Gaussian 09 GINC-KIMIK2067 CBGUSER 000269775 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 146.14600000000002 0 1 AuxInfo=1/0/N:7,8,4,9,10,6,5,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,9.1/rA:19SO1NCC3CC3C3C3C3HHHHHHHHH/rB:;s2;;s4;s1s4;s5;s5;s3s7;s3s8;s4;s4;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24311.inp" -scrdir="/scratch/" chk=000269775.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000269775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 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 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 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 (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 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 6 19 3 9 10 5 6 11 12 7 8 13 14 9 15 10 16 17 18 1.8191 1.3488 1.2447 1.3912 1.3908 1.5033 1.5244 1.113 1.1106 1.4029 1.4024 1.1054 1.1098 1.3911 1.0925 1.3915 1.092 1.0947 1.0946 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 6 2 2 9 5 5 5 6 6 11 4 4 7 1 1 1 4 4 13 5 5 9 5 5 10 3 3 7 3 3 8 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 9 10 10 6 11 12 11 12 12 7 8 8 4 13 14 13 14 14 9 15 15 10 16 16 7 17 17 8 18 18 99.6844 120.6227 120.6203 118.757 110.5642 110.1814 110.1683 110.3466 110.762 104.6733 120.87 121.0122 118.1162 110.3303 110.7774 106.4116 111.6832 111.2251 106.2181 120.6958 120.4134 118.8909 120.6957 120.4773 118.8269 120.8667 116.7838 122.3495 120.8685 116.7887 122.3428 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 D41 D42 19 19 19 2 2 10 10 2 2 9 9 6 6 11 11 12 12 5 5 5 11 11 11 12 12 12 4 4 8 8 4 4 7 7 5 5 15 15 5 5 16 16 1 1 1 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 7 7 7 7 8 8 8 8 6 6 6 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 13 14 7 17 7 17 8 18 8 18 7 8 7 8 7 8 1 13 14 1 13 14 1 13 14 9 15 9 15 10 16 10 16 3 17 3 17 3 18 3 18 69.7238 -54.4707 -169.5049 179.9928 0.0349 -0.0073 -179.9652 -179.9965 -0.0333 0.0036 179.9668 -89.7137 89.8315 32.5318 -147.923 147.525 -32.9299 175.4521 -60.8764 57.6039 53.3035 176.9749 -64.5447 -62.1331 61.5384 -179.9813 179.6916 -0.3334 0.1336 -179.8914 -179.6946 0.3359 -0.1373 179.8933 -0.0631 179.8924 179.9615 -0.083 0.0706 -179.8905 -179.9595 0.0794 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3168 LenP2D= 11114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.70D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00444 0.00722 0.01488 0.01810 0.01891 0.02003 0.02035 0.02088 0.02093 0.02134 0.02139 0.04306 0.04591 0.05323 0.05641 0.09155 0.11569 0.12715 0.13867 0.15976 0.15999 0.16000 0.16003 0.16211 0.18961 0.21967 0.22000 0.22392 0.23313 0.24976 0.25000 0.25392 0.25893 0.30043 0.32258 0.32517 0.32573 0.32997 0.33282 0.34278 0.34497 0.34541 0.34600 0.40589 0.42097 0.44895 0.45666 0.47134 0.49112 0.60690 RFO step: Lambda=-6.76075522D-06. 1 2 3 0.00170574 0.00000389 0.00000000 0.00000365 0.00000181 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D41 D42 3.58387 2.62298 2.51532 2.64039 2.63985 2.86800 2.92886 2.08855 2.09161 2.68504 2.68453 2.08394 2.08407 2.64165 2.07034 2.64213 2.07050 2.06124 2.06124 1.67577 2.10934 2.10943 2.06440 1.94345 1.93286 1.92418 1.89247 1.89968 1.86920 2.12523 2.12980 2.02745 1.97484 1.89723 1.81640 1.94441 1.93652 1.88844 2.12306 2.10355 2.05655 2.12322 2.10415 2.05579 2.11418 1.99059 2.17840 2.11406 1.99060 2.17852 1.13205 -1.03777 -3.04731 3.14112 0.00339 0.00377 -3.13396 -3.14115 -0.00272 -0.00380 3.13463 -1.55304 1.54630 0.55417 -2.62968 2.61970 -0.56414 3.08199 -1.05733 1.04790 0.95124 3.09511 -1.08285 -1.07646 1.06741 -3.11055 3.10339 -0.04610 0.00170 3.13540 -3.10331 0.04669 -0.00174 -3.13492 -0.00282 3.13447 -3.13672 0.00058 0.00288 -3.13519 3.13629 -0.00178 0.00016 -0.00060 0.00074 -0.00066 -0.00065 0.00021 -0.00014 0.00003 0.00000 -0.00027 -0.00024 -0.00012 -0.00002 0.00023 -0.00006 0.00022 -0.00007 -0.00004 -0.00004 0.00027 -0.00020 -0.00020 0.00040 -0.00009 0.00001 0.00000 0.00007 0.00016 -0.00014 -0.00014 -0.00017 0.00031 -0.00030 0.00003 0.00011 0.00014 0.00012 -0.00010 -0.00026 -0.00003 0.00029 -0.00027 -0.00002 0.00029 -0.00009 0.00029 -0.00020 -0.00009 0.00029 -0.00020 0.00000 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00005 0.00007 -0.00013 -0.00010 0.00001 -0.00007 -0.00002 0.00001 -0.00007 -0.00002 0.00005 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00173 -0.00016 0.00220 -0.00086 -0.00087 -0.00029 -0.00017 -0.00011 -0.00012 -0.00015 -0.00015 -0.00021 -0.00012 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00007 -0.00048 -0.00061 -0.00062 0.00122 -0.00079 0.00031 0.00027 -0.00017 -0.00023 0.00064 -0.00005 -0.00011 0.00016 -0.00124 -0.00067 -0.00058 0.00080 0.00032 0.00140 -0.00004 -0.00013 0.00017 -0.00004 -0.00013 0.00017 -0.00065 0.00004 0.00061 -0.00065 0.00004 0.00062 0.00143 0.00178 0.00076 0.00029 0.00015 0.00028 0.00014 -0.00029 -0.00014 -0.00028 -0.00013 -0.00019 -0.00031 -0.00072 -0.00085 0.00044 0.00031 0.00074 -0.00045 0.00206 0.00097 -0.00023 0.00229 0.00042 -0.00078 0.00174 -0.00053 -0.00044 -0.00040 -0.00031 0.00053 0.00045 0.00040 0.00033 0.00007 0.00022 -0.00002 0.00014 -0.00007 -0.00024 0.00000 -0.00017 0.00017 -0.00207 0.00013 -0.00098 -0.00094 0.00092 -0.00022 0.00011 0.00006 -0.00034 -0.00029 -0.00027 -0.00001 0.00052 -0.00016 0.00049 -0.00017 -0.00008 -0.00009 0.00191 -0.00044 -0.00044 0.00088 0.00053 -0.00049 0.00003 0.00044 0.00178 -0.00237 -0.00064 -0.00073 0.00140 -0.00057 -0.00034 0.00103 0.00014 0.00100 -0.00127 -0.00105 -0.00034 0.00139 -0.00107 -0.00030 0.00137 -0.00008 0.00169 -0.00161 -0.00007 0.00168 -0.00161 0.00316 0.00364 0.00473 0.00015 0.00005 0.00010 0.00000 -0.00018 -0.00013 -0.00013 -0.00008 -0.00095 -0.00001 -0.00036 0.00058 -0.00357 -0.00263 -0.00255 -0.00332 -0.00416 -0.00258 -0.00335 -0.00419 -0.00098 -0.00174 -0.00258 0.00134 0.00124 0.00050 0.00040 -0.00138 -0.00121 -0.00053 -0.00037 -0.00030 -0.00018 -0.00020 -0.00007 0.00036 0.00030 0.00020 0.00014 0.00189 -0.00223 0.00232 -0.00185 -0.00181 0.00062 -0.00039 0.00000 -0.00006 -0.00049 -0.00044 -0.00048 -0.00013 0.00051 -0.00017 0.00048 -0.00019 -0.00015 -0.00016 0.00143 -0.00105 -0.00105 0.00210 -0.00026 -0.00018 0.00030 0.00028 0.00156 -0.00172 -0.00069 -0.00084 0.00156 -0.00181 -0.00101 0.00045 0.00093 0.00131 0.00012 -0.00110 -0.00047 0.00157 -0.00111 -0.00044 0.00154 -0.00073 0.00173 -0.00100 -0.00073 0.00172 -0.00099 0.00459 0.00541 0.00549 0.00044 0.00020 0.00038 0.00014 -0.00047 -0.00027 -0.00041 -0.00021 -0.00114 -0.00032 -0.00108 -0.00027 -0.00313 -0.00232 -0.00181 -0.00378 -0.00209 -0.00161 -0.00358 -0.00189 -0.00055 -0.00252 -0.00084 0.00081 0.00081 0.00010 0.00009 -0.00085 -0.00077 -0.00013 -0.00004 -0.00023 0.00005 -0.00021 0.00006 0.00029 0.00006 0.00020 -0.00003 3.58577 2.62075 2.51765 