296 0.000090991 0.000517817 0.005902020 0.002231160 0.001095824 -0.002514336 -0.001488221 -0.001808853 0.002506674 -0.001719868 0.001846357 0.002267438 -0.000977882 0.003136892 -0.001467674 0.003969884 -0.000662563 0.000991443 0.000715977 -0.001401745 0.004280883 0.001765107 -0.000784491 -0.001109737 -0.000288729 0.001960550 -0.006005395 0.000350462 -0.002201381 0.004073394 -0.004246456 0.002573129 -0.000627421 -0.003686266 0.000440073 0.003441049 0.041313645 0.008306412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1471.01306424730 -1471.01307695974 -0.000012712439 -1471.01307689361 0.000000066133 -1471.01307699540 -0.000000101794 -1471.01307700583 -0.000000010426 -1471.01307700785 -0.000000002025 -1471.01307700790 -0.000000000050 -1471.01307700795 -0.000000000044 -1471.01307701 8 1.465518429443e+03 -6.027690279453e+03 1.808927578673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.679501 -88.112714 -14.038425 -13.991149 -9.997822 -9.954735 -9.945699 -9.942091 -9.933861 -9.924580 -9.923412 -9.914606 -9.914125 -9.913980 -9.913501 -9.911858 -9.896447 -9.158184 -7.714198 -6.983743 -6.970452 -6.970241 -5.736246 -5.732240 -5.724881 -0.904901 -0.848210 -0.784196 -0.770900 -0.732837 -0.715981 -0.692812 -0.681677 -0.670983 -0.636434 -0.600780 -0.574598 -0.554421 -0.541803 -0.537376 -0.489788 -0.477839 -0.461716 -0.439790 -0.423048 -0.420793 -0.405843 -0.396413 -0.394199 -0.382752 -0.379835 -0.376761 -0.369440 -0.364413 -0.352312 -0.345215 -0.337330 -0.329856 -0.326366 -0.311391 -0.306801 -0.306247 -0.263494 -0.248211 -0.246361 -0.238059 -0.234546 -0.232489 -0.220784 -0.175534 -0.048813 -0.047453 -0.041146 -0.028882 -0.014478 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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 H 1S 2S 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|19 H 1S|2S|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 0.74382 1.22405 0.97391 1.01236 1.08031 0.92824 1.78459 1.80240 1.80052 0.22922 0.22794 0.22805 0.68677 0.91235 0.88873 0.63186 0.97893 0.94754 0.74106 1.22731 0.97834 1.00693 1.08295 0.86336 1.79171 1.79710 1.80644 0.21160 0.21071 0.20980 0.61618 0.68671 0.79906 0.38734 0.54549 0.84849 1.15907 0.83126 0.81512 0.71310 0.96515 0.97889 1.18413 0.11184 0.14361 0.42882 1.15967 0.83044 0.87658 0.73124 0.97900 1.01944 0.95381 0.11966 0.10340 0.30704 1.17442 0.81401 0.73480 0.61338 0.86686 0.81359 0.88507 0.03842 -0.00664 0.29278 1.17425 0.81421 0.72333 0.66031 0.84684 0.94565 0.88899 0.07930 0.20717 0.11485 1.17443 0.81407 0.76563 0.32219 0.82917 0.91700 0.80928 0.02989 -0.14822 0.18813 1.17427 0.81418 0.72841 0.70769 0.83268 0.89361 0.92818 0.07342 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.081581 0.189419 -0.330981 -0.080289 -0.226679 -0.454897 0.298445 -0.515500 -0.154989 0.464023 -0.564209 -0.763403 -0.373517 -0.442704 -0.224172 -0.217193 -0.239918 0.236004 0.246565 0.273404 0.225710 0.314174 0.270758 0.272015 0.243311 0.218443 0.244314 0.252149 0.233421 0.228563 0.228305 0.231008 0.00000 -1.52591247e+00 4.19988823e-02 -3.01831419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8785 0.1068 -0.7672 3.9551 -129.3858 -115.7479 -109.6930 -9.9970 -0.0898 -1.0668 -11.1102 2.5276 8.5826 -9.9970 -0.0898 -1.0668 -505.1744 -58.9547 6.7247 -54.6514 -55.5028 -9.5360 -92.5230 -17.2283 0.9497 -4.9744 -12564.1549 -819.4853 -504.7126 -542.3224 -188.3816 -154.9759 -39.4620 -127.1978 -20.6643 -2119.8786 -1856.9159 -233.2678 -0.8109 -39.9117 -53.9138 0 -1471.013077 8.937E-9 8.663E-6 -8.2601809,1.8792433,6.3809376,-7.4325208,-0.0667806,-0.7931074 C01 [X(C13H15Cl1N2S1)] -1.5259125 0.0419989 -0.3018314 @ -0.000000122 0.000002989 0.000004383 0.000007575 -0.000025781 -0.000002000 -0.000028503 -0.000008026 0.000002365 -0.000002760 -0.000004176 0.000011277 -0.000020464 0.000045391 -0.000004237 0.000007415 -0.000008378 0.000011035 -0.000001160 -0.000021767 -0.000005525 0.000012596 -0.000000149 -0.000016078 0.000025468 0.000014522 0.000001459 0.000008238 -0.000002330 0.000005300 0.000000517 0.000003031 0.000002837 -0.000003693 0.000003082 -0.000003078 -0.000011598 -0.000000340 0.000005223 0.000003255 0.000001375 -0.000003922 0.000008539 -0.000004206 -0.000002179 -0.000006364 -0.000000404 0.000001423 -0.000005361 -0.000002890 -0.000009899 -0.000001254 0.000001438 -0.000001233 -0.000002940 0.000000627 0.000003110 0.000001349 0.000005230 0.000002667 -0.000001990 -0.000000320 -0.000000468 0.000002683 0.000003429 0.000004018 0.000001711 0.000003034 0.000003311 -0.000001587 0.000002614 0.000002517 0.000003816 0.000001551 -0.000001190 0.000002760 0.000000499 0.000000121 0.000002552 0.000000298 -0.000000239 0.000002471 -0.000002141 -0.000003243 0.000000403 -0.000000087 -0.000004212 -0.000003881 -0.000003361 -0.000000229 0.000000689 -0.000001609 -0.000004560 -0.000000361 -0.000003144 0.000001248 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,6,11,8,7,10,5,9,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.2/rA:32ClSNN2C3CC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s5;s3;s2s3s4;s8;s1s6;s7;s10;s10;s13;s14;s15s16;s6;s6;s8;s8;s3;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000207963 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.67049999999983 0 1 AuxInfo=1/0/N:12,17,15,16,13,14,6,11,8,7,10,5,9,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.2/rA:32ClSNN2C3CC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s5;s3;s2s3s4;s8;s1s6;s7;s10;s10;s13;s14;s15s16;s6;s6;s8;s8;s3;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25374.inp" -scrdir="/scratch/" chk=000207963-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000038 0.105365 0.030589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.232343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.2311443145 216 492 216 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,6,11,8,7,10,5,9,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.2/rA:32ClSNN2C3CC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s5;s3;s2s3s4;s8;s1s6;s7;s10;s10;s13;s14;s15s16;s6;s6;s8;s8;s3;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.225677 0.000000 7.812019 2.803780 0.000000 6.438267 2.685446 2.399622 0.000000 4.199924 1.839425 3.882701 2.378511 0.000000 2.825845 2.895664 5.333679 3.842309 1.506820 