Gaussian 09 GINC-KIMIK2034 CBGUSER 000070777 EM64L-G09RevD.01 9-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 158.1567 0 1 AuxInfo=1/0/N:11,5,6,7,8,10,4,9,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20SO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s5;s6;s3;s7;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27264.inp" -scrdir="/scratch/" chk=000070777.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 000070777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 14 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 11 11 11 9 20 10 4 10 14 5 6 7 12 8 13 9 15 9 16 11 17 18 19 1.7822 1.3412 1.2268 1.3952 1.4014 1.018 1.3948 1.3949 1.395 1.081 1.3949 1.0872 1.3947 1.0874 1.3948 1.0872 1.5082 1.0936 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 10 10 10 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 10 14 14 5 6 6 7 12 12 8 13 13 9 15 15 9 16 16 7 8 8 3 11 11 17 18 19 18 19 19 97.4615 128.1266 115.2445 116.6289 119.9536 120.0434 120.003 119.9932 124.2749 115.7319 119.999 120.7802 119.2207 120.0035 118.766 121.2304 119.998 118.9417 121.0603 119.9818 120.0149 120.0033 127.4385 120.7992 111.762 109.7331 109.823 109.8481 108.9879 109.5362 108.8925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 14 14 4 4 14 14 3 3 6 6 3 3 5 5 4 4 12 12 4 4 13 13 5 5 15 15 6 6 16 16 2 2 2 3 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 8 5 6 5 6 2 11 2 11 7 12 7 12 8 13 8 13 9 15 9 15 9 16 9 16 1 8 1 8 1 7 1 7 17 18 19 17 18 19 -1.3222 178.7621 0.0009 179.9583 -179.9718 -0.0145 0.192 179.9972 -179.8356 -0.0304 179.9621 -0.0089 0.0047 -179.9663 -179.9573 0.0236 0.0 179.9809 -0.0047 -179.9768 179.9687 -0.0033 -0.0047 179.9722 -179.9859 -0.0089 -179.9157 0.0 0.0557 179.9713 179.9204 0.0047 -0.0561 -179.9718 117.9813 -1.8035 -121.5423 -61.8386 178.3766 58.6378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3606 LenP2D= 12504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.91D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00604 0.00657 0.01069 0.01674 0.01714 0.01755 0.01869 0.02034 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.07136 0.07459 0.12544 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16096 0.16357 0.21500 0.22086 0.22992 0.23410 0.24696 0.25045 0.25295 0.26506 0.27127 0.31572 0.34395 0.34413 0.34459 0.35122 0.35133 0.35186 0.35464 0.38618 0.41667 0.42770 0.44647 0.44780 0.46312 0.46481 0.46624 0.48586 0.56323 0.84432 RFO step: Lambda=-1.56378220D-05 EMin= 6.04165372D-03 1 2 3 0.00299481 0.00000519 0.00000000 0.00000304 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 3.47243 2.61770 2.39178 2.69236 2.64463 1.93359 2.68475 2.68583 2.66456 2.06241 2.65881 2.07541 2.67286 2.07281 2.67697 2.07005 2.89246 2.09057 2.07834 2.09040 1.68408 2.24720 2.01160 2.02439 2.15374 2.05115 2.07830 2.08936 2.08272 2.11110 2.10939 2.09683 2.07696 2.11434 2.06819 2.10066 2.09559 2.08528 2.10232 2.15109 2.05270 2.07940 2.15828 2.14378 1.98113 1.94095 1.89258 1.94466 1.89704 1.88905 1.89865 -0.01260 3.13079 0.00110 -3.14022 3.14147 0.00015 -0.00268 3.13653 3.14015 -0.00384 3.14137 0.00026 -0.00050 3.14157 3.14100 0.00016 -0.00033 -3.14116 0.00107 -3.14059 -3.14101 0.00050 0.00062 -3.14019 3.14146 0.00066 -3.14056 -0.00079 0.00111 3.14088 3.13982 -0.00006 -0.00258 3.14073 2.05277 -0.03210 -2.12120 -1.08645 3.11186 1.02276 -0.00022 -0.00075 -0.00014 -0.00006 -0.00100 -0.00022 -0.00062 -0.00003 0.00024 -0.00008 0.00014 -0.00027 -0.00057 -0.00027 -0.00030 -0.00024 -0.00024 -0.00022 -0.00035 -0.00021 0.00047 -0.00036 0.00014 0.00022 -0.00079 0.00072 0.00008 0.00005 0.00015 -0.00020 -0.00008 -0.00006 0.00014 -0.00016 0.00010 0.00005 -0.00017 0.00026 -0.00008 -0.00032 0.00003 0.00029 -0.00044 -0.00023 0.00067 0.00009 0.00018 0.00013 -0.00013 -0.00014 -0.00014 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00030 -0.00009 -0.00029 -0.00014 0.00011 0.00003 -0.00004 0.00000 0.00016 0.00010 0.00019 0.00002 0.00037 0.00001 0.00002 0.00003 0.00052 0.00004 -0.00002 0.00005 0.00002 -0.00067 0.00062 0.00005 -0.00066 0.00067 -0.00001 0.00004 0.00053 -0.00057 0.00001 0.00006 -0.00007 0.00005 -0.00012 0.00008 0.00013 -0.00016 0.00002 -0.00006 0.00028 -0.00022 -0.00046 0.00060 -0.00014 0.00007 0.00003 0.00008 -0.00007 -0.00002 -0.00010 -0.00034 -0.00032 -0.00003 -0.00004 0.00000 -0.00001 0.00008 0.00010 0.00005 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00010 0.00012 0.00018 0.00008 0.00010 0.00016 -0.00020 -0.00251 0.00033 0.00036 -0.00208 -0.00054 -0.00105 -0.00002 0.00029 -0.00047 0.00007 -0.00076 -0.00175 -0.00073 -0.00065 -0.00070 -0.00151 -0.00067 -0.00093 -0.00065 0.00283 0.00040 -0.00080 0.00040 -0.00134 0.00122 0.00012 0.00016 0.00012 -0.00028 -0.00009 -0.00070 0.00079 -0.00071 0.00069 0.00003 -0.00083 0.00159 -0.00075 -0.00103 -0.00032 0.00135 -0.00051 -0.00204 0.00255 0.00036 0.00109 0.00063 -0.00062 -0.00091 -0.00062 0.00135 0.00074 0.00044 0.00024 0.00038 0.00018 0.00059 0.00024 0.00065 0.00030 0.00004 0.00000 0.00025 0.00020 0.00030 -0.00005 0.00011 -0.00024 -0.00048 -0.00034 -0.00044 -0.00029 -0.00023 -0.00050 0.00011 -0.00015 -0.00026 0.00036 -0.00041 0.00021 0.00058 0.00000 0.00085 0.00027 -0.00177 -0.00192 -0.00224 -0.00143 -0.00158 -0.00190 -0.00050 -0.00261 0.00004 0.00021 -0.00198 -0.00051 -0.00109 -0.00002 0.00045 -0.00037 0.00026 -0.00074 -0.00138 -0.00072 -0.00063 -0.00066 -0.00099 -0.00063 -0.00095 -0.00061 0.00285 -0.00027 -0.00018 0.00045 -0.00200 0.00189 0.00011 0.00020 0.00065 -0.00085 -0.00008 -0.00064 0.00072 -0.00067 0.00057 0.00010 -0.00070 0.00143 -0.00073 -0.00109 -0.00004 0.00114 -0.00097 -0.00144 0.00241 0.00044 0.00112 0.00071 -0.00069 -0.00093 -0.00072 0.00101 0.00042 0.00041 0.00020 0.00038 0.00017 0.00067 0.00034 0.00070 0.00037 0.00003 -0.00001 0.00024 0.00020 0.00030 -0.00004 0.00010 -0.00024 -0.00047 -0.00033 -0.00043 -0.00029 -0.00023 -0.00051 0.00011 -0.00017 -0.00025 0.00034 -0.00039 0.00020 0.00057 0.00001 0.00085 0.00029 -0.00167 -0.00180 -0.00206 -0.00135 -0.00147 -0.00174 3.47194 2.61509 2.39182 2.69257 2.64265 1.93308 2.68366 2.68582 2.66501 2.06204 2.65907 2.07467 2.67148 2.07209 2.67634 2.06939 2.89147 2.08994 2.07739 2.08979 1.68693 2.24693 2.01142 2.02484 2.15174 2.05304 2.07841 2.08956 2.08337 2.11025 2.10930 2.09620 2.07768 2.11367 2.06876 2.10076 2.09489 2.08671 2.10159 2.14999 2.05266 2.08054 2.15730 2.14234 1.98354 1.94139 1.89370 1.94537 1.89635 1.88812 1.89793 -0.01159 3.13121 0.00151 -3.14002 -3.14133 0.00033 -0.00200 3.13687 3.14084 -0.00347 3.14140 0.00025 -0.00026 -3.14141 3.14130 0.00012 -0.00023 -3.14140 0.00060 -3.14093 -3.14144 0.00022 0.00039 -3.14069 3.14157 0.00049 -3.14081 -0.00044 0.00072 3.14108 3.14038 -0.00005 -0.00173 3.14102 2.05110 -0.03390 -2.12326 -1.08780 3.11039 1.02102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001002 0.000253 0.008728 0.002995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.442274e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 11 11 11 9 20 10 4 10 14 5 6 7 12 8 13 9 15 9 16 11 17 18 19 1.8375 1.3852 1.2657 1.4247 1.3995 1.0232 1.4207 1.4213 1.41 1.0914 1.407 1.0983 1.4144 1.0969 1.4166 1.0954 1.5306 1.1063 1.0998 1.1062 -DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002 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 9 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 10 10 10 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 10 14 14 5 6 6 7 12 12 8 13 13 9 15 15 9 16 16 7 8 8 3 11 11 17 18 19 18 19 19 96.4905 128.7551 115.2561 115.9888 123.4004 117.522 119.0776 119.7115 119.3313 120.9571 120.859 120.1397 119.0012 121.1426 118.4986 120.3589 120.0684 119.4776 120.454 123.2483 117.6108 119.1408 123.6601 122.8296 113.5101 111.2083 108.4368 111.4207 108.6924 108.2345 108.7848 -DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 20 20 10 10 14 14 4 4 14 14 3 3 6 6 3 3 5 5 4 4 12 12 4 4 13 13 5 5 15 15 6 6 16 16 2 2 2 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 9 9 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 7 8 5 6 5 6 2 11 2 11 7 12 7 12 8 13 8 13 9 15 9 15 9 16 9 16 1 8 1 8 1 7 1 7 17 18 19 17 18 -0.7218 179.381 0.0629 -179.9212 -180.0072 0.0088 -0.1533 179.7097 179.9172 -0.2198 179.9873 0.0151 -0.0289 -180.0011 179.9658 0.0093 -0.019 -179.9754 0.0614 -179.9428 -179.9669 0.0289 0.0353 -179.9194 179.9922 0.0375 -179.9408 -0.0451 0.0635 179.9592 179.8982 -0.0034 -0.1476 179.9508 117.6151 -1.8393 -121.536 -62.2492 178.2965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:11,5,6,7,8,10,4,9,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20SO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s5;s6;s3;s7;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.915374 0.000000 5.967064 2.357721 0.000000 4.571882 3.011032 1.395183 0.000000 4.058329 2.863273 2.415620 1.394786 0.000000 4.058549 4.390132 2.416803 1.394890 2.415967 0.000000 2.757894 4.187879 3.690384 2.415918 1.394972 2.789635 0.000000 2.758376 5.349073 3.691151 2.416012 2.789772 1.394894 2.415849 0.000000 1.782213 5.267287 4.184853 2.789670 2.416012 2.415910 1.394749 1.394786 0.000000 6.919989 1.226751 1.401356 2.514867 2.958701 3.753610 4.353086 4.927939 5.168525 0.000000 8.306667 2.382039 2.409457 3.768829 4.435759 4.792084 5.823181 6.098932 6.532119 1.508158 0.000000 4.860735 2.183687 2.718562 2.193691 1.081015 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74099 1.22744 0.97649 1.00905 1.07094 0.88858 1.79445 1.79251 1.81152 0.21145 0.21106 0.20953 0.65183 0.63852 0.86076 0.45998 0.42167 1.00993 1.13245 0.85924 0.97225 0.84234 1.33344 1.05926 1.01399 0.43361 0.20239 0.37648 1.15911 0.83113 0.82345 0.73644 0.97849 0.98559 1.17249 0.10574 0.16121 0.48832 1.17430 0.81409 0.76738 0.24607 