2.63854 2.63804 2.86862 2.92847 2.08855 2.09155 2.68454 2.68409 2.08345 2.08394 2.64216 2.07016 2.64261 2.07032 2.06109 2.06108 1.67721 2.10830 2.10838 2.06650 1.94319 1.93269 1.92448 1.89275 1.90124 1.86748 2.12454 2.12895 2.02900 1.97304 1.89622 1.81685 1.94534 1.93783 1.88856 2.12196 2.10308 2.05812 2.12211 2.10371 2.05733 2.11345 1.99232 2.17740 2.11333 1.99232 2.17753 1.13664 -1.03236 -3.04182 3.14156 0.00359 0.00415 -3.13382 3.14156 -0.00299 -0.00422 3.13441 -1.55418 1.54598 0.55309 -2.62994 2.61657 -0.56646 3.08018 -1.06110 1.04581 0.94963 3.09153 -1.08474 -1.07702 1.06489 -3.11139 3.10420 -0.04529 0.00180 3.13549 -3.10416 0.04593 -0.00186 -3.13496 -0.00305 3.13452 -3.13693 0.00064 0.00318 -3.13513 3.13649 -0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000737 0.000192 0.005606 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.358739e-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 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 6 19 3 9 10 5 6 11 12 7 8 13 14 9 15 10 16 17 18 1.8965 1.388 1.3311 1.3972 1.3969 1.5177 1.5499 1.1052 1.1068 1.4209 1.4206 1.1028 1.1028 1.3979 1.0956 1.3982 1.0957 1.0908 1.0908 -DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 6 2 2 9 5 5 5 6 6 11 4 4 7 1 1 1 4 4 13 5 5 9 5 5 10 3 3 7 3 3 8 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 9 10 10 6 11 12 11 12 12 7 8 8 4 13 14 13 14 14 9 15 15 10 16 16 7 17 17 8 18 18 96.0147 120.8564 120.8616 118.2815 111.3516 110.7449 110.2474 108.4308 108.8439 107.0974 121.7666 122.0283 116.1641 113.1502 108.7035 104.0719 111.4066 110.9542 108.1994 121.6423 120.5245 117.8317 121.6513 120.5589 117.7881 121.1337 114.0526 124.8132 121.1266 114.0533 124.8199 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 19 19 19 2 2 10 10 2 2 9 9 6 6 11 11 12 12 5 5 5 11 11 11 12 12 12 4 4 8 8 4 4 7 7 5 5 15 15 5 5 16 1 1 1 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 7 7 7 7 8 8 8 6 6 6 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 13 14 7 17 7 17 8 18 8 18 7 8 7 8 7 8 1 13 14 1 13 14 1 13 14 9 15 9 15 10 16 10 16 3 17 3 17 3 18 3 64.8614 -59.4599 -174.5979 179.9727 0.1942 0.2161 -179.5624 180.0255 -0.1557 -0.2179 179.6009 -88.9829 88.5964 31.7515 -150.6693 150.0977 -32.3231 176.585 -60.5803 60.0403 54.502 177.3367 -62.0427 -61.6769 61.1578 -178.2216 177.8111 -2.6416 0.0976 179.645 -177.8064 2.6753 -0.0995 -179.6177 -0.1615 179.5921 -179.7206 0.033 0.1653 -179.6332 179.6963 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 0 146.14600000000002 AuxInfo=1/0/N:7,8,4,9,10,6,5,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,9.1/rA:19SO1NCC3CC3C3C3C3HHHHHHHHH/rB:;s2;;s4;s1s4;s5;s5;s3s7;s3s8;s4;s4;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 8.042651 0.000000 6.821877 1.244668 0.000000 2.749527 5.568981 4.324313 0.000000 4.109026 4.065675 2.821007 1.503319 0.000000 1.819137 6.264508 5.060961 1.524382 2.488697 0.000000 4.904679 3.554222 2.419986 2.528277 1.402867 3.328587 0.000000 4.973269 3.554331 2.420057 2.529620 1.402365 3.331109 2.406018 0.000000 6.219792 2.290985 1.391175 3.808195 2.428104 4.545444 1.391114 2.774183 0.000000 6.274083 2.290663 1.390842 3.809358 2.428005 4.547582 2.774118 1.391505 2.394067 0.000000 2.887948 6.045048 4.823821 1.113039 2.157162 2.177722 2.686487 3.387497 4.050973 4.544169 0.000000 2.972403 6.045082 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0.000000 2.414552 