0.000000 5.212091 2.656522 3.597993 1.409912 1.388262 2.629192 0.000000 8.998466 4.201826 1.475585 2.934339 4.975923 6.477127 4.330454 0.000000 6.561930 1.851018 1.373762 1.325261 2.533621 4.013409 2.273861 2.494659 0.000000 10.218622 5.188680 2.491028 4.196308 6.129638 7.608157 5.557393 1.524613 3.663802 0.000000 1.898331 3.538793 5.974677 4.637580 2.511006 1.539928 3.523671 7.129494 4.730095 8.390740 0.000000 5.470501 4.138802 4.883175 2.493524 2.583131 3.257258 1.507868 5.322216 3.658136 6.537619 4.062728 0.000000 10.296635 5.249091 3.009396 4.507125 6.183955 7.584162 5.720048 2.557567 3.959617 1.418995 8.566533 6.707076 0.000000 11.458811 6.431990 3.664240 5.439610 7.433679 8.920233 6.833423 2.552490 4.921498 1.416265 9.603347 7.760502 2.442738 0.000000 11.579756 6.516104 4.362664 5.899693 7.506913 8.862856 7.079518 3.856133 5.346011 2.457405 9.890944 8.026119 1.411645 2.821547 0.000000 12.628510 7.506248 4.841724 6.642494 8.569586 10.033980 8.009242 3.855821 6.096658 2.459085 10.805425 8.927800 2.824626 1.414220 2.445392 0.000000 12.686805 7.545628 5.126693 6.839763 8.604826 10.011764 8.119002 4.368041 6.276456 2.843690 10.937768 9.048070 2.450985 2.449306 1.415648 1.413228 0.000000 2.981851 3.812095 5.995747 4.173585 2.145582 1.104584 2.804624 6.997152 4.633640 8.123881 2.169331 2.904280 8.052712 9.458626 9.319180 10.561413 10.502492 0.000000 2.959053 3.023405 5.664900 4.494012 2.169454 1.105478 3.423682 6.917050 4.438506 7.901456 2.169696 4.167725 7.718148 9.240512 8.910879 10.261952 10.118093 1.771893 0.000000 8.813229 4.369759 2.072328 2.431793 4.728178 6.226169 3.822458 1.105109 2.526351 2.183344 6.966843 4.573778 2.944085 3.220776 4.250589 4.448930 4.866111 6.585276 6.763056 0.000000 9.327260 4.734344 2.131843 3.501134 5.511342 6.986648 4.858956 1.109006 3.107249 2.168547 7.431421 5.790982 3.462600 2.629514 4.624281 4.041017 4.858366 7.543234 7.512161 1.780157 0.000000 8.039222 2.892146 1.019279 3.295554 4.349052 5.693143 4.342764 2.154718 2.074454 2.742845 6.255741 5.725083 3.159821 3.755494 4.354135 4.808577 5.058007 6.476461 5.878402 2.987854 2.628011 0.000000 2.434514 3.234407 5.722958 4.818700 2.818996 2.207689 3.951295 6.971826 4.623712 8.203021 1.100148 4.775830 8.430316 9.355192 9.733802 10.549283 10.722523 3.103388 2.542673 6.979595 7.206502 5.842860 0.000000 2.436331 4.016356 6.086527 4.542259 2.817182 2.205467 3.439191 7.084031 4.842921 8.450438 1.099835 3.715724 8.767720 9.605735 10.139096 10.875656 11.118701 2.525119 3.101168 6.833804 7.274031 6.484299 1.808303 0.000000 5.896859 4.701000 5.123061 2.799213 3.288006 3.986147 2.157006 5.378379 4.015614 6.699489 4.456843 1.105297 7.078012 7.799551 8.422080 9.039224 9.318128 3.701299 4.996593 4.594215 5.652855 6.009175 5.119102 3.856899 0.000000 4.737203 4.528651 5.756959 3.431935 2.745254 2.863136 2.177510 6.334930 4.450511 7.540473 3.626527 1.101829 7.633525 8.795802 8.936312 9.950301 10.016224 2.201264 3.775875 5.637061 6.809490 6.520017 4.522978 3.300290 1.790037 0.000000 6.374069 4.706843 5.089611 2.768621 3.305211 4.039191 2.154302 5.338956 3.995709 6.385301 5.042879 1.104928 6.422075 