Gaussian 09 GINC-KIMIK2150 CBGUSER 000006599 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.16879999999999 0 1 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13SS1NCCC3HHHHHHH/rB:;;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13118.inp" -scrdir="/scratch/" chk=000006599.chk nprocshared=12 mem=21GB #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 000006599 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 14 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 5 5 5 6 13 6 4 5 6 7 8 9 10 11 12 1.7748 1.341 1.6872 1.4654 1.4659 1.4084 1.0946 1.0946 1.0897 1.094 1.0935 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 7 7 8 3 3 3 10 10 11 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 13 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 2 3 3 96.7716 113.6699 122.6579 123.645 108.3926 108.4735 113.8045 109.3751 108.4741 108.2594 108.8082 109.8115 110.829 109.6888 109.1698 108.5196 117.3427 116.4893 126.1636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 2 3 7 8 9 7 8 9 10 11 12 10 11 12 1 2 1 2 -0.3573 -179.6484 59.4299 -59.2354 -179.795 -118.7352 122.5995 2.0399 -111.5532 128.3804 8.4945 66.5911 -53.4753 -173.3611 179.214 -0.006 1.2327 -177.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 13 13 13 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= 1711 NPrTT= 7895 LenC2= 1642 LenP2D= 5581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.41D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00785 0.00841 0.01017 0.01597 0.05714 0.07316 0.07507 0.07600 0.07644 0.11703 0.16001 0.16015 0.16028 0.16117 0.16238 0.16457 0.17765 0.25760 0.26177 0.27647 0.33296 0.34252 0.34332 0.34362 0.34407 0.34428 0.34945 0.35821 0.37168 0.41414 0.43389 0.58634 RFO step: Lambda=-7.52383349D-07. 1 2 3 0.00167476 0.00000199 0.00000000 0.00000528 0.00000507 0.00000507 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.52630 2.60678 3.22383 2.79224 2.79696 2.59250 2.08959 2.08996 2.07895 2.08953 2.08933 2.07955 1.61846 2.03291 2.11618 2.13410 1.92018 1.92155 1.90009 1.90580 1.90878 1.90733 1.93875 1.93833 1.89910 1.89502 1.89630 1.89543 2.11481 1.95694 2.21143 -0.00010 -3.14158 1.03467 -1.06656 3.12612 -2.10823 2.07374 -0.01677 -2.07900 2.09320 0.00777 1.06390 -1.04708 -3.13251 3.13972 -0.00175 -0.00325 3.13846 -0.00014 0.00017 0.00028 -0.00002 0.00003 -0.00023 -0.00002 -0.00003 0.00009 -0.00001 0.00001 0.00006 -0.00008 0.00002 -0.00005 0.00003 -0.00004 -0.00002 -0.00005 0.00001 0.00005 0.00005 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00002 -0.00030 0.00040 -0.00010 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00180 0.00087 0.00094 -0.00022 0.00007 -0.00044 -0.00001 -0.00010 0.00029 0.00003 0.00005 0.00009 -0.00051 0.00032 0.00000 -0.00039 -0.00016 -0.00003 -0.00026 -0.00018 0.00030 0.00034 -0.00011 -0.00026 0.00025 -0.00004 -0.00005 0.00021 -0.00100 0.00152 -0.00052 0.00096 0.00051 0.00043 0.00077 0.00053 0.00087 0.00122 0.00098 0.00043 0.00073 0.00046 -0.00002 0.00028 0.00001 -0.00055 -0.00103 -0.00008 -0.00056 0.00047 -0.00013 0.00032 0.00014 0.00005 -0.00016 -0.00003 0.00002 -0.00002 -0.00007 -0.00001 0.00007 -0.00013 -0.00017 -0.00006 0.00022 -0.00014 -0.00013 0.00001 0.00004 0.00009 0.00013 -0.00022 0.00011 -0.00005 0.00018 -0.00011 0.00008 -0.00027 0.00031 -0.00003 -0.00302 -0.00261 0.00101 0.00113 0.00104 -0.00018 -0.00006 -0.00015 -0.00291 -0.00307 -0.00321 -0.00170 -0.00186 -0.00200 0.00122 0.00166 -0.00004 0.00040 -0.00133 0.00074 0.00126 -0.00009 0.00012 -0.00060 -0.00004 -0.00008 0.00027 -0.00004 0.00004 0.00017 -0.00064 0.00018 -0.00004 -0.00014 -0.00030 -0.00016 -0.00025 -0.00014 0.00039 0.00047 -0.00032 -0.00015 0.00020 0.00014 -0.00016 0.00030 -0.00128 0.00183 -0.00055 -0.00206 -0.00210 0.00143 0.00190 0.00157 0.00069 0.00116 0.00083 -0.00248 -0.00234 -0.00275 -0.00173 -0.00159 -0.00199 0.00066 0.00062 -0.00013 -0.00016 3.52497 2.60752 3.22509 2.79215 2.79708 2.59190 2.08955 2.08988 2.07923 2.08949 2.08937 2.07971 1.61782 2.03308 2.11614 2.13396 1.91988 1.92139 1.89984 1.90566 1.90917 1.90780 1.93843 1.93818 1.89930 1.89516 1.89614 1.89572 2.11353 1.95877 2.21088 -0.00216 3.13951 1.03610 -1.06466 3.12770 -2.10754 2.07489 -0.01594 -2.08148 2.09086 0.00502 1.06218 -1.04866 -3.13450 3.14038 -0.00113 -0.00337 3.13830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000099 0.005413 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 5 5 5 6 13 6 4 5 6 7 8 9 10 11 12 1.866 1.3794 1.706 1.4776 1.4801 1.3719 1.1058 1.106 1.1001 1.1057 1.1056 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 4 4 5 3 3 3 7 7 8 3 3 3 10 10 11 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 13 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 2 3 3 92.7308 116.4769 121.2482 122.2748 110.0183 110.0965 108.8671 109.1944 109.3653 109.282 111.0821 111.058 108.8103 108.5769 108.6501 108.6 121.1697 112.1245 126.7058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 13 13 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 2 3 7 8 9 7 8 9 10 11 12 10 11 12 1 2 1 -0.0057 180.0007 59.282 -61.1093 179.1138 -120.7924 118.8163 -0.9606 -119.118 119.9317 0.4451 60.9573 -59.9931 -179.4797 179.8926 -0.1005 -0.1861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13SS1NCCC3HHHHHHH/rB:;;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 2.957553 0.000000 2.713523 2.763013 0.000000 4.112043 3.197270 1.465376 0.000000 3.034731 4.124387 1.465929 2.453790 0.000000 1.774807 1.687151 1.408364 2.521537 2.533803 0.000000 4.670858 3.910536 2.087484 1.094568 2.686892 3.205856 0.000000 4.693198 3.953202 2.088553 1.094623 2.686644 3.229015 1.786407 0.000000 4.429973 2.708044 2.150328 1.089738 3.419444 2.672149 1.772440 1.770089 0.000000 3.033414 4.456820 2.092794 3.112564 1.093974 2.869962 3.053235 3.572472 4.017098 0.000000 2.835248 4.435308 2.105032 3.233236 1.093461 2.800894 3.676091 3.260794 4.114676 1.788428 0.000000 4.119176 4.879712 2.118228 2.470194 1.094185 3.427428 2.496575 2.384378 3.551770 1.783295 1.775655 0.000000 1.340966 2.713014 3.643933 4.868658 4.275354 2.347207 5.488248 5.522211 4.907077 4.282162 4.117593 5.338919 0.000000 2.5875627 2.1480317 1.1915749 -9.93340 -7.70864 -7.63366 -5.73182 -5.72531 -5.71816 -5.65734 -5.64969 -5.64445 -0.89453 -0.75986 -0.68509 -0.65519 -0.62150 -0.51156 -0.45854 -0.44037 -0.42651 -0.38311 -0.38027 -0.35703 -0.35342 -0.32167 -0.30517 -0.22701 -0.18991 -0.17610 -0.05529 -0.00518 0.02877 0.06533 0.08551 0.09273 0.12703 0.13012 0.14197 0.16068 0.18577 0.18795 0.20779 0.22924 0.26449 0.27974 0.29086 0.32438 0.35392 0.35883 0.38833 0.40851 0.49358 0.51288 0.54526 0.54998 0.58125 0.60865 0.61723 0.63525 0.72346 0.76120 0.79291 0.84867 0.88455 0.89360 0.99539 1.02686 1.05210 1.08171 1.09574 1.12027 1.22760 1.34837 5.08073 5.11161 5.14443 5.17563 5.19801 5.22524 7.29528 