6.287331 5.065471 2.200216 2.799822 1.102842 3.198378 3.810443 4.355775 4.820923 2.531535 3.100454 1.786631 0.000000 4.933282 4.512518 3.407774 2.798321 2.190983 3.497112 1.095576 3.420849 2.141136 3.876835 2.559915 3.778492 4.178345 3.099780 0.000000 5.028192 4.512151 3.407396 2.804090 2.191179 3.497576 3.421187 1.095663 3.876727 2.140950 3.787600 2.563861 3.106526 4.166605 4.354759 0.000000 7.176421 2.528738 2.093885 4.774298 3.476000 5.459676 2.210179 3.869779 1.090761 3.350301 4.871047 5.579117 5.758991 5.053553 2.533180 4.963303 0.000000 7.239001 2.528561 2.093640 4.777403 3.476069 5.459528 3.869953 2.210475 3.350364 1.090763 5.586867 4.870835 5.065477 5.742835 4.963432 2.532856 4.183661 0.000000 1.388020 8.511256 7.205268 3.048645 4.445351 2.464751 5.544879 5.036295 6.815502 6.411127 3.368910 2.723235 2.696284 3.365490 5.609948 4.665152 7.727798 7.098403 0.000000 4.1862713 0.4132061 0.3925541 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= 121 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3153 LenP2D= 11026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.79D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -799.295828631299 -799.238641103461 0.057187527838 -799.370732561313 -0.132091457852 -799.254085594937 0.116646966376 -799.487097776554 -0.233012181617 -799.501454784057 -0.014357007503 -799.503774618101 -0.002319834044 -799.503899607669 -0.000124989568 -799.503901198525 -0.000001590855 -799.503820797103 0.000080401421 -799.503820751284 0.000000045819 -799.503820984696 -0.000000233412 -799.503821116528 -0.000000131832 -799.503821120915 -0.000000004387 -799.503821123363 -0.000000002448 -799.503821123424 -0.000000000061 -799.503821123444 -0.000000000019 -799.503821123 17 7.971123567817e+02 -2.999159513100e+03 8.437081816265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.70839393e-01 -4.17144670e-01 -3.76260769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.030242811 0.020814938 0.008788535 0.095207452 0.000761338 0.019179704 -0.067037871 -0.000540604 -0.013407686 0.005850876 0.002124318 -0.013736785 -0.011792573 -0.000748254 -0.007890366 0.013136081 -0.002431624 0.009002166 0.003293059 0.004681760 0.001482454 0.004115398 -0.004374874 0.001652945 -0.007970942 0.012465112 -0.001013748 -0.007856153 -0.012641765 -0.001206050 -0.000859348 -0.001814911 0.005407471 -0.000864885 -0.000270747 0.003785251 0.000060852 0.000143833 -0.001485425 -0.002478940 -0.001988264 -0.003721990 -0.000003058 0.001879199 -0.000559703 -0.000170590 -0.002199478 -0.000620430 0.003324873 -0.005810644 0.000490118 0.003289513 0.005810433 0.000591699 0.000999068 -0.015859766 -0.006738159 0.095207452 0.017375786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -799.517084049038 -799.517216542228 -0.000132493190 -799.517106130697 0.000110411531 -799.517233688964 -0.000127558267 -799.517243160512 -0.000009471549 -799.517202040735 0.000041119778 -799.517200550186 0.000001490549 -799.517202314235 -0.000001764049 -799.517202321025 -0.000000006790 -799.517202372419 -0.000000051393 -799.517202377362 -0.000000004944 -799.517202377545 -0.000000000183 -799.517202377568 -0.000000000023 -799.517202377564 0.000000000004 -799.517202378 14 7.965296506599e+02 -2.977380700192e+03 8.331825685605e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 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 -88.087260 -18.742676 -14.135943 -9.957545 -9.957414 -9.944627 -9.942968 -9.939462 -9.939067 -9.927038 -7.689092 -5.712422 -5.707802 -5.697464 -1.006508 -0.829740 -0.763182 -0.726130 -0.721811 -0.656655 -0.613914 -0.584927 -0.554445 -0.481094 -0.475357 -0.445421 -0.428883 -0.421317 -0.411650 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18.391387 17.451758 17.458859 17.473494 2.331665 1.926307 1.690423 1.681254 1.905989 1.961948 1.573590 1.738997 1.394261 1.356579 1.380750 1.383356 1.130492 1.374513 1.219730 1.860463 1.447038 1.460965 1.458782 1.512099 1.229488 1.379185 1.703497 1.163493 1.842102 2.398293 2.032561 2.005718 1.415548 1.677563 1.858037 1.720984 1.593252 1.175997 1.094717 1.847084 1.427038 1.643481 1.299545 1.332450 1.833781 1.197151 1.342556 1.204183 1.319703 1.285055 1.267568 1.266585 1.089971 1.325418 1.590079 1.479325 1.703735 2.077087 1.322973 1.679846 1.985125 2.422767 1.657316 2.331473 2.351070 2.077056 2.128491 2.195240 2.189651 2.480421 2.553434 2.462519 2.597137 2.994297 2.404827 2.522562 2.161222 2.084978 2.117427 2.338167 2.422693 2.792335 2.436026 2.767941 2.664545 2.565831 2.846783 2.593620 2.872938 3.068436 3.038893 3.091627 2.472980 2.590744 2.763339 2.706676 2.576101 3.163618 2.753949 2.814311 3.485828 5.029608 13.846154 13.890232 13.878827 29.676412 57.407092 57.405474 57.406802 57.399514 57.385970 57.399249 57.384891 80.071491 105.847766 495.077469 7.965296506599D+02 PT323.200S 2018-03-17T21:33:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C H H H H H H H H H 0.019837 -0.325975 0.075341 -0.489356 0.455882 -0.755018 -0.329214 -0.329711 -0.238800 -0.239458 0.237756 0.222290 0.277839 0.288161 0.243203 0.239779 0.276707 0.276343 0.094392 0.00000 -9.94463 -9.94297 -9.93946 -9.93907 -9.92704 -7.68909 -5.71242 -5.70780 -5.69746 -1.00651 -0.82974 -0.76318 -0.72613 -0.72181 -0.65665 -0.61391 -0.58493 -0.55444 -0.48109 -0.47536 -0.44542 -0.42888 -0.42132 -0.41165 -0.40291 -0.38786 -0.36384 -0.35775 -0.34278 -0.32484 -0.30551 -0.29165 -0.26480 -0.21157 -0.19760 -0.18853 -0.08272 -0.07001 -0.00527 0.01086 0.05013 0.06702 0.08403 0.09472 0.10887 0.12527 0.12650 0.13492 0.14067 0.14708 0.15794 0.17785 0.18576 0.19127 0.22363 0.24611 0.24777 0.26334 0.27335 0.28538 0.30407 0.31375 0.31862 0.32984 0.33689 0.34083 0.35975 0.38787 0.39262 0.39707 0.42001 0.44588 0.46318 0.47075 0.48642 0.51904 0.54603 0.56790 0.57367 0.59360 0.59676 0.60770 0.61163 0.64985 0.71752 0.72168 0.74236 0.81580 0.84342 0.86614 0.87256 0.89564 0.91098 0.93797 0.96243 0.99438 0.99847 1.06085 1.07915 1.09604 1.12777 1.15367 1.23098 1.34734 1.35373 1.43815 1.65012 5.10759 5.13698 5.14229 7.31832 22.30404 22.48356 22.50843 22.57041 22.63470 22.65146 22.70509 31.37808 41.53161 191.54488 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 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 -88.08726 -18.74268 -14.13594 -9.95754 -9.95741 -9.94463 -9.94297 -9.93946 -9.93907 -9.92704 -7.68909 -5.71242 -5.70780 -5.69746 -1.00651 -0.82974 -0.76318 -0.72613 -0.72181 -0.65665 -0.61391 -0.58493 -0.55444 -0.48109 -0.47536 -0.44542 -0.42888 -0.42132 -0.41165 -0.40291 -0.38786 -0.36384 -0.35775 -0.34278 -0.32484 -0.30551 -0.29165 -0.26480 -0.21157 -0.19760 -0.18853 -0.08272 -0.07001 -0.00527 0.01086 0.05013 0.06702 0.08403 0.09472 0.10887 0.12527 0.12650 0.13492 0.14067 0.14708 0.15794 0.17785 0.18576 0.19127 0.22363 0.24611 0.24777 0.26334 0.27335 0.28538 