0.83083 0.95953 0.82469 -0.10783 -0.20768 0.19585 1.17430 0.81405 0.75244 0.52920 0.94478 0.93954 0.76790 0.06183 0.12751 0.22977 1.17429 0.81410 0.74768 0.52534 0.92343 0.92765 0.80093 0.11250 0.15866 0.26003 1.17434 0.81403 0.75082 0.51290 0.92377 0.93071 0.78077 -0.06109 0.12553 0.24201 1.17433 0.81411 0.75182 0.50592 0.92879 0.92517 0.78534 0.04682 0.05205 0.22498 1.17434 0.81401 0.74418 0.63515 0.85213 0.94722 0.81808 -0.05177 0.03804 0.25968 1.17450 0.81418 0.79264 0.21835 0.89536 0.86796 0.73968 0.07992 0.05221 0.15710 1.17415 0.81425 0.72724 0.71461 0.89422 0.93704 0.92982 0.17849 0.24814 0.19654 0.50999 0.17682 0.51938 0.25121 0.50026 0.19038 0.51992 0.24985 0.51786 0.23680 0.51017 0.25282 0.50765 0.22415 0.51052 0.25531 0.51428 0.37480 -1.3544 -2.7979 -0.0238 3.1085 -72.5423 -64.4063 -76.2658 13.9895 -0.1177 -0.0642 -1.4708 6.6652 -5.1944 13.9895 -0.1177 -0.0642 -134.5817 -17.6759 -0.0753 -1.6092 -9.1545 -0.4770 -39.5985 -2.8828 -0.0242 -0.4019 -3329.0786 -429.4033 -89.9174 58.1436 -2.3605 -27.9287 -0.1620 0.3469 0.0808 -572.6972 -590.0491 -100.5220 -1.0573 -0.5526 -23.9980 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:11,5,6,7,8,10,4,9,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20SO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s5;s6;s3;s7;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.098308 0.000000 6.103925 2.350319 0.000000 4.682168 2.993425 1.424733 0.000000 4.178095 2.920414 2.505354 1.420711 0.000000 4.115692 4.392403 2.433376 1.421282 2.449721 0.000000 2.868283 4.280006 3.776266 2.447922 1.410022 2.810355 0.000000 2.792146 5.393499 3.735598 2.459892 2.833622 1.406983 2.441043 0.000000 1.837533 5.356749 4.268999 2.845764 2.459997 2.446134 1.414418 1.416590 0.000000 7.116730 1.265676 1.399478 2.546510 3.084333 3.778632 4.489981 4.995121 5.292090 0.000000 8.510040 2.458719 2.451600 3.839852 4.586659 4.843859 5.980561 6.182125 6.673008 1.530624 0.000000 5.050374 2.205032 2.749946 2.174540 1.091381 3.437096 2.182306 3.924981 3.451551 2.793737 4.316636 0.000000 4.955618 4.906871 2.649721 2.189462 3.448901 1.098260 3.908555 2.164284 3.434985 4.046457 4.803820 4.349743 0.000000 6.556433 3.223794 1.023212 2.078657 3.383165 2.540252 4.526576 3.944754 4.764495 2.064088 2.505588 3.753676 2.306995 0.000000 3.034227 4.699906 4.660494 3.433278 2.160376 3.907151 1.096884 3.440504 2.184488 5.159215 6.685630 2.494947 5.005382 5.493468 0.000000 2.905097 6.425778 4.599955 3.446848 3.928987 2.167116 3.439421 1.095424 2.186251 5.928587 7.003529 5.020317 2.478500 4.622480 4.355429 0.000000 8.764582 3.171812 2.770132 4.139794 5.017558 4.976327 6.365873 6.336022 6.942341 2.189019 1.106282 4.859572 4.798341 2.582348 7.127983 7.078547 0.000000 9.264227 2.564928 3.368945 4.671392 5.186441 5.800636 6.596307 7.089879 7.440752 2.148761 1.099812 4.702175 5.851664 3.574599 7.173305 7.967741 1.792573 0.000000 8.751834 3.194646 2.746770 4.122791 5.016878 4.946761 6.363520 6.311367 6.929380 2.191619 1.106190 4.870968 4.756826 2.536602 7.132994 7.048383 1.792585 1.793535 0.000000 1.385228 7.002405 6.467966 5.065519 4.185895 4.868301 2.776394 3.735125 2.422983 7.265453 8.747542 4.820829 5.846165 7.094066 2.414675 4.119705 9.087023 9.370658 9.086367 0.000000 