Gaussian 09 GINC-KIMIK2035 CBGUSER 000022063 EM64L-G09RevD.01 25-Apr-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 122.1246 0 1 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13SO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15742.inp" -scrdir="/scratch/" chk=000022063.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 000022063 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 R13 1 1 2 3 3 3 4 4 5 5 6 6 7 4 7 8 8 12 13 5 8 6 9 7 10 11 1.7124 1.7124 1.2579 1.4047 1.0142 1.0147 1.3777 1.427 1.4247 1.0823 1.3776 1.0822 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 12 1 1 5 4 4 6 5 5 7 1 1 6 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 12 13 13 5 8 8 6 9 9 7 10 10 6 11 11 3 4 4 91.8063 123.1401 120.4022 116.4577 112.0365 119.1398 128.8237 112.0598 124.6163 123.3239 112.0587 124.5898 123.3515 112.0387 120.3423 127.619 118.8014 122.4777 118.715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 12 12 13 13 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 7 7 8 8 8 8 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 5 8 6 11 2 4 2 4 6 9 6 9 2 3 2 3 7 10 7 10 1 11 1 11 -0.0052 179.9624 0.0028 179.9977 179.5573 0.4224 -0.458 -179.5928 0.0062 -179.9985 -179.9575 0.0378 0.9403 -179.9584 -179.0983 0.0031 -0.0041 179.9984 -179.9995 0.003 0.0002 -179.9942 179.9977 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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= 1953 NPrTT= 9773 LenC2= 1882 LenP2D= 6819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.52D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01630 0.01630 0.01731 0.01819 0.01902 0.02023 0.02089 0.02157 0.02212 0.04868 0.11915 0.15571 0.16000 0.16003 0.16061 0.17923 0.22396 0.23756 0.24770 0.25406 0.27408 0.33384 0.35628 0.35742 0.35894 0.39921 0.40901 0.44578 0.45177 0.45321 0.46400 0.50752 0.79318 RFO step: Lambda=-9.57887624D-06. 1 2 3 0.00258750 0.00001114 0.00000000 0.00000972 0.00000773 0.00000773 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 D19 D20 D21 D22 D23 D24 3.41607 3.38031 2.40212 2.62315 1.92180 1.92582 2.63305 2.80903 2.71762 2.06803 2.62418 2.06469 2.05747 1.56856 2.15141 2.04769 2.08409 1.93862 2.04327 2.30130 1.98586 2.16080 2.13652 1.97045 2.16015 2.15259 1.96129 2.07767 2.24423 2.12280 2.12816 2.03217 -0.00139 3.14118 0.00115 -3.14077 3.13877 0.00800 -0.00439 -3.13515 0.00132 -3.13997 -3.14144 0.00046 0.01080 3.14153 -3.12957 0.00116 -0.00046 3.14104 3.14084 -0.00086 -0.00064 3.14132 3.14105 -0.00017 -0.00091 -0.00088 -0.00009 0.00029 0.00019 -0.00012 0.00023 -0.00086 0.00017 -0.00003 0.00029 -0.00008 0.00006 0.00034 0.00004 0.00018 -0.00022 0.00003 0.00022 -0.00026 -0.00020 0.00015 0.00005 -0.00013 0.00001 0.00012 -0.00004 0.00008 -0.00004 -0.00001 0.00024 -0.00023 0.00006 0.00004 -0.00005 -0.00003 0.00031 -0.00021 0.00025 -0.00028 -0.00006 -0.00003 -0.00004 -0.00001 -0.00026 0.00026 -0.00029 0.00024 0.00003 0.00003 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00395 -0.00301 0.00081 -0.00029 0.00005 0.00013 0.00204 -0.00057 -0.00046 0.00006 0.00147 0.00000 0.00022 0.00128 0.00170 -0.00180 0.00009 0.00007 0.00325 -0.00332 -0.00076 0.00003 0.00073 -0.00039 0.00078 -0.00039 -0.00019 0.00206 -0.00187 -0.00049 0.00026 0.00018 0.00102 0.00079 -0.00075 -0.00055 0.00599 -0.00386 0.00485 -0.00500 -0.00106 -0.00036 -0.00078 -0.00008 -0.00486 0.00503 -0.00515 0.00474 0.00051 0.00062 -0.00018 -0.00007 0.00030 0.00008 0.00019 -0.00003 -0.00159 -0.00161 -0.00073 0.00112 0.00027 -0.00038 -0.00096 -0.00224 0.00047 -0.00035 -0.00050 -0.00033 -0.00019 0.00031 -0.00084 0.00254 -0.00170 0.00023 -0.00082 0.00059 -0.00032 0.00061 -0.00029 -0.00026 -0.00038 0.00064 0.00004 -0.00067 0.00063 -0.00036 0.00070 -0.00034 0.00006 -0.00004 -0.00025 -0.00013 0.00016 -0.00056 0.00015 -0.00057 0.00013 -0.00015 0.00025 -0.00003 -0.00047 0.00024 -0.00059 0.00012 -0.00033 -0.00006 -0.00005 0.00022 0.00037 0.00023 0.00010 -0.00003 -0.00553 -0.00462 0.00007 0.00083 0.00032 -0.00025 0.00108 -0.00281 0.00000 -0.00029 0.00097 -0.00033 0.00004 0.00158 0.00086 0.00074 -0.00161 0.00030 0.00242 -0.00273 -0.00108 0.00064 0.00044 -0.00065 0.00040 0.00025 -0.00016 0.00139 -0.00124 -0.00082 0.00099 -0.00012 0.00108 0.00076 -0.00100 -0.00068 0.00615 -0.00442 0.00500 -0.00557 -0.00093 -0.00051 -0.00054 -0.00012 -0.00533 0.00527 -0.00574 0.00486 0.00018 0.00057 -0.00023 0.00015 0.00067 0.00031 0.00029 -0.00007 3.41054 3.37569 2.40219 2.62398 1.92212 1.92557 2.63413 2.80622 2.71762 2.06774 2.62515 2.06436 2.05751 1.57015 2.15227 2.04843 2.08248 1.93892 2.04569 2.29857 1.98478 2.16144 2.13696 1.96979 2.16055 2.15285 1.96113 2.07906 2.24299 2.12198 2.12916 2.03204 -0.00031 -3.14125 0.00016 -3.14145 -3.13827 0.00358 0.00061 -3.14072 0.00039 -3.14048 3.14121 0.00034 0.00547 -3.13638 -3.13531 0.00602 -0.00027 -3.14158 3.14060 -0.00070 0.00003 -3.14155 3.14134 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000911 0.000259 0.008639 0.002593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.378082e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 4 4 5 5 6 6 7 4 7 8 8 12 13 5 8 6 9 7 10 11 1.8077 1.7888 1.2711 1.3881 1.017 1.0191 1.3934 1.4865 1.4381 1.0944 1.3887 1.0926 1.0888 -DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 8 8 12 1 1 5 4 4 6 5 5 7 1 1 6 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 12 13 13 5 8 8 6 9 9 7 10 10 6 11 11 3 4 4 89.872 123.2665 117.324 119.4094 111.0748 117.0707 131.8545 113.7814 123.805 122.4136 112.8983 123.7672 123.3346 112.3735 119.0417 128.5848 121.6277 121.9347 116.4345 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 4 4 12 12 13 13 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 4 4 7 7 8 8 8 8 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 5 8 6 11 2 4 2 4 6 9 6 9 2 3 2 3 7 10 7 10 1 11 1 -0.0797 -180.0236 0.0661 -179.9529 -180.1619 0.4586 -0.2516 -179.6311 0.0756 -179.907 180.0086 0.0261 0.619 -180.0036 -179.3109 0.0666 -0.0261 -180.0319 179.9568 -0.049 -0.0369 -180.0156 179.9689 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-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 0 122.1246 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13SO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 2.968372 0.000000 4.007286 2.293075 0.000000 1.712355 2.355147 2.436357 0.000000 2.569160 3.654404 2.969905 1.377726 0.000000 2.569182 4.660831 4.367142 2.324305 1.424728 