0.30407 0.31375 0.31862 0.32984 0.33689 0.34083 0.35975 0.38787 0.39262 0.39707 0.42001 0.44588 0.46318 0.47075 0.48642 0.51904 0.54603 0.56790 0.57367 0.59360 0.59676 0.60770 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0.02402 -0.03224 -0.22595 -0.05192 -0.18596 0.15871 -0.04303 -0.18601 -0.03924 0.06544 -0.15117 -1.60996 0.05324 0.22622 0.02958 -0.90782 0.51527 0.35276 0.05089 0.05612 -0.07056 0.36348 0.02699 0.15915 -0.20846 -0.18546 -0.11529 -0.04514 0.01200 0.15938 0.00452 -0.00279 -0.02152 0.03654 0.31144 -0.25805 -0.00065 0.00369 0.00887 0.00933 0.02066 -0.01147 -0.00481 -0.00010 0.00098 -0.05146 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74104 1.22738 0.97707 1.00967 1.07222 0.88275 1.79193 1.79679 1.80734 0.21250 0.21114 0.21008 0.60996 0.68128 0.80822 0.46740 0.60782 0.89522 1.13275 0.85895 0.97846 0.97132 0.81056 1.35663 1.11977 0.20300 0.49438 0.42326 1.15944 0.83081 0.87183 0.63836 0.96446 1.02922 1.00794 0.03592 0.07666 0.33889 1.17427 0.81419 0.72290 0.67133 0.85314 0.94468 0.87566 0.08760 0.22099 0.11511 1.17438 0.81408 0.75519 0.37340 0.89846 0.90369 0.78096 -0.14741 -0.21070 0.20139 1.17439 0.81422 0.71913 0.78387 0.76806 0.95614 0.89514 0.11224 0.33553 0.15699 1.17438 0.81405 0.75275 0.55337 0.91025 0.94387 0.76819 0.03506 0.13743 0.23630 1.17437 0.81405 0.75254 0.55352 0.90988 0.94331 0.76936 0.03237 0.13880 0.23801 1.17436 0.81420 0.76446 0.46637 0.92184 0.85731 0.81897 0.09356 0.09943 0.20942 1.17436 0.81420 0.76437 0.46568 0.92355 0.85568 0.81920 0.09507 0.09873 0.20930 0.50968 0.25382 0.51177 0.26952 0.51058 0.21585 0.51021 0.20872 0.51209 0.24672 0.51241 0.24969 0.50812 0.21177 0.50818 0.21197 0.49370 0.41184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C H H H H H H H H H -0.009799 -0.349086 0.046465 -0.479866 0.456549 -0.715712 -0.325638 -0.326208 -0.219914 -0.220158 0.236499 0.218713 0.273569 0.281078 0.241192 0.237902 0.280109 0.279849 0.094456 0.00000 -1.11975659e+00 -3.68412916e-01 -4.67415583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8461 -0.9364 -1.1881 3.2232 -93.9078 -57.1419 -69.6815 4.8025 0.8513 0.9883 -20.3307 16.4352 3.8956 4.8025 0.8513 0.9883 98.5804 -0.3412 -7.8534 44.7262 -25.3201 -31.8668 41.1341 0.5805 -3.1596 -4.3603 -3757.2258 -290.7253 -162.1391 120.0062 80.4734 1.4784 -0.8173 30.9292 -1.1794 -534.7531 -584.7581 -84.9865 19.1157 11.9378 -2.8317 0 -799.5172024 3.669E-9 4.511E-4 -15.1153909,12.2191416,2.8962493,3.5705064,0.632944,0.7348111 C01 [X(C7H9N1O1S1)] -1.1197566 -0.3684129 -0.4674156 @ -0.000085530 -0.000625610 -0.000450957 0.000718496 0.000003221 0.000165574 -0.002001509 0.000002510 -0.000428194 -0.000451211 -0.000172642 0.000301344 0.000898275 0.000080045 0.000251073 0.000483829 0.000142893 0.000086169 -0.000470942 0.000286145 -0.000128308 -0.000469609 -0.000318280 -0.000102281 0.001094493 -0.000728656 0.000206477 0.001065865 0.000721910 0.000213829 -0.000032426 -0.000084406 -0.000161212 0.000019261 0.000137649 -0.000214090 -0.000097996 0.000111118 -0.000022330 0.000018754 -0.000087731 0.000091021 -0.000106232 -0.000127101 -0.000004081 -0.000102284 0.000127072 0.000002579 -0.000212514 0.000101847 -0.000047427 -0.000211948 -0.000101959 -0.000047743 -0.000056775 0.000531975 0.000288557 146.14600000000002 AuxInfo=1/0/N:7,8,4,9,10,6,5,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,9.1/rA:19SO1NCC3CC3C3C3C3HHHHHHHHH/rB:;s2;;s4;s1s4;s5;s5;s3s7;s3s8;s4;s4;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000269775 