Gaussian 09 GINC-KIMIK2062 CBGUSER 000138728 EM64L-G09RevD.01 12-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 148.142 0 1 AuxInfo=1/0/N:7,10,8,6,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;s1s3s4;s3;s3;s6;s2s4s8;s1;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9311.inp" -scrdir="/scratch/" chk=000138728.chk nprocshared=4 mem=3GB #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 000138728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 6 6 7 7 7 8 8 10 10 10 5 10 9 5 6 7 5 9 8 11 12 13 14 9 15 16 17 18 1.7738 1.8008 1.2281 1.3957 1.3816 1.4612 1.3032 1.3836 1.3352 1.0838 1.0961 1.0951 1.0946 1.4902 1.0824 1.0936 1.0931 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 5 1 1 3 3 3 8 3 3 3 12 12 13 6 6 9 2 2 4 1 1 1 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 6 7 7 9 3 4 4 8 11 11 12 13 14 13 14 14 9 15 15 4 8 8 16 17 18 17 18 18 98.2453 116.0984 124.1781 119.7231 119.9126 121.1585 113.6971 125.1443 123.2038 115.605 121.1912 112.2553 110.5283 110.5065 107.0641 107.2803 109.0635 118.0575 122.6745 119.268 123.5594 118.8573 117.5832 110.4498 110.8041 109.4095 109.0896 108.5106 108.5225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 6 6 7 7 5 5 7 7 5 5 5 6 6 6 9 9 5 5 3 3 11 11 6 6 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 5 5 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 9 9 8 8 8 8 9 9 9 9 3 4 16 17 18 1 4 1 4 8 11 8 11 12 13 14 12 13 14 1 3 2 8 9 15 9 15 2 4 2 4 89.8828 -90.007 60.9292 -60.0727 -179.6886 -179.8112 0.0655 0.4205 -179.7028 -0.0673 179.8961 179.712 -0.3246 176.5747 57.1164 -63.7079 -3.1857 -122.644 116.5317 179.9196 0.0349 179.8304 -0.1264 -0.0234 179.9937 -179.9848 0.0322 -179.8376 0.1214 0.146 -179.8951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3086 LenP2D= 10800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00795 0.01223 0.01497 0.01660 0.01935 0.02011 0.02424 0.02515 0.03416 0.05947 0.07315 0.07584 0.09824 0.10097 0.11807 0.13825 0.15026 0.15957 0.16011 0.16052 0.16264 0.17112 0.18770 0.22301 0.24098 0.24692 0.25393 0.25697 0.26888 0.27398 0.30528 0.34176 0.34217 0.34249 0.34356 0.34396 0.34430 0.35556 0.35726 0.36328 0.39890 0.43177 0.48231 0.49702 0.56368 0.66691 0.83640 RFO step: Lambda=-3.03030898D-07. 1 2 3 0.00139285 0.00000133 0.00000000 0.00000135 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.49554 3.55515 2.38649 2.65258 2.64836 2.79399 2.47357 2.71825 2.59550 2.06626 2.08042 2.08628 2.08602 2.78898 2.06405 2.08818 2.07674 2.07652 1.73161 2.03489 2.13380 2.11449 2.12854 1.99649 2.11383 2.17287 2.12399 2.01726 2.14194 1.90087 1.93168 1.93004 1.90224 1.90035 1.89822 2.10792 2.10511 2.07015 2.12012 2.16492 1.99815 1.84718 1.89051 1.89110 1.94214 1.94183 1.94690 -3.14066 0.00069 -0.00245 -2.08674 2.08177 3.13845 -0.00289 0.00034 -3.14099 0.00172 -3.13999 3.13986 -0.00184 -3.11749 1.07480 -1.02993 0.02775 -2.06315 2.11531 -3.13919 0.00213 -3.14103 -0.00017 0.00006 3.14061 -3.14142 -0.00086 3.13997 -0.00088 -0.00061 -3.14145 -0.00013 -0.00007 -0.00021 0.00002 -0.00004 -0.00004 -0.00006 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00005 0.00000 0.00000 -0.00005 0.00002 -0.00026 -0.00003 0.00003 0.00000 -0.00002 0.00008 -0.00012 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00021 -0.00012 -0.00008 0.00001 -0.00002 -0.00007 0.00006 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00001 0.00002 0.00017 -0.00013 -0.00004 0.00004 0.00001 -0.00005 -0.00004 0.00011 0.00006 -0.00007 -0.00005 -0.00001 -0.00004 0.00009 -0.00005 0.00003 -0.00005 0.00001 0.00024 0.00028 -0.00024 -0.00021 0.00003 -0.00007 -0.00059 -0.00092 0.00222 0.00219 0.00226 -0.00021 0.00013 -0.00014 0.00020 -0.00001 -0.00010 -0.00008 -0.00017 -0.00013 -0.00008 -0.00017 -0.00005 0.00000 -0.00010 0.00025 -0.00011 -0.00035 -0.00002 -0.00012 0.00000 -0.00002 0.00009 0.00047 0.00013 0.00036 0.00002 -0.00004 0.00001 -0.00025 -0.00002 -0.00010 -0.00008 -0.00013 0.00024 0.00001 -0.00001 0.00006 -0.00002 -0.00002 -0.00010 0.00002 0.00007 -0.00015 0.00008 -0.00058 -0.00011 -0.00002 0.00013 -0.00004 -0.00008 -0.00008 0.00016 0.00002 0.00006 -0.00008 0.00013 0.00006 0.00002 -0.00019 0.00015 -0.00017 0.00013 0.00003 -0.00016 -0.00005 0.00021 -0.00016 -0.00034 -0.00016 0.00000 0.00047 -0.00018 0.00017 0.00155 0.00097 -0.00381 -0.00409 -0.00421 -0.00056 0.00004 -0.00049 0.00011 0.00029 0.00017 0.00022 0.00010 -0.00165 -0.00153 -0.00137 -0.00158 -0.00146 -0.00130 0.00002 -0.00063 0.00030 0.00081 -0.00004 0.00027 0.00008 0.00040 0.00005 -0.00048 -0.00026 -0.00079 -0.00024 -0.00011 -0.00033 -0.00001 -0.00013 -0.00016 -0.00008 0.00021 -0.00001 0.00001 0.00009 -0.00004 -0.00003 -0.00004 0.00001 0.00002 -0.00016 0.00008 -0.00066 -0.00011 -0.00003 0.00014 -0.00002 0.00009 -0.00021 0.00012 0.00006 0.00007 -0.00014 0.00009 0.00016 0.00008 -0.00026 0.00010 -0.00018 0.00009 0.00012 -0.00021 -0.00002 0.00016 -0.00015 -0.00011 0.00012 -0.00024 0.00026 -0.00015 0.00010 0.00096 0.00005 -0.00160 -0.00190 -0.00195 -0.00077 0.00018 -0.00063 0.00032 0.00028 0.00007 0.00014 -0.00007 -0.00178 -0.00161 -0.00155 -0.00163 -0.00147 -0.00140 0.00027 -0.00074 -0.00005 0.00079 -0.00016 0.00027 0.00006 0.00049 0.00052 -0.00035 0.00010 -0.00077 3.49530 3.55503 2.38616 2.65257 2.64824 2.79384 2.47350 2.71847 2.59550 2.06627 2.08051 2.08624 2.08599 2.78894 2.06406 2.08819 2.07659 2.07660 1.73095 2.03479 2.13377 2.11463 2.12852 1.99658 2.11362 2.17299 2.12406 2.01733 2.14180 1.90096 1.93185 1.93012 1.90198 1.90045 1.89804 2.10801 2.10523 2.06994 2.12010 2.16508 1.99800 1.84707 1.89063 1.89086 1.94240 1.94168 1.94700 -3.13970 0.00074 -0.00404 -2.08864 2.07982 3.13768 -0.00271 -0.00029 -3.14068 0.00200 -3.13992 3.14000 -0.00191 -3.11927 1.07319 -1.03147 0.02612 -2.06462 2.11391 -3.13892 0.00139 -3.14109 0.00062 -0.00010 3.14088 -3.14136 -0.00037 3.14049 -0.00123 -0.00051 3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000050 0.005445 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.351462e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 6 6 7 7 7 8 8 10 10 10 5 10 9 5 6 7 5 9 8 11 12 13 14 9 15 16 17 18 1.8498 1.8813 1.2629 1.4037 1.4015 1.4785 1.309 1.4384 1.3735 1.0934 1.1009 1.104 1.1039 1.4759 1.0922 1.105 1.099 1.0988 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 5 5 5 6 5 1 1 3 3 3 8 3 3 3 12 12 13 6 6 9 2 2 4 1 1 1 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 6 7 7 9 3 4 4 8 11 11 12 13 14 13 14 14 9 15 15 4 8 8 16 17 18 17 18 18 99.2138 116.5908 122.2577 121.1512 121.9562 114.3903 121.1133 124.4963 121.6959 115.5802 122.7239 108.9119 110.6773 110.5829 108.9903 108.882 108.7599 120.775 120.6141 118.6109 121.4738 124.0405 114.4856 105.8356 108.3181 108.3519 111.2764 111.2584 111.5492 -DE/DX = -0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 5 5 5 6 6 7 7 5 5 7 7 5 5 5 6 6 6 9 9 5 5 3 3 11 11 6 6 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 5 5 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 9 9 8 8 8 8 9 9 9 3 4 16 17 18 1 4 1 4 8 11 8 11 12 13 14 12 13 14 1 3 2 8 9 15 9 15 