Gaussian 09 GINC-KIMIK2072 CBGUSER 000256071 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 118.13589999999999 0 1 AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.2/rA:15SN2C3CC3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13473.inp" -scrdir="/scratch/" chk=000256071.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 000256071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 4 15 3 8 4 5 9 10 6 11 7 12 8 13 14 1.8172 1.3484 1.3638 1.3574 1.4932 1.4107 1.1164 1.1061 1.3962 1.0859 1.3981 1.0902 1.4043 1.0864 1.0967 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 4 3 2 2 4 1 1 1 3 3 9 3 3 6 5 5 7 6 6 8 2 2 7 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 8 4 5 5 3 9 10 9 10 10 6 11 11 7 12 12 8 13 13 7 14 14 99.3731 118.3006 116.4255 122.1325 121.4419 108.8091 106.4639 111.4061 111.4797 112.235 106.2969 118.6781 120.7936 120.5278 119.6281 120.1472 120.2246 118.4623 120.9615 120.576 122.7867 115.8143 121.399 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 15 15 15 8 8 3 3 2 2 2 5 5 5 2 2 4 4 3 3 11 11 5 5 12 12 6 6 13 13 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 3 3 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 9 10 4 5 7 14 1 9 10 1 9 10 6 11 6 11 7 12 7 12 8 13 8 13 2 14 2 14 -64.3081 175.4251 59.9483 178.97 -1.1884 0.3903 -179.6948 -102.53 14.5848 133.7055 77.6273 -165.258 -46.1373 1.176 -178.5621 -178.9903 1.2716 -0.3449 179.7293 179.3939 -0.5319 -0.4018 179.7314 179.524 -0.3428 0.3975 -179.5127 -179.7352 0.3546 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 77 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 2211 NPrTT= 10919 LenC2= 2122 LenP2D= 7704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.18D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00251 0.01574 0.02038 0.02058 0.02081 0.02109 0.02138 0.02300 0.03249 0.05136 0.06267 0.11228 0.13561 0.15773 0.15997 0.16002 0.16028 0.16139 0.18428 0.21853 0.22115 0.22495 0.24830 0.25301 0.26408 0.32130 0.33030 0.34049 0.34130 0.34833 0.35251 0.35351 0.41319 0.43755 0.45303 0.45753 0.51991 0.52657 RFO step: Lambda=-2.84663032D-07. 1 2 3 0.00184420 0.00000182 0.00000000 0.00000179 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.61670 2.62038 2.59077 2.57628 2.85035 2.68400 2.07846 2.08075 2.66817 2.07065 2.67147 2.06977 2.67285 2.06818 2.07171 1.67320 2.05913 2.03457 2.13122 2.11738 1.96944 1.80429 1.87969 1.92135 1.96176 1.92056 2.08080 2.09509 2.10730 2.07478 2.10259 2.10581 2.06430 2.11864 2.10022 2.15602 2.01945 2.10770 -1.13256 3.07552 1.04285 3.12377 -0.01337 0.00141 3.13885 -1.57336 0.43235 2.57996 1.56381 -2.71366 -0.56605 0.01426 -3.12427 -3.12267 0.02199 -0.00293 -3.14029 3.13558 -0.00178 -0.00819 3.14121 3.12916 -0.00462 0.00937 -3.12787 -3.13995 0.00599 -0.00011 0.00013 -0.00004 0.00004 0.00009 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00004 0.00000 0.00020 -0.00003 -0.00007 -0.00008 -0.00008 0.00007 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00116 0.00030 -0.00009 0.00000 0.00039 0.00001 -0.00001 0.00006 0.00010 0.00003 0.00005 0.00002 0.00006 0.00003 0.00000 0.00024 -0.00002 0.00009 0.00005 -0.00014 0.00082 0.00027 0.00046 -0.00047 -0.00069 -0.00030 0.00001 0.00003 -0.00003 -0.00006 0.00000 0.00006 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00006 -0.00118 -0.00119 -0.00117 0.00033 0.00040 -0.00059 -0.00014 0.00082 0.00135 0.00012 0.00075 0.00128 0.00005 -0.00016 -0.00003 -0.00009 0.00005 0.00008 0.00005 -0.00006 -0.00008 -0.00024 -0.00013 -0.00021 -0.00010 0.00052 0.00004 0.00041 -0.00007 0.00007 0.00026 0.00000 0.00006 0.00007 -0.00006 0.00009 -0.00005 0.00004 0.00003 0.00006 -0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00009 -0.00014 0.00009 0.00006 0.00036 -0.00015 -0.00047 -0.00004 -0.00018 0.00050 0.00002 -0.00011 0.00009 -0.00010 0.00004 0.00006 0.00007 0.00006 -0.00013 0.00000 0.00005 -0.00005 0.00088 0.00084 0.00055 0.00048 -0.00087 0.00106 0.00054 0.00117 0.00118 0.00166 0.00251 0.00252 0.00300 0.00060 0.00018 -0.00082 -0.00124 -0.00046 -0.00044 -0.00003 -0.00001 0.00061 0.00008 0.00059 0.00006 -0.00094 -0.00040 -0.00042 0.00012 -0.00110 0.00056 -0.00009 0.00005 0.00046 -0.00005 0.00007 0.00002 0.00014 0.00005 0.00011 0.00001 0.00004 0.00006 0.00000 0.00028 -0.00011 -0.00005 0.00014 -0.00009 0.00117 0.00013 -0.00001 -0.00051 -0.00087 0.00019 0.00002 -0.00008 0.00006 -0.00016 0.00004 0.00012 0.00007 0.00007 -0.00014 0.00003 0.00008 -0.00011 -0.00030 -0.00035 -0.00063 0.00082 -0.00047 0.00047 0.00041 0.00199 0.00253 0.00178 0.00326 0.00380 0.00306 0.00044 0.00015 -0.00090 -0.00119 -0.00038 -0.00039 -0.00009 -0.00010 0.00037 -0.00005 0.00038 -0.00004 -0.00042 -0.00036 -0.00001 0.00005 3.61560 2.62094 2.59068 2.57633 2.85081 2.68395 2.07854 2.08077 2.66831 2.07070 2.67157 2.06978 2.67289 2.06824 2.07171 1.67348 2.05902 2.03452 2.13137 2.11730 1.97061 1.80441 1.87968 1.92084 1.96088 1.92075 2.08082 2.09500 2.10736 2.07462 2.10263 2.10593 2.06437 2.11870 2.10009 2.15606 2.01952 2.10760 -1.13286 3.07516 1.04223 3.12458 -0.01383 0.00187 3.13926 -1.57137 0.43488 2.58175 1.56708 -2.70987 -0.56299 0.01469 -3.12412 -3.12357 0.02079 -0.00331 -3.14068 3.13549 -0.00188 -0.00782 3.14116 3.12954 -0.00466 0.00894 -3.12824 -3.13996 0.00605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000043 0.006201 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.231498e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 4 15 3 8 4 5 9 10 6 11 7 12 8 13 14 1.9139 1.3866 1.371 1.3633 1.5083 1.4203 1.0999 1.1011 1.4119 1.0957 1.4137 1.0953 1.4144 1.0944 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 3 2 2 4 1 1 1 3 3 9 3 3 6 5 5 7 6 6 8 2 2 7 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 8 4 5 5 3 9 10 9 10 10 6 11 11 7 12 12 8 13 13 7 14 14 95.8673 117.9794 116.5723 122.1102 121.317 112.8404 103.378 107.6982 110.0855 112.4004 110.0398 119.221 120.0395 120.7393 118.876 120.4695 120.654 118.2757 121.3889 120.3338 123.5311 115.7059 120.7625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 15 15 15 8 8 3 3 2 2 2 5 5 5 2 2 4 