Gaussian 09 GINC-KIMIK2123 CBGUSER 000095528 EM64L-G09RevD.01 20-Jun-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:8,5,6,4,7,3,2,1/CRV:5.3,7.1/rA:17SO1NCCCC3CHHHHHHHHH/rB:;;s1;s3;s1s5;s2s3s4;s4;s4;s5;s5;s6;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14733.inp" -scrdir="/scratch/" chk=000095528.chk nprocshared=8 mem=31GB #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 000095528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 4 6 7 5 7 14 7 8 9 6 10 11 12 13 15 16 17 1.8278 1.8263 1.2301 1.4471 1.3826 1.0153 1.5231 1.5248 1.0957 1.5189 1.0948 1.0957 1.0944 1.0955 1.0961 1.0956 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 5 5 7 1 1 1 7 7 8 3 3 3 6 6 10 1 1 1 5 5 12 2 2 3 4 4 4 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 6 7 14 14 7 8 9 8 9 9 6 10 11 10 11 11 5 12 13 12 13 13 3 4 4 15 16 17 16 17 17 100.6272 122.4571 118.887 118.6468 109.9719 108.864 108.9 111.8828 108.7347 108.43 110.9868 107.6508 108.564 110.3275 111.4698 107.7014 113.2962 108.6577 106.9704 110.3011 109.9801 107.417 122.5181 122.9838 114.4496 110.3817 111.4937 111.93 107.3055 107.0326 108.4847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 6 6 6 4 4 4 7 7 7 14 14 14 5 5 14 14 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 8 9 5 12 13 6 10 11 6 10 11 2 4 2 4 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 1 12 13 1 12 13 1 12 13 -46.9556 -169.8598 72.0987 -4.588 -127.5509 116.7686 -55.5816 -176.4127 67.2628 123.2991 2.468 -113.8565 178.633 -3.8313 -0.2503 177.2854 -126.285 56.1922 -5.1747 177.3025 114.5594 -62.9633 -178.4129 -59.246 62.4806 59.8376 179.0045 -59.2688 -60.0752 59.0917 -179.1817 53.0024 175.0531 -66.647 172.2402 -65.7092 52.5908 -68.1475 53.9031 172.2031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2422 LenP2D= 8641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.77D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00454 0.00569 0.01242 0.01395 0.03087 0.03863 0.04181 0.04793 0.05499 0.05592 0.05644 0.05784 0.06457 0.08344 0.09562 0.10327 0.11298 0.12253 0.15485 0.15998 0.16054 0.16192 0.16591 0.17210 0.19372 0.19687 0.22246 0.23486 0.25361 0.28586 0.29593 0.29901 0.34096 0.34116 0.34144 0.34158 0.34183 0.34273 0.34308 0.34747 0.39268 0.45228 0.46755 0.86770 RFO step: Lambda=-3.01573043D-08. 1 2 0.00042348 0.00000019 0.00000020 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.65208 3.59291 2.39334 2.77925 2.62477 1.93213 2.89934 2.89329 2.08989 2.91610 2.08771 2.09381 2.08382 2.08254 2.08542 2.08639 2.08264 1.74304 2.15243 2.09626 2.02919 1.92829 1.88159 1.84540 1.96574 1.90831 1.93065 1.94942 1.89134 1.93217 1.91157 1.90943 1.86797 1.93864 1.87242 1.88013 1.92532 1.92869 1.91731 2.13101 2.15594 1.99612 1.91342 1.93416 1.93224 1.90054 1.87618 1.90612 -0.76361 -2.91842 1.29929 -0.15467 -2.26008 1.95981 -1.01095 -3.11817 1.12148 2.01590 -0.09132 -2.13485 3.06947 -0.08763 0.03855 -3.11855 -2.19025 0.96710 -0.08497 3.07238 2.06891 -1.05692 -3.11123 -1.01287 1.10493 1.04010 3.13847 -1.02692 -1.10130 0.99706 