Gaussian 09 GINC-KIMIK2029 CBGUSER 000247611 EM64L-G09RevD.01 25-Jan-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 335.1216999999998 0 1 AuxInfo=1/0/N:20,19,16,17,12,13,10,15,14,9,11,18,21,1,2,7,8,5,6,4,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.1,19.1/rA:33ClClSOO1O1N2N2C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;;;s3;s4;s10;s9;s9;s7s11;;s12s15;s13s15;s1s8s11;s14;s15;s2s7s8;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30139.inp" -scrdir="/scratch/" chk=000247611.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247611 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 17 19 19 19 20 20 20 18 21 4 5 6 9 10 14 21 18 21 12 13 11 22 23 14 18 16 24 17 25 19 16 17 20 26 27 28 29 30 31 32 33 1.7096 1.7115 1.7075 1.4334 1.4514 1.7096 1.4291 1.3702 1.3624 1.3592 1.3688 1.4024 1.4008 1.5018 1.1085 1.1128 1.4187 1.4085 1.3916 1.0972 1.394 1.0957 1.4825 1.4084 1.4062 1.4896 1.0896 1.0893 1.1038 1.0996 1.1157 1.099 1.1039 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 14 18 3 3 12 4 4 4 11 11 22 10 10 14 9 9 16 9 9 17 7 7 11 16 16 17 12 12 15 13 13 15 1 1 8 14 14 14 28 28 29 15 15 15 31 31 32 2 2 7 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 5 6 9 6 9 9 10 21 21 12 13 13 11 22 23 22 23 23 14 18 18 16 24 24 17 25 25 11 19 19 17 20 20 15 26 26 15 27 27 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 7 8 8 103.6445 104.9586 101.764 121.4187 112.2673 110.3158 117.7597 117.7717 115.5837 120.0154 120.2495 119.7159 110.1668 109.7141 102.6547 113.0159 111.6265 109.1604 123.171 119.7328 117.08 120.3201 119.9825 119.6969 120.2197 120.2053 119.5747 120.4595 116.5347 122.9962 119.4495 120.1518 120.3918 120.1012 119.9354 119.9629 120.1752 119.822 120.0007 117.0137 119.6825 123.2998 112.5658 112.2054 111.0458 106.9132 106.7342 107.0319 112.87 110.3473 112.7057 106.7813 106.9881 106.7787 117.3547 116.8394 125.805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 4 4 5 5 6 6 3 3 3 21 21 14 14 21 21 18 18 3 3 13 13 3 3 12 12 4 4 22 22 23 23 10 10 18 18 10 10 14 14 9 9 24 24 9 9 25 25 7 7 7 11 11 11 17 17 20 20 16 16 20 20 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 9 9 9 9 9 9 10 10 10 14 14 21 21 18 18 21 21 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 10 10 10 12 13 12 13 12 13 11 22 23 11 19 2 8 1 11 2 7 16 24 16 24 17 25 17 25 14 18 14 18 14 18 7 19 7 19 1 8 1 8 15 26 15 26 15 27 15 27 28 29 30 28 29 30 12 26 12 26 13 27 13 27 31 32 33 31 32 33 147.7309 19.4076 -95.599 108.4016 -70.0 -141.3771 40.2214 -2.5911 179.0073 72.7122 -52.3216 -168.2843 0.1074 179.0127 -179.7592 -0.128 -179.1419 0.1321 179.6422 0.0093 -177.0026 2.7353 1.4076 -178.8546 177.1725 -2.6311 -1.2339 178.9625 -118.4277 60.0645 4.6965 -176.8113 128.2025 -53.3054 178.5489 -0.2833 0.0194 -178.8128 0.5266 -178.7289 179.1091 -0.1464 -0.4311 179.3159 179.8303 -0.4227 0.0867 -179.376 179.8915 0.4288 -4.2537 116.4043 -123.8568 174.6212 -64.7208 55.0181 -0.7158 179.5372 178.3329 -1.4141 0.888 -179.6503 -178.1584 1.3034 153.6639 -86.954 32.316 -27.2964 92.0856 -148.6443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 13203 NPrTT= 65454 LenC2= 11674 LenP2D= 36506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.92D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00372 0.00922 0.01050 0.01309 0.01437 0.01558 0.01623 0.01785 0.01870 0.01964 0.02032 0.02074 0.02093 0.02117 0.02127 0.02143 0.02158 0.02349 0.02484 0.03212 0.06457 0.07032 0.07163 0.07361 0.07375 0.07595 0.08066 0.10943 0.12027 0.12341 0.14405 0.15414 0.15905 0.15972 0.15992 0.16000 0.16000 0.16002 0.16009 0.16126 0.16231 0.16604 0.19077 0.19798 0.21989 0.22371 0.23098 0.23543 0.24338 0.24901 0.24993 0.25000 0.25018 0.25041 0.25193 0.25247 0.26345 0.28095 0.28785 0.31702 0.32098 0.32306 0.32696 0.32918 0.33265 0.33311 0.33707 0.33769 0.33801 0.33942 0.34036 0.34167 0.34675 0.34860 0.34899 0.36509 0.37889 0.41069 0.41293 0.41843 0.43835 0.44842 0.45736 0.45976 0.47588 0.49236 0.49700 0.51357 0.52682 0.57479 0.63867 0.99590 RFO step: Lambda=-3.10593623D-07. 1 2 3 0.00262943 0.00000482 0.00000000 0.00000175 0.00000013 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.42911 3.42060 3.59345 3.04297 3.07414 3.54461 2.79749 2.60267 2.54110 2.54161 2.55287 2.65362 2.65248 2.86247 2.08448 2.09059 2.70829 2.68312 2.66657 2.06827 2.66774 2.06780 2.84912 2.68541 2.68484 2.86481 2.07040 2.07036 2.07813 2.08915 2.09037 2.08491 2.09202 2.08548 1.81231 1.88002 1.76475 2.13239 1.92673 1.90849 2.00046 2.03742 2.00990 2.06469 2.05631 2.16218 1.96956 1.92642 1.76804 1.94214 1.94634 1.90366 2.13765 2.13709 2.00841 2.04989 2.11336 2.11950 2.04808 2.11189 2.12316 2.11063 2.02576 2.14679 2.07250 2.10393 2.10665 2.11593 2.07860 2.08865 2.11762 2.07894 2.08662 2.01842 2.09584 2.16886 1.90242 1.94641 1.92944 1.89676 1.90911 1.87913 1.94957 1.92796 1.94833 1.87442 1.88930 1.87090 2.03382 2.02347 2.22590 2.51441 0.23016 -1.77100 1.73779 -1.40290 -2.63505 0.50744 -0.24198 2.90051 1.31931 -0.86597 -2.88091 0.02773 -3.11772 -3.08517 0.05896 3.11633 -0.01294 3.07738 -0.06674 -3.13294 0.04022 0.00769 -3.10233 3.13183 -0.02119 -0.00881 3.12135 -2.11308 1.01859 0.06365 -3.08786 2.19358 -0.95793 3.03960 -0.09786 -0.09275 3.05298 0.10890 -3.04553 -3.04194 0.08682 0.00653 -3.13665 3.11644 -0.02674 -0.00427 3.14102 -3.13435 0.01094 0.02119 2.11539 -2.07778 -3.12435 -1.03015 1.05987 -0.01880 3.12439 3.10723 -0.03277 0.01763 -3.12767 -3.10837 0.02951 2.70103 -1.49699 0.58293 -0.45643 1.62873 -2.57454 -0.00014 -0.00013 0.00006 0.00009 0.00012 -0.00005 0.00007 -0.00003 -0.00001 0.00004 0.00006 0.00003 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00015 0.00003 -0.00006 -0.00002 -0.00006 0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00045 -0.00055 -0.00035 0.00031 0.00034 0.00020 0.00026 0.00002 -0.00007 -0.00002 0.00021 -0.00003 -0.00009 -0.00012 0.00000 -0.00001 -0.00009 0.00012 -0.00002 -0.00002 0.00005 -0.00001 -0.00008 0.00002 -0.00007 -0.00005 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00020 -0.00041 0.00044 0.00001 -0.00014 -0.00001 -0.00038 0.00013 0.00001 -0.00004 -0.00009 0.00013 -0.00004 -0.00013 -0.00009 0.00016 0.00008 0.00000 0.00008 -0.00009 0.00002 -0.00008 0.00007 0.00001 -0.00006 0.00007 -0.00001 -0.00005 