0.000000 1.712416 4.471451 4.861404 2.459549 2.324222 1.377644 0.000000 2.710794 1.257934 1.404700 1.427044 2.529773 3.714499 3.848029 0.000000 3.617110 4.138162 2.798744 2.182553 1.082273 2.212547 3.345452 2.895644 0.000000 3.611900 5.704816 5.176190 3.351921 2.225259 1.082246 2.169915 4.694987 2.633720 0.000000 2.443521 5.375757 5.931916 3.512816 3.369773 2.210015 1.080902 4.868753 4.348341 2.632860 0.000000 4.376822 3.223172 1.014224 2.675224 2.700951 4.120251 4.885657 2.135308 2.178871 4.762342 5.965218 0.000000 4.817277 2.534460 1.014703 3.361971 3.984376 5.377605 5.815483 2.108424 3.768308 6.189817 6.874707 1.724908 0.000000 3.6799476 1.4373680 1.0336457 -9.93623 -9.92672 -9.92152 -7.73532 -5.75672 -5.75111 -5.74733 -0.95421 -0.84749 -0.82286 -0.69832 -0.69750 -0.59058 -0.53101 -0.51300 -0.49616 -0.46728 -0.40947 -0.39010 -0.37589 -0.37267 -0.34544 -0.33990 -0.31906 -0.24540 -0.22848 -0.22546 -0.20670 -0.08418 -0.00883 0.02049 0.04808 0.05590 0.06609 0.11220 0.11733 0.13618 0.14618 0.21083 0.21828 0.22947 0.24718 0.26164 0.28432 0.29266 0.30500 0.34398 0.34450 0.35419 0.38514 0.38823 0.39646 0.40860 0.42742 0.44395 0.45337 0.48650 0.50203 0.51398 0.54280 0.57368 0.59537 0.62592 0.62823 0.70224 0.73630 0.77810 0.81152 0.85591 0.86887 0.89319 0.90400 0.94866 0.97611 1.04642 1.07457 1.13474 1.22561 1.30106 1.35870 1.68968 5.07428 5.11946 5.23827 7.44222 22.28698 22.44425 22.55012 22.63869 22.72686 31.44684 41.56194 191.71410 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 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 -88.13043 -18.73095 -14.01890 -10.01089 -9.93953 -9.93623 -9.92672 -9.92152 -7.73532 -5.75672 -5.75111 -5.74733 -0.95421 -0.84749 -0.82286 -0.69832 -0.69750 -0.59058 -0.53101 -0.51300 -0.49616 -0.46728 -0.40947 -0.39010 -0.37589 -0.37267 -0.34544 -0.33990 -0.31906 -0.24540 -0.22848 -0.22546 -0.20670 -0.08418 -0.00883 0.02049 0.04808 0.05590 0.06609 0.11220 0.11733 0.13618 0.14618 0.21083 0.21828 0.22947 0.24718 0.26164 0.28432 0.29266 0.30500 0.34398 0.34450 0.35419 0.38514 0.38823 0.39646 0.40860 0.42742 0.44395 0.45337 0.48650 0.50203 0.51398 0.54280 0.57368 0.59537 0.62592 0.62823 0.70224 0.73630 0.77810 0.81152 0.85591 0.86887 0.89319 0.90400 0.94866 0.97611 1.04642 1.07457 1.13474 1.22561 1.30106 1.35870 1.68968 5.07428 5.11946 5.23827 7.44222 22.28698 22.44425 22.55012 22.63869 22.72686 31.44684 41.56194 191.71410 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11459 -0.00004 0.00203 0.00000 0.00206 0.01822 -0.00445 -0.01397 -0.01550 0.00769 -0.00085 -0.00631 0.01278 0.00002 0.00355 0.00006 0.00323 0.00285 -0.00118 -0.00001 -0.01146 0.00001 0.00002 0.00001 -0.00144 -0.00001 0.00003 0.00225 0.00160 -0.00018 0.01498 -0.00345 0.00463 0.00600 -0.00047 -0.00280 -0.00474 0.00132 0.00057 -0.00002 -0.00606 0.00021 -0.00566 0.00004 -0.00039 -0.00334 0.00003 -0.00511 0.00021 0.00004 0.00950 -0.00635 0.00465 0.00309 0.00005 0.00075 0.00604 0.00003 -0.00363 -0.00381 0.00351 -0.00537 0.00827 0.00041 0.00000 0.00540 0.00707 0.00928 -0.00927 0.00825 -0.00101 0.01167 -0.01070 0.00167 -0.00376 0.00120 0.00488 0.00062 -0.00001 -0.00263 0.00008 0.10867 -0.00159 -0.00023 0.00030 -0.00038 -0.00035 -0.00010 -0.00006 -1.52092 0.67074 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 -0.32337 -0.00011 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-0.00028 0.00000 0.01359 -0.00692 0.00687 -0.00582 0.00619 0.03993 -0.01370 0.01842 -0.03947 -0.12167 -0.03731 0.00017 0.03095 0.07281 -0.05173 -0.00120 0.00183 -0.00005 0.00038 -0.00060 -0.00603 -0.00019 0.00107 0.17749 -0.61903 -0.04196 0.64742 0.80715 -1.51245 -0.37835 -0.50200 -0.55863 0.43128 0.14508 0.45665 0.01436 0.67441 -0.01063 -0.52282 -0.01642 -0.17388 0.42943 0.00234 0.16797 -0.07726 0.00363 0.17602 -0.26934 -0.09662 -0.18791 -0.01879 -0.33122 0.19403 0.00134 0.02513 0.16181 -0.14534 -0.23638 -0.91511 -0.08206 1.99964 0.14827 0.20613 0.99563 -0.73891 -1.05322 0.98607 0.61602 -0.32523 -0.28509 -0.25351 0.46535 -0.09533 -0.26380 0.00002 0.02881 0.01805 -0.14437 -0.03041 -0.03588 -0.03112 -0.03614 0.03103 -0.03494 -0.01895 -0.02971 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 91 92 93 94 95 96 97 98 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74104 1.22734 0.97770 1.00679 1.10415 0.82166 1.79205 1.80045 1.80509 0.21081 0.20924 0.20922 0.63130 0.74367 0.79288 0.25426 0.46725 0.77990 1.13250 0.85922 0.97162 0.85580 1.25357 1.10077 1.03106 0.40149 0.27917 0.38309 1.15913 0.83132 0.82446 0.72563 0.98059 0.96267 1.19616 0.22740 0.17515 0.55745 1.17422 0.81401 0.75401 0.56758 0.92982 0.88169 0.87097 -0.00269 -0.04616 0.31042 1.17435 0.81413 0.75345 0.49192 0.91184 0.93481 0.78629 0.04905 0.09563 0.22951 1.17438 0.81421 0.75840 0.45128 0.92420 0.91305 0.79188 0.07191 0.02150 0.23655 1.17434 0.81418 0.76285 0.61220 0.91168 0.92016 0.81808 0.14375 0.08249 0.30171 1.17450 0.81406 0.79529 0.16621 0.91322 0.84429 0.75182 0.08229 0.05161 0.14785 0.51830 0.24318 0.51544 0.22940 0.50997 0.21209 0.49882 0.19327 0.48930 0.17238 2.0490 4.1669 -0.0167 4.6435 -47.2363 -49.7576 -56.9853 -9.9555 0.0398 0.0338 4.0901 1.5688 -5.6589 -9.9555 0.0398 0.0338 -9.5284 41.0843 0.0962 -1.5096 28.0136 0.0187 -9.0002 4.5653 0.0094 -0.0284 -792.7631 -383.5217 -62.6770 -43.2886 0.1146 8.8848 -0.1188 -0.0094 -0.1623 -201.5000 -183.8181 -84.9488 0.1940 0.1183 14.1798 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13SO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 3.028450 0.000000 4.087228 2.322338 0.000000 1.807706 2.413370 2.444094 0.000000 2.649653 3.744185 3.041056 1.393352 0.000000 2.649367 4.758525 4.449204 2.371837 1.438102 0.000000 1.788781 4.581500 4.955242 2.540294 2.355967 1.388657 0.000000 2.814809 1.271146 1.388112 1.486473 2.629636 3.829312 3.979745 0.000000 3.711370 4.246206 2.892367 2.199036 1.094353 2.225520 3.381261 3.000581 0.000000 3.703765 5.809320 5.260421 3.400676 2.237977 1.092585 2.188520 4.812135 2.632032 0.000000 2.505201 5.486945 6.031724 3.600905 3.411272 2.235996 1.088768 5.004282 4.392359 2.668811 0.000000 4.443609 3.249700 1.016970 2.651651 2.743941 4.178186 4.952406 2.123624 2.250163 4.823574 6.040471 0.000000 4.878473 2.528690 1.019102 3.367518 4.059112 5.461142 5.904653 2.064973 3.874040 6.279336 6.968217 1.758020 0.000000 3.4945050 1.3743275 0.9864004 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= 97 97 97 97 97 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 