Gaussian 09 GINC-KIMIK2034 CBGUSER 000126200 EM64L-G09RevD.01 1-Jul-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 292.2290999999998 0 1 AuxInfo=1/0/N:17,18,12,20,11,16,19,14,9,10,13,21,15,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1/rA:31SO1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s5s11;s2s9;s3s10;s1s6s11;s7s13;s5;s14s16;s6;s1s19;s4s8s19;s12;s17;s17;s17;s18;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28456.inp" -scrdir="/scratch/" chk=000126200.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 000126200 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 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 14 16 17 17 17 18 19 19 20 15 20 13 14 21 10 12 17 15 19 16 28 29 21 30 31 10 11 13 14 12 15 22 16 18 18 23 24 25 26 20 21 27 1.7211 1.7151 1.2256 1.2268 1.2482 1.3688 1.3719 1.4463 1.3196 1.3813 1.3672 1.0124 1.0123 1.3954 1.0146 1.0152 1.3781 1.4176 1.4463 1.4338 1.3788 1.4698 1.0826 1.5109 1.4922 1.3478 1.0931 1.0929 1.0928 1.0861 1.3791 1.4358 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 10 12 15 16 16 28 21 21 30 10 10 11 5 5 9 9 9 12 5 5 11 2 2 9 3 3 10 1 1 6 7 7 13 5 5 5 23 23 24 14 14 16 6 6 20 1 1 19 4 4 8 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 12 17 17 19 28 29 29 30 31 31 11 13 13 9 14 14 12 15 15 11 22 22 9 16 16 10 18 18 6 11 11 13 18 18 23 24 25 24 25 25 16 26 26 20 21 21 19 27 27 8 19 19 89.4562 109.3106 126.5194 124.17 109.2123 119.908 119.9926 120.0994 120.9394 122.0635 116.997 107.2528 122.232 130.5152 108.1521 127.8226 124.0253 107.2655 128.8281 123.9064 108.019 120.488 131.4918 123.3531 121.8949 114.752 125.661 119.9269 114.4121 115.8224 121.9824 122.1952 115.0037 123.2787 121.7176 109.6367 108.4557 108.4625 109.6161 109.6098 111.0317 122.8611 116.1952 120.9437 115.9117 120.283 123.8053 109.5974 121.2394 129.1632 119.0326 123.3546 117.603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 20 20 15 15 12 12 17 17 10 10 17 17 10 10 10 12 12 12 19 19 15 15 28 28 29 29 30 30 31 31 11 11 13 13 10 10 13 13 10 10 11 11 5 5 9 9 9 9 15 15 9 9 12 12 2 2 9 9 3 3 10 10 7 7 13 13 6 6 21 21 6 6 20 20 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 15 15 20 20 10 10 10 10 12 12 12 12 17 17 17 17 17 17 15 15 19 19 16 16 16 16 21 21 21 21 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 6 11 19 27 9 14 9 14 11 22 11 22 23 24 25 23 24 25 1 11 20 21 13 18 13 18 4 19 4 19 5 14 5 14 12 15 12 15 2 16 2 16 3 18 3 18 5 22 5 22 1 6 1 6 7 18 7 18 16 26 16 26 14 26 14 26 1 27 1 27 4 8 4 8 0.0036 -179.994 -0.005 179.9943 0.0143 179.9771 -179.9767 -0.0139 0.0141 179.6621 -179.9946 -0.3466 179.991 -60.349 60.3347 0.0013 119.6613 -119.6551 -0.001 179.9966 -0.0032 -179.9975 -0.0024 -179.9805 179.9756 -0.0025 -0.5725 -179.4721 179.3248 0.4251 -0.0362 179.9993 179.9649 0.0004 0.0446 -179.999 -179.9566 -0.0002 179.9997 0.0426 0.0011 -179.956 0.0077 -179.9802 179.965 -0.0229 -0.036 -179.6311 -179.9951 0.4098 -149.9477 30.0549 30.0022 -149.9952 -0.0027 179.9758 179.9551 -0.0665 -179.9908 0.031 -0.0021 -179.9803 -179.9757 0.0016 0.0476 -179.9751 0.0058 -179.9934 179.9999 0.0007 -178.8556 -0.0074 1.1506 179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9752 LenP2D= 31316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.01060 0.01072 0.01216 0.01285 0.01639 0.01673 0.01720 0.01757 0.01780 0.01810 0.01859 0.01960 0.01977 0.02037 0.02092 0.02118 0.02122 0.02156 0.02193 0.02242 0.03036 0.04017 0.04576 0.05068 0.05241 0.07646 0.07729 0.11450 0.15224 0.15469 0.15995 0.16001 0.16005 0.16013 0.16048 0.16066 0.16086 0.16377 0.21342 0.23581 0.23935 0.24098 0.24327 0.24762 0.25000 0.25000 0.25003 0.25004 0.25021 0.25094 0.25361 0.26088 0.26750 0.29816 0.30263 0.31620 0.33131 0.34475 0.34487 0.34518 0.35255 0.35670 0.35727 0.35892 0.37748 0.38403 0.39072 0.39881 0.42387 0.43921 0.45131 0.45273 0.45528 0.45608 0.46153 0.46906 0.47738 0.48427 0.49563 0.50654 0.51916 0.55490 0.59173 0.81955 0.85206 0.92821 RFO step: Lambda=-1.24312152D-07. 1 2 0.00065532 0.00000028 0.00000019 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.55694 3.37299 2.40585 2.43100 2.39848 2.62548 2.62197 2.79016 2.48982 2.63817 2.58820 1.93512 1.92074 2.60758 1.92397 1.93888 2.68260 2.75290 2.76574 2.80060 2.66443 2.73874 2.05643 2.90757 2.74331 2.62563 2.08185 2.08009 2.08006 2.06985 2.62093 2.83649 2.05540 1.52329 1.90140 2.20796 2.17382 1.98868 2.04020 2.13323 2.10975 2.07880 2.08337 2.12100 1.86545 2.07616 2.34158 1.89413 2.19469 2.19436 1.85166 2.26320 2.16833 1.91214 2.11274 2.25830 2.22395 2.04438 2.01485 2.12244 2.15358 2.00717 1.95240 2.11037 2.22041 1.95443 2.18135 2.14740 1.89401 1.92357 1.92357 1.92384 1.92390 1.87518 2.12643 2.03525 2.12151 2.01862 2.06878 2.19578 1.94179 2.12318 2.21821 2.18060 2.14176 1.96083 -0.00012 3.14144 0.00011 -3.14131 -0.00049 3.14134 3.14108 -0.00028 0.00052 -3.14142 -3.14105 0.00020 