0.00008 -0.00003 0.00006 -0.00008 0.00002 -0.00002 0.00005 -0.00003 -0.00003 0.00002 0.00001 0.00006 -0.00004 -0.00002 0.00013 -0.00019 0.00020 -0.00015 -0.00016 0.00015 0.00007 -0.00006 0.00004 0.00001 -0.00003 -0.00003 0.00018 -0.00005 -0.00013 -0.00085 -0.00074 -0.00077 -0.00062 -0.00072 -0.00024 -0.00034 -0.00036 -0.00047 0.00144 0.00136 0.00146 -0.00032 -0.00004 0.00037 0.00059 -0.00061 -0.00019 -0.00012 -0.00034 0.00013 0.00022 0.00023 0.00033 -0.00009 -0.00015 -0.00020 -0.00026 -0.00123 -0.00066 -0.00131 -0.00074 -0.00114 -0.00057 0.00040 0.00011 -0.00013 -0.00042 0.00030 -0.00013 0.00083 0.00040 -0.00005 -0.00007 -0.00015 -0.00017 -0.00002 -0.00006 0.00004 0.00000 -0.00255 -0.00277 -0.00256 -0.00226 -0.00248 -0.00228 -0.00015 -0.00013 -0.00015 -0.00013 0.00019 0.00023 0.00020 0.00024 0.00134 0.00136 0.00131 0.00134 0.00136 0.00130 -0.00022 -0.00019 0.00010 0.00005 0.00006 -0.00022 0.00007 -0.00005 -0.00001 0.00007 0.00005 0.00008 0.00007 0.00003 -0.00004 0.00001 0.00007 0.00004 -0.00004 0.00002 -0.00001 0.00001 0.00013 0.00004 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00003 0.00037 -0.00030 0.00021 0.00006 -0.00021 -0.00008 -0.00028 0.00002 0.00009 0.00008 0.00006 -0.00014 -0.00033 -0.00007 0.00028 -0.00016 0.00034 -0.00002 0.00012 -0.00014 0.00002 0.00007 -0.00008 0.00002 0.00008 -0.00009 0.00001 0.00006 -0.00021 0.00015 -0.00005 -0.00002 0.00007 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00004 0.00003 -0.00008 -0.00009 0.00001 0.00015 -0.00007 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00005 -0.00005 -0.00019 -0.00008 -0.00172 -0.00140 -0.00128 -0.00096 -0.00146 -0.00114 0.00081 0.00131 0.00122 -0.00052 0.00014 -0.00015 -0.00013 -0.00001 -0.00010 0.00046 0.00044 0.00024 -0.00015 -0.00010 -0.00049 -0.00024 -0.00012 0.00010 0.00022 0.00027 -0.00005 -0.00019 -0.00052 -0.00008 -0.00041 0.00048 -0.00023 0.00078 0.00008 -0.00027 -0.00017 -0.00057 -0.00048 -0.00004 -0.00003 0.00036 0.00036 0.00004 0.00009 -0.00008 -0.00004 -0.00094 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-0.00160 0.00225 0.00268 0.00268 -0.00084 0.00010 0.00022 0.00045 -0.00061 -0.00028 0.00034 0.00011 0.00037 0.00007 0.00013 -0.00017 -0.00033 -0.00027 -0.00010 -0.00004 -0.00096 -0.00072 -0.00150 -0.00125 -0.00122 -0.00098 0.00088 -0.00012 0.00066 -0.00035 0.00003 -0.00031 0.00026 -0.00008 -0.00009 -0.00011 0.00021 0.00020 0.00002 0.00003 -0.00004 -0.00003 -0.00349 -0.00385 -0.00356 -0.00253 -0.00289 -0.00260 0.00002 0.00003 -0.00006 -0.00004 0.00002 0.00001 0.00010 0.00009 0.00325 0.00330 0.00321 0.00317 0.00322 0.00314 3.42844 3.41985 3.59321 3.04332 3.07454 3.54459 2.79782 2.60263 2.54102 2.54166 2.55313 2.65367 2.65246 2.86238 2.08444 2.09059 2.70827 2.68328 2.66651 2.06827 2.66778 2.06781 2.84916 2.68547 2.68480 2.86478 2.07040 2.07036 2.07816 2.08920 2.09033 2.08489 2.09203 2.08552 1.81288 1.87931 1.76540 2.13246 1.92638 1.90839 1.99981 2.03756 2.01000 2.06472 2.05629 2.16217 1.96919 1.92623 1.76822 1.94214 1.94676 1.90365 2.13784 2.13686 2.00845 2.04988 2.11334 2.11952 2.04810 2.11187 2.12316 2.11064 2.02563 2.14690 2.07251 2.10383 2.10674 2.11594 2.07865 2.08860 2.11760 2.07894 2.08665 2.01852 2.09583 2.16876 1.90246 1.94622 1.92980 1.89654 1.90897 1.87927 1.94962 1.92793 1.94833 1.87445 1.88930 1.87084 2.03404 2.02343 2.22572 2.51351 0.22923 -1.77185 1.73545 -1.40503 -2.63657 0.50614 -0.24380 2.89891 1.32156 -0.86330 -2.87823 0.02689 -3.11762 -3.08495 0.05942 3.11572 -0.01323 3.07772 -0.06663 -3.13257 0.04029 0.00783 -3.10250 3.13150 -0.02147 -0.00891 3.12131 -2.11404 1.01787 0.06216 -3.08912 2.19236 -0.95891 3.04048 -0.09798 -0.09209 3.05263 0.10893 -3.04584 -3.04168 0.08674 0.00644 -3.13675 3.11665 -0.02654 -0.00425 3.14105 -3.13439 0.01091 0.01770 2.11154 -2.08133 -3.12688 -1.03304 1.05727 -0.01878 3.12442 3.10717 -0.03281 0.01765 -3.12766 -3.10827 0.02960 2.70428 -1.49369 0.58614 -0.45326 1.63195 -2.57140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000031 0.009177 0.002630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.146482e-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 1 2 3 3 3 3 4 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 17 19 19 19 20 20 20 18 21 4 5 6 9 10 14 21 18 21 12 13 11 22 23 14 18 16 24 17 25 19 16 17 20 26 27 28 29 30 31 32 33 1.8146 1.8101 1.9016 1.6103 1.6268 1.8757 1.4804 1.3773 1.3447 1.345 1.3509 1.4042 1.4036 1.5148 1.1031 1.1063 1.4332 1.4198 1.4111 1.0945 1.4117 1.0942 1.5077 1.4211 1.4208 1.516 1.0956 1.0956 1.0997 1.1055 1.1062 1.1033 1.1071 1.1036 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 4 5 5 6 3 14 18 3 3 12 4 4 4 11 11 22 10 10 14 9 9 16 9 9 17 7 7 11 16 16 17 12 12 15 13 13 15 1 1 8 14 14 14 28 28 29 15 15 15 31 31 32 2 2 7 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 5 6 9 6 9 9 10 21 21 12 13 13 11 22 23 22 23 23 14 18 18 16 24 24 17 25 25 11 19 19 17 20 20 15 26 26 15 27 27 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 7 8 8 103.8375 107.7172 101.1127 122.1769 110.3935 109.3481 114.6182 116.7354 115.1589 118.2979 117.8182 123.8839 112.8474 110.3759 101.301 111.2765 111.5172 109.0719 122.478 122.4461 115.0737 117.4498 121.0866 121.4382 117.3462 121.0022 121.6483 120.9301 116.0677 123.0018 118.7457 120.5463 120.7019 121.2338 119.0952 119.6709 121.3306 119.1144 119.5547 115.6471 120.0829 124.2662 109.0004 111.5211 110.5489 108.6761 109.384 107.6664 111.7019 110.4641 111.6308 107.3963 108.2491 107.1944 116.5294 115.936 127.5344 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 5 6 9 4 4 5 5 6 6 3 3 3 21 21 14 14 21 21 18 18 3 3 13 13 3 3 12 12 4 4 22 22 23 23 10 10 18 18 10 10 14 14 9 9 24 24 9 9 25 25 7 7 7 11 11 11 17 17 20 20 16 16 20 20 16 16 16 17 17 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 9 9 9 9 9 9 10 10 10 14 14 21 21 18 18 21 21 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 10 10 10 12 13 12 13 12 13 11 22 23 11 19 2 8 1 11 2 7 16 24 16 24 17 25 17 25 14 18 14 18 14 18 7 19 7 19 1 8 1 8 15 26 15 26 15 27 15 27 28 29 30 28 29 30 12 26 12 26 13 27 13 27 31 32 33 31 32 144.0652 13.1871 -101.4708 99.5682 -80.3803 -150.9771 29.0744 -13.8643 166.1872 75.5907 -49.6166 -165.0638 1.5888 -178.6323 -176.7672 3.3784 178.5527 -0.7415 176.3209 -3.8239 -179.5042 