Gaussian 09 GINC-KIMIK2019 CBGUSER 000043714 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.20679999999993 0 1 AuxInfo=1/0/N:12,11,14,10,8,13,15,7,6,4,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29SNN2C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s1s2s3;s6s8;s4;s6;s2;s2;s1s13;s7;s8;s10;s11;s11;s11;s13;s12;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20476.inp" -scrdir="/scratch/" chk=000043714.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043714 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 4 5 6 6 6 7 8 8 10 11 11 11 12 12 12 13 13 14 14 14 15 9 15 9 13 14 5 9 5 7 11 8 7 10 12 16 10 17 18 19 20 21 23 24 25 15 22 26 27 28 29 1.7906 1.7481 1.389 1.3847 1.4499 1.4064 1.2878 1.3919 1.395 1.4938 1.3921 1.395 1.3946 1.4914 1.0875 1.3948 1.0868 1.0869 1.0952 1.0956 1.0942 1.0954 1.0953 1.0945 1.3394 1.0805 1.0954 1.0951 1.0947 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 13 5 5 5 7 3 3 4 7 7 10 4 4 6 5 5 10 1 1 2 6 6 8 4 4 4 19 19 20 6 6 6 23 23 24 2 2 15 2 2 2 26 26 27 1 1 13 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 13 14 14 9 7 11 11 4 8 8 10 12 12 6 16 16 10 17 17 2 3 3 8 18 18 19 20 21 20 21 21 23 24 25 24 25 25 15 22 22 26 27 28 27 28 28 13 29 29 90.6535 113.3382 123.0678 123.5757 115.8252 119.7811 121.1817 119.0371 120.5741 119.0018 120.424 120.004 120.0396 119.9564 120.0001 120.224 119.7754 119.7868 120.7843 119.4287 109.0901 119.1687 131.7411 120.004 120.7117 119.2842 111.0363 111.467 110.6665 106.5634 109.204 107.7543 111.0755 111.2369 110.0628 106.9729 108.7475 108.6436 115.6913 118.36 125.9484 111.695 110.5946 110.1066 107.5997 108.2454 108.4929 111.2147 123.0198 125.7652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 13 13 14 14 9 9 14 14 9 9 9 13 13 13 9 9 5 5 7 7 11 11 5 5 11 11 5 5 5 7 7 7 3 3 4 4 10 10 12 12 7 7 12 12 7 7 7 10 10 10 5 5 17 17 2 2 22 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 13 13 13 13 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 14 14 5 5 9 9 5 5 5 5 7 7 7 7 11 11 11 11 11 11 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 12 12 10 10 10 10 15 15 15 15 2 3 13 29 1 3 1 3 15 22 15 22 26 27 28 26 27 28 4 8 1 2 3 8 3 8 6 16 6 16 19 20 21 19 20 21 10 17 10 17 4 16 4 16 8 18 8 18 23 24 25 23 24 25 6 18 6 18 1 29 1 29 -0.8565 179.1074 0.3338 -179.4979 1.1859 -178.7718 179.6767 -0.2811 -1.0026 179.1507 -179.4845 0.6687 165.3949 45.5846 -74.3091 -16.2684 -136.0787 104.0276 90.0195 -89.9975 0.0392 179.9935 179.9718 -0.011 -0.0568 179.9605 0.0016 179.7479 -179.9705 -0.2242 45.5922 164.2409 -75.856 -134.4361 -15.7874 104.1157 -179.9692 -0.1482 0.0139 179.8349 0.0049 -179.7426 179.9943 0.2469 -0.002 179.9128 -179.9915 -0.0766 32.4993 151.5382 -87.9939 -147.5113 -28.4724 91.9956 -0.0073 -179.9234 -179.8307 0.2532 0.2965 -179.8774 -179.87 -0.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6907 LenP2D= 22696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.41D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00261 0.00648 0.00874 0.01356 0.01561 0.01643 0.01726 0.02112 0.02140 0.02150 0.02157 0.02166 0.02176 0.02379 0.02508 0.02576 0.02978 0.03355 0.03870 0.06869 0.07167 0.07201 0.07259 0.07349 0.07600 0.09081 0.09812 0.15347 0.15779 0.15931 0.15992 0.15999 0.16000 0.16002 0.16007 0.16043 0.16056 0.16094 0.16209 0.16248 0.21216 0.21806 0.22599 0.23756 0.24345 0.24620 0.24887 0.24990 0.25144 0.26557 0.27369 0.29663 0.33137 0.33647 0.34168 0.34189 0.34202 0.34206 0.34222 0.34248 0.34291 0.34412 0.34714 0.35144 0.35188 0.35322 0.35961 0.36040 0.37664 0.41562 0.42407 0.43479 0.45097 0.46207 0.46462 0.46712 0.48116 0.50780 0.55756 0.75382 RFO step: Lambda=-3.37785303D-07. 1 2 3 0.00203456 0.00000190 0.00000000 0.00000214 0.00000156 0.00000156 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 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 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 3.57763 3.43354 2.65286 2.65668 2.77976 2.68327 2.44282 2.70500 2.67556 2.86794 2.68191 2.67868 2.67930 2.87166 2.07539 2.66289 2.06934 2.07293 2.08946 2.08546 2.09222 2.08782 2.08735 2.09365 2.58139 2.05969 2.08201 2.08467 2.08667 2.05237 1.55743 2.02481 2.08464 2.17347 2.20008 2.06373 2.11215 2.10695 2.12368 2.07137 2.08569 2.05632 2.11271 2.11413 2.14332 2.06436 2.07550 2.10912 2.06640 2.10766 1.87761 2.25022 2.15507 2.10772 2.08903 2.08643 1.93753 1.93631 1.95083 1.89244 1.86361 1.88016 1.94746 1.94532 1.94119 1.88421 1.87054 1.87143 