3.14134 -1.03367 1.03309 -0.00028 2.10789 -2.10853 0.00009 -3.14146 0.00000 3.14132 0.00004 -3.14152 -3.14134 0.00029 0.00093 -3.14096 3.14064 -0.00125 0.00027 -3.14156 -3.14100 0.00036 0.00004 3.14114 3.14124 -0.00085 3.14136 0.00012 0.00019 -3.14105 -0.00017 3.14077 -3.14150 -0.00055 -0.00034 -3.14155 -3.14147 0.00050 -3.13840 0.00315 0.00262 -3.13902 -0.00005 3.14151 3.14123 -0.00040 3.14118 -0.00040 0.00025 -3.14133 -3.14143 0.00016 0.00020 -3.14140 -0.00009 3.14132 -3.14139 0.00002 -3.14125 0.00063 0.00005 -3.14126 -0.00004 -0.00002 -0.00004 -0.00007 -0.00005 -0.00004 0.00007 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 0.00003 0.00001 -0.00006 -0.00002 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00005 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00027 -0.00013 -0.00004 -0.00007 -0.00004 -0.00006 0.00002 0.00000 -0.00011 -0.00005 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00011 -0.00006 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00012 0.00000 -0.00007 0.00001 0.00002 -0.00003 0.00007 0.00005 -0.00004 -0.00001 0.00003 0.00011 -0.00014 -0.00003 0.00006 -0.00003 0.00001 0.00002 -0.00004 0.00003 -0.00006 0.00003 -0.00002 -0.00002 0.00004 -0.00004 0.00006 -0.00002 0.00007 -0.00007 0.00000 -0.00004 -0.00008 0.00012 0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00006 0.00004 0.00003 0.00010 -0.00008 -0.00002 -0.00005 0.00006 -0.00002 -0.00002 0.00008 -0.00004 -0.00019 0.00005 -0.00006 -0.00009 -0.00020 -0.00017 -0.00024 -0.00003 -0.00010 0.00007 0.00004 0.00011 -0.00009 -0.00012 -0.00005 0.00008 -0.00003 -0.00012 -0.00027 -0.00002 -0.00001 -0.00005 -0.00004 -0.00030 -0.00013 -0.00006 0.00011 0.00008 0.00019 -0.00018 -0.00007 -0.00018 -0.00004 0.00014 0.00028 0.00011 -0.00018 -0.00024 -0.00052 -0.00005 0.00041 -0.00018 0.00028 0.00021 0.00029 0.00008 0.00016 0.00149 0.00162 0.00166 0.00178 -0.00002 -0.00003 0.00023 0.00022 0.00024 0.00027 -0.00023 -0.00019 -0.00002 -0.00006 -0.00001 -0.00005 0.00010 0.00025 0.00026 0.00042 -0.00100 -0.00116 -0.00117 -0.00133 -0.00036 0.00005 -0.00002 -0.00003 -0.00005 -0.00007 0.00009 0.00002 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00004 0.00002 0.00000 0.00007 0.00006 0.00002 -0.00010 -0.00002 0.00006 0.00001 -0.00006 0.00007 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00005 -0.00004 0.00000 0.00012 0.00000 0.00007 -0.00007 0.00011 0.00009 -0.00006 -0.00003 0.00004 0.00012 -0.00016 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00010 0.00010 0.00002 0.00000 -0.00002 0.00006 -0.00006 0.00000 -0.00005 0.00009 -0.00003 -0.00006 0.00005 0.00001 -0.00003 -0.00003 0.00007 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00010 0.00007 0.00004 -0.00008 -0.00014 0.00021 -0.00005 0.00008 -0.00002 0.00014 -0.00027 -0.00009 -0.00001 0.00059 0.00030 0.00039 0.00010 -0.00052 -0.00017 -0.00032 0.00002 0.00038 0.00034 0.00039 0.00016 0.00011 0.00016 -0.00016 0.00028 0.00009 0.00020 -0.00007 -0.00018 -0.00005 -0.00016 -0.00034 -0.00030 0.00103 0.00108 -0.00044 -0.00014 -0.00031 -0.00001 0.00013 0.00022 -0.00004 0.00005 -0.00030 -0.00007 -0.00011 0.00011 0.00004 0.00045 -0.00031 0.00010 0.00023 -0.00015 0.00015 -0.00023 -0.00196 -0.00244 -0.00185 -0.00233 0.00015 0.00026 -0.00005 0.00006 0.00031 0.00037 -0.00011 -0.00005 0.00016 0.00010 0.00004 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-0.00019 -0.00009 -0.00019 -0.00064 -0.00043 0.00097 0.00118 -0.00036 0.00005 -0.00048 -0.00008 -0.00005 0.00018 0.00010 0.00033 -0.00019 -0.00025 -0.00035 -0.00042 -0.00001 0.00086 -0.00049 0.00038 0.00044 0.00014 0.00023 -0.00008 -0.00046 -0.00082 -0.00019 -0.00055 0.00013 0.00023 0.00018 0.00028 0.00054 0.00064 -0.00034 -0.00024 0.00014 0.00004 0.00003 -0.00008 0.00013 0.00019 0.00017 0.00024 -0.00041 -0.00062 -0.00046 -0.00067 3.55685 3.37291 2.40580 2.43091 2.39839 2.62535 2.62209 2.79018 2.48973 2.63815 2.58825 1.93508 1.92075 2.60766 1.92399 1.93887 2.68266 2.75298 2.76574 2.80039 2.66434 2.73880 2.05644 2.90748 2.74343 2.62563 2.08188 2.08008 2.08007 2.06986 2.62102 2.83633 2.05540 1.52334 1.90141 2.20805 2.17372 1.98886 2.04034 2.13313 2.10971 2.07887 2.08361 2.12070 1.86540 2.07625 2.34154 1.89416 2.19471 2.19431 1.85168 2.26309 2.16841 1.91212 2.11262 2.25844 2.22393 2.04445 2.01480 2.12257 2.15345 2.00717 1.95231 2.11038 2.22050 1.95441 2.18139 2.14739 1.89398 1.92355 1.92365 1.92381 1.92384 1.87524 2.12644 2.03523 2.12151 2.01846 2.06888 2.19585 1.94181 2.12296 2.21841 2.18050 2.14190 1.96079 0.00000 3.14125 -0.00002 -3.14151 0.00016 3.14157 3.14139 -0.00038 -0.00016 3.14136 -3.14140 0.00012 -3.14140 -1.03329 1.03359 -0.00022 2.10789 -2.10842 0.00002 -3.14121 -0.00003 3.14125 -0.00005 3.14147 -3.14143 0.00009 0.00029 -3.14139 -3.14157 -0.00006 -0.00009 -3.14151 -3.14149 0.00028 -0.00001 3.14132 3.14134 -0.00051 3.14117 -0.00013 -0.00016 -3.14146 -0.00019 -3.14156 