2.3043 0.4409 -177.7506 179.4407 -1.2143 -0.5046 178.8403 -121.0703 58.3611 3.6471 -176.9215 125.683 -54.8856 174.1563 -5.6068 -5.3139 174.9229 6.2393 -174.4961 -174.2903 4.9743 0.3741 -179.7167 178.5588 -1.532 -0.2445 179.9674 -179.5849 0.627 1.2139 121.203 -119.0479 -179.0122 -59.0232 60.726 -1.0769 179.0145 178.0313 -1.8774 1.0104 -179.2024 -178.0964 1.6908 154.7577 -85.7715 33.3992 -26.1516 93.3191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.1216999999998 AuxInfo=1/0/N:20,19,16,17,12,13,10,15,14,9,11,18,21,1,2,7,8,5,6,4,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.1,19.1/rA:33ClClSOO1O1N2N2C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;;;s3;s4;s10;s9;s9;s7s11;;s12s15;s13s15;s1s8s11;s14;s15;s2s7s8;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.244767 0.000000 4.238147 6.790096 0.000000 2.968120 6.531549 1.707540 0.000000 5.029735 8.129269 1.433419 2.474905 0.000000 5.052222 6.705520 1.451442 2.510344 2.516044 0.000000 4.464806 2.632161 4.867884 4.642846 6.294739 4.444419 0.000000 2.623190 2.630305 4.925134 4.254165 6.154771 5.207716 2.431406 0.000000 3.939002 5.788646 1.709551 2.651144 2.614266 2.598508 4.418056 4.140811 0.000000 3.005448 5.936261 2.689078 1.429092 3.724209 2.787637 3.815386 3.789534 3.495856 0.000000 2.700338 4.435709 3.244033 2.403616 4.540444 3.239258 2.420902 2.435869 3.339561 1.501758 0.000000 4.552758 4.906846 2.699642 3.628248 3.805137 2.919302 3.655024 3.874001 1.402442 4.036878 3.426324 0.000000 3.792787 6.213290 2.701433 3.242122 3.086232 3.890041 5.323280 4.415710 1.400834 4.290635 4.148250 2.424225 0.000000 3.996159 3.903223 3.863468 3.521785 5.273188 3.361699 1.370161 2.803469 3.852811 2.568914 1.418683 3.429758 4.897125 0.000000 4.828390 4.951645 4.514551 5.106338 5.248907 5.198817 4.955200 4.151265 2.805940 5.696918 4.912776 2.426101 2.427242 5.165495 0.000000 4.957197 4.422914 3.993476 4.754079 4.976950 4.309120 3.975670 3.874499 2.423571 5.128900 4.259633 1.391554 2.799534 4.194172 1.408424 0.000000 4.271228 5.843362 3.996111 4.468283 4.450929 5.020970 5.553983 4.420089 2.423109 5.334523 4.863750 2.797822 1.394041 5.465240 1.406220 2.430765 0.000000 1.709648 3.876081 3.925428 2.985014 5.101593 4.305093 2.755441 1.359173 3.518579 2.517424 1.408536 3.641776 3.885918 2.411638 4.387532 4.078898 4.301956 0.000000 5.249790 5.051652 4.085242 4.030933 5.417270 3.085316 2.426903 4.284167 4.485085 3.047713 2.549708 4.036996 5.736794 1.482457 6.150662 5.003705 6.459334 3.802318 0.000000 5.791469 5.078912 6.003038 6.514663 6.708964 6.646197 5.774219 4.832195 4.295136 7.025659 6.095967 3.789039 3.792268 6.253639 1.489590 2.511997 2.513122 5.384729 7.308501 0.000000 3.878163 1.711530 5.266865 4.876203 6.626520 5.198655 1.362377 1.368824 4.500072 4.224931 2.724190 3.832319 5.071374 2.339437 4.443580 3.793177 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97500 1.00868 1.09992 0.90545 1.79968 1.80308 1.78572 0.22725 0.22628 0.22798 0.88742 0.93883 0.71470 0.88861 0.88905 0.55913 0.74384 1.22401 0.97482 1.00916 1.10001 0.89774 1.80159 1.78374 1.80308 0.22730 0.22800 0.22652 0.90971 0.69054 0.93646 0.93377 0.52103 0.90769 0.74092 1.22755 0.97523 1.00576 1.15912 0.35918 1.79956 1.80121 1.79871 0.20790 0.20760 0.20802 0.74626 0.76765 0.73465 0.35483 0.39461 0.34349 1.13244 0.85924 0.94370 0.93093 0.98543 1.31361 1.11747 0.22303 0.49750 0.40109 1.13255 0.85898 0.96458 1.01314 1.13720 1.09366 1.17746 0.37799 0.33146 0.40807 1.13249 0.85908 0.95207 1.02860 1.13460 1.25102 1.03663 0.39644 0.47429 0.31135 1.15976 0.83026 0.88722 0.75262 0.87408 0.93932 1.11436 0.26613 -0.09436 0.23711 1.15974 0.83030 0.88559 0.73860 0.89057 1.02396 1.01512 0.26006 0.03072 0.04464 1.17417 0.81391 0.74872 0.52892 0.89138 0.86170 0.94437 0.17077 -0.04538 0.03028 1.17430 0.81411 0.73614 0.72517 0.74034 0.89933 0.98857 0.06173 0.10279 0.26269 1.17428 0.81391 0.75166 0.34620 0.82185 0.90666 0.89848 0.19587 -0.14166 -0.11913 1.17436 0.81394 0.75493 0.53367 0.82589 0.89986 0.89654 0.18928 -0.02718 0.16838 1.17437 0.81399 0.75603 0.54080 0.80226 0.92628 0.89015 0.10778 0.09689 0.11706 1.17449 0.81387 0.77801 0.34613 0.74128 0.87541 0.92029 0.17588 -0.05063 0.03943 1.17444 0.81398 0.76685 0.36861 0.79489 0.90186 0.87891 0.04874 -0.09622 -0.14340 1.17435 0.81401 0.75217 0.55462 0.82019 0.91153 0.90060 0.15191 0.14672 0.15474 1.17436 0.81403 0.75363 0.54554 0.83333 0.89793 0.89865 0.22512 0.06393 0.16705 1.17436 0.81392 0.76092 0.60777 0.81561 0.91323 0.84879 0.21871 0.11708 0.03941 1.17412 0.81426 0.71992 0.74341 0.93544 0.93133 0.89758 0.20459 0.21508 0.19992 1.17414 0.81431 0.72392 0.73009 0.92558 0.88891 0.94156 0.22038 0.15169 0.24594 1.17435 0.81423 0.77710 0.51209 0.82389 0.85909 0.88007 0.23817 0.03120 0.29702 0.50871 0.22010 0.50281 0.23123 0.50909 0.20137 0.51000 0.21298 0.51578 0.22435 0.51631 0.23062 0.50495 0.23019 0.50713 0.25241 0.49279 0.20069 0.51113 0.25619 0.50488 0.23905 0.51060 0.25515 -0.5348 -2.5329 0.1560 2.5935 -130.2953 -160.5262 -144.2929 22.0702 1.5551 -1.7119 14.7428 -15.4881 0.7453 22.0702 1.5551 -1.7119 168.0180 -28.9925 -7.8529 75.5285 -13.0055 -21.9870 50.9699 16.2281 1.8834 4.7475 -3080.7470 -3951.6128 -1447.6808 248.7028 -19.5539 302.0399 63.9149 -84.7379 68.4273 -1136.4427 -732.4110 -912.6183 48.6982 -59.7370 63.9591 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 0 335.1216999999998 AuxInfo=1/0/N:20,19,16,17,12,13,10,15,14,9,11,18,21,1,2,7,8,5,6,4,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.1,19.1/rA:33ClClSOO1O1N2N2C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;;;s3;s4;s10;s9;s9;s7s11;;s12s15;s13s15;s1s8s11;s14;s15;s2s7s8;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356621 0.000000 4.673288 6.924403 0.000000 3.197081 6.661917 1.901573 0.000000 5.637341 8.463077 1.610269 2.770134 0.000000 5.507932 6.705308 1.626763 2.853962 2.833602 0.000000 4.559244 2.694255 5.016494 4.746466 6.621537 4.461302 0.000000 2.685965 2.690809 5.128536 4.354101 6.557313 5.339637 2.417981 0.000000 4.419138 5.982076 1.875728 2.917067 2.866417 2.861223 4.747395 4.448929 0.000000 3.159390 6.036042 2.855306 1.480367 4.011601 3.038340 3.842014 3.825822 3.804888 0.000000 2.809214 4.527115 3.452443 2.495456 4.899624 3.440039 2.445389 2.444441 