2.01314 2.07112 2.19892 1.90484 1.91964 1.92784 1.91542 1.91549 1.88054 1.95173 2.09894 2.23252 -0.00644 3.11000 0.00117 -3.14129 0.01059 -3.10754 3.12857 0.01044 -0.01051 3.13345 -3.12715 0.01681 3.05966 0.95744 -1.11613 -0.10769 -2.20991 1.99970 1.27205 -1.94509 0.07149 -3.09885 3.08864 0.02320 -0.02444 -3.08987 0.00222 -3.13490 3.11538 -0.02173 0.78891 2.89443 -1.28985 -2.32346 -0.21794 1.88096 -3.09764 0.03905 -0.02991 3.10677 -0.02095 3.11614 3.11277 -0.03333 0.01433 -3.12312 -3.11938 0.02635 0.55270 2.66069 -1.53505 -2.59703 -0.48904 1.59841 0.01078 -3.13495 -3.12579 0.01167 0.00467 -3.13597 -3.13949 0.00305 0.00006 -0.00006 -0.00001 -0.00003 0.00000 0.00011 0.00001 -0.00012 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00014 0.00001 -0.00011 0.00010 -0.00015 0.00010 0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 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 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00007 -0.00007 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00035 0.00003 0.00017 0.00018 -0.00005 0.00018 0.00018 0.00000 -0.00002 -0.00006 -0.00002 0.00003 -0.00005 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00007 0.00014 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00011 -0.00004 0.00000 0.00005 -0.00022 0.00002 -0.00030 0.00028 -0.00009 0.00016 -0.00009 -0.00005 0.00003 0.00002 0.00004 -0.00007 0.00003 0.00008 -0.00011 0.00002 0.00002 0.00006 -0.00009 -0.00001 -0.00001 0.00002 -0.00009 -0.00011 0.00007 0.00026 -0.00025 0.00013 -0.00001 -0.00005 -0.00007 0.00011 0.00000 0.00002 -0.00006 -0.00003 0.00009 0.00000 -0.00005 0.00002 0.00007 0.00004 -0.00008 -0.00003 0.00022 -0.00019 -0.00016 -0.00022 0.00014 0.00002 0.00016 0.00020 0.00028 0.00033 -0.00006 -0.00009 -0.00019 -0.00022 -0.00087 -0.00094 -0.00081 -0.00074 -0.00080 -0.00068 -0.00029 -0.00055 -0.00043 -0.00049 -0.00037 -0.00012 -0.00040 -0.00015 0.00017 0.00018 0.00019 0.00021 0.00072 0.00092 0.00105 0.00070 0.00089 0.00102 0.00012 0.00021 -0.00012 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00028 0.00003 -0.00025 0.00006 0.00058 0.00068 0.00064 0.00055 0.00065 0.00060 0.00033 0.00002 0.00024 -0.00007 -0.00008 0.00005 -0.00004 0.00009 0.00065 -0.00049 -0.00008 -0.00014 0.00005 -0.00003 -0.00012 0.00010 0.00000 0.00008 -0.00004 -0.00003 0.00005 0.00007 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00015 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00002 0.00000 -0.00010 0.00003 -0.00009 0.00006 0.00018 -0.00004 0.00026 -0.00022 0.00010 -0.00021 0.00011 0.00005 0.00000 -0.00005 -0.00004 0.00008 -0.00004 -0.00010 0.00013 -0.00003 -0.00012 0.00010 0.00002 0.00002 0.00000 -0.00003 0.00011 0.00016 -0.00017 -0.00030 0.00025 -0.00006 0.00002 0.00005 0.00010 -0.00014 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00007 0.00019 -0.00005 -0.00010 -0.00004 0.00008 0.00021 0.00019 -0.00039 0.00030 0.00040 -0.00028 0.00021 -0.00028 -0.00037 -0.00037 -0.00047 0.00008 0.00005 0.00018 0.00015 0.00313 0.00319 0.00300 0.00303 0.00308 0.00290 -0.00113 -0.00120 -0.00037 -0.00026 0.00007 0.00015 0.00008 0.00016 -0.00021 -0.00023 -0.00021 -0.00023 0.00150 0.00131 0.00123 0.00151 0.00132 0.00123 0.00018 0.00004 0.00011 -0.00002 0.00001 0.00003 0.00005 0.00007 0.00026 -0.00008 0.00022 -0.00011 -0.00162 -0.00175 -0.00171 -0.00158 -0.00171 -0.00167 -0.00032 0.00001 -0.00018 0.00015 0.00018 -0.00035 0.00021 -0.00033 0.00030 -0.00046 0.00008 0.00004 0.00000 0.00016 0.00006 0.00009 -0.00003 0.00002 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00009 0.00010 -0.00004 -0.00002 -0.00004 0.00006 0.00001 -0.00005 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00010 0.00017 -0.00007 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00010 -0.00004 0.00000 0.00006 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00007 -0.00003 0.00010 -0.00007 0.00014 -0.00004 -0.00003 0.00000 0.00000 0.00018 0.00040 -0.00058 0.00014 0.00019 -0.00014 0.00023 -0.00012 -0.00017 -0.00009 -0.00014 0.00002 -0.00004 -0.00001 -0.00007 0.00226 0.00225 0.00219 0.00229 0.00228 0.00222 -0.00143 -0.00175 -0.00080 -0.00075 -0.00030 0.00003 -0.00032 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 0.00223 0.00223 0.00228 0.00220 0.00221 0.00226 0.00030 0.00026 -0.00001 -0.00005 0.00004 0.00004 0.00005 0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00104 -0.00107 -0.00107 -0.00103 -0.00106 -0.00107 0.00001 0.00003 0.00005 0.00007 0.00010 -0.00030 0.00016 -0.00024 3.57793 3.43308 2.65295 2.65672 2.77977 2.68343 2.44288 2.70510 2.67553 2.86796 2.68184 2.67868 2.67930 2.87166 2.07540 2.66291 2.06933 2.07293 2.08947 2.08544 2.09221 2.08781 2.08735 2.09366 2.58141 2.05969 2.08199 2.08469 2.08667 2.05238 1.55743 2.02480 2.08455 2.17358 2.20004 2.06371 2.11211 2.10701 2.12369 2.07132 2.08571 2.05632 2.11274 2.11410 2.14332 2.06436 2.07549 2.10910 2.06642 2.10766 1.87751 2.25039 2.15500 2.10774 2.08902 2.08642 1.93755 1.93637 1.95072 1.89241 1.86361 1.88022 1.94748 1.94532 1.94122 1.88418 1.87054 1.87141 2.01307 2.07108 2.19903 1.90477 1.91978 1.92780 1.91539 1.91549 1.88054 1.95191 2.09935 2.23193 -0.00630 3.11019 0.00103 -3.14107 0.01047 -3.10771 3.12848 0.01030 -0.01049 3.13341 -3.12716 0.01675 3.06191 0.95969 -1.11395 -0.10541 -2.20763 2.00192 1.27063 -1.94684 0.07069 -3.09960 3.08834 0.02323 -0.02476 -3.08987 0.00217 -3.13495 3.11536 -0.02176 0.79113 2.89666 -1.28757 -2.32126 -0.21573 1.88322 -3.09733 0.03931 -0.02992 3.10672 -0.02091 3.11619 3.11282 -0.03327 0.01430 -3.12317 -3.11942 0.02630 0.55166 2.65962 -1.53612 -2.59807 -0.49010 1.59734 0.01079 -3.13492 -3.12573 0.01174 0.00477 -3.13627 -3.13933 0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000032 0.007342 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.685338e-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 1 1 2 2 2 3 3 4 4 4 5 6 6 6 7 8 8 10 11 11 11 12 12 12 13 13 14 14 14 15 9 15 9 13 14 5 9 5 7 11 8 7 10 12 16 10 17 18 19 20 21 23 24 25 15 22 26 27 28 29 1.8932 1.817 1.4038 1.4059 1.471 1.4199 1.2927 1.4314 1.4158 1.5177 1.4192 1.4175 1.4178 1.5196 1.0983 1.4091 1.095 1.0969 1.1057 1.1036 1.1072 1.1048 1.1046 1.1079 1.366 1.0899 1.1018 1.1032 1.1042 1.0861 -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 = -0.0001|-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 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 9 9 9 13 5 5 5 7 3 3 4 7 7 10 4 4 6 5 5 10 1 1 2 6 6 8 4 4 4 19 19 20 6 6 6 23 23 24 2 2 15 2 2 2 26 26 27 1 1 13 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 13 14 14 9 7 11 11 4 8 8 10 12 12 6 16 16 10 17 17 2 3 3 8 18 18 19 20 21 20 21 21 23 24 25 24 25 25 15 22 22 26 27 28 27 28 28 13 29 29 89.2343 116.0128 119.4412 124.5308 126.0554 118.2432 121.0172 120.7192 121.6778 118.6806 119.5013 117.8184 121.0491 121.1309 122.8032 118.279 118.9173 120.8435 118.3958 120.7601 107.5794 128.9282 123.4763 120.7634 119.6926 119.5436 111.0121 110.9427 111.7741 108.429 106.7771 107.725 111.5815 111.4586 111.2219 107.9573 107.1738 107.2253 115.3446 118.6662 125.989 109.139 109.9871 110.457 109.7456 109.7497 107.7472 111.8257 120.2606 127.9137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 9 9 13 13 14 14 9 9 14 14 9 9 9 13 13 13 9 9 5 5 7 7 11 11 5 5 11 11 5 5 5 7 7 7 3 3 4 4 10 10 12 12 7 7 12 12 7 7 7 10 10 10 5 5 17 17 2 2 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 13 13 13 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 14 14 5 5 9 9 5 5 5 5 7 7 7 7 11 11 11 11 11 11 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 12 12 10 10 10 10 15 15 15 2 3 13 29 1 3 1 3 15 22 15 22 26 27 28 26 27 28 4 8 1 2 3 8 3 8 6 16 6 16 19 20 21 19 20 21 10 17 10 17 4 16 4 16 8 18 8 18 23 24 25 23 24 25 6 18 6 18 1 29 1 -0.3689 178.1899 0.0668 -179.9829 0.6067 -178.0492 179.2539 0.598 -0.6024 179.5332 -179.1724 0.9633 175.3054 54.8574 -63.9498 -6.1704 -126.6184 114.5744 72.8833 -111.4454 4.0961 -177.5511 176.9661 1.3295 -1.4002 -177.0368 0.1269 -179.6167 178.4983 -1.2453 45.2011 165.8386 -73.9028 -133.1247 -12.4872 107.7713 -177.4815 2.2373 -1.7138 178.0049 -1.2003 178.5418 178.3485 -1.9095 0.8209 -178.9417 -178.7274 1.51 31.6672 152.4462 -87.9519 -148.799 -28.02 91.5819 0.6178 -179.6193 -179.0943 0.6686 0.2677 -179.6779 -179.8794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 204.20679999999993 AuxInfo=1/0/N:12,11,14,10,8,13,15,7,6,4,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29SNN2C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s1s2s3;s6s8;s4;s6;s2;s2;s1s13;s7;s8;s10;s11;s11;s11;s13;s12;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.600500 0.000000 2.666966 2.443312 0.000000 3.324563 4.460849 2.430381 0.000000 2.789155 3.644601 1.406416 1.391875 0.000000 4.557296 6.278935 4.190103 2.416154 2.783776 0.000000 4.189669 5.743730 3.702003 1.394960 2.410804 1.394974 0.000000 3.314147 4.436153 2.411303 2.416113 1.392084 2.415789 2.789699 0.000000 1.790624 