3.14120 -0.00017 0.00010 -3.14141 -3.14124 0.00043 -3.13886 0.00233 0.00242 -3.13957 0.00008 -3.14144 3.14141 -0.00011 -3.14146 0.00024 -0.00009 -3.14158 -3.14128 0.00020 0.00023 -3.14147 0.00003 3.14152 -3.14122 0.00026 3.14152 0.00001 -0.00042 3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.003442 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.874147e-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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 14 16 17 17 17 18 19 19 20 15 20 13 14 21 10 12 17 15 19 16 28 29 21 30 31 10 11 13 14 12 15 22 16 18 18 23 24 25 26 20 21 27 1.8823 1.7849 1.2731 1.2864 1.2692 1.3893 1.3875 1.4765 1.3176 1.3961 1.3696 1.024 1.0164 1.3799 1.0181 1.026 1.4196 1.4568 1.4636 1.482 1.41 1.4493 1.0882 1.5386 1.4517 1.3894 1.1017 1.1007 1.1007 1.0953 1.3869 1.501 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 15 10 10 12 15 16 16 28 21 21 30 10 10 11 5 5 9 9 9 12 5 5 11 2 2 9 3 3 10 1 1 6 7 7 13 5 5 5 23 23 24 14 14 16 6 6 20 1 1 19 4 4 8 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 12 17 17 19 28 29 29 30 31 31 11 13 13 9 14 14 12 15 15 11 22 22 9 16 16 10 18 18 6 11 11 13 18 18 23 24 25 24 25 25 16 26 26 20 21 21 19 27 27 8 19 19 87.278 108.9421 126.507 124.5509 113.943 116.8951 122.2249 120.88 119.1067 119.3686 121.5246 106.8823 118.9553 134.1624 108.5258 125.7464 125.7278 106.0922 129.6717 124.2361 109.5576 121.0513 129.3911 127.423 117.1346 115.4423 121.6068 123.391 115.0022 111.8644 120.9154 127.2202 111.9804 124.9824 123.0372 108.5189 110.2123 110.2122 110.2278 110.2312 107.4398 121.8353 116.6114 121.5533 115.6585 118.5323 125.8092 111.2561 121.6495 127.0943 124.939 122.7138 112.3473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 20 20 15 15 12 12 17 17 10 10 17 17 10 10 10 12 12 12 19 19 15 15 28 28 29 29 30 30 31 31 11 11 13 13 10 10 13 13 10 10 11 11 5 5 9 9 9 9 15 15 9 9 12 12 2 2 9 9 3 3 10 10 7 7 13 13 6 6 21 21 6 6 20 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 15 15 20 20 10 10 10 10 12 12 12 12 17 17 17 17 17 17 15 15 19 19 16 16 16 16 21 21 21 21 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 6 11 19 27 9 14 9 14 11 22 11 22 23 24 25 23 24 25 1 11 20 21 13 18 13 18 4 19 4 19 5 14 5 14 12 15 12 15 2 16 2 16 3 18 3 18 5 22 5 22 1 6 1 6 7 18 7 18 16 26 16 26 14 26 14 26 1 27 1 27 4 8 4 -0.0068 179.9911 0.0064 -179.984 -0.028 179.9854 179.9707 -0.0159 0.0299 180.0101 -179.9689 0.0114 -180.0147 -59.225 59.1916 -0.0161 120.7735 -120.8099 0.0054 -179.9923 -0.0003 179.9844 0.0021 180.0039 -179.9854 0.0164 0.0531 -179.9636 -180.0547 -0.0714 0.0155 -179.9979 -179.9661 0.0205 0.0024 179.974 179.98 -0.0484 179.9866 0.0068 0.0111 -179.9687 -0.01 -180.0473 180.0056 -0.0317 -0.0196 -179.9976 -179.9931 0.0288 -179.8171 0.1804 0.1498 -179.8527 -0.0029 -180.0047 179.979 -0.0227 -180.0235 -0.0232 0.0145 -179.9852 -179.9905 0.0091 0.0115 -179.9889 -0.0052 179.9845 -179.9886 0.0011 180.0197 0.0359 0.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2290999999998 AuxInfo=1/0/N:17,18,12,20,11,16,19,14,9,10,13,21,15,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1/rA:31SO1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s5s11;s2s9;s3s10;s1s6s11;s7s13;s5;s14s16;s6;s1s19;s4s8s19;s12;s17;s17;s17;s18;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712263 0.000000 7.283811 5.403429 0.000000 4.563036 5.512862 10.279701 0.000000 4.556220 4.576270 2.989564 8.163029 0.000000 2.585037 2.684996 6.702961 3.597356 4.635248 0.000000 7.249039 2.743508 4.746083 8.093273 5.535616 5.373252 0.000000 4.920177 3.884700 8.873679 2.279436 7.245127 2.779237 6.201661 0.000000 4.103179 2.354330 3.619633 6.677373 2.224443 3.115413 3.711329 5.436719 0.000000 4.971619 3.597966 2.368875 7.986504 1.368818 4.394610 4.186380 6.765059 1.378089 0.000000 2.793242 3.041526 4.613933 5.961577 2.225614 2.443048 5.010105 5.139799 1.417613 2.251129 0.000000 3.236201 4.335674 4.303617 7.037595 1.371892 3.664053 5.949220 6.389453 2.251867 2.235561 1.378782 0.000000 4.889769 1.225614 4.177996 6.497620 3.606407 3.248295 2.428592 4.934487 1.446255 2.473213 2.600990 3.672969 0.000000 6.368522 4.177538 1.226754 9.121090 2.517234 5.571998 3.767865 7.684527 2.483180 1.433801 3.636873 3.631944 2.951950 0.000000 1.721131 3.148634 6.057716 4.566214 3.640484 1.319645 5.655257 4.084806 2.604333 3.688849 1.469763 2.514387 3.279009 5.024390 0.000000 6.342239 2.396191 3.586017 7.878540 4.176522 4.737576 1.367150 6.143322 2.490830 2.821410 3.873027 4.672807 1.510890 2.495120 4.754675 0.000000 5.643042 5.982620 2.988594 9.494785 1.446285 6.020922 6.636737 8.643689 3.630323 2.514284 3.620042 2.490506 4.946705 3.108871 4.966283 5.272743 0.000000 6.904230 3.605997 2.357533 8.981054 3.782211 5.631090 2.389104 7.315697 2.829931 2.459840 4.225516 4.645485 2.498105 1.492166 5.395546 1.347798 4.575668 0.000000 2.535735 3.809634 