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= 1953 NPrTT= 9773 LenC2= 1877 LenP2D= 6760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.91D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -720.805880870003 -720.729596797303 0.076284072700 -720.949935343883 -0.220338546581 -720.937471926638 0.012463417245 -721.037399329152 -0.099927402514 -721.066438024100 -0.029038694949 -721.066968579787 -0.000530555687 -721.067239674407 -0.000271094620 -721.067267213177 -0.000027538770 -721.067269250852 -0.000002037674 -721.067273321405 -0.000004070554 -721.067273356609 -0.000000035203 -721.067273247381 0.000000109227 -721.067273398169 -0.000000150787 -721.067273400909 -0.000000002740 -721.067273401077 -0.000000000169 -721.067273401097 -0.000000000020 -721.067273401102 -0.000000000005 -721.067273401 18 7.190707026699e+02 -2.532624814103e+03 6.762995247878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.06120614e-01 1.63940378e+00 -6.57399301e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 7 6 6 6 6 6 1 1 1 1 1 -0.007195097 -0.057237293 -0.000135664 -0.008558228 -0.022599179 -0.000649207 0.012618744 0.002954217 -0.000521175 -0.002346988 0.028332933 -0.000566479 0.010518481 0.010371835 -0.000066639 0.004762300 0.012497509 0.000087903 0.026895359 0.005283037 0.000025057 -0.043992667 0.016465171 0.001871500 -0.002085214 0.006555856 0.000026241 0.004485940 0.004796636 0.000039081 0.004070623 -0.002687829 0.000004065 0.003393544 0.002655330 -0.000150878 -0.002566795 -0.007388224 0.000036195 0.057237293 0.014712147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -721.077289770608 -721.077493905363 -0.000204134755 -721.077484824323 0.000009081040 -721.077496315213 -0.000011490890 -721.077496398110 -0.000000082897 -721.077565903674 -0.000069505564 -721.077565925698 -0.000000022024 -721.077565860583 0.000000065115 -721.077565961971 -0.000000101388 -721.077565967326 -0.000000005356 -721.077565967562 -0.000000000236 -721.077565967584 -0.000000000022 -721.077565967587 -0.000000000003 -721.077565967592 -0.000000000005 -721.077565968 14 7.185006278497e+02 -2.513345592828e+03 6.670564631857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -88.128845 -18.736332 -14.027508 -10.017549 -9.949597 -9.942382 -9.932176 -9.926219 -7.729862 -5.751637 -5.746756 -5.741829 -0.949379 -0.833795 -0.816784 -0.686768 -0.684532 -0.586738 -0.520252 -0.519211 -0.495795 -0.467629 -0.405016 -0.380295 -0.375125 -0.360126 -0.348209 -0.333447 -0.316362 -0.241734 -0.231552 -0.223528 -0.210314 -0.087651 -0.013653 -0.003675 0.040520 0.044629 0.046634 0.106511 0.108343 0.131670 0.137515 0.196709 0.216315 0.217797 0.243105 0.263975 0.277252 0.287371 0.293421 0.343420 0.345957 0.347980 0.380784 0.384080 0.397027 0.407958 0.420915 0.439114 0.445554 0.485830 0.496743 0.498755 0.530945 0.573833 0.590263 0.607943 0.619624 0.704145 0.736886 0.774580 0.804412 0.849993 0.862036 0.891677 0.898744 0.939391 0.973496 1.024089 1.076390 1.126949 1.208758 1.301445 1.347995 1.684013 5.078206 5.110106 5.217855 7.407853 22.280556 22.443859 22.536488 22.611694 22.708664 31.437716 41.554173 191.665360 121.095991 29.117807 22.046168 15.958616 15.954416 15.955606 