1.389014 1.287840 3.152564 2.283547 4.890746 4.393535 3.131795 0.000000 4.181425 5.724518 3.689465 2.789855 2.410938 1.394630 2.415917 1.394826 4.378621 0.000000 3.755829 4.428458 2.881435 1.493762 2.514279 3.776089 2.489986 3.792151 3.396987 4.283478 0.000000 5.839823 7.733444 5.681495 3.782323 4.275184 1.491408 2.500642 3.781278 6.349505 2.499303 4.989223 0.000000 2.558232 1.384728 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5.498617 3.938658 2.151646 3.410978 3.984926 2.597688 4.557867 4.488842 4.784500 1.095619 4.953451 6.224687 6.133953 5.990417 2.349349 5.522708 5.852063 1.756091 0.000000 3.232080 4.025709 3.079413 2.140607 2.938240 4.339281 3.111727 4.216002 3.156868 4.782710 1.094168 5.538344 4.562035 4.863279 4.301861 3.280602 5.020910 5.848455 1.784622 1.768811 0.000000 3.614532 2.122835 4.516697 6.281695 5.572777 7.988283 7.474340 6.241001 3.309026 7.440126 6.132159 9.366815 1.080516 2.712101 2.158882 8.166555 6.058143 8.100133 6.026385 7.132754 5.456072 0.000000 6.505815 8.291761 6.163864 4.031078 4.780009 2.144545 2.663853 4.517297 6.910824 3.354608 5.015755 1.095381 8.905804 9.184502 8.238005 2.471347 5.454230 3.689248 5.764082 4.748613 5.654832 9.982795 0.000000 6.478205 8.272072 6.160107 4.529477 4.781842 2.146485 3.370183 4.021176 6.895087 2.648288 5.832896 1.095301 8.871927 9.169362 8.198785 3.697849 4.709896 2.456201 6.493994 5.861466 6.440420 9.944983 1.760687 0.000000 5.815832 7.970920 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-2.5528 1.6582 51.6599 21.0134 -25.6590 1.1283 7.1238 -9.0772 -8.4676 0.1552 1.1079 -18.7450 -3446.6932 -763.1998 -586.8200 43.8553 -33.5031 -0.1553 -10.6324 -10.4792 17.9864 -745.6933 -733.0413 -210.4389 -17.9786 16.8562 -3.9283 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 0 204.20679999999993 AuxInfo=1/0/N:12,11,14,10,8,13,15,7,6,4,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29SNN2C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s1s2s3;s6s8;s4;s6;s2;s2;s1s13;s7;s8;s10;s11;s11;s11;s13;s12;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675886 0.000000 2.886306 2.375658 0.000000 3.728793 4.518229 2.489959 0.000000 3.335153 3.714941 1.419927 1.431426 0.000000 5.464085 6.539845 4.280379 2.487662 2.862000 0.000000 4.806162 5.884795 3.759251 1.415846 2.443708 1.417494 0.000000 4.220715 4.658899 2.442252 2.462500 1.419204 2.457590 2.800478 0.000000 1.893199 1.403834 1.292686 3.228939 2.418240 5.178864 4.548617 3.432811 0.000000 5.196790 5.996832 3.741245 2.847025 2.459769 1.417823 2.428024 1.409143 4.701293 0.000000 3.728965 4.359294 2.960723 1.517651 2.567314 3.871129 2.550135 3.861080 3.322684 4.364082 0.000000 6.800725 8.046403 5.799928 3.875495 4.381317 1.519615 2.557443 3.854685 6.673905 2.558755 5.104217 0.000000 2.648171 1.405855 3.599110 5.466961 4.798519 7.497950 6.798421 5.731795 2.382918 7.012511 5.158966 8.963688 0.000000 4.099345 1.470988 2.847161 5.151342 4.259911 7.107256 6.511812 5.091346 2.482861 6.470541 5.014508 8.625059 2.546511 0.000000 1.816951 2.342334 3.892670 5.291045 4.790259 7.202981 6.499582 5.701098 2.606449 6.834769 5.009849 8.582913 1.366010 3.736540 0.000000 5.433369 6.631049 4.646960 2.164287 3.434429 2.172782 1.098251 3.898620 5.335577 3.423432 2.732456 2.753722 7.467598 7.286283 7.100243 0.000000 4.474778 4.560842 2.636941 3.445878 2.165963 3.452847 3.895275 1.095046 3.535160 2.182477 4.729808 4.739441 5.639248 4.853910 5.738538 4.993296 0.000000 6.030774 6.796752 4.612020 3.943908 3.448312 2.180438 3.427411 2.171025 5.556422 1.096946 5.460864 2.768918 7.801174 7.209836 7.629795 4.336390 2.510147 0.000000 4.025117 3.935895 2.756414 2.174676 2.795983 4.566362 3.349667 4.149458 3.162226 4.863059 1.105697 5.868247 4.863444 4.325753 5.001550 3.618694 4.866661 5.936007 0.000000 4.684488 5.422812 4.025890 2.172197 3.469885 4.064592 2.653164 4.622717 4.422956 4.856246 1.103578 5.051053 6.169778 6.028747 5.964168 2.381454 5.580651 5.932538 1.792190 0.000000 2.996569 4.045780 3.154205 2.185327 2.994984 4.480284 3.214591 4.312540 3.073988 4.904716 1.107157 5.701185 4.570305 4.963824 4.216983 3.373699 5.102074 5.984944 1.776254 1.785400 0.000000 3.713614 2.152791 4.508807 6.475281 5.787553 8.539291 7.832008 6.698817 3.375384 8.016497 6.088269 10.017945 1.089942 2.774383 2.191750 8.490772 6.525022 8.780618 5.679462 7.071040 5.515806 0.000000 7.350796 8.540615 6.297514 4.129924 4.900777 2.182880 2.732525 4.604477 7.189199 3.425164 5.131170 1.104829 