2 4 2 -179.9466 0.0393 -0.1403 -119.5611 119.2768 179.8199 -0.1655 0.0197 -179.9657 0.0984 -179.9079 179.9009 -0.1054 -178.6191 61.5814 -59.0104 1.5897 -118.2098 121.1985 -179.8625 0.122 -179.968 -0.0097 0.0034 179.9439 -179.9899 -0.0493 179.9068 -0.0503 -0.0349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.142 AuxInfo=1/0/N:7,10,8,6,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;s1s3s4;s3;s3;s6;s2s4s8;s1;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.886580 0.000000 2.767030 4.024628 0.000000 2.589007 2.302512 2.395968 0.000000 1.773807 3.463100 1.395741 1.303237 0.000000 4.018023 3.525542 1.381647 2.759301 2.356633 0.000000 3.149572 5.485616 1.461158 3.738297 2.524758 2.458824 0.000000 4.503254 2.344260 2.390029 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-0.07935 -0.06294 0.08987 0.00396 0.11587 -0.03430 -0.04490 -0.02201 0.39164 0.02391 -0.49915 -0.65695 0.16654 -0.38789 -0.25044 0.66632 0.17466 -1.38891 0.74394 -0.12835 -0.20732 -0.21749 -0.83377 0.07707 -0.61954 0.47701 0.01843 0.19859 0.13653 -0.48544 0.37406 0.02264 0.19481 0.21549 0.27144 -0.19490 -0.01179 -0.12924 -0.02718 0.06188 0.07168 -0.16355 -0.22509 -0.19432 -0.04597 -0.03259 -0.15693 -0.22094 0.11731 -0.06004 -0.38657 0.08233 -0.25253 0.40357 0.21787 0.04260 0.16575 -0.47417 -0.62038 -0.03894 0.74444 -0.65136 -1.31565 0.19356 0.73440 -0.04742 -0.34417 -1.13601 -1.35383 -1.17914 0.35055 -0.07445 -0.33834 0.16649 -0.02950 0.06391 -0.13125 -0.20599 -0.01215 -0.02637 -0.02693 0.02696 0.06964 -0.18829 0.00653 0.00965 -0.02797 -0.00589 -0.00220 -0.00002 0.00000 0.00004 0.00004 -0.00032 -0.00002 -0.00001 0.00000 -0.00047 0.00000 -0.00018 0.00008 0.00003 0.00000 0.00175 -0.00116 0.00408 0.03692 0.04901 0.03485 0.08715 -0.05323 -0.06966 0.00997 -0.01373 0.04585 0.05097 -0.05604 0.10097 -0.07965 0.08695 -0.03164 0.19345 0.01706 0.04948 0.08878 -0.01121 -0.01933 0.00240 0.00775 -0.01580 -0.03039 -0.00398 -0.05741 0.00749 -0.01116 -0.01870 -0.04017 -0.03422 0.00117 0.00859 0.08869 0.02139 -0.02050 0.11618 0.00755 -0.00478 0.03470 -0.00820 0.01609 0.02116 0.03823 -0.07704 -0.04824 0.01479 -0.00224 -0.05055 0.03868 -0.00568 0.08436 -0.00988 0.02651 0.05444 -0.02037 -0.02219 0.07256 -0.06508 -0.06578 -0.02882 0.01701 -0.01440 -0.02760 0.05165 -0.06149 -0.06164 -0.14339 -0.00830 -0.11144 0.00404 -0.02748 0.07879 -0.01279 0.05487 0.22009 -0.08142 -0.08279 0.22279 -0.01872 0.24718 0.29601 0.76014 0.96237 -0.47651 -0.30553 -0.04229 0.28511 0.10408 -0.07491 -0.10901 0.01272 -0.00215 0.00029 -0.01665 0.01707 0.00704 0.02163 -0.00458 -0.00554 0.01685 0.00022 -0.00337 -0.00288 0.00052 0.00330 -0.00007 0.00003 -0.00033 -0.00039 0.00195 0.00021 0.00023 0.00008 0.00360 0.00006 -0.00096 -0.00044 -0.00058 0.00013 -0.00253 0.00120 -0.00414 -0.00853 -0.00655 0.00441 0.01721 -0.01224 -0.02692 0.00687 -0.00896 0.01309 0.02578 -0.02397 0.05900 -0.04655 0.04892 -0.01391 0.12342 0.01227 0.04916 0.08058 -0.02668 -0.00514 -0.01357 -0.00223 -0.02218 -0.12549 -0.03276 -0.04433 -0.06745 -0.30593 -0.21613 -0.23303 -0.44248 -0.24408 0.17213 1.36248 0.37725 -0.23793 1.67180 0.16834 0.11009 0.03875 -0.13668 0.05268 0.06349 0.30103 -0.30613 -0.56467 -0.10523 0.00688 -0.11889 0.06969 -0.34411 0.66342 -0.14965 0.54800 0.19293 0.04990 0.25411 0.47524 -0.64224 -0.39157 0.00808 0.16433 0.01976 -0.17308 0.49986 0.08635 -0.13917 -0.41583 0.55196 -0.86888 0.85319 0.24612 0.16451 0.15951 -0.13173 -0.65503 0.28477 0.39986 -0.65030 0.04107 -0.75671 -0.50709 -1.42373 -1.82846 0.53327 0.61735 0.34541 -0.20052 -0.18774 0.18065 0.40608 -0.06845 0.04351 -0.01905 0.04016 0.07394 -0.05019 -0.12227 0.02590 0.03433 -0.11473 0.00282 0.02302 0.02204 -0.00446 0.01604 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74102 1.22739 0.97719 1.00770 1.08443 0.81045 1.79594 1.80725 1.79448 0.21110 0.20911 0.21146 0.67137 0.81893 0.65154 0.40834 0.77427 0.47220 1.13246 0.85922 0.97382 0.83764 1.14016 1.24958 1.00808 0.27601 0.36658 0.36005 1.15914 0.83110 0.83008 0.66108 0.99301 0.98144 1.13209 0.06099 0.01234 0.37890 1.15973 0.83024 0.89436 0.69384 0.93938 1.14437 0.87351 -0.22911 0.27025 0.26502 1.17435 0.81420 0.76312 0.53626 0.93062 0.84035 0.80926 0.06393 0.22605 0.20570 1.17435 0.81409 0.76928 0.37549 0.86100 0.96265 0.79923 -0.00371 0.13854 0.22285 1.17420 0.81437 0.73677 0.69488 0.84829 0.88342 0.98011 0.11327 0.14241 0.22072 1.17435 0.81410 0.75625 0.51312 0.94772 0.90661 0.78421 0.15117 0.03822 0.22604 1.17442 0.81407 0.79288 0.28134 0.87208 0.90228 0.77088 0.06483 0.18863 0.18190 1.17418 0.81436 0.72329 0.81445 0.95815 0.95362 0.83123 0.24540 0.24201 0.12192 0.51854 0.23760 0.51200 0.25924 0.50991 0.21872 0.51347 0.23770 0.51078 0.22372 0.50734 0.19420 0.51260 0.23843 0.50795 0.21857 5.1688 -6.4078 -2.0206 8.4770 -70.0271 -63.7199 -66.2988 7.8654 -3.2938 -2.6915 -3.3451 2.9620 0.3831 7.8654 -3.2938 -2.6915 -20.9478 -47.5019 -6.4764 -1.2973 -25.5260 -14.6872 -20.6283 -4.4744 -10.7957 -7.3937 -1408.0280 -684.2061 -179.0860 45.7599 -42.7175 -39.0068 -13.8674 -20.0546 -12.3972 -339.3886 -257.9657 -153.6396 -10.2940 -9.1255 -24.3804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:7,10,8,6,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;s1s3s4;s3;s3;s6;s2s4s8;s1;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.118455 0.000000 2.745247 4.128434 0.000000 2.763562 2.358146 2.401020 0.000000 1.849761 3.545884 1.403684 1.308959 0.000000 4.054924 3.644719 1.401453 2.777812 2.386524 0.000000 2.988405 5.606576 1.478517 3.746192 2.524224 2.508754 0.000000 4.599827 2.420684 2.423472 2.450930 2.752768 1.373481 3.776802 0.000000 4.125580 1.262875 2.865971 1.438438 2.403240 2.477703 4.344347 1.475867 0.000000 1.881302 4.923133 4.157813 2.921694 2.841713 5.218907 4.772713 5.308505 4.325198 0.000000 4.861644 4.577306 2.117289 3.868690 3.359089 1.093418 2.653118 2.169267 3.490543 6.198318 0.000000 4.086063 6.072219 2.110248 4.510819 3.412525 2.565358 1.100912 3.937576 4.825603 5.846624 2.234850 0.000000 2.899718 6.075287 2.134853 4.097678 2.856640 3.225189 1.104011 4.410454 4.839855 4.699182 3.402267 1.794955 0.000000 2.860128 6.074115 2.133569 4.084148 2.838326 3.241406 1.103874 4.422742 4.839344 4.664023 3.429566 1.793633 1.794784 0.000000 5.691968 2.707247 3.413955 3.446453 3.844954 2.146486 4.654504 1.092248 2.216989 6.348980 2.520885 4.618119 5.310720 5.328781 0.000000 2.427943 3.909213 3.996899 2.187588 2.593730 4.813658 4.924399 4.638336 3.472339 1.105015 5.867188 5.926200 4.985929 4.956562 5.614156 0.000000 2.458985 5.548473 4.816138 3.648158 3.559049 5.895568 5.330303 5.997970 5.009492 1.098965 6.852164 6.401647 5.356227 5.005435 7.026376 1.819367 0.000000 2.459375 5.544114 4.813961 3.645274 3.556973 5.891499 5.328790 5.992960 5.005032 1.098847 6.847918 6.407009 5.037489 5.316310 7.020838 1.819074 1.817220 0.000000 1.5912587 0.9800083 0.6113133 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3068 LenP2D= 10669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -815.296876103801 -814.280620878865 1.016255224936 -815.144865944440 -0.864245065575 -815.553968743852 -0.409102799412 -815.553133258907 0.000835484945 -815.565752585273 -0.012619326366 -815.566357211846 -0.000604626573 -815.566472214976 -0.000115003131 -815.566515458742 -0.000043243765 -815.566520120096 -0.000004661354 -815.566520949758 -0.000000829662 -815.566569145906 -0.000048196148 -815.566569306290 -0.000000160384 -815.566569250536 0.000000055754 -815.566569371816 -0.000000121280 -815.566569376733 -0.000000004917 -815.566569377322 -0.000000000589 -815.566569377352 -0.000000000030 -815.566569377357 -0.000000000005 -815.566569377 19 8.134124987248e+02 -3.129540065950e+03 8.957392676600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080192. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03356506e+00 -2.52103908e+00 -7.94981333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.031113574 -0.002625952 0.039572231 -0.042016810 0.042235737 0.000251469 0.003429648 0.004425598 0.002623985 0.007453464 0.009881333 0.002706542 -0.004371397 -0.002064101 -0.002187088 0.007895184 -0.033667553 -0.004733055 0.011540354 -0.000543126 0.003465621 -0.008472088 0.026808531 0.003352505 -0.013055493 -0.044341088 -0.009553814 0.005005530 0.005327232 -0.027336576 0.001752914 -0.007683419 -0.000927715 -0.007661920 -0.001358209 -0.001745055 0.003968146 0.001808954 0.003373088 0.005817993 0.001671175 -0.002743907 -0.005219555 -0.001284964 -0.001088307 -0.003779210 0.003613647 -0.002147575 0.002160078 -0.004147438 -0.005718330 0.004439588 0.001943646 0.002835980 0.044341088 0.014820172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.597998732413 -815.598007610323 -0.000008877910 -815.598006103111 0.000001507213 -815.598007852418 -0.000001749307 -815.598007873111 -0.000000020694 -815.598007890404 -0.000000017293 -815.598007891404 -0.000000001001 -815.598007891439 -0.000000000035 -815.598007891444 -0.000000000005 -815.598007891 9 8.126164642556e+02 -3.104968236640e+03 8.840356920335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078236. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 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 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 -88.110517 -18.726122 -14.091496 -14.003365 -10.019976 -9.997265 -9.979083 -9.966319 -9.923707 -9.921314 -7.711628 -5.734904 -5.729419 -5.721345 -0.952485 -0.926050 -0.842578 -0.756344 -0.717177 -0.679217 -0.632120 -0.599741 -0.558991 -0.496799 -0.494444 -0.450025 -0.427416 -0.413161 -0.400625 -0.391616 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80.070925 105.843720 495.217134 8.126164642556D+02 PT1093.100S 2017-07-12T11:44:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.325837 -0.203615 -0.040177 0.158419 -0.363827 -0.113766 -0.608430 -0.311771 -0.043308 -0.878599 0.243860 0.228754 0.271375 0.248833 0.265501 0.298460 0.248967 0.273488 0.00000 -9.99727 -9.97908 -9.96632 -9.92371 -9.92131 -7.71163 -5.73490 -5.72942 -5.72135 -0.95248 -0.92605 -0.84258 -0.75634 -0.71718 -0.67922 -0.63212 -0.59974 -0.55899 -0.49680 -0.49444 -0.45003 -0.42742 -0.41316 -0.40063 -0.39162 -0.39049 -0.38122 -0.36229 -0.34213 -0.32562 -0.30379 -0.29986 -0.23161 -0.21946 -0.21248 -0.19286 -0.07115 -0.06063 -0.01476 0.00028 0.05010 0.06425 0.07703 0.09734 0.10884 0.12537 0.13365 0.14293 0.16444 0.16940 0.17624 0.18654 0.19424 0.20907 0.22898 0.24268 0.24890 0.25704 0.27638 0.28481 0.29765 0.30676 0.31817 0.32976 0.33046 0.35528 0.37141 0.37696 0.40149 0.41035 0.42659 0.44880 0.47712 