3.716514 1.514752 0.000000 4.765646 4.913191 2.826219 3.772712 4.086102 3.112611 3.893672 3.949124 1.404233 4.209577 3.642766 0.000000 4.596246 6.732145 2.818840 3.555665 3.178636 4.125632 5.875142 5.083186 1.403634 4.702063 4.703079 2.477863 0.000000 4.102621 3.975154 4.050522 3.633155 5.615972 3.465249 1.377273 2.792656 4.248338 2.584542 1.433163 3.747164 5.445805 0.000000 5.373913 5.531784 4.671106 5.361443 5.447026 5.436226 5.621630 4.792408 2.795447 6.068408 5.436654 2.467820 2.469268 5.785460 0.000000 5.227732 4.643042 4.135022 4.932103 5.229846 4.515553 4.444515 4.143271 2.406214 5.378023 4.601061 1.411088 2.838596 4.671019 1.421059 0.000000 5.074192 6.515014 4.129749 4.769554 4.565678 5.256024 6.232554 5.221038 2.404907 5.765891 5.467339 2.836391 1.411705 6.100759 1.420759 2.445387 0.000000 1.814606 3.931241 4.190096 3.116375 5.548068 4.536832 2.747151 1.344960 3.901264 2.572584 1.419848 3.781750 4.573526 2.407201 4.960688 4.357168 5.049670 0.000000 5.386636 5.132282 4.302473 4.177179 5.761382 3.207474 2.448462 4.297056 4.943483 3.070282 2.584736 4.496943 6.267420 1.507687 6.804546 5.591693 7.075911 3.827429 0.000000 6.334632 5.833631 6.186551 6.789698 6.920688 6.906044 6.543955 5.559263 4.311087 7.433720 6.662210 3.854137 3.856576 6.939467 1.515990 2.550965 2.552681 5.994452 8.033127 0.000000 3.935175 1.810101 5.389581 4.941867 6.944076 5.210287 1.344690 1.350923 4.754447 4.231136 2.719200 3.919368 5.635304 2.317628 5.092549 4.128634 5.762903 2.275693 3.677366 5.830604 0.000000 4.253545 6.533369 2.966268 2.131980 4.066718 2.642020 4.063176 4.616657 4.254397 1.103061 2.173436 4.585646 5.305647 2.691632 6.702733 5.874044 6.444085 3.480950 2.582857 8.113540 4.755082 0.000000 2.962058 6.573044 3.739792 2.014257 4.648665 4.077113 4.534738 4.183618 4.679540 1.106292 2.178904 5.178399 5.382128 3.348007 6.822722 6.258911 6.425434 2.875907 3.858601 8.133839 4.779870 1.799474 0.000000 5.105387 4.660471 2.946860 3.904418 4.381560 2.636445 3.243979 3.958442 2.181024 4.011072 3.360228 1.094480 3.462941 3.087794 3.465399 2.190916 3.930403 3.806715 3.615926 4.740471 3.610811 4.174747 5.062402 0.000000 4.807870 7.670193 2.932724 3.517388 2.761229 4.454354 6.666895 5.790972 2.179389 4.868096 5.170449 3.462390 1.094235 6.073400 3.467690 3.932603 2.193472 5.097500 6.819014 4.744582 6.460402 5.464281 5.410251 4.355577 0.000000 5.839572 4.092432 4.992957 5.758736 6.188344 5.096893 4.289056 4.264600 3.401384 5.990821 5.014762 2.166804 3.934179 4.809142 2.182011 1.095606 3.440073 4.754001 5.700176 2.756902 3.965293 6.425055 6.889472 2.514934 5.028131 0.000000 5.591672 7.338740 4.986343 5.510046 5.171785 6.233587 7.233620 6.008936 3.400454 6.600914 6.375394 3.931971 2.167551 7.106469 2.180465 3.439336 1.095587 5.845057 8.119127 2.757741 6.666634 7.332720 7.156357 5.025913 2.519069 4.347469 0.000000 6.222455 4.960907 5.157523 5.213085 6.636373 3.929284 2.478927 4.726293 5.606401 4.146110 3.468122 4.925314 6.962153 2.135898 7.190084 5.876012 7.643069 4.538128 1.099698 8.311115 3.821202 3.677151 4.921605 3.932423 7.612976 5.784369 8.713904 0.000000 5.571790 5.846908 4.819049 4.380647 6.150370 3.801756 3.201457 4.812652 5.706514 3.080810 2.913188 5.434893 6.972825 2.172147 7.712309 6.567921 7.871607 4.194753 1.105529 8.966382 4.339837 2.438232 3.610967 4.626804 7.405991 6.733976 8.877782 1.791686 0.000000 5.657301 5.800409 3.564902 3.825384 4.936604 2.245448 3.178643 4.840915 4.424581 3.017821 2.909283 4.118345 5.786197 2.160451 6.548973 5.358432 6.709080 4.233474 1.106179 7.872824 4.329384 2.349154 3.954513 3.228888 6.278552 5.583483 7.756373 1.800125 1.785517 0.000000 6.955724 6.912914 6.682840 7.334652 7.189342 7.548367 7.573643 6.493428 4.836391 8.134533 7.498261 4.624549 4.102378 7.880026 2.180005 3.438083 2.704462 6.826888 8.951776 1.103285 6.863739 8.830797 8.796660 5.584251 4.816249 3.769008 2.486819 9.282924 9.865123 8.719960 0.000000 5.965246 5.376039 6.632386 6.946553 7.464480 7.372354 6.421267 5.136382 4.795110 7.477361 6.590406 4.316099 4.357952 6.919306 2.167328 3.046046 3.102178 5.720237 8.148880 1.107051 5.516603 8.250220 8.077204 5.156030 5.214637 3.141603 3.234880 8.428924 9.032520 8.129430 1.781332 0.000000 7.108344 5.773356 6.684983 7.440623 7.501047 7.184145 6.635676 5.972294 4.836250 7.975310 7.107570 4.118460 4.609609 7.170533 2.179353 2.729481 3.416415 6.532671 8.174290 1.103590 6.005170 8.563248 8.754313 4.837249 5.564240 2.537156 3.732801 8.312418 9.172364 8.020836 1.788215 1.779269 0.000000 0.2696162 0.2206099 0.1691959 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= 249 249 249 249 249 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13203 NPrTT= 65454 LenC2= 11476 LenP2D= 35353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.36D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 247 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2153.69957479005 -2153.67404816586 0.025526624194 -2154.17637685903 -0.502328693176 -2154.17721410060 -0.000837241568 -2154.35298845919 -0.175774358595 -2154.36309072007 -0.010102260877 -2154.36420440312 -0.001113683045 -2154.36492935669 -0.000724953576 -2154.36496740331 -0.000038046615 -2154.36515208898 -0.000184685669 -2154.36515054254 0.000001546436 -2154.36515370100 -0.000003158464 -2154.36515419045 -0.000000489442 -2154.36515439464 -0.000000204198 -2154.36515440508 -0.000000010435 -2154.36515440583 -0.000000000749 -2154.36515440598 -0.000000000149 -2154.36515440604 -0.000000000058 -2154.36515440604 0.000000000000 -2154.36515441 19 2.149041640789e+03 -9.642068584333e+03 3.058676865920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10415705e-01 -9.96523377e-01 6.13942442e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010994624 0.006132724 -0.044411148 -0.001132097 -0.039228410 0.009185292 0.016588659 -0.088129961 -0.044317017 0.008942085 0.008006464 -0.051784857 -0.117521629 0.141689996 -0.063620649 0.088157774 0.018156935 0.154715648 -0.002059229 -0.011514620 -0.000854048 0.001528788 -0.000838549 0.006010606 -0.030196026 -0.059433764 0.000864582 0.024621932 0.003256676 0.002126218 0.006585999 0.003295691 0.001318444 0.012836134 0.007444254 0.012901409 -0.002206515 0.013994800 -0.012866148 -0.000530006 -0.011855762 -0.003466778 -0.003009128 -0.004617038 0.001580145 -0.002336076 -0.002614823 -0.000064028 -0.000997875 -0.000299882 -0.000574353 0.010888315 -0.023474395 0.037458700 -0.001310616 0.014585281 0.018507479 -0.005171139 -0.013884454 -0.001219049 0.000552951 0.052329544 -0.013635050 0.001664461 -0.004586853 -0.001691994 -0.000878591 -0.000886553 0.005160686 -0.000763072 0.000750854 -0.001025711 0.000709894 0.000924546 0.000495700 0.000279405 -0.002004572 0.002815180 -0.002273777 -0.000791044 -0.002706277 -0.000113755 -0.004487552 -0.004925395 0.003368020 0.002391223 -0.002178120 0.004596365 -0.003246410 -0.003602116 -0.002115880 0.001314147 -0.002626029 0.001598451 -0.001975787 -0.001024711 0.000690805 -0.000402708 0.003453388 0.154715648 0.031593222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2154.45210592303 -2154.45226183178 -0.000155908748 -2154.45224628677 0.000015545002 -2154.45226309272 -0.000016805943 -2154.45223864419 0.000024448523 -2154.45223809330 0.000000550896 -2154.45223838870 -0.000000295398 -2154.45223948866 -0.000001099962 -2154.45223998902 -0.000000500367 -2154.45223999970 -0.000000010671 -2154.45223999974 -0.000000000048 -2154.45224000055 -0.000000000810 -2154.45224000054 0.000000000010 -2154.45224000061 -0.000000000061 -2154.45224000 14 2.146947687328e+03 -9.419593156165e+03 2.949184829472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728371 -100.722742 -88.324301 -18.814122 -18.797972 -18.796147 -14.052366 -14.043505 -10.047899 -10.036494 -10.001991 -9.986456 -9.980605 -9.969544 -9.954639 -9.952197 -9.951815 -9.941472 -9.941245 -9.915385 -9.912505 -9.207307 -9.201723 -7.915234 -7.033236 -7.027761 -7.019851 -7.018315 -7.014280 -7.012596 -5.935301 -5.933355 -5.932301 -1.010019 -0.967134 -0.932112 -0.913256 -0.874223 -0.825067 -0.821102 -0.785637 -0.754720 -0.748692 -0.717620 -0.695518 -0.683361 -0.651532 -0.623096 -0.596666 -0.590774 -0.584729 -0.554745 -0.530065 -0.504969 -0.479486 -0.466667 -0.459244 -0.449062 -0.445993 -0.435699 -0.429765 -0.420442 -0.416020 -0.414605 -0.406456 -0.399354 -0.393216 -0.384419 -0.367614 -0.366237 -0.362170 -0.350346 -0.348219 -0.346849 -0.336984 -0.307385 -0.300231 -0.292360 -0.286723 -0.285377 -0.282260 -0.274629 -0.271817 -0.268983 -0.266018 -0.264486 -0.258319 -0.250408 -0.239502 -0.136491 -0.105238 -0.101204 -0.096219 -0.076067 -0.049770 -0.046806 -0.018297 -0.014720 -0.002975 0.018072 0.060371 0.069768 0.081109 0.089426 0.090821 0.098300 0.111802 0.116548 0.127211 0.128941 0.135095 0.140237 0.144087 0.155088 0.158853 0.161829 0.166599 0.171798 0.180116 0.189348 0.200529 0.210315 0.218853 0.234036 0.241944 0.244345 0.254454 0.264357 0.268361 0.277032 0.284279 0.291681 0.293505 0.302619 0.308327 0.311971 0.315804 0.322673 0.328940 0.334533 0.341601 0.346464 0.351088 0.362284 0.364465 0.369373 0.377487 0.383523 0.386363 0.393806 0.399689 0.415009 0.432177 0.438060 0.459398 0.464140 0.470089 0.481626 0.489419 0.498469 0.508537 0.514052 0.536253 0.542553 0.556380 0.570311 0.578527 0.588979 0.595586 0.598438 0.607651 0.626478 0.654434 0.658025 0.661867 0.669495 0.681839 0.690495 0.698308 0.709759 0.716124 0.722684 0.728912 0.746333 0.755853 0.765911 0.781725 0.788604 0.796180 0.814357 0.839747 0.863488 0.876548 0.879106 0.906543 0.922442 0.932088 0.938182 0.952172 0.980335 0.982261 0.995838 1.004509 1.024462 1.036582 1.063500 1.071209 1.084649 1.091812 1.120208 1.135886 1.166132 1.179402 1.207716 1.220263 1.245459 1.259255 1.314433 1.344429 1.373004 1.424273 1.437578 1.458445 1.467591 1.668548 5.040012 5.056941 5.133640 5.860513 5.867761 5.879038 5.885030 5.892239 5.909921 7.366156 8.773804 8.874119 22.260102 22.299939 22.404904 22.496371 22.525487 22.544453 22.564130 22.584475 22.618788 22.625414 22.664558 22.678585 22.749392 31.486993 31.502529 41.384655 41.411910 41.479009 191.605778 217.671881 217.787574 137.016756 137.016788 121.098139 29.118424 29.118487 29.118054 22.044318 22.044689 15.956545 15.955640 15.956198 15.957659 15.953178 15.953701 15.956673 15.954134 15.954569 15.954865 15.954800 15.955820 15.954329 21.398241 21.398119 18.407421 20.478809 20.478514 20.497027 20.498593 20.496943 20.498822 17.468890 17.476090 17.477397 2.579430 1.857302 2.627863 2.865834 2.125206 1.543578 2.292031 2.899294 2.131219 1.829904 1.625078 1.712190 1.966102 1.869449 2.210012 1.973726 1.470153 1.856107 1.627186 1.461181 1.629073 1.909176 1.809776 1.511284 1.332071 1.559424 1.527415 1.897143 1.574443 1.192699 1.840740 1.919337 0.974008 1.213508 1.534786 1.216755 1.440245 1.307835 1.550871 1.792123 1.508904 1.339298 1.668731 2.138974 2.331931 2.389262 2.246690 2.230441 2.266770 2.181152 1.999312 1.922608 1.647170 1.753348 1.976174 2.048883 3.191768 1.876765 1.867607 2.386833 1.399017 2.429716 2.993773 2.897413 2.846437 2.852924 2.221304 1.742155 1.193499 1.375953 1.600181 1.697456 1.191664 1.152444 1.213882 1.296731 1.395238 1.303150 1.450343 1.304557 1.094858 1.394968 1.141644 1.657742 1.466847 1.042295 1.227857 1.915496 1.463145 1.447527 1.472559 1.459824 1.249521 1.402659 1.354854 1.421234 1.735178 1.733697 1.755400 1.857268 1.739882 1.660202 2.080199 2.098379 1.793050 1.695516 1.797373 1.893434 1.971020 2.094450 2.152389 1.947999 2.005770 2.133706 1.912050 2.349485 1.959304 2.042118 1.962500 2.141140 1.834136 2.091312 2.710639 2.146201 2.377160 2.092893 2.608183 2.491448 2.590342 3.494574 2.165944 2.408698 2.473268 2.692326 3.265083 2.711601 2.615660 2.241033 2.387749 2.690592 2.481196 2.415399 2.370827 2.367441 2.787700 2.807572 2.960203 2.543956 2.654045 2.555203 2.489618 2.610473 2.514556 2.566240 2.664848 2.509245 2.792944 2.737588 2.854044 2.932269 2.772732 2.750415 2.994825 2.973249 2.988856 2.933024 2.958178 2.885343 3.129658 2.931261 3.058553 3.061998 2.693412 2.725566 3.303435 2.966376 2.844087 2.976806 2.629773 3.823437 2.840503 2.900921 3.088143 2.580155 2.962203 3.203816 3.947574 4.132612 3.730322 4.484807 3.831852 5.069022 13.841983 13.847764 13.869921 16.515942 16.514949 16.535712 16.561640 16.570332 16.517687 29.744143 34.849567 34.906868 57.407743 57.408430 57.401627 57.411804 57.408180 57.406410 57.395160 57.403057 57.393399 57.383538 57.390524 57.393834 57.384074 80.068933 80.069971 105.855713 105.853850 105.845789 495.399772 561.902947 562.031341 