3.4046493 0.3926139 0.3528163 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3587 LenP2D= 12375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -837.389096479454 -837.352766186180 0.036330293274 -837.545667916738 -0.192901730558 -837.559588172776 -0.013920256038 -837.631424893345 -0.071836720570 -837.633551043007 -0.002126149662 -837.633794686155 -0.000243643148 -837.633873118973 -0.000078432818 -837.633875386907 -0.000002267934 -837.633903943831 -0.000028556924 -837.633903906348 0.000000037483 -837.633903987316 -0.000000080968 -837.633904089665 -0.000000102349 -837.633904104848 -0.000000015183 -837.633904105833 -0.000000000985 -837.633904105861 -0.000000000028 -837.633904105847 0.000000000014 -837.633904106 17 8.351420868792e+02 -3.243611304505e+03 9.343563802164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32877317e-01 -1.10076125e+00 -9.36562704e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027495239 -0.020318521 0.000434552 0.013184905 0.052182448 -0.000040694 -0.011802479 -0.002095034 0.000072277 -0.009380265 0.008432928 -0.000026558 0.012256651 0.022602375 -0.000056314 0.003911516 -0.009560201 0.000047633 -0.006271701 0.001287736 0.000044019 0.004019704 -0.011813302 0.000072652 0.003899136 0.007369041 -0.000135687 -0.009887563 -0.046028930 -0.000038588 -0.005444236 -0.003183250 0.000434787 -0.011320617 -0.001143630 -0.000029939 -0.002536689 -0.006301126 -0.000009420 -0.004042063 -0.002738438 0.000056448 0.002119663 0.005354398 0.000023579 0.004545070 -0.003111245 -0.000055469 -0.003610867 -0.006202106 -0.005108824 -0.001860594 0.002691773 -0.000074338 -0.003468363 -0.006612987 0.004764442 -0.001806445 0.019188070 -0.000374558 0.052182448 0.011874624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.644301944825 -837.644721722867 -0.000419778042 -837.644578570964 0.000143151902 -837.644749754770 -0.000171183806 -837.644757975622 -0.000008220852 -837.644809461756 -0.000051486134 -837.644809061469 0.000000400287 -837.644809578986 -0.000000517517 -837.644809629168 -0.000000050182 -837.644809657840 -0.000000028673 -837.644809659984 -0.000000002144 -837.644809660014 -0.000000000030 -837.644809660020 -0.000000000007 -837.644809660014 0.000000000006 -837.644809660 14 8.343863258755e+02 -3.220377139812e+03 9.232044773181e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.095363 -18.743729 -14.049442 -10.014239 -9.960137 -9.945995 -9.920157 -9.918632 -9.916598 -9.910950 -9.907864 -7.697653 -5.721035 -5.715824 -5.706257 -0.956658 -0.869402 -0.788569 -0.725120 -0.687856 -0.685190 -0.643068 -0.579001 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0.92581 0.76259 0.06867 0.12575 0.23308 1.17435 0.81412 0.74801 0.54522 0.91514 0.91738 0.79288 0.11611 0.14890 0.26490 1.17438 0.81408 0.75063 0.52814 0.91046 0.92655 0.77784 -0.07854 0.11891 0.24553 1.17437 0.81413 0.75292 0.51740 0.92118 0.91812 0.77785 0.04033 0.04747 0.23120 1.17443 0.81405 0.74207 0.65428 0.82711 0.93330 0.80755 -0.04699 0.05205 0.26230 1.17458 0.81420 0.79339 0.24706 0.88177 0.85507 0.73071 0.08124 0.04607 0.16480 1.17419 0.81430 0.72476 0.72622 0.88368 0.92985 0.92451 0.17800 0.24095 0.20197 0.50451 0.18485 0.51501 0.26471 0.49802 0.19367 0.51461 0.26029 0.51422 