8.040948 2.364338 5.810240 1.381288 6.542889 2.421856 4.444769 5.704415 3.610075 4.684529 4.543706 6.920612 2.202063 6.026949 7.142181 6.974952 0.000000 1.715052 4.804387 8.464329 2.891276 5.929881 2.339813 7.533387 3.714433 4.977940 6.097209 3.865003 4.654131 5.367631 7.426003 2.418195 6.876679 7.137084 7.691632 1.379099 0.000000 3.933059 4.330970 9.077983 1.248184 7.066462 2.443272 6.931970 1.395447 5.493616 6.812011 4.868865 6.016959 5.288710 7.913304 3.553817 6.669894 8.429136 7.759252 1.435777 2.483283 0.000000 3.111687 5.287052 5.118959 7.247887 2.135712 4.172415 7.025914 6.892095 3.319633 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2.310518 0.000000 3.240857 4.540117 4.311933 7.222228 1.387486 3.760852 5.993406 6.412409 2.291028 2.259845 1.409954 0.000000 5.266580 1.273123 4.280005 6.696542 3.654050 3.383330 2.412612 4.804387 1.463567 2.483727 2.689801 3.742101 0.000000 6.617902 4.261015 1.286432 9.366349 2.555854 5.756465 3.767522 7.706628 2.582351 1.482011 3.752103 3.694041 2.994527 0.000000 1.882253 3.429799 6.146567 4.707072 3.676000 1.317558 5.771894 4.008834 2.630249 3.732027 1.449279 2.527380 3.402266 5.131390 0.000000 6.724707 2.403121 3.667390 8.129596 4.197191 4.918277 1.369616 6.094380 2.538543 2.815670 3.972768 4.727816 1.538620 2.483101 4.890956 0.000000 5.672326 6.155633 2.899641 9.734939 1.476491 6.184109 6.660096 8.738875 3.715751 2.559508 3.707881 2.535515 5.011754 3.133569 5.027888 5.292124 0.000000 7.245979 3.681784 2.412030 9.268166 3.797566 5.849354 2.447121 7.349076 2.929065 2.474346 4.349617 4.702071 2.574652 1.451695 5.540499 1.389425 4.566875 0.000000 2.627635 4.136750 8.254788 2.433753 5.944102 1.396062 6.770380 2.394179 4.551948 5.845841 3.677875 4.788792 4.751779 7.134299 2.275500 6.276938 7.302396 7.242649 0.000000 1.784910 5.271522 8.664205 2.998968 6.040746 2.355717 7.865002 3.716745 5.138589 6.256784 3.952280 4.726514 5.666847 7.662921 2.531733 7.204018 7.248171 8.005540 1.386937 0.000000 4.096336 4.509557 9.318658 1.269222 7.247452 2.490755 7.075014 1.379873 5.583045 6.962300 4.962332 6.182740 5.427618 8.123762 3.657242 6.862771 8.655260 7.999862 1.501007 2.571515 0.000000 2.963159 5.505464 5.115727 7.425388 2.160312 4.253052 7.076273 6.945856 3.360426 3.287136 2.262654 1.088218 4.794688 4.662174 2.937711 5.815994 2.800584 5.754208 5.037248 4.665836 6.510756 0.000000 5.384377 6.808444 3.996124 9.765454 2.104036 6.374475 7.594812 9.025083 4.358286 3.421926 3.984181 2.615139 5.756881 4.196493 5.118181 6.226423 1.101665 5.608243 7.343585 7.080154 8.772878 2.422457 0.000000 6.365914 6.488058 2.661010 10.318444 2.124778 6.749294 6.734743 9.234292 4.132639 2.886861 4.305641 3.251142 5.305180 3.125239 5.648446 5.397129 1.100738 4.535568 7.902832 7.903271 9.217637 3.562349 1.806611 0.000000 6.365000 6.488618 2.659887 10.319489 2.124763 6.750489 6.735262 9.236418 4.132839 2.886651 4.306028 3.251326 5.305537 3.124626 5.648850 5.397430 1.100719 4.535487 7.903677 7.903212 9.218965 3.562580 1.806632 1.774669 0.000000 8.338589 4.574356 2.652011 10.263719 4.705072 6.909726 2.754309 8.265868 4.024078 3.462929 5.438832 5.719224 3.576414 2.175233 6.634661 2.173242 5.260566 1.095318 8.298345 9.091825 8.994594 6.747054 6.344664 5.103407 5.103244 0.000000 2.531071 6.290728 9.716731 2.894399 7.030940 3.395399 8.904530 4.263220 6.223069 7.318129 5.008442 5.684308 6.741464 8.736671 3.606897 8.279788 8.173878 9.093170 2.219528 1.087672 2.942022 5.494154 7.915378 8.839144 8.838796 10.179176 0.000000 7.422191 2.158847 5.701377 7.540327 5.985117 5.064891 1.024022 5.254728 3.916159 4.668888 5.112731 6.203288 2.462862 4.530602 5.547992 2.047767 7.218107 3.335147 6.216477 7.409907 6.342334 7.257294 8.076467 7.365178 7.365821 3.761935 8.407329 0.000000 8.639578 3.645992 5.075503 9.269002 6.243510 6.528594 1.016414 7.011031 4.607656 4.854171 6.008360 6.823565 3.378806 4.162462 6.765313 2.096091 7.218202 2.722491 7.782589 8.881249 8.048862 7.911661 8.212269 7.206702 7.207254 2.609436 9.920778 1.774856 0.000000 5.948481 4.327981 9.763911 2.606387 8.225160 3.707420 6.493707 1.018122 6.189143 7.605725 6.036991 7.406645 5.528085 8.491994 5.024405 6.693814 9.695655 8.008414 3.342246 4.600344 2.075426 7.960281 10.015076 10.168269 10.170520 8.861521 5.012645 5.577528 7.352297 0.000000 4.800384 2.665895 7.995124 3.248771 6.473088 2.227487 5.086078 1.026009 4.406099 5.822121 4.337977 5.734359 3.796807 6.729788 3.504359 5.068482 7.947950 6.329331 2.503025 3.889376 2.084561 6.385046 8.320888 8.411818 8.414044 7.240245 4.644260 4.292253 6.030355 1.783714 0.000000 0.4781409 0.1834264 0.1326801 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9667 LenP2D= 30969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1342.38315753051 -1341.55875622113 0.824401309374 -1342.47363455137 -0.914878330237 -1342.68809718500 -0.214462633623 -1342.77099925033 -0.082902065338 -1342.84831159377 -0.077312343436 -1342.85544687801 -0.007135284238 -1342.85708346142 -0.001636583409 -1342.85809975033 -0.001016288913 -1342.85815953262 -0.000059782292 -1342.85816316218 -0.000003629563 -1342.85814242362 0.000020738566 -1342.85813960116 0.000002822454 -1342.85814314113 -0.000003539971 -1342.85814306412 0.000000077014 -1342.85814317520 -0.000000111077 -1342.85814319848 -0.000000023279 -1342.85814320055 -0.000000002076 -1342.85814320061 -0.000000000055 -1342.85814320062 -0.000000000011 -1342.85814320065 -0.000000000031 -1342.85814320 21 1.339213645695e+03 -6.627267814746e+03 2.208296034531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55807718e+00 2.41280005e-01 -1.31128607e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 7 7 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 -0.002866213 0.055720466 0.026044970 0.047976182 -0.040034123 0.010701442 -0.069037463 0.036461509 -0.009499190 0.034964809 0.013249343 0.008647819 -0.002930732 0.011918912 -0.000976697 0.005191542 -0.002164303 -0.006272761 0.001143771 -0.004790806 0.000345703 -0.013350120 0.006197181 -0.000511633 0.015280778 -0.009949066 0.000504476 -0.005615131 0.008616135 -0.001686442 0.041896183 0.000075390 0.005364931 -0.005230587 0.017891439 -0.000414384 -0.039852522 0.019736450 -0.005125548 0.036077283 -0.062394445 0.009534195 -0.054413308 -0.031790286 -0.019150778 0.021533801 -0.014636529 0.003214969 -0.006284985 0.002764229 -0.001145850 -0.024328602 0.029775161 -0.005200695 -0.007131465 0.005063346 0.000603044 0.025650355 -0.003045277 0.000081996 0.009861587 -0.047860136 -0.017729279 0.003151835 0.002622919 -0.000521025 0.002380926 0.004955185 -0.000346663 -0.008628588 0.001572224 -0.001969202 -0.008806995 0.001721666 0.000269804 -0.007249066 -0.001201276 -0.000425286 0.004495733 -0.001796462 -0.000245643 0.007130332 -0.000931792 0.000934074 -0.001403251 -0.004120022 0.000356736 0.007814534 0.002477478 0.002086636 -0.007420627 0.003895490 0.002530285 0.069037463 0.019764336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1342.89606947233 -1342.89609294347 -0.000023471140 -1342.89609035713 0.000002586332 -1342.89609334149 -0.000002984360 -1342.89609328693 0.000000054562 -1342.89609340614 -0.000000119206 -1342.89609341073 -0.000000004589 -1342.89609341093 -0.000000000199 -1342.89609341089 0.000000000032 -1342.89609341097 -0.000000000078 -1342.89609341 10 1.337555675404e+03 -6.553080567562e+03 2.172109518205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 1 S 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0.09842 0.16097 0.24128 1.17455 0.81370 0.78367 0.39781 0.86317 0.92317 0.70116 0.10086 0.17829 0.18163 1.17452 0.81384 0.78603 0.30814 0.85803 0.92836 0.72406 0.05507 0.03277 0.18855 1.17450 0.81374 0.74694 0.77055 0.92336 0.80145 0.81482 -0.05368 0.21707 0.26709 1.17448 0.81390 0.77031 0.35686 0.94788 0.83788 0.75303 -0.24034 -0.05417 0.19560 1.17424 0.81437 0.74013 0.70397 0.85531 0.85686 0.98287 0.10368 0.13556 0.23004 1.17424 0.81410 0.73675 0.58410 0.91508 0.89836 0.84541 0.09121 0.23260 0.27330 1.17440 0.81404 0.77360 0.30978 0.84402 0.91398 0.82826 -0.12832 -0.03609 0.22374 1.17442 0.81405 0.75455 0.70076 0.90940 0.89102 0.79578 0.20565 0.10227 0.27487 1.17454 0.81403 0.79111 0.23996 0.87540 0.86971 0.74350 0.05977 0.15185 0.16747 0.51104 0.21490 0.51186 0.27385 0.50605 0.22424 0.50604 0.22417 0.50788 0.24004 0.49993 0.19821 0.47713 0.17040 0.49167 0.18552 0.48995 0.18275 0.47388 0.13470 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 S O O O N N 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 0.235328 -0.218725 -0.265259 -0.269386 -0.117716 0.006371 -0.655196 -0.632702 0.167219 0.073197 0.507012 -0.397585 -0.118010 0.130611 -0.475839 0.444565 -0.597022 -0.565150 0.282599 -0.622759 0.112664 0.274051 0.214289 0.269714 0.269791 0.252083 0.301857 0.352466 0.322815 0.327300 0.391420 0.00000 -1.82224265e+00 -3.05388016e-02 8.80713922e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6317 -0.0776 0.0224 4.6324 -167.9966 -88.4592 -130.8633 4.0434 0.5057 -0.3671 -38.8903 40.6472 -1.7569 4.0434 0.5057 -0.3671 -172.2180 -124.9998 28.2338 -62.9391 -20.4104 12.6370 -21.0473 -16.7892 7.2295 0.2256 -9033.3729 -2176.4952 -146.7884 74.2288 42.1307 -110.2849 14.0812 25.5581 16.3540 -1171.4310 -1201.0479 -527.6033 0.2605 7.7637 -65.5693 0 -1342.8960934 6.449E-9 3.957E-5 -28.9139561,30.2201877,-1.3062316,3.0062024,0.3759507,-0.2729041 C01 [X(C13H10N4O3S1)] -1.8222427 -0.0305388 0.0088071 @ 0.000004999 -0.000050100 0.000010400 -0.000024988 0.000031112 0.000003431 0.000055705 -0.000054122 0.000029089 -0.000044489 -0.000029811 0.000006660 -0.000066106 -0.000075974 0.000055308 -0.000001675 0.000069366 -0.000007197 0.000054774 -0.000018744 -0.000002297 -0.000012197 0.000042942 0.000044302 -0.000005293 -0.000041211 -0.000013763 -0.000065913 0.000032254 -0.000025045 -0.000020283 0.000055716 0.000052825 0.000095485 -0.000004172 -0.000045978 0.000029927 -0.000067516 -0.000013214 -0.000009274 0.000133385 -0.000085696 0.000023363 0.000000149 -0.000015435 -0.000005922 0.000044833 0.000018425 -0.000008428 -0.000015803 0.000005447 0.000004253 -0.000031429 0.000027766 0.000029483 -0.000153273 0.000024959 -0.000009347 0.000035353 -0.000002262 0.000045247 0.000098021 -0.000039253 -0.000015095 0.000010167 -0.000007608 0.000006338 0.000015872 -0.000002510 0.000004135 0.000002556 -0.000000616 -0.000004817 0.000014438 0.000006165 -0.000011734 0.000003284 -0.000001737 -0.000008776 0.000025367 -0.000007607 -0.000024193 -0.000008691 -0.000003194 -0.000006720 -0.000001093 0.000004696 -0.000011464 -0.000023739 -0.000008897 0.000003008 -0.000039138 -0.000007162 292.2290999999998 AuxInfo=1/0/N:17,18,12,20,11,16,19,14,9,10,13,21,15,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1/rA:31SO1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s5s11;s2s9;s3s10;s1s6s11;s7s13;s5;s14s16;s6;s1s19;s4s8s19;s12;s17;s17;s17;s18;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000126200 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H10N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2290999999998 0 1 AuxInfo=1/0/N:17,18,12,20,11,16,19,14,9,10,13,21,15,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1/rA:31SO1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s5s11;s2s9;s3s10;s1s6s11;s7s13;s5;s14s16;s6;s1s19;s4s8s19;s12;s17;s17;s17;s18;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29238.inp" -scrdir="/scratch/" chk=000126200-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 000126200 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 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000152 0.000046 0.010667 0.002880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.293310e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.5193229433 238 556 238 78 78 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 31 31 31 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 0 292.2290999999998 AuxInfo=1/0/N:17,18,12,20,11,16,19,14,9,10,13,21,15,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1/rA:31SO1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s5s11;s2s9;s3s10;s1s6s11;s7s13;s5;s14s16;s6;s1s19;s4s8s19;s12;s17;s17;s17;s18;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.287112 0.000000 7.455468 5.547400 0.000000 4.742270 5.766969 10.545712 0.000000 4.621679 4.734809 2.968040 8.364521 0.000000 2.669453 2.917897 6.901899 3.661747 4.761402 0.000000 7.650689 2.635468 4.855525 8.307601 5.554321 5.512180 0.000000 4.964826 3.691573 8.961032 2.349682 7.275326 2.692955 6.084518 0.000000 4.322524 2.455098 3.736941 6.809195 2.280081 3.177048 3.728174 5.312104 0.000000 5.142899 3.691822 2.418598 8.168729 1.389343 4.510358 4.179430 6.731490 1.419573 0.000000 2.906258 3.252339 4.711940 6.085927 2.285353 2.479197 5.083320 5.057329 1.456771 2.310517 0.000000 3.240857 4.540117 4.311932 7.222228 1.387485 3.760852 5.993405 6.412409 2.291028 2.259844 1.409953 0.000000 5.266580 1.273122 4.280006 6.696542 3.654051 3.383329 2.412611 4.804386 1.463568 2.483727 2.689802 3.742101 0.000000 6.617902 4.261015 1.286432 9.366350 2.555854 5.756465 3.767522 7.706628 2.582352 1.482012 3.752103 3.694040 2.994527 0.000000 1.882252 3.429799 6.146568 4.707072 3.676000 1.317559 5.771894 4.008834 2.630249 3.732027 1.449280 2.527381 3.402267 5.131391 0.000000 6.724707 2.403120 3.667390 8.129596 4.197192 4.918276 1.369616 6.094379 2.538543 2.815670 3.972768 4.727816 1.538620 2.483102 4.890956 0.000000 5.672326 6.155633 2.899641 9.734939 1.476491 6.184108 6.660096 8.738875 3.715751 2.559509 3.707881 2.535514 5.011754 3.133568 5.027889 5.292125 0.000000 7.245979 3.681784 2.412030 9.268167 3.797566 5.849354 2.447121 7.349076 2.929066 2.474346 4.349617 4.702071 2.574653 1.451695 5.540500 1.389426 4.566875 0.000000 2.627634 4.136751 8.254787 2.433754 5.944101 1.396062 6.770380 2.394179 4.551948 5.845841 3.677875 4.788792 4.751779 7.134299 2.275499 6.276937 7.302396 7.242649 0.000000 1.784910 5.271522 8.664205 2.998968 6.040746 2.355717 7.865001 3.716745 5.138589 6.256784 3.952280 4.726515 5.666847 7.662922 2.531733 7.204018 7.248171 8.005540 1.386937 0.000000 4.096336 4.509558 9.318657 1.269223 7.247452 2.490755 7.075014 1.379874 5.583044 6.962299 4.962332 6.182740 5.427618 8.123763 3.657241 6.862771 8.655260 7.999862 1.501008 2.571515 0.000000 2.963159 5.505464 5.115727 7.425388 2.160312 4.253052 7.076273 6.945856 3.360426 3.287136 2.262654 1.088218 4.794689 4.662175 2.937711 5.815995 2.800584 5.754208 5.037247 4.665836 6.510756 0.000000 5.384376 6.808443 3.996124 9.765453 2.104035 6.374474 7.594811 9.025083 4.358286 3.421926 3.984180 2.615139 5.756881 4.196493 5.118181 6.226423 1.101665 5.608242 7.343584 7.080154 8.772877 2.422456 0.000000 