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.14600000000002 0 1 AuxInfo=1/0/N:7,8,4,9,10,6,5,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,9.1/rA:19SO1NCC3CC3C3C3C3HHHHHHHHH/rB:;s2;;s4;s1s4;s5;s5;s3s7;s3s8;s4;s4;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19753.inp" -scrdir="/scratch/" chk=000269775-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 000269775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 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 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 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 (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| 0.002004 0.000449 0.026152 0.009043 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.905325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.1512642639 126 288 126 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:7,8,4,9,10,6,5,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,9.1/rA:19SO1NCC3CC3C3C3C3HHHHHHHHH/rB:;s2;;s4;s1s4;s5;s5;s3s7;s3s8;s4;s4;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 8.282963 0.000000 6.982859 1.331051 0.000000 2.882717 5.713878 4.382879 0.000000 4.251028 4.196813 2.865763 1.517680 0.000000 1.896505 6.410599 5.126276 1.549885 2.533444 0.000000 5.071582 3.650602 2.434368 2.567630 1.420860 3.389692 0.000000 5.122465 3.650601 2.434251 2.570651 1.420590 3.389444 2.411840 0.000000 6.381981 2.373119 1.397234 3.856390 2.461092 4.605951 1.397902 2.781918 0.000000 6.422526 2.372926 1.396946 3.858646 2.461182 4.606023 2.782089 1.398154 2.398609 0.000000 3.002052 6.202537 4.894051 1.105212 2.170970 2.169507 2.732171 3.431949 4.109946 4.602569 0.000000 3.072966 6.198040 4.889425 1.106833 2.165899 2.176093 3.424683 2.731202 4.595678 4.108141 1.779284 0.000000 2.480754 6.303184 5.080824 2.205875 2.810904 1.102770 3.824363 3.209024 4.836399 4.369073 3.098787 2.539546 0.000000 2.414552 6.287331 5.065470 2.200216 2.799822 1.102841 3.198378 3.810443 4.355774 4.820923 2.531535 3.100454 1.786630 0.000000 4.933282 4.512518 3.407774 2.798321 2.190983 3.497112 1.095575 3.420849 2.141136 3.876835 2.559915 3.778492 4.178345 3.099780 0.000000 5.028192 4.512152 3.407397 2.804090 2.191180 3.497576 3.421188 1.095663 3.876727 2.140951 3.787600 2.563861 3.106527 4.166605 4.354760 0.000000 7.176420 2.528738 2.093885 4.774298 3.475999 5.459675 2.210179 3.869779 1.090761 3.350300 4.871047 5.579117 5.758991 5.053553 2.533180 4.963303 0.000000 7.239001 2.528560 2.093640 4.777403 3.476069 5.459528 3.869954 2.210475 3.350364 1.090763 5.586866 4.870836 5.065477 5.742834 4.963432 2.532856 4.183660 0.000000 1.388020 8.511255 7.205268 3.048644 4.445351 2.464751 5.544879 5.036295 6.815502 6.411127 3.368910 2.723235 2.696283 3.365490 5.609947 4.665152 7.727797 7.098403 0.000000 C7H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:7,8,4,9,10,6,5,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,9.1/rA:19SO1NCC3CC3C3C3C3HHHHHHHHH/rB:;s2;;s4;s1s4;s5;s5;s3s7;s3s8;s4;s4;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 4.1862704 0.4132061 0.3925541 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= 3403 NPrTT= 16889 LenC2= 3153 LenP2D= 11026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.79D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -799.312544442264 -799.134898882907 0.177645559357 -799.321041305722 -0.186142422815 -799.218290550163 0.102750755559 -799.508533792818 -0.290243242655 -799.513164165732 -0.004630372914 -799.517110623504 -0.003946457773 -799.517224946500 -0.000114322995 -799.517242490642 -0.000017544142 -799.517245142775 -0.000002652133 -799.517200735749 0.000044407026 -799.517200423155 0.000000312594 -799.517200777670 -0.000000354515 -799.517200880989 -0.000000103318 -799.517200988320 -0.000000107331 -799.517200990191 -0.000000001871 -799.517200990203 -0.000000000012 -799.517200990205 -0.000000000002 -799.517200990 18 7.965296799050e+02 -2.977380749648e+03 8.331826044893e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33052415. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 6.41D+02 2.22D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 6.87D+02 6.09D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 3.87D+00 2.25D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 3.07D-03 6.31D-03. 38 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 5.31D-07 9.57D-05. 4 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 7.45D-11 1.54D-06. 1 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 1.02D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 271 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.813 -1.333 94.657 -14.723 2.780 55.900 395.032 -2.006 192.701 -60.017 7.301 92.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.800S 2018-03-17T21:36:57.000+01:00 -88.08726 -18.74268 -14.13594 -9.95755 -9.95741 -9.94463 -9.94297 -9.93946 -9.93907 -9.92704 -7.68909 -5.71242 -5.70780 -5.69746 -1.00651 -0.82974 -0.76318 -0.72613 -0.72181 -0.65665 -0.61391 -0.58493 -0.55444 -0.48109 -0.47536 -0.44542 -0.42888 -0.42132 -0.41165 -0.40291 -0.38786 -0.36384 -0.35775 -0.34278 -0.32484 -0.30551 -0.29165 -0.26480 -0.21157 -0.19760 -0.18853 -0.08272 -0.07001 -0.00527 0.01086 0.05013 0.06702 0.08403 0.09472 0.10887 0.12527 0.12650 0.13492 0.14067 0.14708 0.15794 0.17785 0.18576 0.19127 0.22363 0.24612 0.24777 0.26335 0.27335 0.28538 0.30407 0.31375 0.31862 0.32984 0.33690 0.34083 0.35975 0.38787 0.39262 0.39707 0.42001 0.44588 0.46318 0.47075 0.48642 0.51904 0.54603 0.56790 0.57366 0.59360 0.59676 0.60770 0.61162 0.64986 0.71752 0.72168 0.74236 0.81580 0.84342 0.86614 0.87256 0.89564 0.91098 0.93797 0.96243 0.99438 0.99848 1.06085 1.07915 1.09604 1.12777 1.15367 1.23099 1.34734 1.35372 1.43815 1.65012 5.10759 5.13699 5.14230 7.31833 22.30404 22.48356 22.50843 22.57041 22.63470 22.65146 22.70509 31.37809 41.53161 191.54489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C H H H H H H H H H -0.009802 -0.349086 0.046456 -0.479868 0.456552 -0.715696 -0.325619 -0.326241 -0.219899 -0.220163 0.236497 0.218715 0.273565 0.281075 0.241182 0.237916 0.280111 0.279852 0.094454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N C C C C C C C 0.084652 -0.349086 0.046456 -0.024656 0.456552 -0.161056 -0.084437 -0.088325 0.060212 0.059688 0.00000 -1.11628561e+00 3.78077198e-01 4.67918989e-01 1.72813264e+02 -1.33304317e+00 9.46566619e+01 -1.47232662e+01 2.77989637e+00 5.58995843e+01 -5.4573 -0.0009 0.0005 0.0027 6.7846 26.2970 43.4639 64.8346 78.9619 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 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 43.2751 64.8263 78.6793 174.9430 212.8319 238.2593 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