3.11487 0.98910 3.06299 -1.09660 3.08449 -1.12481 0.99879 -1.15633 0.91755 3.04115 -0.00001 0.00001 0.00007 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00021 0.00008 0.00008 0.00009 0.00009 0.00003 0.00011 0.00003 0.00001 0.00013 0.00003 0.00000 0.00005 0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00003 -0.00005 -0.00006 -0.00011 0.00006 0.00000 -0.00003 -0.00002 0.00010 0.00005 -0.00001 -0.00004 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00013 -0.00008 -0.00003 -0.00001 -0.00002 0.00010 -0.00008 -0.00003 0.00001 -0.00009 0.00004 0.00003 0.00003 -0.00004 0.00002 -0.00012 -0.00020 -0.00011 -0.00017 0.00041 0.00035 0.00039 -0.00113 -0.00118 -0.00115 -0.00074 -0.00075 0.00074 0.00073 0.00052 0.00052 0.00050 0.00051 0.00059 0.00060 0.00020 0.00025 0.00024 0.00031 0.00036 0.00035 0.00028 0.00033 0.00032 0.00016 0.00013 0.00004 0.00020 0.00017 0.00007 0.00020 0.00017 0.00008 -0.00023 -0.00006 0.00000 -0.00002 -0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00006 0.00001 0.00012 -0.00016 -0.00002 0.00013 0.00006 0.00003 0.00005 -0.00014 -0.00009 0.00009 0.00001 -0.00001 -0.00009 -0.00008 0.00005 0.00012 0.00006 0.00000 -0.00006 -0.00009 -0.00003 0.00000 0.00004 0.00004 0.00004 -0.00035 -0.00012 -0.00033 0.00034 0.00045 0.00036 0.00013 0.00024 0.00009 -0.00029 -0.00018 -0.00033 -0.00013 -0.00010 0.00027 0.00030 0.00028 0.00024 0.00014 0.00011 0.00018 0.00014 0.00042 0.00040 0.00042 0.00059 0.00057 0.00059 0.00064 0.00061 0.00064 -0.00027 -0.00033 -0.00020 -0.00029 -0.00034 -0.00022 -0.00031 -0.00037 -0.00024 -0.00002 0.00002 0.00007 0.00008 0.00003 0.00002 0.00008 0.00004 0.00002 0.00015 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00003 -0.00004 -0.00011 -0.00017 0.00007 0.00012 -0.00019 -0.00004 0.00023 0.00011 0.00002 0.00001 -0.00011 -0.00011 0.00009 -0.00002 0.00003 0.00004 -0.00017 0.00002 0.00011 0.00004 0.00010 -0.00014 -0.00012 -0.00002 -0.00009 0.00009 0.00007 0.00007 -0.00039 -0.00010 -0.00046 0.00014 0.00034 0.00018 0.00054 0.00060 0.00048 -0.00142 -0.00136 -0.00148 -0.00087 -0.00084 0.00101 0.00104 0.00079 0.00077 0.00064 0.00062 0.00077 0.00075 0.00062 0.00064 0.00066 0.00090 0.00092 0.00094 0.00092 0.00094 0.00096 -0.00011 -0.00019 -0.00016 -0.00009 -0.00018 -0.00014 -0.00012 -0.00020 -0.00017 3.65206 3.59294 2.39341 2.77933 2.62481 1.93215 2.89942 2.89333 2.08991 2.91625 2.08772 2.09378 2.08385 2.08255 2.08541 2.08638 2.08266 1.74299 2.15239 2.09622 2.02908 1.92812 1.88167 1.84552 1.96555 1.90827 1.93088 1.94953 1.89135 1.93218 1.91146 1.90932 1.86806 1.93862 1.87245 1.88017 1.92515 1.92871 1.91741 2.13105 2.15604 1.99598 1.91330 1.93414 1.93215 1.90063 1.87625 1.90619 -0.76400 -2.91852 1.29883 -0.15452 -2.25974 1.95999 -1.01042 -3.11758 1.12196 2.01448 -0.09268 -2.13633 3.06860 -0.08847 0.03956 -3.11751 -2.18945 0.96787 -0.08433 3.07299 2.06969 -1.05618 -3.11061 -1.01223 1.10560 1.04100 3.13939 -1.02598 -1.10038 0.99801 3.11583 0.98900 3.06280 -1.09675 3.08440 -1.12499 0.99865 -1.15645 0.91735 