7.613157 7.657722 8.683093 8.706126 3.591578 4.800372 4.461814 5.924532 5.986989 5.754572 4.783488 1.778021 1.791700 0.000000 9.461736 4.544695 2.784275 3.917052 5.371142 6.710680 4.978636 2.754645 3.407684 2.176521 7.797920 5.980744 1.096435 3.434575 2.180340 3.921056 3.445693 7.140434 6.788980 2.936918 3.818018 3.027892 7.727744 8.065379 6.487133 6.835023 5.679163 0.000000 11.600122 6.727723 3.944276 5.647600 7.692103 9.181842 7.050293 2.753347 5.181409 2.178210 9.714953 7.934306 3.437999 1.097363 3.918900 2.178487 3.441869 9.738288 9.594107 3.421652 2.366320 4.063995 9.435782 9.618603 7.827339 8.986699 7.877730 4.341398 0.000000 11.806644 6.865874 5.047976 6.410083 7.811862 9.076998 7.463038 4.731880 5.876673 3.448196 10.209941 8.383748 2.175800 3.917406 1.095862 3.438990 2.180232 9.490132 9.017708 5.032563 5.592983 5.011979 10.089277 10.541541 8.893432 9.222727 7.946486 2.509452 5.014760 0.000000 13.580940 8.471470 5.769560 7.591075 9.557541 11.030565 8.977855 4.729588 7.054665 3.449039 11.739423 9.871164 3.920384 2.178361 3.440078 1.095769 2.179236 11.572084 11.282855 5.327769 4.719775 5.699175 11.450523 11.771618 9.911031 10.912095 9.639626 5.016809 2.505321 4.346786 0.000000 13.676438 8.532972 6.191394 7.895377 9.612797 10.993738 9.150372 5.463718 7.328962 3.939393 11.954606 10.062634 3.443931 3.443263 2.182637 2.180611 1.095702 11.475270 11.048660 5.939924 5.933333 6.070894 11.732610 12.167797 10.358754 11.017454 9.674971 4.351460 4.347720 2.513284 2.512992 0.000000 C13H15ClN2S 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 0 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,6,11,8,7,10,5,9,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.2/rA:32ClSNN2C3CC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s5;s3;s2s3s4;s8;s1s6;s7;s10;s10;s13;s14;s15s16;s6;s6;s8;s8;s3;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2748274 0.1137979 0.1108592 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= 9870 NPrTT= 48605 LenC2= 8133 LenP2D= 25464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.02D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1470.70443652497 -1470.55228850146 0.152148023506 -1470.85173901614 -0.299450514681 -1470.90135531449 -0.049616298350 -1471.00599159638 -0.104636281886 -1471.01129985797 -0.005308261587 -1471.01237232195 -0.001072463980 -1471.01283778539 -0.000465463439 -1471.01285796914 -0.000020183748 -1471.01300924540 -0.000151276262 -1471.01300773896 0.000001506437 -1471.01300987923 -0.000002140270 -1471.01300983553 0.000000043695 -1471.01300990910 -0.000000073564 -1471.01300991375 -0.000000004655 -1471.01300991383 -0.000000000073 -1471.01300991384 -0.000000000010 -1471.01300991385 -0.000000000013 -1471.01300991 18 1.465518886654e+03 -6.027691219574e+03 1.808928178692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753441. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 5.07D+02 1.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 1.27D+02 2.37D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 4.91D-01 8.31D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 2.98D-04 1.95D-03. 