15.955603 15.956355 18.392766 17.455082 17.461193 17.470439 2.470762 2.119904 1.733031 2.027942 1.702850 1.760504 1.586395 1.465677 1.495389 1.308537 1.617329 1.249313 1.373230 1.693789 2.201789 1.298428 1.990740 1.662865 1.865615 1.420534 2.385647 1.796150 1.679833 2.061382 1.555765 2.037400 1.953583 1.340976 1.186716 1.283189 1.416536 2.160444 1.131169 1.588794 1.038071 1.294100 1.518678 1.758672 1.299747 1.452565 1.436671 1.842131 1.704740 1.547740 1.655257 1.569739 2.346420 2.556967 2.846667 2.866798 2.021179 2.468104 2.572114 2.619653 2.033729 3.011785 2.454290 2.225528 2.466477 2.676489 2.885511 2.812838 2.951417 2.924342 2.918980 3.018754 3.049446 2.989005 2.609938 2.599350 2.659480 3.406937 2.834802 5.130863 13.837183 13.888476 13.872853 29.780594 57.411471 57.404864 57.398368 57.392196 57.387253 80.074398 105.844854 495.256306 7.185006278497D+02 PT228.900S 2017-04-25T21:08:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C H H H H H 0.425208 -0.268285 -0.639956 -0.253870 -0.240976 -0.157367 -0.541445 0.258848 0.238524 0.255157 0.277940 0.307909 0.338313 0.00000 -9.94238 -9.93218 -9.92622 -7.72986 -5.75164 -5.74676 -5.74183 -0.94938 -0.83380 -0.81678 -0.68677 -0.68453 -0.58674 -0.52025 -0.51921 -0.49579 -0.46763 -0.40502 -0.38030 -0.37513 -0.36013 -0.34821 -0.33345 -0.31636 -0.24173 -0.23155 -0.22353 -0.21031 -0.08765 -0.01365 -0.00367 0.04052 0.04463 0.04663 0.10651 0.10834 0.13167 0.13751 0.19671 0.21632 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1.76701 -0.03955 -0.32150 -0.56145 -0.40282 0.36205 -0.21237 0.34300 0.00522 0.76399 -0.30523 0.00155 -0.32939 0.00689 0.52031 -0.10129 -0.00012 -0.05185 0.00666 -0.06792 0.27496 -0.00572 -0.08999 -0.01461 -0.34654 0.20078 0.00073 0.10576 0.03059 -0.23528 -0.54359 -0.79349 -0.05614 2.01445 0.29710 0.51598 -0.91146 -0.31113 -1.18737 0.85196 0.82707 -0.25628 -0.29906 0.16709 0.48331 0.02808 -0.26594 0.00002 0.01888 0.02114 -0.15315 -0.03555 -0.03049 -0.03943 -0.03874 0.03114 -0.03495 -0.02134 -0.03130 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 91 92 93 94 95 96 97 98 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74109 1.22727 0.97866 1.00661 1.10515 0.85322 1.79068 1.79811 1.80567 0.21131 0.21003 0.20958 0.60888 0.70695 0.79313 0.30052 0.50222 0.81862 1.13253 0.85918 0.97428 0.85973 1.25394 1.08255 1.03512 0.40727 0.27698 0.38762 1.15912 0.83132 0.82548 0.72208 0.98458 0.96593 1.19207 0.22567 0.16989 0.54718 1.17441 0.81404 0.74818 0.62512 0.89828 0.84174 0.84663 0.00407 -0.02453 0.30724 1.17439 0.81416 0.75388 0.50172 0.90356 0.92611 0.78344 0.03801 0.07967 0.23860 1.17441 0.81423 0.75906 0.45664 0.91460 0.90738 0.78926 0.06599 0.01127 0.24095 1.17445 0.81419 0.75925 0.63880 0.88563 0.90342 0.80170 0.15092 0.07924 0.30348 1.17455 0.81412 0.79380 0.19899 0.89570 0.84508 0.74448 0.08985 0.04034 0.15517 0.51304 0.25680 0.51070 0.24075 0.50694 0.22478 0.49448 0.18790 0.48687 0.17188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C H H H H H 0.332290 -0.269202 -0.623314 -0.235178 -0.213533 -0.133797 -0.511079 0.247946 0.230165 0.248551 0.268283 0.317620 0.341248 0.00000 7.03787420e-01 1.74980959e+00 -4.34271618e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7888 