3.04098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.001735 0.000423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.743749e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 4 6 7 5 7 14 7 8 9 6 10 11 12 13 15 16 17 1.9326 1.9013 1.2665 1.4707 1.389 1.0224 1.5343 1.5311 1.1059 1.5431 1.1048 1.108 1.1027 1.102 1.1036 1.1041 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 5 5 7 1 1 1 7 7 8 3 3 3 6 6 10 1 1 1 5 5 12 2 2 3 4 4 4 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 6 7 14 14 7 8 9 8 9 9 6 10 11 10 11 11 5 12 13 12 13 13 3 4 4 15 16 17 16 17 17 99.869 123.325 120.1069 116.264 110.4828 107.8073 105.7339 112.6284 109.338 110.6183 111.6938 108.3655 110.7053 109.5249 109.4021 107.0268 111.0758 107.2818 107.7235 110.3125 110.5059 109.8535 122.098 123.5264 114.3692 109.6308 110.8194 110.7089 108.8932 107.4971 109.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 6 6 6 4 4 4 7 7 7 14 14 14 5 5 14 14 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 3 3 3 10 10 10 11 11 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 7 8 9 5 12 13 6 10 11 6 10 11 2 4 2 4 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 1 12 13 1 12 13 1 12 -43.7518 -167.213 74.444 -8.8617 -129.4932 112.2888 -57.9232 -178.6583 64.2561 115.5027 -5.2324 -122.318 175.8676 -5.0208 2.2085 -178.6799 -125.4919 55.411 -4.8685 176.0343 118.5401 -60.5571 -178.2605 -58.0331 63.3081 59.5934 179.8208 -58.8381 -63.0999 57.1276 178.4687 56.6715 175.4963 -62.8304 176.7281 -64.4471 57.2263 -66.2531 52.5717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.1246 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/CRV:5.3,7.1/rA:17SO1NCCCC3CHHHHHHHHH/rB:;;s1;s3;s1s5;s2s3s4;s4;s4;s5;s5;s6;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 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0.05098 -0.32679 0.28933 -0.01892 0.36436 0.00387 -0.49448 0.51509 -0.73640 -0.54664 0.02105 0.02179 0.06601 0.06280 0.25999 -0.33901 -0.13285 -0.08082 0.10221 0.02535 -1.00193 -0.40792 -1.23461 0.27847 0.11218 -0.21061 0.92750 -1.44820 -1.66947 -0.26720 -0.02531 0.49014 0.08180 0.31082 0.30359 -0.04311 0.03969 -0.08976 -0.02355 -0.04901 -0.02134 -0.07944 0.04999 0.11619 0.00166 0.01837 -0.00536 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 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74103 1.22738 0.97718 1.00884 1.07326 0.84382 1.78964 1.79927 1.80800 0.21216 0.21114 0.20953 0.59041 0.70704 0.82202 0.30514 0.62042 0.78961 1.13245 0.85925 0.97116 0.83984 1.14698 1.21724 1.04037 0.30637 0.36436 0.35534 1.15912 0.83119 0.82492 0.68214 0.96773 0.99748 1.16583 0.07535 0.20273 0.42754 1.17428 0.81404 0.71468 0.73769 0.87637 0.85457 0.91956 0.12107 0.11210 0.23332 1.17426 0.81428 0.73530 0.60020 0.85624 0.87575 0.92964 0.11883 0.09921 0.15669 1.17424 0.81423 0.71947 0.75644 0.87269 0.87626 0.94221 0.17095 0.12907 0.24069 1.17451 0.81414 0.79060 0.17593 0.84656 0.89232 0.76396 0.02659 0.10688 0.14717 1.17420 0.81432 0.72456 0.68944 0.85453 0.92605 0.94607 0.11777 0.19669 0.23679 0.51498 