4 3 3 11 11 5 5 12 12 6 6 13 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 4 4 4 3 3 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 9 10 4 5 7 14 1 9 10 1 9 10 6 11 6 11 7 12 7 12 8 13 8 13 2 14 2 -64.8909 176.2141 59.751 178.9787 -0.7659 0.0806 179.8428 -90.1468 24.7718 147.821 89.5999 -155.4814 -32.4323 0.8168 -179.0077 -178.9158 1.2597 -0.1678 -179.9254 179.6555 -0.1021 -0.4693 179.9782 179.2878 -0.2647 0.5367 -179.2139 -179.9059 -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 0 118.13589999999999 AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.2/rA:15SN2C3CC3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 3.546337 0.000000 2.698424 1.363755 0.000000 1.817165 2.429412 1.493218 0.000000 3.382964 2.428292 1.410745 2.533296 0.000000 4.589090 2.807110 2.414566 3.797620 1.396224 0.000000 5.135427 2.424719 2.764520 4.256880 2.415444 1.398141 0.000000 4.666488 1.357417 2.336171 3.681177 2.757760 2.407994 1.404332 0.000000 2.387138 2.531759 2.167251 1.116427 3.450368 4.574473 4.758420 3.884543 0.000000 2.447972 3.257487 2.168639 1.106056 2.792694 4.134969 4.807874 4.414806 1.778424 0.000000 3.383917 3.406582 2.176697 2.766811 1.085928 2.160788 3.404408 3.843418 3.827386 2.686954 0.000000 5.350102 3.897295 3.409179 4.688610 2.160297 1.090193 2.162846 3.403233 5.550940 4.885034 2.495374 0.000000 6.168263 3.399832 3.850519 5.342333 3.407400 2.167472 1.086399 2.169000 5.814059 5.880764 4.314114 2.505874 0.000000 5.463286 2.083733 3.308407 4.513059 3.853737 3.415956 2.186278 1.096732 4.500748 5.301352 4.939047 4.331307 2.528359 0.000000 1.348362 4.032872 2.911813 2.432747 2.986692 4.168184 5.021375 4.927574 3.360534 2.722857 2.645811 4.698456 6.004060 5.869068 0.000000 4.1032883 1.0604113 0.9391688 -9.92901 -9.92213 -9.91963 -7.68154 -5.70498 -5.69955 -5.68955 -0.87642 -0.75260 -0.74252 -0.68994 -0.61128 -0.58064 -0.55014 -0.47546 -0.45212 -0.42769 -0.41027 -0.39468 -0.37125 -0.36130 -0.34524 -0.33333 -0.29511 -0.26673 -0.24108 -0.20922 -0.19774 -0.06448 -0.05906 0.01847 0.03483 0.07810 0.09663 0.11770 0.12506 0.13673 0.14828 0.16013 0.16666 0.19565 0.21521 0.23837 0.25438 0.26097 0.27915 0.29702 0.31752 0.32234 0.33972 0.34450 0.35360 0.36328 0.38147 0.39305 0.40819 0.41253 0.43145 0.45635 0.49645 0.52763 0.55398 0.56839 0.57929 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4.295592 2.433081 1.413679 0.000000 4.743799 1.363308 2.343488 3.705131 2.765589 2.427646 1.414413 0.000000 2.418002 2.552860 2.150415 1.099876 3.421558 4.572032 4.770119 3.901980 0.000000 2.481245 3.333247 2.180201 1.101086 2.744450 4.127644 4.846291 4.478673 1.803360 0.000000 3.732966 3.424602 2.185425 2.773858 1.095740 2.185354 3.434888 3.860793 3.778194 2.567327 0.000000 5.676805 3.934521 3.441997 4.731168 2.182098 1.095275 2.185634 3.430374 5.544391 4.858207 2.527399 0.000000 6.363157 3.424955 3.881652 5.388584 3.437575 2.192705 1.094434 2.182185 5.832124 5.929419 4.360117 2.542154 0.000000 5.482557 2.087356 3.315722 4.537743 3.861235 3.431920 2.188304 