6.365913 6.488057 2.661011 10.318444 2.124778 6.749294 6.734743 9.234292 4.132640 2.886862 4.305641 3.251142 5.305181 3.125239 5.648446 5.397130 1.100738 4.535568 7.902831 7.903271 9.217636 3.562349 1.806610 0.000000 6.364999 6.488618 2.659887 10.319488 2.124762 6.750488 6.735261 9.236417 4.132839 2.886651 4.306027 3.251325 5.305538 3.124626 5.648849 5.397430 1.100718 4.535487 7.903676 7.903212 9.218964 3.562579 1.806632 1.774669 0.000000 8.338589 4.574356 2.652011 10.263720 4.705073 6.909726 2.754309 8.265868 4.024079 3.462930 5.438833 5.719225 3.576415 2.175234 6.634662 2.173243 5.260566 1.095319 8.298345 9.091826 8.994594 6.747055 6.344664 5.103408 5.103244 0.000000 2.531072 6.290728 9.716731 2.894399 7.030940 3.395400 8.904529 4.263221 6.223068 7.318129 5.008442 5.684309 6.741464 8.736671 3.606897 8.279788 8.173878 9.093171 2.219528 1.087672 2.942021 5.494154 7.915378 8.839144 8.838796 10.179176 0.000000 7.422190 2.158846 5.701377 7.540327 5.985117 5.064890 1.024022 5.254727 3.916158 4.668887 5.112731 6.203288 2.462861 4.530602 5.547992 2.047767 7.218106 3.335148 6.216477 7.409907 6.342334 7.257294 8.076466 7.365178 7.365821 3.761936 8.407329 0.000000 8.639577 3.645992 5.075503 9.269002 6.243510 6.528593 1.016414 7.011031 4.607657 4.854171 6.008360 6.823565 3.378806 4.162463 6.765314 2.096091 7.218202 2.722492 7.782590 8.881250 8.048862 7.911662 8.212269 7.206702 7.207254 2.609437 9.920778 1.774856 0.000000 5.948480 4.327982 9.763911 2.606387 8.225160 3.707420 6.493707 1.018122 6.189143 7.605725 6.036991 7.406645 5.528085 8.491995 5.024405 6.693814 9.695655 8.008415 3.342246 4.600343 2.075426 7.960281 10.015076 10.168270 10.170520 8.861521 5.012644 5.577528 7.352297 0.000000 4.800384 2.665895 7.995124 3.248771 6.473088 2.227487 5.086077 1.026008 4.406098 5.822120 4.337978 5.734358 3.796806 6.729788 3.504359 5.068481 7.947949 6.329331 2.503025 3.889375 2.084561 6.385046 8.320887 8.411818 8.414044 7.240245 4.644259 4.292252 6.030354 1.783714 0.000000 C13H10N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:17,18,12,20,11,16,19,14,9,10,13,21,15,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1/rA:31SO1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s5s11;s2s9;s3s10;s1s6s11;s7s13;s5;s14s16;s6;s1s19;s4s8s19;s12;s17;s17;s17;s18;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4781409 0.1834264 0.1326801 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= 11325 NPrTT= 58440 LenC2= 9667 LenP2D= 30969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1342.43076843478 -1340.91504046478 1.515727969997 -1341.90424279665 -0.989202331862 -1340.58320594059 1.321036856059 -1342.82163863696 -2.238432696371 -1342.77627338548 0.045365251479 -1342.82917883546 -0.052905449981 -1342.89422857150 -0.065049736038 -1342.89539404129 -0.001165469794 -1342.89604911486 -0.000655073564 -1342.89615031465 -0.000101199792 -1342.89615611462 -0.000005799974 -1342.89610403985 0.000052074773 -1342.89610013882 0.000003901032 -1342.89610468223 -0.000004543416 -1342.89610451092 0.000000171315 -1342.89610484458 -0.000000333660 -1342.89610486999 -0.000000025417 -1342.89610487073 -0.000000000734 -1342.89610487087 -0.000000000144 -1342.89610487095 -0.000000000081 -1342.89610487092 0.000000000030 -1342.89610487 22 1.337555614100e+03 -6.553080448926e+03 2.172109407012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294758. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 1.52D+03 2.75D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 8.82D+02 6.13D+00. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 4.11D+00 1.61D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 4.04D-03 6.85D-03. 86 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 1.27D-06 1.22D-04. 23 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 9.72D-11 8.48D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 1.28D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 483 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.788 3.331 258.133 -0.060 0.029 77.541 773.462 105.708 660.139 -0.266 0.123 119.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2529.500S Sat Jul 1 12:53:31 2017 -88.13642 -18.77659 -18.75277 -18.72558 -14.09950 -14.04213 -14.02111 -14.00857 -10.01615 -10.00293 -9.99639 -9.99164 -9.98602 -9.96782 -9.96691 -9.95616 -9.95508 -9.95448 -9.95095 -9.94229 -9.91455 -7.73758 -5.75914 -5.75489 -5.74957 -0.97194 -0.95573 -0.93792 -0.93495 -0.90641 -0.87152 -0.81864 -0.78633 -0.75228 -0.74672 -0.71154 -0.68972 -0.67113 -0.63661 -0.59830 -0.58688 -0.57419 -0.56024 -0.52305 -0.51472 -0.49249 -0.48696 -0.48286 -0.46065 -0.45473 -0.44759 -0.43767 -0.42899 -0.42465 -0.40327 -0.40234 -0.39424 -0.39358 -0.38184 -0.37909 -0.37033 -0.36329 -0.35407 -0.34994 -0.34317 -0.33993 -0.33696 -0.31538 -0.28020 -0.26199 -0.25266 -0.24443 -0.22307 -0.22034 -0.21244 -0.21034 -0.20602 -0.19876 -0.14263 -0.09335 -0.05889 -0.04177 -0.03253 -0.02190 0.02379 0.03255 0.04543 0.05643 0.06252 0.07296 0.08293 0.08938 0.09703 0.10077 0.12074 0.12317 0.13309 0.13810 0.14905 0.15559 0.15864 0.17153 0.18101 0.18172 0.19240 0.20305 0.20323 0.21615 0.21922 0.22764 0.24009 0.24728 0.25117 0.25980 0.26356 0.26759 0.27948 0.28130 0.28236 0.28737 0.30031 0.31183 0.31569 0.32564 0.32780 0.33121 0.34297 0.34369 0.34865 0.35462 0.36052 0.36737 0.36911 0.38237 0.39167 0.39277 0.39959 0.41277 0.41772 0.43003 0.43714 0.44238 0.45831 0.46346 0.47185 0.47327 0.49158 0.49184 0.49943 0.50427 0.50694 0.52669 0.53999 0.54748 0.55070 0.55684 0.56319 0.57163 0.58008 0.60690 0.61808 0.62455 0.64479 0.64868 0.66749 0.70128 0.71451 0.73458 0.75060 0.76082 0.77473 0.77648 0.78946 0.79399 0.80432 0.82758 0.83194 0.83627 0.85364 0.87254 0.88602 0.91429 0.92591 0.92859 0.94677 0.95242 0.97733 0.98665 0.99408 1.01623 1.02513 1.03339 1.05955 1.06409 1.07595 1.09127 1.11911 1.13412 1.16658 1.18217 1.21454 1.23369 1.24419 1.28815 1.29572 1.32990 1.36846 1.40141 1.48888 1.52052 1.69310 1.70436 1.76050 5.07138 5.12115 5.23026 7.42828 22.24891 22.37234 22.48525 22.52127 22.54285 22.54512 22.57221 22.59690 22.61952 22.65035 22.67818 22.72417 22.77255 31.45164 31.46589 31.49344 31.55118 41.54116 41.56522 41.56929 191.68617 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 S O O O N N 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 0.235293 -0.218738 -0.265210 -0.269365 -0.117709 0.006327 -0.655198 -0.632684 0.167109 0.073168 0.506989 -0.397510 -0.117927 0.130616 -0.475796 0.444530 -0.597099 -0.565124 0.282594 -0.622784 0.112640 0.274034 0.214300 0.269746 0.269822 0.252096 0.301877 0.352462 0.322814 0.327295 0.391430 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 S O O O N N N N C C C C C C C C C C C C C 0.235293 -0.218738 -0.265210 -0.269365 -0.117709 0.006327 0.020078 0.086041 0.167109 0.073168 0.506989 -0.123476 -0.117927 0.130616 -0.475796 0.444530 0.156770 -0.313028 0.282594 -0.320907 0.112640 0.00000 -1.82178161e+00 -5.01179761e-02 1.74717128e-03 3.28787582e+02 3.33066131e+00 2.58132832e+02 -5.96807683e-02 2.89358478e-02 7.75411765e+01 -6.8883 0.0011 0.0011 0.0019 1.3446 2.9703 15.4917 46.4096 49.1906 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3422 46.4036 49.1903 76.3413 91.7086 98.8578 103.5781 154.6741 161.4490 175.0773 205.1855 215.4506 239.2424 243.6319 270.2328 332.9020 342.2215 360.0452 387.8804 396.1023 425.9037 431.8714 485.7572 502.8990 519.1550 531.6087 558.0698 568.4309 590.3108 597.7320 632.9443 635.2167 662.4188 664.8160 678.6609 692.6042 724.3181 741.5886 745.0957 748.1804 794.1787 796.8670 814.2797 819.3473 855.6853 902.1525 927.3258 951.7586 1040.4885 1065.4930 1070.7272 1084.0765 1111.3029 1120.9254 1196.1015 1216.4915 1261.2222 1266.2620 1305.7703 1338.1807 1352.4842 1371.7914 1409.9121 1415.9116 1442.6690 1450.0762 1461.8260 1481.9447 1500.3124 1507.4489 1532.6635 1548.9687 1575.6658 1591.2825 1597.6826 1636.0003 1645.7530 3018.0257 3121.1838 3127.2035 3150.1228 3226.9074 3249.9989 3454.5089 3481.3941 3652.9063 3667.4375 8.1518 8.9836 7.2762 4.8565 4.1991 1.3580 3.9189 6.3768 6.5868 5.8217 6.7111 5.7217 4.3657 10.2084 4.7099 3.8362 6.8472 5.6847 8.7461 7.6638 5.3826 2.3925 7.3366 3.1268 6.8751 1.4735 8.4732 2.2544 4.5068 4.3403 7.5238 2.5570 1.4244 4.7658 2.1077 3.9811 6.4178 2.4863 7.2208 1.1859 1.6867 5.1670 2.8065 1.8500 2.4106 7.4292 7.4169 6.3534 1.9390 1.6994 1.8865 1.5312 2.3231 1.3340 1.5936 4.7079 2.4390 3.0231 5.6367 4.8357 4.7902 3.2940 8.3428 3.3561 2.0066 1.0397 2.8788 1.4113 5.0142 5.4166 4.6950 3.6368 1.4754 7.5967 2.0919 4.8167 4.2000 1.0329 1.1015 1.1039 1.0919 1.0984 1.0960 1.0508 1.0491 1.0997 1.0991 0.0011 0.0114 0.0104 0.0167 0.0208 0.0078 0.0248 0.0899 0.1012 0.1051 0.1665 0.1565 0.1472 0.3570 0.2026 0.2505 0.4725 0.4342 0.7753 0.7085 0.5753 0.2629 1.0200 0.4659 1.0917 0.2454 1.5548 0.4292 0.9253 0.9136 1.7759 0.6079 0.3683 1.2411 0.5720 1.1252 1.9838 0.8056 2.3619 0.3911 0.6268 1.9331 1.0964 0.7317 1.0399 3.5625 3.7578 3.3909 1.2368 1.1367 1.2743 1.0602 1.6904 0.9875 1.3433 4.1049 2.2858 2.8559 5.6625 5.1019 5.1626 3.6521 9.7712 3.9642 2.4607 1.2881 3.6245 1.8261 6.6499 7.2521 6.4980 5.1411 2.1583 11.3337 3.1461 7.5956 6.7024 5.5432 6.3225 6.3603 6.3842 6.7388 6.8204 7.3884 7.4918 8.6454 8.7102 0.1762 0.6643 1.4317 7.1386 0.4526 5.3781 10.4889 0.0314 9.5884 0.0135 3.8275 0.0091 0.3991 3.6788 2.3489 1.7844 0.0308 1.1629 39.1404 11.6434 3.8494 40.0593 0.9029 5.3397 4.8454 82.2456 5.5504 56.1201 16.3671 4.8792 12.4966 33.3521 180.0622 5.4652 8.9589 5.5404 0.0156 116.1007 13.8023 87.7636 10.7489 21.8240 6.5745 51.2445 40.2873 26.9644 75.1288 1.8291 5.9481 0.4849 2.1766 2.2190 1.1925 1.5644 40.1567 145.6662 3.9334 72.0098 79.7187 99.7549 1.4051 24.2177 46.9860 19.4584 42.4009 15.6137 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