2.146947687328D+03 PT6731S 2018-01-25T22:45:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.095399 0.081017 1.167771 -0.404442 -0.495087 -0.576595 0.033503 0.120709 -0.118825 -0.505167 0.351861 -0.229665 -0.225600 0.185844 0.491347 -0.380831 -0.373559 -0.309801 -0.835651 -0.816522 -0.407190 0.271193 0.265958 0.289539 0.277018 0.259877 0.253068 0.264851 0.240457 0.306524 0.232684 0.256062 0.234253 0.00000 -18.79615 -14.05237 -14.04350 -10.04790 -10.03649 -10.00199 -9.98646 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22397 0.97525 1.00923 1.09958 0.91165 1.80070 1.80361 1.78263 0.22763 0.22671 0.22881 0.89511 0.93988 0.66775 0.93198 0.93801 0.56689 0.74386 1.22398 0.97506 1.00961 1.09876 0.90744 1.80163 1.78355 1.80188 0.22767 0.22862 0.22703 0.90589 0.68020 0.91624 0.95496 0.58163 0.91174 0.74108 1.22730 0.97866 1.00418 1.15399 0.58092 1.79664 1.79758 1.79554 0.20924 0.20863 0.20901 0.69161 0.71185 0.68192 0.42687 0.42051 0.36363 1.13275 0.85897 0.97384 0.93732 0.95061 1.32099 1.02072 0.25651 0.51113 0.39653 1.13290 0.85882 0.98737 1.01419 1.06154 1.03537 1.15602 0.40313 0.37677 0.45445 1.13285 0.85891 0.97830 1.02000 1.11389 1.25092 0.90077 0.44071 0.51162 0.32750 1.15976 0.83026 0.88915 0.74673 0.87739 0.92755 1.12524 0.26803 -0.11448 0.24163 1.15970 0.83033 0.88565 0.72344 0.88514 1.05321 1.00976 0.26321 0.04473 -0.01142 1.17445 0.81389 0.75263 0.58855 0.86336 0.79125 0.92032 0.11043 -0.01770 0.06580 1.17435 0.81410 0.73685 0.73082 0.73539 0.89669 0.97734 0.06210 0.12311 0.23195 1.17434 0.81395 0.75320 0.37417 0.81070 0.90336 0.88900 0.20495 -0.16321 -0.12111 1.17438 0.81401 0.75610 0.53882 0.85887 0.88725 0.87086 0.19872 -0.03751 0.16534 1.17439 0.81404 0.75668 0.54509 0.82490 0.93007 0.85815 0.07938 0.11363 0.12949 1.17454 0.81390 0.77785 0.36762 0.73801 0.87213 0.90498 0.18429 -0.04700 0.05402 1.17447 0.81403 0.76460 0.38827 0.82051 0.89431 0.84113 0.00144 -0.09585 -0.05655 1.17440 0.81404 0.75379 0.56276 0.83408 0.90552 0.86986 0.12203 0.15796 0.16602 1.17440 0.81405 0.75461 0.55577 0.85422 0.88784 0.86573 0.22453 0.04665 0.18541 1.17446 0.81394 0.75562 0.65020 0.79487 0.91205 0.81359 0.21503 0.12747 0.01851 1.17415 0.81426 0.72235 0.74270 0.93316 0.92025 0.89804 0.19818 0.19995 0.19813 1.17418 0.81434 0.72349 0.73505 0.91922 0.88085 0.93779 0.21423 0.15609 0.24003 1.17439 0.81426 0.76961 0.54239 0.81722 0.83950 0.87630 0.22713 0.04864 0.27818 0.51026 0.22196 0.50300 0.22968 0.50747 0.20127 0.50710 0.20836 0.51286 0.23265 0.51355 0.23705 0.50603 0.22890 0.50513 0.26037 0.49730 0.20352 0.50931 0.26008 0.50419 0.24327 0.50858 0.25773 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 Cl Cl S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.026762 0.020249 1.000839 -0.359372 -0.480561 -0.535467 0.048744 0.156244 -0.062978 -0.482705 0.360663 -0.226838 -0.225818 0.159662 0.453645 -0.360450 -0.363223 -0.275738 -0.801165 -0.795265 -0.387601 0.267781 0.267323 0.291259 0.284542 0.254496 0.249391 0.265069 0.234498 0.299182 0.230615 0.252537 0.233683 0.00000 -3.83951064e-01 -8.43369491e-01 1.40877922e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9759 -2.1436 0.0358 2.3556 -126.0965 -161.0665 -147.9980 24.9682 3.3019 -1.4155 18.9572 -16.0128 -2.9444 24.9682 3.3019 -1.4155 115.8059 -11.8625 -28.6729 59.9879 -8.5913 -34.1401 42.4634 17.2226 -6.2521 7.4016 -3758.4156 -4027.1820 -1567.3481 309.3358 -17.6036 362.4731 89.2817 -125.3410 97.5608 -1269.6468 -891.9216 -936.5265 55.0951 -67.0890 77.7241 0 -2154.45224 4.259E-9 5.054E-5 14.0941898,-11.9051288,-2.1890609,18.5632397,2.4549169,-1.0524091 C01 [X(C13H12Cl2N2O3S1)] -0.3839511 -0.8433695 0.0140878 @ 0.000034965 -0.000011339 0.000134770 0.000011067 0.000120420 -0.000049897 -0.000053278 -0.000127143 -0.000087423 -0.000001022 0.000023540 -0.000058963 -0.000085983 0.000047412 -0.000020008 0.000076979 -0.000008530 0.000088382 0.000056462 0.000049410 -0.000048527 0.000002915 0.000000980 -0.000018915 0.000031635 0.000141814 0.000048964 0.000079834 -0.000028506 -0.000027255 0.000000766 0.000016565 0.000042853 -0.000066409 -0.000072057 0.000021399 -0.000021628 -0.000058123 0.000002476 -0.000061655 -0.000050401 -0.000023846 -0.000019941 -0.000018280 -0.000019370 0.000047609 0.000024680 -0.000006781 -0.000000969 0.000015758 0.000011627 -0.000071013 0.000045956 -0.000197553 -0.000013507 0.000023894 0.000030735 -0.000001789 -0.000003680 0.000001401 0.000004807 -0.000155514 0.000136394 -0.000016814 -0.000000378 0.000005108 0.000004676 0.000036130 0.000007463 0.000011903 0.000001413 -0.000009484 -0.000005033 -0.000002434 -0.000000601 0.000002359 -0.000007407 0.000003546 0.000000716 -0.000003306 -0.000003428 -0.000003158 0.000004569 0.000014502 0.000006843 -0.000004405 0.000004031 0.000018136 0.000011223 0.000008898 0.000014846 -0.000006268 -0.000011894 0.000017545 -0.000005360 0.000012926 -0.000001866 -0.000000633 0.000008468 335.1216999999998 AuxInfo=1/0/N:20,19,16,17,12,13,10,15,14,9,11,18,21,1,2,7,8,5,6,4,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.1,19.1/rA:33ClClSOO1O1N2N2C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;;;s3;s4;s10;s9;s9;s7s11;;s12s15;s13s15;s1s8s11;s14;s15;s2s7s8;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247611 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12Cl2N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.1216999999998 0 1 AuxInfo=1/0/N:20,19,16,17,12,13,10,15,14,9,11,18,21,1,2,7,8,5,6,4,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.1,19.1/rA:33ClClSOO1O1N2N2C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;;;s3;s4;s10;s9;s9;s7s11;;s12s15;s13s15;s1s8s11;s14;s15;s2s7s8;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31015.inp" -scrdir="/scratch/" chk=000247611-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 000247611 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000078 0.073170 0.029524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.834141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2169.0084370213 258 588 258 89 89 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 33 33 33 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 0 335.1216999999998 