9.475431 9.077761 9.115448 2.523082 5.558451 3.751441 5.885614 4.847661 5.811190 10.519465 0.000000 7.521807 8.590630 6.288006 4.639788 4.904543 2.181155 3.434126 4.108177 7.252021 2.717544 5.961583 1.104579 9.576176 9.057165 9.273744 3.754196 4.819059 2.512062 6.621953 5.973862 6.613474 10.609228 1.786964 0.000000 6.827983 8.395857 6.280093 4.361570 4.878137 2.180723 3.079545 4.363032 6.996337 3.106556 5.533799 1.107911 9.177719 9.126662 8.641359 3.175138 5.213268 3.232355 6.417442 5.480963 5.948849 10.255637 1.780722 1.781110 0.000000 4.759344 2.107219 3.922048 6.176249 5.338994 8.193420 7.557660 6.177840 3.387642 7.562655 5.900623 9.712248 2.634387 1.101754 3.980743 8.292582 5.899781 8.289782 5.167298 6.880666 5.754230 2.404290 10.153512 10.156714 10.194677 0.000000 4.482585 2.118986 2.774089 4.779809 4.077417 6.832234 6.132901 5.032619 2.748121 6.336039 4.505749 8.329249 3.293082 1.103162 4.370164 6.828231 4.957022 7.142744 3.653141 5.430324 4.630540 3.586453 8.665568 8.778893 8.922639 1.803350 0.000000 4.507866 2.125676 2.891668 5.336379 4.223209 6.984072 6.600540 4.762744 2.817975 6.158862 5.496055 8.481583 3.232822 1.104219 4.329869 7.481771 4.314631 6.765383 4.874279 6.533105 5.559339 3.485927 9.018757 8.788697 9.012594 1.804260 1.782943 0.000000 2.543563 3.386710 4.947972 6.163475 5.755965 8.006340 7.298328 6.628966 3.672318 7.690478 5.822024 9.321384 2.206529 4.720775 1.086068 7.829503 6.675598 8.461333 5.893507 6.699223 4.918466 2.673972 9.855800 10.048424 9.278487 4.818168 5.379062 5.322091 0.000000 1.2059139 0.2856355 0.2724036 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= 183 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6821 LenP2D= 22304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.06D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -972.013257419311 -971.932359450190 0.080897969121 -972.193213143412 -0.260853693222 -972.278671368612 -0.085458225200 -972.333238085517 -0.054566716905 -972.342265780821 -0.009027695304 -972.343106385371 -0.000840604550 -972.343182517667 -0.000076132295 -972.343198582546 -0.000016064880 -972.343199737485 -0.000001154938 -972.343265882902 -0.000066145417 -972.343266083105 -0.000000200204 -972.343266018238 0.000000064868 -972.343266147361 -0.000000129123 -972.343266169362 -0.000000022002 -972.343266169578 -0.000000000216 -972.343266169601 -0.000000000023 -972.343266169604 -0.000000000004 -972.343266170 18 9.695344202042e+02 -4.435491285340e+03 1.416505670431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30206897e+00 -1.39965338e-01 2.56514473e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028161407 -0.030048539 0.021293530 -0.002826309 0.010374659 -0.004223173 0.017919211 0.024085617 -0.016293652 -0.006575819 0.014576930 0.019930396 0.006222619 0.005057186 -0.013693848 -0.014542886 -0.002994586 0.001475167 -0.000014742 -0.001111493 -0.002041501 -0.005639905 -0.010822591 -0.012154859 -0.004348916 0.004363958 -0.002473416 0.004221384 -0.004250018 -0.008144241 0.001045106 0.008692302 0.002051317 -0.008802804 0.000082772 -0.000683136 0.029027825 0.004568690 -0.003042311 -0.000080249 0.007199046 -0.006843296 0.011218383 -0.021868468 0.016334226 -0.002521582 0.003153517 0.004357560 0.005238419 0.000155434 -0.003776501 -0.004470457 -0.003743901 -0.003230928 0.006990454 0.002499571 -0.002344785 -0.004435026 0.000391736 0.004235354 0.007789046 -0.000966123 0.004590129 0.006570232 -0.000176965 0.000109035 -0.004076437 0.002646388 0.004733533 -0.003330895 -0.003981371 -0.003947324 -0.004215612 -0.006377469 0.005012337 0.003471691 -0.003294778 0.004078039 -0.004282214 0.004047709 -0.000017383 -0.000338648 0.000978162 -0.007746649 -0.001050463 -0.003237374 0.002456380 0.030048539 0.009406059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.366103412212 -972.366826477421 -0.000723065209 -972.366820692167 0.000005785254 -972.366828921016 -0.000008228849 -972.366829880043 -0.000000959027 -972.367016444788 -0.000186564745 -972.367016734094 -0.000000289306 -972.367016672558 0.000000061536 -972.367016750077 -0.000000077519 -972.367016753357 -0.000000003280 -972.367016754337 -0.000000000980 -972.367016754390 -0.000000000053 -972.367016754403 -0.000000000013 -972.367016754399 0.000000000004 -972.367016754 14 9.683706071602e+02 -4.359861384824e+03 1.379382720414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.108283 -14.060595 -13.986256 -9.999313 -9.954071 -9.941791 -9.929782 -9.927957 -9.902101 -9.898937 -9.888615 -9.888021 -9.886800 -9.881914 -9.878942 -7.709182 -5.731343 -5.727393 -5.719600 -0.921110 -0.839934 -0.761040 -0.752512 -0.697544 -0.680927 -0.660695 -0.650189 -0.610623 -0.603761 -0.559460 -0.528267 -0.515876 -0.493505 -0.472927 -0.440689 -0.425666 -0.412732 -0.409381 -0.394983 -0.391841 -0.369312 -0.368424 -0.361615 -0.353935 -0.351082 -0.347587 -0.337299 -0.322547 -0.316945 -0.302260 -0.293478 -0.290102 -0.269444 -0.246842 -0.242959 -0.204866 -0.178930 -0.168566 -0.035650 -0.027223 -0.020707 -0.006991 0.007392 0.028049 0.080250 0.089388 0.100003 0.105637 0.109034 0.115602 0.120977 0.134499 0.148913 0.153650 0.156837 0.158420 0.166417 0.171781 0.176284 0.184581 0.188741 0.189351 0.200599 0.210796 0.214504 0.234451 0.244187 0.247705 0.255632 0.266406 0.269015 0.281810 0.286601 0.292757 0.298771 0.302913 0.310788 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|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 0.74109 1.22727 0.97869 1.00681 1.09538 0.85884 1.79320 1.80128 1.79980 0.21112 0.21042 0.21061 0.63933 0.73481 0.71635 0.41435 0.69758 0.65676 1.15914 0.83115 0.82477 0.66906 0.95566 1.07864 1.06151 0.04691 0.26365 0.23183 1.15946 0.83066 0.85228 0.74728 0.93810 1.02119 1.04370 -0.12135 0.31168 0.26367 1.17440 0.81392 0.75474 0.39852 0.90918 0.80992 0.85733 -0.11986 0.10475 -0.04142 1.17437 0.81397 0.75822 0.41963 0.82839 0.84669 0.90433 -0.05297 0.13081 0.02638 1.17441 0.81407 0.75655 0.38170 0.89134 0.80861 0.87572 -0.12087 0.08173 -0.12586 1.17438 0.81397 0.74897 0.56566 0.91003 0.82251 0.88328 0.16701 0.24641 0.23423 1.17438 0.81404 0.75258 0.53111 0.91608 0.81097 0.88842 0.06899 0.21714 0.19055 1.17452 0.81421 0.76683 0.50131 0.85919 0.83307 0.82970 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AuxInfo=1/0/N:12,11,14,10,8,13,15,7,6,4,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29SNN2C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s1s2s3;s6s8;s4;s6;s2;s2;s1s13;s7;s8;s10;s11;s11;s11;s13;s12;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000043714 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.20679999999993 0 1 AuxInfo=1/0/N:12,11,14,10,8,13,15,7,6,4,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29SNN2C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s1s2s3;s6s8;s4;s6;s2;s2;s1s13;s7;s8;s10;s11;s11;s11;s13;s12;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21697.inp" -scrdir="/scratch/" chk=000043714-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 000043714 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000217 0.000052 0.098720 0.032103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.427970e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.7410227934 186 428 186 58 58 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 29 29 29 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 0 204.20679999999993 AuxInfo=1/0/N:12,11,14,10,8,13,15,7,6,4,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29SNN2C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s1s2s3;s6s8;s4;s6;s2;s2;s1s13;s7;s8;s10;s11;s11;s11;s13;s12;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675887 0.000000 2.886306 2.375658 0.000000 3.728793 4.518229 2.489959 0.000000 3.335153 3.714941 1.419927 1.431426 0.000000 5.464085 6.539845 4.280379 2.487662 2.862000 0.000000 4.806162 5.884795 3.759251 1.415846 2.443708 1.417494 0.000000 4.220716 4.658899 2.442252 2.462500 1.419205 2.457590 2.800478 0.000000 1.893199 1.403835 1.292686 3.228939 2.418239 5.178863 4.548617 3.432811 0.000000 5.196790 5.996832 3.741245 2.847026 2.459769 1.417823 2.428024 1.409143 4.701293 0.000000 3.728964 4.359294 2.960723 1.517650 2.567314 3.871129 2.550135 3.861080 3.322683 4.364081 0.000000 6.800725 8.046403 5.799929 3.875496 4.381317 1.519615 2.557443 3.854686 6.673905 2.558755 5.104217 0.000000 2.648171 1.405856 3.599110 5.466962 4.798519 7.497951 6.798421 5.731796 2.382919 7.012511 5.158966 8.963688 0.000000 4.099345 1.470987 2.847161 5.151343 4.259911 7.107256 6.511812 5.091346 2.482861 6.470541 5.014508 8.625059 2.546511 0.000000 1.816951 2.342334 3.892670 5.291045 4.790259 7.202981 6.499582 5.701098 2.606449 6.834769 5.009849 8.582913 1.366010 3.736540 0.000000 5.433369 6.631049 4.646960 2.164286 3.434428 2.172782 1.098250 3.898620 5.335576 3.423432 2.732457 2.753722 7.467599 7.286283 7.100243 0.000000 4.474778 4.560842 2.636941 3.445879 2.165963 3.452847 3.895275 1.095046 