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112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74106 1.22733 0.97793 1.00783 1.08370 0.84090 1.79199 1.79393 1.80913 0.21200 0.21119 0.20974 0.61507 0.64653 0.82952 0.45005 0.45835 0.91980 1.13254 0.85915 0.97725 0.85411 1.18979 1.16317 1.01485 0.33806 0.32854 0.36875 1.15916 0.83112 0.82833 0.67710 0.97724 0.97690 1.13589 0.06537 0.06102 0.37981 1.15967 0.83042 0.87619 0.72586 0.93493 1.10785 0.91319 -0.10405 0.24921 0.30509 1.17444 0.81435 0.76856 0.48190 0.90589 0.83234 0.79850 0.02166 0.14190 0.22409 1.17444 0.81415 0.77014 0.41147 0.82222 0.96149 0.79602 -0.00191 0.13654 0.22817 1.17424 0.81439 0.73629 0.71202 0.87313 0.85360 0.96847 0.12667 0.13181 0.21214 1.17436 0.81417 0.75455 0.51599 0.94565 0.88689 0.79427 0.16861 0.00766 0.23107 1.17453 0.81413 0.79124 0.28086 0.84067 0.89129 0.76166 0.10089 0.14728 0.18484 1.17428 0.81432 0.72793 0.83292 0.99725 0.75540 0.94297 0.23193 0.11955 0.22338 0.51332 0.24172 0.51092 0.26483 0.50713 0.22835 0.50705 0.22860 0.50752 0.23938 0.48987 0.16718 0.50728 0.22879 0.50732 0.22854 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.173943 -0.226228 -0.091931 0.001658 -0.163614 -0.112713 -0.602758 -0.293221 0.012610 -0.819937 0.244958 0.224254 0.264522 0.264346 0.253101 0.342946 0.263931 0.264134 0.00000 1.51226923e+00 -2.18744208e+00 5.38185646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8438 -5.5599 1.3679 6.8963 -69.3512 -57.9586 -67.8630 9.7519 -3.7517 -0.7947 -4.2936 7.0990 -2.8054 9.7519 -3.7517 -0.7947 -79.7574 -10.7945 61.1983 -4.0493 -5.8021 24.7071 -26.8381 8.8361 27.1903 -9.7322 -1479.0908 -784.2606 -173.4906 57.0132 23.1152 -1.2633 82.4781 47.2262 91.1720 -357.0692 -270.5258 -173.7935 26.5827 -0.9669 -3.6908 0 -815.5980079 9.093E-9 6.251E-5 -3.1921733,5.2779303,-2.085757,7.2503049,-2.7892623,-0.5908352 C01 [X(C6H8N2O1S1)] 1.5122692 -2.1874421 0.5381856 @ -0.000042422 0.000035882 0.000019346 0.000151867 -0.000134162 0.000079496 -0.000001558 -0.000065515 0.000037885 0.000137207 0.000032016 0.000077500 0.000019342 0.000047197 -0.000083208 0.000048554 0.000021267 0.000005857 -0.000034590 0.000061306 -0.000047718 0.000054787 0.000024030 -0.000004818 -0.000243690 0.000071028 -0.000121968 -0.000061372 -0.000088307 -0.000071315 -0.000009424 -0.000002258 -0.000007295 -0.000013219 -0.000017133 0.000038818 0.000019208 -0.000029932 -0.000028106 0.000003148 0.000006547 0.000014958 -0.000009318 0.000022552 0.000013450 -0.000002389 0.000013905 0.000002593 -0.000026890 0.000013285 0.000041183 0.000010759 -0.000011707 0.000033341 148.142 AuxInfo=1/0/N:7,10,8,6,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;s1s3s4;s3;s3;s6;s2s4s8;s1;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138728 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.142 0 1 AuxInfo=1/0/N:7,10,8,6,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;s1s3s4;s3;s3;s6;s2s4s8;s1;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24813.inp" -scrdir="/scratch/" chk=000138728-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 000138728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000233 0.000066 0.044280 0.010908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.645211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.7180999555 124 284 124 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:7,10,8,6,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;s1s3s4;s3;s3;s6;s2s4s8;s1;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.118454 0.000000 2.745247 4.128435 0.000000 2.763561 2.358146 