0.19366 0.51758 0.24575 0.51823 0.24886 0.51382 0.21911 0.51352 0.21525 0.49351 0.18092 0.50968 0.24936 0.51238 0.26499 0.50883 0.24284 3.9047 0.3519 -1.8739 4.3454 -52.2932 -58.8638 -55.7728 8.1008 2.3291 -0.0387 3.3500 -3.2205 -0.1295 8.1008 2.3291 -0.0387 5.7272 57.4744 -7.5861 6.5732 4.9066 -4.6312 -3.3871 14.1165 -3.2714 2.3152 -707.3088 -570.8493 -132.3140 16.2145 -0.4651 33.9684 17.8953 -6.6035 15.5151 -214.2797 -141.0569 -124.0216 -2.2922 5.6349 0.8902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/CRV:5.3,7.1/rA:17SO1NCCCC3CHHHHHHHHH/rB:;;s1;s3;s1s5;s2s3s4;s4;s4;s5;s5;s6;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.883319 0.000000 3.166446 2.324385 0.000000 1.932597 2.470723 2.458008 0.000000 2.847150 3.678038 1.470718 2.837371 0.000000 1.901288 4.240653 2.494416 2.934177 1.543134 0.000000 2.857278 1.266502 1.388970 1.534263 2.517302 3.082047 0.000000 2.808713 2.847287 3.799506 1.531063 4.359198 4.288833 2.550633 0.000000 2.473284 3.164869 2.740506 1.105921 2.805156 3.180815 2.168124 2.181681 0.000000 3.828801 4.422566 2.099381 3.925562 1.104766 2.177457 3.397866 5.440195 3.855468 0.000000 3.078950 4.076577 2.131421 2.819819 1.107995 2.178275 2.875708 4.317722 2.357794 1.779052 0.000000 2.465062 5.287325 3.442873 3.719956 2.186011 1.102710 4.084089 5.040707 3.740372 2.548028 2.471916 0.000000 2.470844 4.393441 2.785601 3.583004 2.187961 1.102031 3.425651 4.812767 4.056872 2.503740 3.095408 1.804400 0.000000 4.088123 2.519513 1.022438 3.388068 2.171858 3.233148 2.057051 4.600935 3.701280 2.339089 2.911860 4.162035 3.259994 0.000000 3.808350 2.760714 4.108002 2.167320 4.864668 5.087467 2.794017 1.103558 2.535367 5.900033 4.733022 5.869875 5.631074 4.794220 0.000000 2.960184 3.940862 4.628224 2.182829 4.917014 4.659227 3.508914 1.104070 2.515234 6.021461 4.726211 5.220823 5.284068 5.514121 1.796068 0.000000 3.008891 2.820394 4.083232 2.179938 4.777487 4.523081 2.804096 1.102088 3.099127 5.813501 4.965787 5.364651 4.809121 4.764525 1.778699 1.798441 0.000000 2.1809603 1.7591873 1.0823251 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2419 LenP2D= 8561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.98D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -723.268114999489 -723.187365783297 0.080749216192 -723.391104690851 -0.203738907554 -723.383088309651 0.008016381200 -723.448628897345 -0.065540587694 -723.471210335487 -0.022581438142 -723.471536064261 -0.000325728774 -723.471568591072 -0.000032526811 -723.471569922186 -0.000001331113 -723.471681989926 -0.000112067740 -723.471682096714 -0.000000106789 -723.471682005147 0.000000091567 -723.471682133774 -0.000000128627 -723.471682137861 -0.000000004087 -723.471682137949 -0.000000000088 -723.471682137957 -0.000000000008 -723.471682137955 0.000000000002 -723.471682138 17 7.213913238889e+02 -2.644691503697e+03 7.302840756223e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17081146. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53623789e+00 1.38439013e-01 -7.37264704e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001409823 -0.034749603 0.013529130 -0.038856661 0.027549000 0.018770687 -0.002673199 0.005674633 0.003693857 -0.015231478 0.009674368 -0.009201372 0.001089673 0.003642473 -0.005036081 0.021686040 0.002127144 0.005646889 0.023834806 -0.012736901 -0.015927620 -0.005052416 -0.000725383 0.000383189 0.003076431 0.000003090 -0.007164509 0.006843269 0.000978931 -0.000851234 0.003929151 -0.005816158 -0.008370123 0.003996432 -0.003264975 -0.003936326 0.002001173 0.003596384 0.004359635 -0.003731363 0.004934098 0.003656746 -0.001960086 0.004332694 -0.001985862 0.001891904 -0.006035951 -0.001819819 0.000566148 0.000816156 0.004252811 0.038856661 0.011272874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.480646460154 -723.480664963452 -0.000018503298 -723.480663975850 0.000000987602 -723.480665233352 -0.000001257502 -723.480665250481 -0.000000017129 -723.480665262312 -0.000000011831 -723.480665262382 -0.000000000070 -723.480665262382 0.000000000000 -723.480665262393 -0.000000000011 -723.480665262 9 7.208040539123e+02 -2.624462751887e+03 7.205619878077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17080478. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 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 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 -88.080954 -18.735099 -14.033953 -10.005033 -9.964663 -9.946663 -9.938856 -9.889993 -7.681469 -5.705087 -5.700656 -5.689811 -0.948676 -0.857526 -0.741914 -0.711728 -0.640811 -0.591733 -0.569006 -0.504160 -0.469414 -0.445653 -0.427404 -0.399980 -0.383603 -0.360152 -0.357095 -0.343459 -0.336251 -0.318335 -0.305492 -0.279287 -0.222490 -0.210211 -0.188999 -0.041875 -0.000749 0.012749 0.051525 0.086022 0.102098 0.106279 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -88.08095 -18.73510 -14.03395 -10.00503 -9.96466 -9.94666 -9.93886 -9.88999 -7.68147 -5.70509 -5.70066 -5.68981 -0.94868 -0.85753 -0.74191 -0.71173 -0.64081 -0.59173 -0.56901 -0.50416 -0.46941 -0.44565 -0.42740 -0.39998 -0.38360 -0.36015 -0.35709 -0.34346 -0.33625 -0.31834 -0.30549 -0.27929 -0.22249 -0.21021 -0.18900 -0.04188 -0.00075 0.01275 0.05152 0.08602 0.10210 0.10628 0.11966 0.13473 0.14544 0.16693 0.17315 0.18345 0.18843 0.19491 0.20387 0.21877 0.24945 0.26545 0.27279 0.28460 0.29583 0.30201 0.31086 0.33565 0.35273 0.38316 0.40785 0.41618 0.42922 0.44978 0.49942 0.50771 0.55385 0.59558 0.60050 0.63738 0.66485 0.69120 0.73415 0.77218 0.82086 0.84586 0.86038 0.88786 0.89841 0.92114 1.00038 1.02758 1.05024 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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 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74107 1.22731 0.97813 1.00851 1.07724 0.86518 1.78904 1.79691 1.80832 0.21264 0.21193 0.20986 0.57621 0.67014 0.82083 0.36038 0.61989 0.83738 1.13253 0.85919 0.97406 0.85715 1.13624 1.20112 1.03690 0.32602 0.37377 0.36327 1.15917 0.83118 0.82536 0.69735 0.95797 1.00008 1.15309 0.07722 0.21054 0.42093 1.17441 0.81404 0.71586 0.74401 0.85409 