7.43909 22.39283 22.51427 22.55711 31.44277 191.52169 191.69162 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 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 -88.10358 -88.03065 -14.05866 -9.99974 -9.94378 -9.93340 -7.70864 -7.63366 -5.73182 -5.72531 -5.71816 -5.65734 -5.64969 -5.64445 -0.89453 -0.75986 -0.68509 -0.65519 -0.62150 -0.51156 -0.45854 -0.44037 -0.42651 -0.38311 -0.38027 -0.35703 -0.35342 -0.32167 -0.30517 -0.22701 -0.18991 -0.17610 -0.05529 -0.00518 0.02877 0.06533 0.08551 0.09273 0.12703 0.13012 0.14197 0.16068 0.18577 0.18795 0.20779 0.22924 0.26449 0.27974 0.29086 0.32438 0.35392 0.35883 0.38833 0.40851 0.49358 0.51288 0.54526 0.54998 0.58125 0.60865 0.61723 0.63525 0.72346 0.76120 0.79291 0.84867 0.88455 0.89360 0.99539 1.02686 1.05210 1.08171 1.09574 1.12027 1.22760 1.34837 5.08073 5.11161 5.14443 5.17563 5.19801 5.22524 7.29528 7.43909 22.39283 22.51427 22.55711 31.44277 191.52169 191.69162 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11459 -0.00002 -0.00008 0.00192 -0.00001 0.00000 0.00000 0.00000 0.00426 0.02117 0.01031 0.01861 -0.00395 -0.00371 0.00381 0.00009 0.00209 0.00547 -0.00071 0.01140 -0.00104 -0.00005 0.00867 0.00012 0.00009 -0.00065 0.00019 0.00225 -0.01543 0.00011 -0.00306 0.00104 0.00341 0.00070 -0.00249 0.00220 0.00384 -0.00148 -0.00049 -0.00216 -0.00498 -0.00136 0.00165 -0.00021 -0.00018 -0.00163 0.00428 0.00827 -0.01068 -0.00723 0.00085 -0.00011 0.00196 -0.00543 0.00845 -0.00451 0.00505 -0.02060 0.00471 0.00138 -0.00199 0.00011 -0.00502 -0.00232 0.00171 0.00804 0.00109 -0.00106 0.00344 -0.00145 -0.00007 -0.00286 -0.00002 0.00087 -0.00072 0.00071 0.09013 -0.06082 -0.00094 -0.00013 -0.00016 -0.00012 -1.21542 0.91360 0.67074 0.00001 0.00000 0.00002 0.00000 0.00001 -0.32335 -0.00005 -0.00022 0.00548 -0.00002 0.00000 0.00000 0.00000 0.01269 0.06331 0.03090 0.05581 -0.01185 -0.01116 0.01155 0.00026 0.00635 0.01650 -0.00212 0.03444 -0.00318 -0.00015 0.02624 0.00036 0.00027 -0.00194 0.00058 0.00660 -0.04694 0.00026 -0.00936 0.00276 0.01059 0.00216 -0.00753 0.00673 0.01165 -0.00450 -0.00150 -0.00650 -0.01475 -0.00402 0.00492 -0.00049 -0.00059 -0.00482 0.01296 0.02390 -0.03023 -0.02043 0.00244 -0.00017 0.00580 -0.01595 0.02479 -0.01321 0.01446 -0.05911 0.01390 0.00374 -0.00503 0.00093 -0.01368 -0.00650 0.00504 0.02283 0.00309 -0.00293 0.00994 -0.00416 -0.00026 -0.01068 -0.00007 0.00351 -0.00269 0.00294 0.36729 -0.24828 -0.00285 -0.00044 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0.62287 -0.06351 -0.15568 -0.06071 -0.10802 0.25115 -0.00476 0.00566 0.01443 0.19137 -0.41647 -0.12281 0.17030 0.10516 0.01670 -0.04949 0.05217 0.32857 -0.18669 -0.37076 0.02998 -0.04765 -0.04517 -0.14310 -0.24907 0.05820 0.43743 -1.37998 0.56120 0.10483 1.29472 0.56721 0.25834 0.19000 -0.25108 -0.63432 -0.09228 -0.28390 -0.34081 0.04397 -0.00229 -0.00760 0.00663 -0.14251 -0.22160 -0.39323 -0.21405 0.07569 0.02456 -0.02634 0.01009 -0.01179 -0.04316 0.01794 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74100 1.22743 0.97630 1.00939 1.07926 0.83843 1.79149 1.79735 1.80979 0.21097 0.21064 0.20956 0.62778 0.69289 0.84109 0.38905 0.50121 0.96572 0.74102 1.22739 0.97706 1.00996 1.05839 0.87345 1.80139 1.79636 1.79908 0.21134 0.21225 0.21213 0.72695 0.66065 0.68790 0.71018 0.47849 0.78842 1.15919 0.83122 0.82468 0.63473 0.93469 0.95485 1.17622 0.01209 0.03560 0.41100 1.17423 0.81437 0.73739 0.68840 