1.096302 4.533443 5.386860 4.955969 4.354843 2.527889 0.000000 1.386644 4.038089 3.030371 2.475536 3.277522 4.439674 5.184041 4.972648 3.365971 2.694259 3.050135 5.034150 6.177853 5.860475 0.000000 4.0544163 0.9889285 0.8873822 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 10919 LenC2= 2118 LenP2D= 7654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.19D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -685.054450250845 -685.088400291954 -0.033950041109 -685.147558694221 -0.059158402267 -685.150871183142 -0.003312488920 -685.155696344988 -0.004825161846 -685.155847605993 -0.000151261005 -685.155853155206 -0.000005549212 -685.155857975119 -0.000004819914 -685.155800040871 0.000057934248 -685.155800134484 -0.000000093613 -685.155800120788 0.000000013696 -685.155800169533 -0.000000048745 -685.155800172774 -0.000000003241 -685.155800172837 -0.000000000063 -685.155800172842 -0.000000000005 -685.155800172852 -0.000000000010 -685.155800173 16 6.829781692294e+02 -2.410906858633e+03 6.440148500268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14780125. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.74222450e-01 -1.08461430e+00 2.09108557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.031916573 0.015755696 -0.022083399 0.003291216 0.006121922 0.000875366 -0.007154716 0.006087913 0.009453303 -0.002297884 0.004777395 0.027212738 0.003346371 -0.000030304 0.001350076 -0.005052694 -0.011310129 -0.002213596 -0.007236665 0.006295995 -0.001848513 -0.001254532 0.005315322 -0.000521546 -0.005183932 -0.007094084 -0.007255543 -0.000256000 -0.001556216 -0.003012313 0.003977190 -0.005487442 0.000640894 -0.001924708 -0.003136089 -0.000388197 -0.005414664 0.000896330 -0.001097602 -0.000275912 -0.000528941 0.000065967 -0.006479643 -0.016107368 -0.001177636 0.031916573 0.008922821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -685.162234481554 -685.162317400620 -0.000082919066 -685.162315719811 0.000001680809 -685.162319290314 -0.000003570504 -685.162277933085 0.000041357230 -685.162277690979 0.000000242106 -685.162278082375 -0.000000391396 -685.162278096918 -0.000000014543 -685.162278103178 -0.000000006260 -685.162278103279 -0.000000000101 -685.162278103301 -0.000000000022 -685.162278103308 -0.000000000007 -685.162278103 12 6.826286654450e+02 -2.395301407516e+03 6.364414811930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14779268. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -88.079553 -14.003853 -9.956738 -9.943772 -9.934449 -9.934106 -9.926580 -9.925033 -7.681101 -5.704538 -5.700055 -5.689221 -0.873125 -0.739930 -0.736464 -0.682651 -0.610010 -0.580018 -0.548859 -0.471976 -0.450371 -0.426574 -0.396043 -0.389851 -0.373004 -0.362478 -0.339064 -0.334013 -0.298559 -0.266172 -0.240642 -0.209896 -0.199409 -0.072050 -0.063244 0.005222 0.020776 0.075354 0.094661 0.115499 0.121034 0.128747 0.148611 0.161192 0.164176 0.192416 0.216679 0.234237 0.253013 0.260040 0.280105 0.288090 0.319201 0.324085 0.333111 0.340208 0.349858 0.358183 0.380853 0.391495 