2.401020 0.000000 1.849761 3.545884 1.403685 1.308958 0.000000 4.054924 3.644718 1.401453 2.777812 2.386524 0.000000 2.988405 5.606575 1.478516 3.746192 2.524224 2.508753 0.000000 4.599827 2.420683 2.423473 2.450931 2.752768 1.373482 3.776802 0.000000 4.125580 1.262875 2.865971 1.438439 2.403240 2.477703 4.344348 1.475868 0.000000 1.881301 4.923133 4.157812 2.921693 2.841712 5.218906 4.772713 5.308505 4.325198 0.000000 4.861644 4.577306 2.117289 3.868690 3.359089 1.093418 2.653117 2.169267 3.490544 6.198317 0.000000 4.086063 6.072219 2.110248 4.510819 3.412525 2.565358 1.100912 3.937576 4.825603 5.846624 2.234850 0.000000 2.899718 6.075287 2.134852 4.097678 2.856640 3.225189 1.104012 4.410454 4.839856 4.699181 3.402267 1.794955 0.000000 2.860128 6.074114 2.133569 4.084147 2.838326 3.241405 1.103875 4.422742 4.839343 4.664023 3.429565 1.793633 1.794784 0.000000 5.691968 2.707247 3.413955 3.446453 3.844954 2.146486 4.654504 1.092247 2.216989 6.348979 2.520885 4.618118 5.310720 5.328780 0.000000 2.427943 3.909212 3.996899 2.187588 2.593730 4.813658 4.924399 4.638336 3.472339 1.105015 5.867187 5.926200 4.985930 4.956562 5.614156 0.000000 2.458985 5.548473 4.816137 3.648158 3.559049 5.895567 5.330302 5.997970 5.009492 1.098965 6.852163 6.401647 5.356227 5.005434 7.026376 1.819367 0.000000 2.459375 5.544114 4.813960 3.645273 3.556972 5.891498 5.328790 5.992960 5.005031 1.098847 6.847917 6.407009 5.037489 5.316309 7.020837 1.819074 1.817219 0.000000 C6H8N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:7,10,8,6,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;s1s3s4;s3;s3;s6;s2s4s8;s1;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.5912587 0.9800084 0.6113134 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= 3240 NPrTT= 16164 LenC2= 3068 LenP2D= 10669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -815.319609993509 -814.250835994914 1.068773998595 -815.165085161190 -0.914249166276 -815.588624526772 -0.423539365582 -815.586995215226 0.001629311547 -815.589602689487 -0.002607474262 -815.597958324259 -0.008355634771 -815.597989460556 -0.000031136298 -815.598013926029 -0.000024465473 -815.598016177352 -0.000002251323 -815.598030589079 -0.000014411727 -815.598030682665 -0.000000093586 -815.598030593229 0.000000089436 -815.598030722198 -0.000000128968 -815.598030733068 -0.000000010870 -815.598030733673 -0.000000000605 -815.598030733750 -0.000000000077 -815.598030733759 -0.000000000009 -815.598030734 18 8.126163366883e+02 -3.104967969507e+03 8.840355021299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078440. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31069152. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.97D-15 1.75D-09 XBig12= 3.04D+02 9.53D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 6.90D+01 1.73D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 9.77D-01 1.31D-01. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 8.67D-04 4.18D-03. 39 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 2.44D-07 1.02D-04. 9 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 3.10D-11 8.12D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 2.98D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 266 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.011 -4.988 117.352 -0.019 0.048 47.561 270.344 -62.344 260.735 -0.039 0.095 71.