0.83119 0.90287 0.12014 0.10927 0.22517 1.17432 0.81431 0.73371 0.61696 0.84305 0.86929 0.92062 0.12214 0.10471 0.15551 1.17435 0.81424 0.72014 0.76448 0.84770 0.85557 0.93252 0.17957 0.12638 0.23329 1.17458 0.81416 0.79144 0.20311 0.83606 0.87892 0.75613 0.02621 0.10301 0.15353 1.17422 0.81434 0.72424 0.69985 0.85094 0.92128 0.94279 0.11776 0.19485 0.23072 0.51036 0.20607 0.51293 0.25131 0.51235 0.25506 0.50974 0.23116 0.51025 0.22475 0.49015 0.18421 0.50617 0.25549 0.50886 0.27267 0.50635 0.24595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N C C C C C H H H H H H H H H 0.189028 -0.260238 -0.332889 -0.491054 -0.354633 -0.648252 0.262846 -0.670989 0.283575 0.235764 0.232584 0.259102 0.265006 0.325640 0.238341 0.218466 0.247704 0.00000 1.57337847e+00 1.09758567e-01 -7.28169014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9991 0.2790 -1.8508 4.4155 -52.1181 -59.5325 -55.8894 8.3304 2.5213 0.1022 3.7285 -3.6858 -0.0427 8.3304 2.5213 0.1022 7.3350 57.7477 -6.4653 6.5009 4.9588 -4.9634 -2.9501 14.6457 -2.1920 2.8187 -732.5851 -599.7993 -135.3268 20.9783 -1.9053 40.8809 16.5512 -7.3889 14.3375 -225.0224 -146.2033 -129.8545 -3.3594 6.7833 3.5817 0 -723.4806653 2.74E-9 2.413E-5 2.772078,-2.7403016,-0.0317763,6.1934586,1.8745037,0.0760057 C01 [X(C5H9N1O1S1)] 1.5733785 0.1097586 -0.728169 @ -0.000022755 0.000010608 0.000004145 -0.000057161 0.000037515 0.000019934 -0.000016313 0.000001211 -0.000054855 0.000040966 -0.000066793 -0.000014850 -0.000015863 0.000035922 -0.000044950 0.000043085 -0.000014165 0.000039938 0.000035015 -0.000010883 0.000005135 -0.000048008 -0.000013881 0.000014976 0.000009169 0.000013303 -0.000003522 0.000003165 0.000000885 0.000005791 -0.000001433 -0.000015713 0.000007601 0.000002295 0.000009823 -0.000022714 -0.000006590 0.000014608 -0.000003454 -0.000009220 0.000003138 0.000011340 0.000014547 -0.000005149 0.000002188 0.000016100 -0.000005617 0.000017659 0.000013001 0.000005186 0.000015639 122.1246 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/CRV:5.3,7.1/rA:17SO1NCCCC3CHHHHHHHHH/rB:;;s1;s3;s1s5;s2s3s4;s4;s4;s5;s5;s6;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000095528 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.1246 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/CRV:5.3,7.1/rA:17SO1NCCCC3CHHHHHHHHH/rB:;;s1;s3;s1s5;s2s3s4;s4;s4;s5;s5;s6;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19107.inp" -scrdir="/scratch/" chk=000095528-Freq.chk nprocshared=4 mem=3GB #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 000095528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000188 0.000060 0.010023 0.003182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.061550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 459.6160522238 106 240 106 35 35 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/CRV:5.3,7.1/rA:17SO1NCCCC3CHHHHHHHHH/rB:;;s1;s3;s1s5;s2s3s4;s4;s4;s5;s5;s6;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.883320 0.000000 3.166446 2.324385 0.000000 1.932597 2.470723 2.458008 