0.89960 0.85084 0.95464 0.17290 0.14187 0.19124 1.17421 0.81440 0.73671 0.69920 0.90695 0.83352 0.97080 0.16402 0.09916 0.22632 1.17456 0.81424 0.77635 0.60803 0.85068 0.91543 0.76644 0.19061 0.16495 0.29752 0.51557 0.24615 0.51553 0.24798 0.50708 0.21026 0.51295 0.22815 0.51283 0.22801 0.51401 0.24699 0.50466 0.33419 -3.5256 -1.8274 0.0236 3.9711 -46.1339 -54.3361 -53.6020 -4.2089 0.0566 -0.0049 5.2234 -2.9788 -2.2447 -4.2089 0.0566 -0.0049 -58.9361 4.5499 0.0693 -28.6625 -11.2030 -0.3465 -23.9205 0.9322 -0.4056 -0.0236 -676.9489 -567.7744 -75.3530 -30.0451 1.7362 2.5308 0.3596 -0.7835 -0.7212 -206.3885 -136.7862 -108.2423 -0.1723 0.1956 1.9942 0 0 0 0 0 0 0 0 0 0 0 0 0 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13SS1NCCC3HHHHHHH/rB:;;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 3.112519 0.000000 2.700459 2.755035 0.000000 4.125960 3.159789 1.477589 0.000000 2.904496 4.121198 1.480087 2.514753 0.000000 1.866037 1.705979 1.371892 2.483637 2.498252 0.000000 4.714397 3.913251 2.127109 1.105763 2.785434 3.208766 0.000000 4.711137 3.890730 2.128243 1.105960 2.800363 3.198407 1.802775 0.000000 4.390518 2.561897 2.108290 1.100136 3.437031 2.548489 1.799934 1.799167 0.000000 2.804071 4.475912 2.142586 3.252084 1.105732 2.839381 3.276392 3.751935 4.093572 0.000000 2.792958 4.469384 2.142207 3.256935 1.105628 2.832781 3.740154 3.295112 4.103898 1.795549 0.000000 4.002976 4.864508 2.109974 2.509468 1.100449 3.382144 2.516026 2.535257 3.586647 1.792169 1.791521 0.000000 1.379450 2.815919 3.607047 4.855850 4.166242 2.372815 5.516647 5.506006 4.819088 4.097645 4.086109 5.243616 0.000000 2.3750260 2.2662988 1.1773227 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 7895 LenC2= 1640 LenP2D= 5575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.48D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -968.899979861307 -968.928434449668 -0.028454588361 -968.955253054531 -0.026818604864 -968.953594747814 0.001658306717 -968.976853247724 -0.023258499910 -968.979233194181 -0.002379946457 -968.979342861795 -0.000109667614 -968.979349702917 -0.000006841123 -968.979351058259 -0.000001355342 -968.979399470710 -0.000048412451 -968.979399591930 -0.000000121220 -968.979399576413 0.000000015517 -968.979399594248 -0.000000017835 -968.979399594595 -0.000000000348 -968.979399594648 -0.000000000053 -968.979399594660 -0.000000000011 -968.979399594658 0.000000000002 -968.979399595 17 9.662657033997e+02 -3.011317406702e+03 7.176717658612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9342292. IVT= 44496 IEndB= 44496 NGot= 2818572288 MDV= 2810141233 LenX= 2810141233 LenY= 2810132692 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38707841e+00 -7.18955887e-01 9.28120391e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 7 6 6 6 1 1 1 1 1 1 1 -0.017544168 -0.044860767 -0.000200012 0.002197564 0.023287582 -0.000240471 0.030428562 0.005865057 -0.003207488 0.000613691 0.001052888 0.000087616 0.009107462 -0.004148527 0.001082787 -0.032897810 0.016230655 0.000842722 -0.006005531 0.002299642 0.005888344 -0.005995272 0.001598695 -0.005383439 0.009608831 0.001408216 0.000167886 -0.001873634 -0.008161450 0.005717505 0.000790650 -0.007460651 -0.004296816 -0.002842545 0.002791810 -0.000400376 0.014412201 0.010096849 -0.000058259 0.044860767 0.012432839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -968.988067820092 -968.988461476480 -0.000393656388 -968.988461410431 0.000000066049 -968.988461951733 -0.000000541302 -968.988439834289 0.000022117445 -968.988439686794 0.000000147495 -968.988439758922 -0.000000072129 -968.988439971292 -0.000000212370 -968.988439977351 -0.000000006059 -968.988439977502 -0.000000000151 -968.988439977496 0.000000000006 -968.988439977497 0.000000000000 -968.988439977 12 9.660135028755e+02 -3.005295237062e+03 7.147986590279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9342292. IVT= 44496 IEndB= 44496 NGot= 2818572288 MDV= 2810141233 LenX= 2810141233 LenY= 2810132692 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 -88.102943 -88.036410 -14.064506 -10.003359 -9.949296 -9.938183 -7.705475 -7.638442 -5.728646 -5.723188 -5.714976 -5.662299 -5.654235 -5.649614 -0.901456 -0.737087 -0.688714 -0.651999 -0.623349 -0.508084 -0.457468 -0.438664 -0.416850 -0.382336 -0.380479 -0.356976 -0.354041 -0.316443 -0.308106 -0.228379 -0.192974 -0.181009 -0.056035 -0.025296 0.018500 0.059807 0.077056 0.088567 0.121853 0.128012 0.136244 0.157498 0.181877 0.183291 0.204401 0.230891 0.269244 0.280871 0.285872 0.317645 0.352853 0.355101 0.385776 0.425450 0.497901 0.518437 0.550308 0.552734 0.580762 0.613154 0.632613 0.633438 0.700402 0.741753 0.789896 0.847013 0.873512 0.887204 1.000370 1.009431 1.053479 1.076632 1.082339 1.119933 1.215749 1.357506 5.085738 5.108687 5.141621 5.172288 5.196819 5.213818 7.293594 7.421787 22.383394 22.507794 22.549150 31.439921 191.518720 191.666542 121.095993 121.096170 22.047866 15.959774 15.957366 15.957362 18.390408 18.391128 17.450587 17.458474 17.471608 17.449731 17.464025 17.468817 1.886340 1.942198 1.604125 1.992398 2.005438 1.577601 1.414012 1.030879 1.532779 1.506837 1.012913 1.198108 1.809073 1.297031 1.963937 1.833115 1.837016 1.903644 1.950361 1.882255 1.946158 1.850170 1.676902 1.168472 1.448341 0.945533 1.127895 1.258895 1.513504 0.819623 1.706966 1.468208 1.259792 1.323814 1.554081 2.225162 1.449800 2.785425 2.010468 2.762569 2.551110 2.583216 2.692523 2.686680 2.649768 2.793796 2.385567 2.379051 2.405154 2.804548 2.767645 3.117390 2.903190 2.781473 2.550325 2.496410 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-0.26281 -0.18506 0.12985 0.29442 -1.38042 0.53360 0.01980 -0.80146 1.10591 0.27458 0.00227 0.13752 -0.67754 -0.04710 0.34906 -0.41537 0.02145 0.00014 0.00224 -0.00015 -0.06848 -0.14012 -0.42215 -0.16942 0.08478 0.01816 -0.03488 0.01125 -0.02168 -0.03485 0.01900 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74104 1.22736 0.97728 1.00886 1.08210 0.86286 1.79098 1.79523 1.81004 0.21143 0.21132 0.20987 0.61425 0.66001 0.83926 0.43363 0.52615 0.99166 0.74104 1.22737 0.97732 1.00977 1.06263 0.87396 1.80197 1.79446 1.79960 0.21117 0.21253 0.21203 0.73472 0.63668 0.69450 0.72561 0.46278 0.80201 1.15921 0.83118 0.82878 0.62796 0.95060 0.95375 1.16329 0.00742 0.04824 0.40024 1.17426 0.81439 0.73598 0.69947 0.90760 0.82955 0.94934 0.17002 0.12747 0.20109 1.17425 0.81441 0.73460 0.70987 0.90745 0.81855 0.96600 0.17549 0.09540 0.22620 1.17466 0.81421 0.77499 0.62032 0.85007 0.88751 0.75085 0.16538 0.16876 0.28964 0.51030 0.25288 0.51012 0.25225 0.50171 0.22424 0.50718 0.22992 0.50720 0.22982 0.51226 0.25005 0.48818 0.35200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S N C C C H H H H H H H 0.006667 0.019844 0.029325 -0.609152 -0.622211 -0.496379 0.236829 0.237631 0.274048 0.262903 0.262978 