3.535161 2.182477 4.729808 4.739441 5.639248 4.853910 5.738538 4.993295 0.000000 6.030774 6.796752 4.612020 3.943909 3.448312 2.180438 3.427411 2.171025 5.556422 1.096946 5.460864 2.768918 7.801174 7.209836 7.629795 4.336389 2.510147 0.000000 4.025118 3.935895 2.756414 2.174676 2.795983 4.566362 3.349667 4.149458 3.162226 4.863059 1.105696 5.868247 4.863445 4.325754 5.001551 3.618693 4.866662 5.936007 0.000000 4.684488 5.422813 4.025891 2.172198 3.469885 4.064593 2.653164 4.622718 4.422955 4.856246 1.103580 5.051053 6.169779 6.028748 5.964169 2.381454 5.580652 5.932538 1.792190 0.000000 2.996569 4.045780 3.154205 2.185327 2.994983 4.480284 3.214591 4.312540 3.073987 4.904716 1.107157 5.701185 4.570305 4.963825 4.216983 3.373699 5.102074 5.984944 1.776253 1.785400 0.000000 3.713614 2.152792 4.508807 6.475281 5.787553 8.539291 7.832008 6.698817 3.375384 8.016497 6.088269 10.017945 1.089942 2.774383 2.191750 8.490772 6.525022 8.780618 5.679462 7.071041 5.515806 0.000000 7.350796 8.540615 6.297514 4.129924 4.900777 2.182881 2.732525 4.604477 7.189198 3.425164 5.131170 1.104829 9.475431 9.077761 9.115447 2.523081 5.558451 3.751441 5.885614 4.847661 5.811190 10.519465 0.000000 7.521807 8.590631 6.288007 4.639788 4.904543 2.181155 3.434126 4.108177 7.252020 2.717544 5.961583 1.104579 9.576177 9.057165 9.273745 3.754195 4.819059 2.512062 6.621953 5.973862 6.613474 10.609229 1.786964 0.000000 6.827983 8.395857 6.280093 4.361569 4.878137 2.180724 3.079545 4.363032 6.996336 3.106556 5.533799 1.107911 9.177719 9.126662 8.641359 3.175138 5.213268 3.232355 6.417442 5.480963 5.948849 10.255637 1.780722 1.781111 0.000000 4.759343 2.107219 3.922048 6.176249 5.338994 8.193420 7.557660 6.177840 3.387642 7.562655 5.900623 9.712248 2.634386 1.101753 3.980742 8.292581 5.899781 8.289782 5.167299 6.880666 5.754229 2.404289 10.153512 10.156714 10.194677 0.000000 4.482584 2.118986 2.774089 4.779809 4.077417 6.832234 6.132901 5.032619 2.748121 6.336039 4.505749 8.329250 3.293083 1.103163 4.370164 6.828231 4.957022 7.142744 3.653141 5.430324 4.630539 3.586452 8.665568 8.778894 8.922639 1.803350 0.000000 4.507866 2.125676 2.891668 5.336379 4.223209 6.984072 6.600541 4.762744 2.817976 6.158861 5.496055 8.481584 3.232822 1.104219 4.329869 7.481771 4.314631 6.765383 4.874280 6.533105 5.559339 3.485927 9.018757 8.788698 9.012594 1.804260 1.782943 0.000000 2.543563 3.386711 4.947973 6.163475 5.755965 8.006340 7.298327 6.628966 3.672318 7.690478 5.822024 9.321384 2.206529 4.720775 1.086068 7.829502 6.675598 8.461333 5.893507 6.699224 4.918466 2.673973 9.855800 10.048424 9.278487 4.818168 5.379062 5.322092 0.000000 C12H14N2S 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 0 204.20679999999993 AuxInfo=1/0/N:12,11,14,10,8,13,15,7,6,4,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29SNN2C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s1s2s3;s6s8;s4;s6;s2;s2;s1s13;s7;s8;s10;s11;s11;s11;s13;s12;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2059139 0.2856355 0.2724036 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= 7503 NPrTT= 37484 LenC2= 6821 LenP2D= 22304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.06D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -972.061751886764 -971.898101242740 0.163650644024 -972.195278671275 -0.297177428535 -972.317281048350 -0.122002377075 -972.352336932717 -0.035055884367 -972.365721002963 -0.013384070245 -972.366754541726 -0.001033538764 -972.366848306448 -0.000093764722 -972.366883068601 -0.000034762153 -972.366885846253 -0.000002777653 -972.367005045143 -0.000119198889 -972.367005048154 -0.000000003011 -972.367005225395 -0.000000177241 -972.367005375119 -0.000000149724 -972.367005439101 -0.000000063982 -972.367005440171 -0.000000001070 -972.367005440359 -0.000000000188 -972.367005440326 0.000000000033 -972.367005440354 -0.000000000028 -972.367005440 19 9.683705893324e+02 -4.359861348062e+03 1.379382730496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510296. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.25D-15 1.11D-09 XBig12= 4.51D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 1.67D+02 1.86D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 1.26D+00 1.57D-01. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 8.32D-04 2.53D-03. 56 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 9.77D-08 4.49D-05. 