0.24443 0.50485 0.25728 0.50464 0.22608 0.50522 0.25964 0.49387 0.39073 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O N C C C C C C C C H H H H H H H H H -0.010631 -0.259010 -0.440517 0.490524 -0.336300 -0.437009 -0.167988 -0.194961 -0.220159 0.211109 -0.798426 0.310644 0.220272 0.308315 0.225101 0.241351 0.237871 0.269277 0.235139 0.115397 0.00000 -4.79626324e-01 -1.17755984e+00 -8.03530757e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2191 -2.9931 -0.0204 3.2319 -70.9185 -64.7738 -76.9309 15.1384 -0.0468 -0.0671 -0.0441 6.1006 -6.0566 15.1384 -0.0468 -0.0671 -135.6313 -17.8200 0.0452 -3.1134 -9.8610 -0.3386 -41.3426 -3.0128 0.0364 -0.2247 -3431.0057 -431.3973 -91.3916 90.7211 0.2240 -27.6575 -0.1337 2.0546 0.3089 -599.0804 -622.8395 -100.9647 -0.6975 -0.0253 -23.3373 0 -837.6448097 2.402E-9 3.776E-4 -0.0327541,4.5356519,-4.5028978,11.2550057,-0.0348046,-0.0498657 C01 [X(C8H9N1O1S1)] -0.4796263 -1.1775598 -0.0080353 @ -0.000443626 0.000955133 -0.000032930 0.000076039 -0.000147860 -0.000033704 -0.000782414 0.000937496 0.000016863 0.000423273 -0.000089114 -0.000009079 -0.000943022 -0.000732624 0.000014300 0.000014475 -0.000060382 -0.000020341 0.000870716 0.000260665 -0.000019896 0.000408185 -0.000104831 -0.000023009 -0.000582415 -0.000198801 0.000048152 0.000546596 -0.001042023 0.000001053 0.000050798 0.000593862 0.000016570 0.000179106 0.000045257 0.000010446 -0.000004927 0.000288408 0.000003618 0.000086201 0.000204743 -0.000004647 -0.000065616 -0.000258031 -0.000005982 -0.000024157 0.000294474 0.000024515 -0.000068885 0.000083053 0.000217509 0.000155496 -0.000356688 0.000003485 -0.000088173 0.000066362 -0.000221094 0.000192350 -0.000739098 0.000014168 158.1567 AuxInfo=1/0/N:11,5,6,7,8,10,4,9,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20SO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s5;s6;s3;s7;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000070777 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.1567 0 1 AuxInfo=1/0/N:11,5,6,7,8,10,4,9,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20SO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s5;s6;s3;s7;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11388.inp" -scrdir="/scratch/" chk=000070777-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 000070777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 14 12 12 12 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 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 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 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| 0.001024 0.000364 0.104209 0.028416 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.970700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.1415121928 136 312 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:11,5,6,7,8,10,4,9,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20SO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s5;s6;s3;s7;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.098308 0.000000 6.103925 2.350319 0.000000 4.682168 2.993425 1.424732 0.000000 4.178096 2.920413 2.505354 1.420711 0.000000 4.115691 4.392404 2.433376 1.421283 2.449722 0.000000 2.868284 4.280005 3.776266 2.447922 1.410022 