0.237695 0.159823 0.00000 -1.47197337e+00 -6.77739286e-01 6.86049928e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7414 -1.7226 0.0174 4.1189 -46.8155 -54.0987 -53.8703 -3.8237 0.0533 -0.0010 4.7793 -2.5039 -2.2754 -3.8237 0.0533 -0.0010 -56.5942 2.7024 -1.2789 -27.1866 -10.3961 -0.1598 -22.6641 0.8298 -0.4155 0.0336 -647.0402 -610.0660 -76.3328 -29.6246 -0.5596 3.0744 4.2394 -1.2005 4.2084 -206.9605 -130.7518 -115.9363 1.0284 -0.3632 1.4351 0 -968.98844 6.61E-9 1.479E-4 3.5533068,-1.8615796,-1.6917272,-2.8428533,0.0396536,-0.0007461 C01 [X(C3H7N1S2)] -1.4719734 -0.6777393 0.0068605 @ -0.000058382 0.000094207 0.000007649 0.000217796 0.000185343 -0.000000431 0.000225582 0.000185105 0.000008809 -0.000050626 0.000038571 -0.000040873 -0.000013889 -0.000053290 -0.000037077 -0.000531968 -0.000573415 0.000030571 0.000014969 -0.000026483 -0.000014023 -0.000000481 -0.000035191 0.000042091 0.000106962 0.000048763 -0.000000758 -0.000003401 0.000027952 0.000001467 0.000009917 0.000018374 -0.000012828 -0.000061429 0.000015655 0.000026908 0.000144950 0.000074410 -0.000011505 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13SS1NCCC3HHHHHHH/rB:;;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000006599 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H7NS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.16879999999999 0 1 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13SS1NCCC3HHHHHHH/rB:;;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4094.inp" -scrdir="/scratch/" chk=000006599-Freq.chk nprocshared=8 mem=31GB #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 000006599 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 14 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 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 (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| 0.000595 0.000163 0.028869 0.009122 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.710717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 355.4946264775 90 196 90 32 32 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13SS1NCCC3HHHHHHH/rB:;;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 3.112519 0.000000 2.700459 2.755035 0.000000 4.125959 3.159789 1.477589 0.000000 2.904496 4.121199 1.480088 2.514753 0.000000 1.866037 1.705979 1.371892 2.483637 2.498253 0.000000 4.714397 3.913251 2.127109 1.105763 2.785435 3.208766 0.000000 4.711137 3.890731 2.128243 1.105961 2.800364 3.198407 1.802776 0.000000 4.390517 2.561897 2.108290 1.100135 3.437031 2.548489 1.799934 1.799167 0.000000 2.804071 4.475912 2.142585 3.252083 1.105731 2.839381 3.276392 3.751935 4.093571 0.000000 2.792958 4.469384 2.142207 3.256935 1.105628 2.832781 3.740154 3.295112 4.103898 1.795549 0.000000 4.002976 4.864508 2.109974 2.509468 1.100449 3.382145 2.516027 2.535257 3.586647 1.792169 1.791521 0.000000 1.379449 2.815919 3.607047 4.855850 4.166242 2.372815 5.516647 5.506006 4.819087 4.097645 4.086109 5.243616 0.000000 C3H7NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13SS1NCCC3HHHHHHH/rB:;;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 2.3750260 2.2662986 1.1773226 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= 1711 NPrTT= 7895 LenC2= 1640 LenP2D= 5575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.48D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -968.915312051498 -968.940630842410 -0.025318790912 -968.953906657102 -0.013275814692 -968.961162334606 -0.007255677504 -968.986241499768 -0.025079165162 -968.988339778435 -0.002098278668 -968.988443432822 -0.000103654387 -968.988458419455 -0.000014986633 -968.988461120200 -0.000002700745 -968.988423907216 0.000037212984 -968.988423994357 -0.000000087141 -968.988423933923 0.000000060433 -968.988424002808 -0.000000068885 -968.988424003992 -0.000000001184 -968.988424004083 -0.000000000091 -968.988424004095 -0.000000000012 -968.988424004099 -0.000000000004 -968.988424004 17 9.660135763470e+02 -3.005295347217e+03 7.147987203889e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9342080. IVT= 44284 IEndB= 44284 NGot= 4160749568 MDV= 4152318725 LenX= 4152318725 LenY= 4152310184 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9314294. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.42D-15 2.38D-09 XBig12= 2.09D+02 8.25D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.42D-15 2.38D-09 XBig12= 6.23D+01 1.96D+00. 39 vectors produced by pass 2 Test12= 4.42D-15 2.38D-09 XBig12= 5.48D-01 1.11D-01. 39 vectors produced by pass 3 Test12= 4.42D-15 2.38D-09 XBig12= 4.60D-04 3.30D-03. 23 vectors produced by pass 4 Test12= 4.42D-15 2.38D-09 XBig12= 5.10D-08 3.27D-05. 4 vectors produced by pass 5 Test12= 4.42D-15 2.38D-09 XBig12= 4.89D-12 3.81D-07. 1 vectors produced by pass 6 Test12= 4.42D-15 2.38D-09 XBig12= 4.09D-16 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 184 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.449 -5.316 90.830 0.003 0.062 36.944 168.162 -35.848 203.158 -0.017 0.148 54.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT130.600S 2017-04-14T11:52:10.000+02:00 -88.10294 -88.03641 -14.06451 -10.00335 -9.94930 -9.93818 -7.70547 -7.63844 -5.72864 -5.72318 -5.71497 -5.66230 -5.65423 -5.64961 -0.90146 -0.73709 -0.68871 -0.65200 -0.62335 -0.50808 -0.45747 -0.43866 -0.41685 -0.38234 -0.38048 -0.35698 -0.35404 -0.31644 -0.30810 -0.22838 -0.19297 -0.18101 -0.05603 -0.02530 0.01850 0.05980 0.07705 0.08857 0.12185 0.12801 0.13624 0.15749 0.18187 0.18325 0.20440 0.23090 0.26924 0.28087 0.28587 0.31764 0.35287 0.35510 0.38576 0.42544 0.49789 0.51845 0.55032 0.55271 0.58075 0.61312 0.63261 0.63343 0.70040 0.74174 0.78990 0.84702 0.87351 0.88720 1.00037 1.00942 1.05348 1.07665 1.08233 1.11993 1.21575 1.35750 5.08574 5.10865 5.14160 5.17226 5.19682 5.21382 7.29359 7.42180 22.38340 22.50779 22.54915 31.43992 191.51872 191.66654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S N C C C H H H H H H H 0.006679 0.019833 0.029342 -0.609215 -0.622164 -0.496364 0.236837 0.237637 0.274073 0.262886 0.262958 0.237685 0.159813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S S N C C C 0.166492 0.019833 0.029342 0.139333 0.141364 -0.496364 0.00000 1.40614732e+00 -8.05582746e-01 4.02037095e-04 8.94493484e+01 -5.31581033e+00 9.08303112e+01 2.54468445e-03 6.20730982e-02 3.69437941e+01 -16.2307 -15.5452 -6.1016 -0.0030 -0.0029 -0.0013 55.1100 80.1152 116.5635 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 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 54.7335 80.0678 116.5448 243.8570 251.0468 298.8083 310.4651 386.6198 413.1105 536.0203 537.7204 804.1981 879.4903 969.5311 1050.9674 1083.6559 1135.2122 1144.5995 1246.5483 1385.8503 1423.2675 1453.8022 1468.3793 1476.7527 1484.5875 1506.1613 2471.7766 2975.6779 2982.2356 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