10 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 1.26D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 1.68D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.334 -2.932 137.722 5.187 -3.761 115.383 407.808 -9.738 302.161 10.438 0.381 212.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1531.100S 2017-05-10T11:09:43.000+02:00 -88.10829 -14.06059 -13.98625 -9.99932 -9.95407 -9.94179 -9.92977 -9.92795 -9.90210 -9.89894 -9.88861 -9.88802 -9.88680 -9.88191 -9.87894 -7.70918 -5.73134 -5.72740 -5.71960 -0.92111 -0.83993 -0.76104 -0.75251 -0.69754 -0.68093 -0.66069 -0.65019 -0.61062 -0.60376 -0.55946 -0.52827 -0.51588 -0.49350 -0.47293 -0.44069 -0.42567 -0.41273 -0.40938 -0.39498 -0.39184 -0.36931 -0.36842 -0.36162 -0.35394 -0.35108 -0.34759 -0.33730 -0.32255 -0.31695 -0.30226 -0.29348 -0.29010 -0.26944 -0.24684 -0.24296 -0.20486 -0.17893 -0.16856 -0.03565 -0.02722 -0.02071 -0.00699 0.00739 0.02805 0.08025 0.08938 0.10000 0.10564 0.10903 0.11560 0.12098 0.13449 0.14891 0.15364 0.15679 0.15842 0.16641 0.17178 0.17628 0.18458 0.18874 0.18935 0.20059 0.21079 0.21450 0.23445 0.24416 0.24770 0.25564 0.26639 0.26901 0.28181 0.28660 0.29275 0.29877 0.30291 0.31080 0.31992 0.32846 0.34584 0.35242 0.36409 0.37394 0.37785 0.38153 0.38683 0.39441 0.39752 0.40006 0.40829 0.41389 0.41832 0.43522 0.43828 0.44429 0.45836 0.47311 0.48919 0.49810 0.51192 0.53122 0.55014 0.55779 0.56565 0.60685 0.60896 0.62141 0.64740 0.65151 0.66891 0.67281 0.69687 0.72593 0.73337 0.76084 0.77349 0.79472 0.83867 0.84364 0.86538 0.89140 0.90652 0.92493 0.93777 0.96675 0.98433 0.99239 1.02688 1.03956 1.05367 1.06624 1.07916 1.08272 1.09824 1.12290 1.13533 1.15779 1.18850 1.19716 1.22879 1.26253 1.27476 1.31541 1.32317 1.43066 1.44658 1.50326 5.12083 5.12626 5.22477 7.42657 22.31323 22.38417 22.44642 22.53020 22.56355 22.60317 22.63801 22.64427 22.64810 22.68810 22.72064 22.80876 31.47158 31.58036 191.68068 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 S N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.206319 -0.122216 -0.046639 0.338391 0.150417 0.462480 -0.566511 -0.364227 -0.188236 -0.401299 -0.824111 -0.815190 -0.024129 -0.599096 -0.524352 0.230463 0.242096 0.228039 0.233135 0.222024 0.243071 0.254730 0.222249 0.221294 0.232366 0.212636 0.255667 0.254098 0.266530 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 S N N C C C C C C C C C C C C 0.206319 -0.122216 -0.046639 0.338391 0.150417 0.462480 -0.336049 -0.122132 -0.188236 -0.173260 -0.125880 -0.139281 0.230601 0.123306 -0.257822 0.00000 1.18373393e+00 1.46004259e-01 2.21362826e-01 2.44334437e+02 -2.93181110e+00 1.37722090e+02 5.18709623e+00 -3.76110387e+00 1.15382968e+02 -8.4598 -0.0026 -0.0020 -0.0017 1.8961 5.8562 23.8779 31.5241 31.9290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5459 31.3706 31.8181 48.8357 61.0536 113.1553 125.6187 131.8095 197.6604 206.7781 212.2568 277.1417 307.7113 339.1676 372.9493 426.4098 460.7811 472.1349 482.4488 508.4189 552.5233 563.3200 567.4666 587.4290 656.9634 661.0860 714.0375 730.0959 752.8945 810.4181 823.6885 830.1359 884.1280 913.0160 929.0431 949.8187 980.0485 1017.9580 1040.2814 1043.9307 1048.5510 1100.2851 1122.2829 1122.9817 1160.6524 1200.3297 1228.5291 1247.6277 1285.0987 1324.8721 1352.3646 1357.8351 1395.9794 1399.2356 1407.3032 1436.8885 1449.7174 1462.8419 1470.2331 1473.9079 1476.0878 1489.2262 1496.8517 1571.9113 1586.7356 1619.6328 1686.4542 2969.9578 2971.5127 2995.8761 3048.5154 3049.9408 3079.6801 3082.5445 3082.6729 3107.7313 3116.9388 3120.5799 3153.7233 3203.9412 3259.5512 3.1074 1.0593 1.0885 4.7347 4.2740 1.2183 4.3196 3.1114 3.7743 2.9009 3.6942 2.5819 4.7619 4.0007 4.7752 3.2088 4.9561 4.6455 4.3302 5.0091 3.9208 4.7280 3.7183 4.2374 1.9300 3.2910 5.5736 3.3712 5.6456 4.9291 1.4648 1.2818 1.3011 3.7648 3.4411 1.3533 1.4873 1.5017 1.8233 1.5178 1.5470 1.1804 1.4271 1.5889 1.6153 2.4567 1.8095 2.2669 1.6767 2.8205 4.0995 6.2098 1.2271 1.2521 2.9958 1.2003 1.0435 1.0504 1.2259 1.0549 1.2881 1.1735 1.6988 6.2700 6.0923 6.4309 11.3004 1.0386 1.0377 1.0333 1.0960 1.0947 1.0995 1.1004 1.1003 1.0910 1.1022 1.0885 1.0958 1.0927 1.1020 0.0010 0.0006 0.0006 0.0067 0.0094 0.0092 0.0402 0.0318 0.0869 0.0731 0.0981 0.1168 0.2657 0.2712 0.3913 0.3437 0.6200 0.6101 0.5938 0.7629 0.7052 0.8840 0.7055 0.8615 0.4908 0.8474 1.6743 1.0588 1.8855 1.9074 0.5855 0.5204 0.5992 1.8491 1.7499 0.7193 0.8417 0.9169 1.1626 0.9746 1.0021 0.8420 1.0590 1.1806 1.2820 2.0854 1.6091 2.0790 1.6315 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