71 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 4.26D-08 3.01D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 5.40D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 1.07D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.537 -2.568 137.629 -16.305 -7.516 132.458 458.882 6.398 278.998 -47.775 -22.708 250.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1726.200S 2017-11-10T16:36:26.000+01:00 -100.67950 -88.11270 -14.03842 -13.99114 -9.99780 -9.95473 -9.94570 -9.94208 -9.93385 -9.92457 -9.92341 -9.91460 -9.91412 -9.91398 -9.91349 -9.91185 -9.89645 -9.15818 -7.71418 -6.98374 -6.97045 -6.97024 -5.73623 -5.73223 -5.72486 -0.90490 -0.84821 -0.78419 -0.77090 -0.73283 -0.71598 -0.69281 -0.68168 -0.67098 -0.63643 -0.60078 -0.57460 -0.55442 -0.54180 -0.53737 -0.48978 -0.47783 -0.46171 -0.43979 -0.42305 -0.42079 -0.40584 -0.39641 -0.39419 -0.38275 -0.37983 -0.37676 -0.36944 -0.36441 -0.35231 -0.34521 -0.33733 -0.32985 -0.32635 -0.31139 -0.30680 -0.30624 -0.26349 -0.24821 -0.24636 -0.23806 -0.23455 -0.23248 -0.22078 -0.17553 -0.04881 -0.04745 -0.04114 -0.02887 -0.01447 0.02590 0.03400 0.06918 0.08502 0.08792 0.09156 0.09432 0.10238 0.12050 0.12478 0.12840 0.13993 0.14230 0.14504 0.15139 0.15564 0.16188 0.16499 0.17261 0.17731 0.18408 0.19189 0.20923 0.21155 0.22013 0.23530 0.24234 0.24785 0.25352 0.26210 0.26589 0.27077 0.27770 0.28545 0.28704 0.30010 0.31128 0.32217 0.32269 0.33024 0.33971 0.34825 0.35117 0.35805 0.36660 0.37043 0.37869 0.38470 0.38977 0.39123 0.40193 0.40658 0.41530 0.41790 0.42133 0.44309 0.44480 0.45730 0.46303 0.47687 0.47913 0.48714 0.49976 0.51253 0.52875 0.55384 0.56105 0.57785 0.59354 0.59722 0.61077 0.61902 0.62599 0.64862 0.66453 0.67885 0.69717 0.70152 0.71641 0.73043 0.73534 0.74011 0.79363 0.81804 0.84136 0.86833 0.87732 0.89602 0.90617 0.90663 0.91073 0.94149 0.95540 0.96499 0.98460 1.00636 1.02024 1.04280 1.04789 1.07300 1.09682 1.10349 1.11024 1.12133 1.13456 1.15252 1.18570 1.20140 1.24402 1.25899 1.29106 1.32682 1.37340 1.42448 1.46835 1.51679 5.10086 5.11945 5.22227 5.91167 5.91346 5.93078 7.46282 8.67838 22.30294 22.37327 22.44525 22.52101 22.52829 22.54771 22.60887 22.62022 22.63832 22.64904 22.67637 22.71697 22.76751 31.49015 31.54886 191.72944 217.55435 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.081586 0.189166 -0.331061 -0.080564 -0.226631 -0.454825 0.298506 -0.515462 -0.154501 0.464208 -0.564237 -0.763410 -0.373619 -0.442826 -0.224219 -0.217164 -0.239903 0.235973 0.246547 0.273375 0.225703 0.314184 0.270761 0.272002 0.243315 0.218450 0.244318 0.252147 0.233461 0.228580 0.228305 0.231005 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 Cl S N N C C C C C C C C C C C C C -0.081586 0.189166 -0.016877 -0.080564 -0.226631 0.027695 0.298506 -0.016384 -0.154501 0.464208 -0.021474 -0.057327 -0.121473 -0.209365 0.004361 0.011142 -0.008898 0.00000 1.53187248e+00 -2.66884142e-02 -2.72168312e-01 2.91536827e+02 -2.56751167e+00 1.37628715e+02 -1.63047743e+01 -7.51622357e+00 1.32457544e+02 -13.2996 -8.6916 -3.6876 -2.6152 -0.0007 -0.0005 0.0019 19.8758 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