0.000000 2.847150 3.678038 1.470718 2.837371 0.000000 1.901287 4.240654 2.494416 2.934177 1.543135 0.000000 2.857278 1.266503 1.388970 1.534262 2.517301 3.082047 0.000000 2.808713 2.847287 3.799506 1.531063 4.359198 4.288833 2.550633 0.000000 2.473285 3.164870 2.740506 1.105922 2.805156 3.180815 2.168125 2.181681 0.000000 3.828800 4.422566 2.099381 3.925562 1.104766 2.177457 3.397866 5.440194 3.855467 0.000000 3.078950 4.076577 2.131420 2.819819 1.107995 2.178275 2.875708 4.317722 2.357794 1.779052 0.000000 2.465062 5.287326 3.442873 3.719956 2.186011 1.102711 4.084088 5.040707 3.740372 2.548029 2.471915 0.000000 2.470843 4.393441 2.785601 3.583004 2.187961 1.102030 3.425651 4.812767 4.056872 2.503741 3.095409 1.804401 0.000000 4.088123 2.519513 1.022438 3.388068 2.171858 3.233149 2.057051 4.600935 3.701281 2.339090 2.911860 4.162036 3.259995 0.000000 3.808350 2.760714 4.108002 2.167320 4.864668 5.087467 2.794017 1.103557 2.535367 5.900033 4.733022 5.869875 5.631074 4.794220 0.000000 2.960184 3.940862 4.628224 2.182829 4.917013 4.659227 3.508914 1.104070 2.515234 6.021461 4.726210 5.220823 5.284067 5.514121 1.796068 0.000000 3.008892 2.820394 4.083232 2.179938 4.777487 4.523081 2.804096 1.102088 3.099127 5.813501 4.965787 5.364651 4.809121 4.764525 1.778698 1.798441 0.000000 C5H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/CRV:5.3,7.1/rA:17SO1NCCCC3CHHHHHHHHH/rB:;;s1;s3;s1s5;s2s3s4;s4;s4;s5;s5;s6;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 2.1809606 1.7591872 1.0823252 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= 2485 NPrTT= 12129 LenC2= 2419 LenP2D= 8561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.98D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -723.279085828092 -723.109558308620 0.169527519472 -723.385950495294 -0.276392186674 -723.401838396490 -0.015887901196 -723.473666428749 -0.071828032259 -723.479846354260 -0.006179925511 -723.480433785564 -0.000587431304 -723.480473879678 -0.000040094114 -723.480475772549 -0.000001892871 -723.480672545011 -0.000196772462 -723.480672778714 -0.000000233703 -723.480672570150 0.000000208564 -723.480672845099 -0.000000274949 -723.480672851798 -0.000000006698 -723.480672851974 -0.000000000176 -723.480672852013 -0.000000000039 -723.480672852014 -0.000000000001 -723.480672852 17 7.208040510258e+02 -2.624462730755e+03 7.205619546536e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17080442. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17073995. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.60D-15 1.85D-09 XBig12= 1.51D+02 6.54D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.60D-15 1.85D-09 XBig12= 6.90D+01 2.40D+00. 51 vectors produced by pass 2 Test12= 4.60D-15 1.85D-09 XBig12= 1.28D-01 4.19D-02. 51 vectors produced by pass 3 Test12= 4.60D-15 1.85D-09 XBig12= 5.42D-05 9.40D-04. 28 vectors produced by pass 4 Test12= 4.60D-15 1.85D-09 XBig12= 3.27D-09 7.87D-06. 