AuxInfo=1/0/N:20,19,16,17,12,13,10,15,14,9,11,18,21,1,2,7,8,5,6,4,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.1,19.1/rA:33ClClSOO1O1N2N2C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;;;s3;s4;s10;s9;s9;s7s11;;s12s15;s13s15;s1s8s11;s14;s15;s2s7s8;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356622 0.000000 4.673289 6.924404 0.000000 3.197081 6.661917 1.901573 0.000000 5.637341 8.463077 1.610267 2.770133 0.000000 5.507931 6.705308 1.626764 2.853962 2.833602 0.000000 4.559244 2.694256 5.016494 4.746465 6.621536 4.461302 0.000000 2.685966 2.690809 5.128537 4.354101 6.557312 5.339636 2.417981 0.000000 4.419138 5.982077 1.875729 2.917066 2.866417 2.861223 4.747395 4.448929 0.000000 3.159390 6.036042 2.855307 1.480367 4.011600 3.038340 3.842014 3.825822 3.804888 0.000000 2.809214 4.527116 3.452444 2.495456 4.899623 3.440039 2.445389 2.444441 3.716515 1.514752 0.000000 4.765646 4.913191 2.826219 3.772712 4.086102 3.112611 3.893671 3.949123 1.404234 4.209577 3.642766 0.000000 4.596246 6.732145 2.818840 3.555665 3.178636 4.125632 5.875141 5.083186 1.403633 4.702062 4.703079 2.477863 0.000000 4.102621 3.975155 4.050522 3.633154 5.615971 3.465248 1.377273 2.792656 4.248338 2.584542 1.433163 3.747164 5.445805 0.000000 5.373913 5.531784 4.671107 5.361443 5.447026 5.436226 5.621630 4.792408 2.795447 6.068408 5.436654 2.467820 2.469268 5.785460 0.000000 5.227732 4.643042 4.135022 4.932103 5.229845 4.515553 4.444515 4.143270 2.406214 5.378023 4.601061 1.411087 2.838595 4.671019 1.421059 0.000000 5.074192 6.515015 4.129748 4.769554 4.565677 5.256023 6.232553 5.221037 2.404907 5.765890 5.467338 2.836391 1.411704 6.100758 1.420759 2.445386 0.000000 1.814607 3.931241 4.190096 3.116375 5.548067 4.536831 2.747150 1.344960 3.901263 2.572584 1.419848 3.781749 4.573525 2.407201 4.960687 4.357167 5.049669 0.000000 5.386636 5.132282 4.302473 4.177179 5.761382 3.207474 2.448461 4.297056 4.943483 3.070283 2.584736 4.496942 6.267419 1.507687 6.804545 5.591693 7.075910 3.827429 0.000000 6.334632 5.833631 6.186551 6.789697 6.920688 6.906044 6.543954 5.559262 4.311087 7.433719 6.662210 3.854137 3.856575 6.939467 1.515990 2.550965 2.552681 5.994452 8.033126 0.000000 3.935175 1.810102 5.389582 4.941867 6.944075 5.210287 1.344690 1.350923 4.754447 4.231136 2.719200 3.919368 5.635303 2.317627 5.092549 4.128634 5.762903 2.275693 3.677366 5.830603 0.000000 4.253546 6.533370 2.966269 2.131980 4.066717 2.642020 4.063175 4.616658 4.254397 1.103062 2.173437 4.585646 5.305647 2.691632 6.702733 5.874044 6.444085 3.480950 2.582857 8.113540 4.755082 0.000000 2.962058 6.573045 3.739793 2.014258 4.648665 4.077113 4.534738 4.183618 4.679541 1.106292 2.178904 5.178399 5.382129 3.348007 6.822722 6.258911 6.425434 2.875908 3.858602 8.133839 4.779870 1.799474 0.000000 5.105387 4.660471 2.946860 3.904417 4.381560 2.636445 3.243979 3.958442 2.181025 4.011072 3.360228 1.094480 3.462940 3.087793 3.465399 2.190916 3.930403 3.806714 3.615925 4.740471 3.610811 4.174746 5.062402 0.000000 4.807870 7.670194 2.932724 3.517388 2.761229 4.454354 6.666895 5.790972 2.179390 4.868096 5.170450 3.462391 1.094236 6.073400 3.467691 3.932603 2.193472 5.097500 6.819014 4.744582 6.460403 5.464281 5.410252 4.355577 0.000000 5.839572 4.092432 4.992958 5.758736 6.188343 5.096893 4.289055 4.264600 3.401384 5.990821 5.014762 2.166804 3.934178 4.809142 2.182011 1.095607 3.440073 4.754000 5.700176 2.756902 3.965293 6.425055 6.889473 2.514934 5.028131 0.000000 5.591672 7.338740 4.986343 5.510046 5.171785 6.233587 7.233620 6.008936 3.400453 6.600914 6.375394 3.931972 2.167550 7.106468 2.180465 3.439336 1.095587 5.845057 8.119127 2.757741 6.666634 7.332720 7.156357 5.025913 2.519069 4.347469 0.000000 6.222455 4.960908 5.157524 5.213085 6.636373 3.929284 2.478927 4.726293 5.606402 4.146111 3.468123 4.925314 6.962153 2.135898 7.190084 5.876012 7.643068 4.538129 1.099698 8.311115 3.821202 3.677152 4.921606 3.932423 7.612977 5.784369 8.713904 0.000000 5.571790 5.846908 4.819049 4.380647 6.150369 3.801756 3.201457 4.812652 5.706514 3.080811 2.913189 5.434893 6.972824 2.172147 7.712309 6.567921 7.871606 4.194753 1.105530 8.966382 4.339837 2.438232 3.610968 4.626804 7.405991 6.733976 8.877782 1.791686 0.000000 5.657301 5.800409 3.564903 3.825384 4.936604 2.245448 3.178643 4.840914 4.424581 3.017822 2.909284 4.118345 5.786197 2.160451 6.548972 5.358432 6.709080 4.233473 1.106178 7.872824 4.329383 2.349153 3.954513 3.228888 6.278552 5.583484 7.756373 1.800125 1.785516 0.000000 6.955724 6.912914 6.682840 7.334652 7.189342 7.548367 7.573642 6.493427 4.836391 8.134533 7.498262 4.624549 4.102378 7.880025 2.180005 3.438083 2.704463 6.826888 8.951776 1.103285 6.863738 8.830797 8.796660 5.584251 4.816250 3.769007 2.486819 9.282924 9.865123 8.719960 0.000000 5.965247 5.376039 6.632387 6.946552 7.464479 7.372354 6.421267 5.136381 4.795110 7.477361 6.590406 4.316099 4.357951 6.919306 2.167328 3.046046 3.102179 5.720237 8.148880 1.107051 5.516603 8.250220 8.077204 5.156030 5.214637 3.141603 3.234880 8.428924 9.032520 8.129430 1.781331 0.000000 7.108344 5.773356 6.684983 7.440623 7.501047 7.184146 6.635676 5.972294 4.836251 7.975310 7.107571 4.118461 4.609608 7.170533 2.179353 2.729481 3.416415 6.532671 8.174289 1.103590 6.005170 8.563249 8.754313 4.837249 5.564240 2.537156 3.732800 8.312418 9.172364 8.020836 1.788214 1.779269 0.000000 C13H12Cl2N2O3S 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 0 335.1216999999998 AuxInfo=1/0/N:20,19,16,17,12,13,10,15,14,9,11,18,21,1,2,7,8,5,6,4,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.1,19.1/rA:33ClClSOO1O1N2N2C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;;;s3;s4;s10;s9;s9;s7s11;;s12s15;s13s15;s1s8s11;s14;s15;s2s7s8;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2696162 0.2206099 0.1691959 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= 13203 NPrTT= 65454 LenC2= 11476 LenP2D= 35353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.36D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 247 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2153.75135312035 -2153.35186384145 0.399489278901 -2153.52522496420 -0.173361122752 -2153.09024361794 0.434981346260 -2154.25719281258 -1.166949194632 -2154.21659217560 0.040600636981 -2154.43234617876 -0.215754003164 -2154.44841690788 -0.016070729122 -2154.45143534907 -0.003018441192 -2154.45216361063 -0.000728261561 -2154.45220702200 -0.000043411369 -2154.45222456605 -0.000017544050 -2154.45226525008 -0.000040684027 -2154.45226474456 0.000000505518 -2154.45226530300 -0.000000558436 -2154.45226588502 -0.000000582017 -2154.45226630170 -0.000000416689 -2154.45226631402 -0.000000012315 -2154.45226631645 -0.000000002430 -2154.45226631667 -0.000000000216 -2154.45226631672 -0.000000000054 -2154.45226631665 0.000000000066 -2154.45226632 22 2.146947523543e+03 -9.419593160880e+03 2.949184933999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072850. IVT= 221824 IEndB= 221824 NGot= 939524096 MDV= 381138107 LenX= 381138107 LenY= 381071102 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= 33411 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566861056. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.70D+02 7.12D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.61D+02 3.41D+00. 99 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.46D+00 1.38D-01. 99 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.56D-03 3.86D-03. 88 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.54D-07 4.65D-05. 17 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.35D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 9.62D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.657 31.370 226.388 -31.084 16.028 173.807 446.502 81.548 420.582 -108.410 49.682 427.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3348.700S 2018-01-25T22:59:21.000+01:00 -100.72837 -100.72274 -88.32431 -18.81412 -18.79798 -18.79614 -14.05236 -14.04350 -10.04789 -10.03648 -10.00198 -9.98645 -9.98061 -9.96953 -9.95464 -9.95221 -9.95182 -9.94147 -9.94126 -9.91539 -9.91250 -9.20731 -9.20172 -7.91524 -7.03324 -7.02776 -7.01985 -7.01832 -7.01428 -7.01260 -5.93531 -5.93336 -5.93231 -1.01002 -0.96712 -0.93211 -0.91326 -0.87422 -0.82507 -0.82110 -0.78563 -0.75472 -0.74869 -0.71762 -0.69551 -0.68336 -0.65153 -0.62310 -0.59666 -0.59078 -0.58472 -0.55475 -0.53006 -0.50497 -0.47949 -0.46667 -0.45925 -0.44906 -0.44599 -0.43569 -0.42977 -0.42045 -0.41602 -0.41460 -0.40645 -0.39936 -0.39321 -0.38442 -0.36762 -0.36624 -0.36217 -0.35035 -0.34821 -0.34685 -0.33699 -0.30738 -0.30023 -0.29236 -0.28673 -0.28537 -0.28226 -0.27463 -0.27182 -0.26899 -0.26602 -0.26449 -0.25831 -0.25041 -0.23950 -0.13649 -0.10522 -0.10120 -0.09622 -0.07608 -0.04977 -0.04680 -0.01829 -0.01471 -0.00302 0.01807 0.06036 0.06977 0.08111 0.08943 0.09083 0.09830 0.11181 0.11654 0.12722 0.12894 0.13509 0.14025 0.14408 0.15507 0.15887 0.16182 0.16661 0.17180 0.18015 0.18934 0.20051 0.21035 0.21886 0.23403 0.24196 0.24435 0.25446 0.26434 0.26838 0.27705 0.28428 0.29168 0.29349 0.30263 0.30832 0.31196 0.31580 0.32267 0.32896 0.33452 0.34162 0.34647 0.35109 0.36229 0.36448 0.36937 0.37748 0.38349 0.38635 0.39380 0.39971 0.41501 0.43221 0.43806 0.45936 0.46413 0.47009 0.48163 0.48941 0.49849 0.50855 0.51405 0.53627 0.54254 0.55644 0.57030 0.57853 0.58898 0.59559 0.59844 0.60768 0.62648 0.65444 0.65805 0.66187 0.66949 0.68180 0.69052 0.69834 0.70986 0.71614 0.72273 0.72891 0.74634 0.75584 0.76592 0.78172 0.78861 0.79620 0.81438 0.83974 0.86351 0.87655 0.87909 0.90655 0.92244 0.93211 0.93820 0.95217 0.98032 0.98226 0.99588 1.00451 1.02449 1.03659 1.06350 1.07120 1.08471 1.09183 1.12021 1.13589 1.16614 1.17947 1.20771 1.22027 1.24544 1.25924 1.31442 1.34442 1.37300 1.42426 1.43758 1.45844 1.46759 1.66854 5.03999 5.05692 5.13364 5.86052 5.86777 5.87912 5.88506 5.89224 5.90990 7.36614 8.77383 8.87413 22.26009 22.29995 22.40491 22.49637 22.52550 22.54445 22.56414 22.58447 22.61879 22.62541 22.66456 22.67859 22.74938 31.48700 31.50254 41.38465 41.41191 41.47900 191.60577 217.67188 217.78757 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 Cl Cl S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.026682 0.020267 1.000586 -0.359351 -0.480592 -0.535348 0.048723 0.156177 -0.063007 -0.482551 0.360821 -0.226831 -0.225806 0.159600 0.453624 -0.360434 -0.363245 -0.275561 -0.801166 -0.795267 -0.387666 0.267737 0.267286 0.291291 0.284561 0.254516 0.249424 0.265076 0.234471 0.299149 0.230615 0.252543 0.233677 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O O N N C C C C C C C C C C C C C 0.026682 0.020267 1.000586 -0.359351 -0.480592 -0.535348 0.048723 0.156177 -0.063007 0.052471 0.360821 0.064460 0.058754 0.159600 0.453624 -0.105919 -0.113821 -0.275561 -0.002470 -0.078431 -0.387666 0.00000 3.90344206e-01 8.40532559e-01 1.08470364e-02 2.10656524e+02 3.13701417e+01 2.26387685e+02 -3.10840150e+01 1.60280139e+01 1.73807217e+02 -10.2442 -3.0966 -0.0007 0.0008 0.0022 7.4862 10.3252 22.3179 28.7594 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1551 22.2885 28.2312 44.3825 47.5000 61.7567 94.9152 124.0344 130.5143 147.6023 155.3294 183.6182 187.4206 197.1552 211.6949 229.0883 247.1667 252.9823 290.7675 303.9298 307.5114 355.4881 365.7358 377.1419 393.1397 405.0411 425.3193 465.6616 472.4887 512.0518 516.2985 535.3583 563.1115 586.3134 620.0692 629.2482 697.3345 700.7412 764.6111 776.5172 809.6549 823.3942 825.8051 843.6888 870.6183 898.8585 962.3129 963.8558 969.9979 986.0642 989.1169 991.3328 994.1400 1048.3577 1050.3442 1051.6857 1121.0799 1122.5021 1185.9655 1197.4225 1220.1642 1228.5364 1260.7116 1297.9035 1301.2774 1333.0310 1340.5572 1382.1888 1393.0936 1397.0364 1400.2130 1428.0650 1460.0155 1469.3671 1470.2973 1473.3013 1475.0755 1477.6926 1524.4739 1591.1256 1592.9272 2981.9914 2983.8449 3010.4749 3063.0567 3067.3487 3080.7147 3096.9362 3126.9640 3141.8287 3143.5032 3165.3530 3169.5332 7.1701 7.9245 6.2943 1.0676 4.2943 7.5378 6.0046 8.6533 5.9215 7.8107 8.1863 4.7778 1.2640 14.1042 4.5275 8.7638 6.3342 4.7968 5.3638 4.5774 2.6824 6.9368 5.0100 7.9840 6.2193 2.8892 9.7663 5.0730 5.5854 4.6191 5.1803 5.3873 4.9744 6.2413 6.9644 7.5723 6.9497 3.5785 7.0332 4.8416 8.7539 1.8095 3.8694 1.2510 5.2436 9.1636 2.6728 1.3181 4.3637 1.4097 5.0808 1.9988 1.6130 2.3572 1.6253 1.5971 1.2988 3.6527 1.1432 2.3197 2.9963 1.9023 4.7847 1.2761 7.1652 1.2388 9.1064 5.9059 3.0076 1.2499 1.2204 1.1362 1.2143 2.1062 1.1574 1.1258 1.0681 4.8175 4.4195 6.0061 6.8008 1.0395 1.0391 1.0593 1.0966 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