4.4476 -0.0110 4.7939 -46.5656 -49.6807 -57.5908 -10.0649 0.0288 0.0194 4.7135 1.5983 -6.3118 -10.0649 0.0288 0.0194 -9.0290 43.6593 0.0520 -0.8738 29.7625 0.0246 -9.2904 5.5725 -0.0041 0.0003 -823.6441 -400.5973 -63.9995 -45.9432 -0.0928 9.2483 -0.1319 -0.0965 -0.1479 -211.2757 -191.8370 -88.9382 0.1416 0.0975 14.5230 0 -721.077566 3.449E-9 4.969E-4 3.5043453,1.1883003,-4.6926457,-7.4830428,0.0213796,0.0143936 C01 [X(C5H5N1O1S1)] 0.7037874 1.7498096 -0.0043427 @ 0.000343722 0.001431326 -0.000092836 -0.000054760 0.000127175 -0.000545148 -0.000191404 -0.000167357 -0.000326609 -0.000466864 -0.001261799 -0.000299751 -0.000257287 0.000427135 -0.000091634 0.000297229 0.000226251 0.000011348 -0.000816729 -0.000888763 0.000032432 0.001029628 -0.000325493 0.001382756 0.000058002 -0.000012600 -0.000023485 -0.000091151 -0.000013633 0.000009937 0.000078575 0.000016107 0.000022202 -0.000035127 0.000228677 -0.000060738 0.000106166 0.000212975 -0.000018474 122.1246 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13SO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000022063 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.1246 0 1 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13SO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16094.inp" -scrdir="/scratch/" chk=000022063-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 000022063 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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| 0.001413 0.000501 0.012450 0.003890 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.375207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 406.7109672516 98 224 98 33 33 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 0 122.1246 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13SO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 3.028450 0.000000 4.087228 2.322339 0.000000 1.807707 2.413369 2.444094 0.000000 2.649653 3.744185 3.041056 1.393352 0.000000 2.649366 4.758524 4.449204 2.371837 1.438102 0.000000 1.788780 4.581499 4.955242 2.540293 2.355967 1.388657 0.000000 2.814809 1.271145 1.388113 1.486473 2.629636 3.829311 3.979744 0.000000 3.711370 4.246206 2.892368 2.199036 1.094353 2.225520 3.381261 3.000582 0.000000 3.703764 5.809319 5.260420 3.400676 2.237977 1.092585 2.188520 4.812134 2.632032 0.000000 2.505200 5.486944 6.031725 3.600906 3.411273 2.235996 1.088769 5.004282 4.392359 2.668811 0.000000 4.443609 3.249699 1.016970 2.651650 2.743940 4.178185 4.952406 2.123624 2.250163 4.823574 6.040471 0.000000 4.878473 2.528690 1.019102 3.367517 4.059112 5.461141 5.904653 2.064973 3.874041 6.279336 6.968218 1.758021 0.000000 C5H5NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13SO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; 3.4945056 1.3743277 0.9864006 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= 1953 NPrTT= 9773 LenC2= 1877 LenP2D= 6760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.91D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -720.824536722960 -720.701544771838 0.122991951122 -720.953766049003 -0.252221277166 -720.954548802794 -0.000782753791 -721.048500998510 -0.093952195716 -721.076322847914 -0.027821849404 -721.077203846951 -0.000880999037 -721.077439400969 -0.000235554018 -721.077473922014 -0.000034521045 -721.077477352980 -0.000003430966 -721.077529302405 -0.000051949425 -721.077529230595 0.000000071810 -721.077529296065 -0.000000065470 -721.077529408966 -0.000000112901 -721.077529427166 -0.000000018200 -721.077529428201 -0.000000001035 -721.077529428214 -0.000000000013 -721.077529428221 -0.000000000007 -721.077529428222 -0.000000000001 -721.077529428 19 7.185008084507e+02 -2.513346023282e+03 6.670567181518e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12719420. 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= 4851 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= 5.11D-15 2.38D-09 XBig12= 2.56D+02 1.28D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 7.14D+01 2.11D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 6.36D-01 1.27D-01. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 4.86D-04 3.42D-03. 32 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 8.51D-08 4.26D-05. 5 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 1.32D-11 5.11D-07. 2 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 1.70D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 195 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.836 0.899 88.807 0.007 0.008 30.862 211.336 12.411 221.561 -0.022 -0.066 42.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT215.700S 2017-04-25T21:09:33.000+02:00 -88.12884 -18.73633 -14.02751 -10.01755 -9.94959 -9.94237 -9.93218 -9.92621 -7.72985 -5.75163 -5.74675 -5.74182 -0.94938 -0.83379 -0.81678 -0.68677 -0.68453 -0.58674 -0.52025 -0.51921 -0.49579 -0.46763 -0.40502 -0.38029 -0.37512 -0.36012 -0.34821 -0.33344 -0.31635 -0.24173 -0.23155 -0.22353 -0.21031 -0.08765 -0.01365 -0.00368 0.04052 0.04464 0.04664 0.10651 0.10835 0.13168 0.13752 0.19671 0.21631 0.21780 0.24310 0.26401 0.27728 0.28737 0.29344 0.34343 0.34596 0.34799 0.38083 0.38408 0.39702 0.40800 0.42091 0.43912 0.44556 0.48584 0.49676 0.49875 0.53095 0.57383 0.59022 0.60793 0.61964 0.70410 0.73691 0.77458 0.80442 0.85000 0.86204 0.89166 0.89875 0.93940 0.97349 1.02409 1.07639 1.12696 1.20876 1.30144 1.34800 1.68400 5.07821 5.11013 5.21782 7.40786 22.28056 22.44387 22.53650 22.61170 22.70867 31.43772 41.55418 191.66537 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C H H H H H 0.332282 -0.269190 -0.623351 -0.235108 -0.213654 -0.133825 -0.510990 0.247967 0.230176 0.248553 0.268262 0.317627 0.341250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N C C C C C 0.332282 -0.269190 0.035526 -0.235108 0.016523 0.114729 -0.242728 0.247967 0.00000 4.82095889e-01 1.82337320e+00 -5.40100490e-03 1.06836228e+02 8.98550744e-01 8.88070960e+01 6.89209522e-03 8.49904636e-03 3.08618901e+01 -12.4980 -2.9076 -0.0019 -0.0008 0.0011 11.5630 21.5643 170.0646 179.9247 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 20.6026 170.0646 179.9229 351.4555 412.7208 439.8953 445.4597 533.3690 576.5042 586.9380 646.0831 699.5711 714.4712 719.2781 822.5149 828.1298 909.5890 1011.3712 1059.1436 1074.4952 1107.3928 1226.4878 1333.0935 1359.1543 1461.8432 1531.6228 1577.3991 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