3 vectors produced by pass 5 Test12= 4.60D-15 1.85D-09 XBig12= 4.17D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 235 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.523 -1.165 77.084 -0.210 0.042 55.578 182.173 7.082 131.673 -6.268 0.367 94.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT320.300S 2017-06-20T18:38:21.000+02:00 -88.08096 -18.73510 -14.03395 -10.00504 -9.96466 -9.94667 -9.93885 -9.89000 -7.68147 -5.70509 -5.70066 -5.68981 -0.94868 -0.85753 -0.74191 -0.71173 -0.64081 -0.59174 -0.56900 -0.50416 -0.46941 -0.44565 -0.42740 -0.39998 -0.38360 -0.36015 -0.35710 -0.34346 -0.33625 -0.31834 -0.30549 -0.27929 -0.22249 -0.21021 -0.18900 -0.04188 -0.00075 0.01275 0.05152 0.08602 0.10210 0.10628 0.11965 0.13474 0.14544 0.16693 0.17315 0.18345 0.18844 0.19491 0.20387 0.21879 0.24945 0.26546 0.27280 0.28460 0.29583 0.30200 0.31087 0.33565 0.35273 0.38318 0.40786 0.41619 0.42923 0.44976 0.49942 0.50769 0.55384 0.59557 0.60048 0.63737 0.66485 0.69120 0.73414 0.77217 0.82085 0.84586 0.86039 0.88786 0.89843 0.92115 1.00038 1.02759 1.05025 1.08215 1.10061 1.10667 1.11761 1.14726 1.29396 1.31921 1.44720 1.66622 5.14378 5.15837 5.24807 7.37387 22.39483 22.49082 22.56041 22.60025 22.65005 31.46966 41.54924 191.60835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N C C C C C H H H H H H H H H 0.189045 -0.260252 -0.332878 -0.491212 -0.354737 -0.648078 0.262908 -0.670921 0.283612 0.235766 0.232610 0.259079 0.264963 0.325617 0.238328 0.218454 0.247696 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 0.189045 -0.260252 -0.007262 -0.207601 0.113639 -0.124035 0.262908 0.033557 0.00000 -1.54884320e+00 2.38224426e-01 7.49650380e-01 9.85234919e+01 -1.16461454e+00 7.70843166e+01 -2.10407140e-01 4.17797428e-02 5.55780842e+01 -15.7267 0.0016 0.0021 0.0033 8.4792 17.7791 80.7102 107.4396 185.9870 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 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 80.6656 107.3894 185.9811 251.7251 265.6132 317.1216 345.4884 424.1352 462.4609 548.9150 600.0508 600.5487 624.7344 727.5199 775.7095 886.8340 933.6926 992.7303 1011.6910 1065.2815 1081.0448 1116.6192 1172.8736 1184.5937 1217.0271 1261.5450 1300.9609 1338.0681 1372.9946 1395.1363 1401.7865 1449.1086 1461.3783 1467.3525 1479.1328 1630.8318 2985.2640 3002.0684 3014.5117 3027.9389 3058.9612 3098.9568 3104.6729 3113.2771 3545.1392 4.0942 4.2110 1.0352 3.4280 3.1543 2.4693 5.1935 4.5542 3.3951 2.8541 1.5624 3.0500 4.7616 4.2143 3.4684 1.8068 2.1286 1.4318 1.6471 1.7062 1.8956 2.7133 1.3320 1.2413 1.5908 1.5812 1.2345 1.5059 1.6022 1.2667 1.6623 1.1130 1.0423 1.0509 1.0926 6.2972 1.0647 1.0361 1.0839 1.0581 1.0974 1.1002 1.1092 1.1001 1.0774 0.0157 0.0286 0.0211 0.1280 0.1311 0.1463 0.3652 0.4827 0.4278 0.5067 0.3315 0.6481 1.0950 1.3142 1.2296 0.8372 1.0933 0.8314 0.9932 1.1408 1.3052 1.9933 1.0796 1.0262 1.3883 1.4826 1.2310 1.5886 1.7795 1.4526 1.9245 1.3770 1.3115 1.3332 1.4085 9.8677 5.5906 5.5016 5.8031 5.7158 6.0503 6.2254 6.2992 6.2822 7.9781 4.5652 0.3333 0.0374 1.2222 6.4706 0.3439 6.6759 3.3837 14.6172 17.0551 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