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462.200S 2017-07-12T11:46:27.000+02:00 -88.11052 -18.72612 -14.09150 -14.00337 -10.01998 -9.99727 -9.97908 -9.96632 -9.92371 -9.92132 -7.71163 -5.73491 -5.72942 -5.72135 -0.95249 -0.92605 -0.84258 -0.75635 -0.71718 -0.67922 -0.63212 -0.59974 -0.55899 -0.49680 -0.49445 -0.45003 -0.42742 -0.41316 -0.40063 -0.39162 -0.39049 -0.38122 -0.36229 -0.34214 -0.32562 -0.30379 -0.29986 -0.23161 -0.21947 -0.21249 -0.19286 -0.07114 -0.06063 -0.01477 0.00027 0.05010 0.06426 0.07704 0.09734 0.10883 0.12536 0.13365 0.14293 0.16443 0.16940 0.17624 0.18652 0.19425 0.20907 0.22898 0.24267 0.24891 0.25704 0.27639 0.28482 0.29765 0.30677 0.31817 0.32976 0.33047 0.35529 0.37141 0.37693 0.40149 0.41040 0.42659 0.44879 0.47710 0.51483 0.53743 0.54552 0.56472 0.59409 0.60689 0.67586 0.67907 0.69994 0.75097 0.77686 0.78186 0.81610 0.82430 0.84683 0.85814 0.89856 0.92100 0.94394 0.99775 1.00111 1.03722 1.04061 1.07477 1.09317 1.13787 1.16436 1.20081 1.27948 1.38500 1.42092 1.70933 5.10353 5.13478 5.23934 7.39701 22.33732 22.40291 22.49583 22.50900 22.55118 22.66012 31.44018 31.52306 41.57365 191.64820 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.173860 -0.226187 -0.092063 0.001677 -0.163441 -0.112547 -0.602753 -0.293280 0.012498 -0.819945 0.244902 0.224240 0.264526 0.264356 0.253113 0.342963 0.263939 0.264142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N N C C C C C C 0.173860 -0.226187 -0.092063 0.001677 -0.163441 0.132355 0.150369 -0.040166 0.012498 0.051099 0.00000 -1.15236918e+00 2.45633289e+00 2.74815378e-03 1.36011385e+02 -4.98798998e+00 1.17352144e+02 -1.91703710e-02 4.78306950e-02 4.75605714e+01 -2.1677 -0.0020 -0.0017 0.0030 11.2343 13.0079 74.3531 81.1358 95.7572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.2847 81.0788 95.7564 152.4603 166.5351 180.4019 242.3757 285.6473 351.2087 396.7596 423.4230 463.0605 529.2031 614.7293 656.5650 679.6571 726.4290 750.5400 815.3470 858.9323 947.3772 977.5858 990.1685 1015.8632 1066.1844 1117.7426 1125.9682 1188.7020 1230.5648 1332.9544 1342.0470 1387.3921 1445.7079 1449.4618 1461.5163 1475.3448 1481.9080 1493.4547 1602.8833 1637.1490 2983.7353 2995.9260 3084.5405 3115.7389 3118.3966 3157.1473 3163.0563 3196.6608 3.2761 2.5595 1.3040 2.3588 1.5643 4.0838 3.8891 3.6988 6.8319 5.6629 3.5405 8.0090 4.8933 6.0360 8.3077 9.1032 3.5873 6.2816 1.8058 7.1378 1.3017 2.7797 1.1600 1.2527 3.1541 1.3062 1.8911 1.5352 5.2543 1.1659 1.9072 2.5709 1.1853 1.0569 1.0397 1.0556 2.0139 1.8433 9.0177 7.3731 1.0346 1.0340 1.1026 1.0959 1.1012 1.1071 1.0902 1.0986 0.0107 0.0099 0.0070 0.0323 0.0256 0.0783 0.1346 0.1778 0.4965 0.5252 0.3740 1.0118 0.8074 1.3439 2.1100 2.4776 1.1153 2.0848 0.7073 3.1027 0.6883 1.5652 0.6701 0.7617 2.1125 0.9615 1.4126 1.2781 4.6879 1.2205 2.0239 2.9156 1.4597 1.3083 1.3085 1.3537 2.6057 2.4223 13.6505 11.6434 5.4269 5.4679 6.1808 6.2682 6.3095 6.5015 6.4263 6.6146 7.6230 0.7583 2.3489 0.0656 1.2027 9.9852 2.5515 0.9839 8.3771 14.9699 1.2514 3.0981 2.1787 2.4103 1.8474 14.1165 0.2118 0.7386 59.5541 4.1893 0.5730 8.2701 3.9990 38.2262 100.0621 1.0955 45.5722 17.9502 69.9994 15.4731 139.1302 70.7580 7.1017 4.3244 14.8228 18.6124 163.8936 215.5956 38.0253 495.2678 53.0221 26.8172 12.3802 2.3430 12.2942 11.1451 5.2609 6.3918 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.00 -0.24 0.00 0.00 -0.27 0.00 0.00 -0.08 0.19 0.05 0.24 -0.18 -0.05 0.24 0.00 0.00 -0.32 0.00 0.00 -0.08 0.20 0.12 -0.40 -0.20 -0.13 -0.40 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 -0.01 -0.65 0.22 0.30 -0.04 -0.21 -0.29 -0.03 0.00 0.00 0.22 0.00 0.00 -0.07 0.10 0.10 -0.22 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