2.810355 0.000000 2.792146 5.393498 3.735597 2.459891 2.833622 1.406983 2.441043 0.000000 1.837534 5.356749 4.268998 2.845764 2.459998 2.446134 1.414418 1.416590 0.000000 7.116730 1.265676 1.399478 2.546510 3.084332 3.778632 4.489980 4.995120 5.292089 0.000000 8.510040 2.458720 2.451601 3.839852 4.586659 4.843859 5.980561 6.182125 6.673008 1.530624 0.000000 5.050374 2.205032 2.749946 2.174540 1.091380 3.437096 2.182305 3.924980 3.451550 2.793737 4.316637 0.000000 4.955618 4.906872 2.649721 2.189463 3.448902 1.098260 3.908555 2.164283 3.434985 4.046458 4.803820 4.349743 0.000000 6.556433 3.223794 1.023212 2.078657 3.383165 2.540252 4.526575 3.944753 4.764494 2.064088 2.505588 3.753675 2.306995 0.000000 3.034227 4.699906 4.660494 3.433278 2.160377 3.907151 1.096885 3.440505 2.184488 5.159215 6.685630 2.494947 5.005383 5.493468 0.000000 2.905097 6.425777 4.599954 3.446848 3.928987 2.167116 3.439421 1.095424 2.186250 5.928587 7.003529 5.020316 2.478500 4.622480 4.355429 0.000000 8.764582 3.171812 2.770132 4.139793 5.017557 4.976327 6.365873 6.336022 6.942340 2.189019 1.106282 4.859572 4.798341 2.582348 7.127983 7.078547 0.000000 9.264228 2.564928 3.368946 4.671392 5.186441 5.800636 6.596306 7.089879 7.440752 2.148762 1.099812 4.702175 5.851665 3.574599 7.173306 7.967741 1.792573 0.000000 8.751834 3.194647 2.746770 4.122791 5.016878 4.946761 6.363519 6.311367 6.929380 2.191619 1.106190 4.870969 4.756826 2.536602 7.132994 7.048383 1.792585 1.793535 0.000000 1.385228 7.002405 6.467965 5.065519 4.185895 4.868301 2.776394 3.735126 2.422983 7.265453 8.747543 4.820828 5.846165 7.094066 2.414675 4.119705 9.087022 9.370658 9.086367 0.000000 C8H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:11,5,6,7,8,10,4,9,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20SO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s5;s6;s3;s7;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 3.4046486 0.3926140 0.3528163 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= 3916 NPrTT= 19563 LenC2= 3587 LenP2D= 12375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -837.407398880890 -837.314097177974 0.093301702915 -837.549996164920 -0.235898986946 -837.559006859509 -0.009010694589 -837.639367721364 -0.080360861855 -837.644333437622 -0.004965716258 -837.644632472066 -0.000299034444 -837.644702253796 -0.000069781731 -837.644705799436 -0.000003545639 -837.644800569038 -0.000094769602 -837.644800616196 -0.000000047158 -837.644800677157 -0.000000060961 -837.644800754611 -0.000000077454 -837.644800771071 -0.000000016460 -837.644800771768 -0.000000000697 -837.644800771828 -0.000000000059 -837.644800771849 -0.000000000021 -837.644800771842 0.000000000007 -837.644800772 18 8.343864478579e+02 -3.220377500359e+03 9.232047395367e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 4.33D+02 1.66D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 8.85D+01 2.39D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 6.11D-01 1.59D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 4.14D-04 2.40D-03. 44 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 6.02D-08 3.36D-05. 8 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 5.66D-12 3.14D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.15D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 294 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.533 -2.963 111.885 -0.026 -0.072 48.571 332.667 8.358 250.737 -0.010 -0.187 70.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553.700S Fri Jun 9 02:04:08 2017 -88.09536 -18.74372 -14.04944 -10.01424 -9.96013 -9.94599 -9.92015 -9.91862 -9.91659 -9.91095 -9.90785 -7.69765 -5.72103 -5.71582 -5.70625 -0.95665 -0.86940 -0.78857 -0.72512 -0.68785 -0.68519 -0.64306 -0.57900 -0.56206 -0.52271 -0.49643 -0.44487 -0.43270 -0.41330 -0.41051 -0.39854 -0.38394 -0.36977 -0.36141 -0.35185 -0.35047 -0.32862 -0.31705 -0.30194 -0.28735 -0.23578 -0.23478 -0.20957 -0.18354 -0.05457 -0.04690 -0.01101 -0.00821 0.02336 0.04273 0.08951 0.09650 0.10228 0.12526 0.12897 0.14293 0.16250 0.16582 0.17142 0.17323 0.20383 0.21253 0.24090 0.24529 0.26153 0.26584 0.27302 0.29394 0.29591 0.30175 0.31868 0.32495 0.34260 0.34966 0.36131 0.36670 0.38324 0.38827 0.39744 0.40406 0.41986 0.42358 0.43523 0.43647 0.45755 0.48339 0.49914 0.51094 0.55154 0.56597 0.57740 0.60794 0.61178 0.62560 0.65748 0.67958 0.69235 0.74754 0.76003 0.77002 0.81187 0.82452 0.85569 0.89841 0.91552 0.93125 0.94911 0.96947 0.99015 1.02541 1.04345 1.06343 1.07506 1.13145 1.17802 1.22267 1.26485 1.34276 1.39157 1.45678 1.66280 5.08966 5.13434 5.18058 7.38221 22.27613 22.40394 22.54130 22.56281 22.60357 22.62296 22.68577 22.76721 31.48463 41.53695 191.62670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O N C C C C C C C C H H H H H H H H H -0.010603 -0.259070 -0.440659 0.490734 -0.336404 -0.436993 -0.168004 -0.194939 -0.220223 0.211228 -0.798439 0.310631 0.220267 0.308340 0.225091 0.241340 0.237869 0.269283 0.235140 0.115410 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N C C C C C C C C 0.104806 -0.259070 -0.132319 0.490734 -0.025773 -0.216725 0.057087 0.046401 -0.220223 0.211228 -0.056147 0.00000 -5.34307029e-01 1.15372461e+00 9.40447493e-03 1.94533500e+02 -2.96299513e+00 1.11884781e+02 -2.60518800e-02 -7.21937536e-02 4.85705101e+01 -54.8186 -4.2208 -0.0028 -0.0004 0.0013 5.1145 22.2372 62.7746 71.6959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -53.8928 62.7732 71.6823 123.4046 132.8545 157.5122 246.0555 282.2334 334.9696 355.4113 406.0616 425.0919 507.2874 561.7580 581.9921 629.1036 636.3741 684.4505 711.9115 819.7546 820.6584 838.4757 876.0716 929.7376 939.9146 977.1361 985.0676 997.3974 1030.7465 1085.8490 1125.6458 1193.6288 1218.8241 1262.5616 1302.6399 1358.6037 1375.0363 1407.6972 1447.6827 1468.6869 1481.8522 1500.1923 1586.8062 1614.6241 1631.8876 2440.0823 2983.6224 3069.3967 3109.5018 3126.6836 3131.2894 3149.3226 3193.0443 3520.6383 1.0889 4.8503 4.6226 1.1897 5.6601 3.2360 6.9756 4.8460 4.9091 4.6783 2.9571 5.3597 2.5996 4.7710 3.0582 6.9851 1.1757 6.1426 3.6086 1.4217 4.6456 1.4043 1.1363 5.7450 1.3662 1.3209 1.7412 3.2823 1.6519 2.8417 1.3616 1.1299 3.2019 1.9124 1.3721 4.7465 1.2450 4.0773 1.1364 1.0473 2.1729 2.2185 5.2755 6.2703 5.0501 1.0382 1.0381 1.0985 1.0892 1.0909 1.0980 1.0953 1.0944 1.0764 0.0019 0.0113 0.0140 0.0107 0.0589 0.0473 0.2488 0.2274 0.3245 0.3482 0.2873 0.5706 0.3941 0.8871 0.6103 1.6288 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