0.400567 0.409253 0.428384 0.453391 0.493424 0.522946 0.545813 0.566111 0.576875 0.578909 0.597021 0.619173 0.644335 0.677062 0.693079 0.777118 0.841788 0.879521 0.889606 0.902709 0.941669 0.981282 1.015828 1.081753 1.102190 1.154741 1.186399 1.273362 1.362538 1.458616 5.118645 5.145998 5.153539 7.328107 22.315919 22.469579 22.526470 22.602400 22.628563 22.712446 31.521250 191.551730 121.096288 22.046071 15.956257 15.955728 15.956499 15.956162 15.954865 15.955506 18.391738 17.452127 17.458833 17.474147 1.818753 1.674763 1.670411 1.891632 1.865960 1.551761 1.587712 1.048967 1.369768 1.346758 1.284267 1.207505 1.226343 1.352127 1.279985 1.440097 1.692134 1.310622 1.313304 1.863159 1.864081 1.687113 1.499261 1.598681 1.786015 1.701801 1.222788 1.206571 1.196368 1.461443 1.288761 1.312823 1.275097 1.359672 0.949800 1.241534 1.282408 1.252415 1.361226 1.225163 1.208505 1.272285 1.967778 2.151282 1.596419 1.765382 1.668341 2.086351 2.220098 1.696943 2.023059 2.506088 2.508079 2.592615 2.556576 2.569301 2.455486 2.110708 2.992262 2.207177 2.172433 2.107440 2.509230 2.513190 2.649020 2.834279 2.735989 2.938827 2.980847 2.784083 2.910907 2.678729 2.653720 2.595026 2.608544 2.651051 3.341505 3.512173 13.842216 13.888698 13.877234 29.668327 57.407712 57.411524 57.403602 57.397180 57.384150 57.383781 80.069610 495.076232 6.826286654450D+02 PT368S 2018-02-12T17:25:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N C C C C C C H H H H H H H 0.029324 -0.015744 0.236858 -0.870655 -0.295287 -0.174710 -0.181041 -0.362291 0.310834 0.269495 0.241700 0.241332 0.236949 0.243772 0.089463 0.00000 -9.93411 -9.92658 -9.92503 -7.68110 -5.70454 -5.70006 -5.68922 -0.87312 -0.73993 -0.73646 -0.68265 -0.61001 -0.58002 -0.54886 -0.47198 -0.45037 -0.42657 -0.39604 -0.38985 -0.37300 -0.36248 -0.33906 -0.33401 -0.29856 -0.26617 -0.24064 -0.20990 -0.19941 -0.07205 -0.06324 0.00522 0.02078 0.07535 0.09466 0.11550 0.12103 0.12875 0.14861 0.16119 0.16418 0.19242 0.21668 0.23424 0.25301 0.26004 0.28010 0.28809 0.31920 0.32408 0.33311 0.34021 0.34986 0.35818 0.38085 0.39150 0.40057 0.40925 0.42838 0.45339 0.49342 0.52295 0.54581 0.56611 0.57687 0.57891 0.59702 0.61917 0.64434 0.67706 0.69308 0.77712 0.84179 0.87952 0.88961 0.90271 0.94167 0.98128 1.01583 1.08175 1.10219 1.15474 1.18640 1.27336 1.36254 1.45862 5.11864 5.14600 5.15354 7.32811 22.31592 22.46958 22.52647 22.60240 22.62856 22.71245 31.52125 191.55173 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 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 -88.07955 -14.00385 -9.95674 -9.94377 -9.93445 -9.93411 -9.92658 -9.92503 -7.68110 -5.70454 -5.70006 -5.68922 -0.87312 -0.73993 -0.73646 -0.68265 -0.61001 -0.58002 -0.54886 -0.47198 -0.45037 -0.42657 -0.39604 -0.38985 -0.37300 -0.36248 -0.33906 -0.33401 -0.29856 -0.26617 -0.24064 -0.20990 -0.19941 -0.07205 -0.06324 0.00522 0.02078 0.07535 0.09466 0.11550 0.12103 0.12875 0.14861 0.16119 0.16418 0.19242 0.21668 0.23424 0.25301 0.26004 0.28010 0.28809 0.31920 0.32408 0.33311 0.34021 0.34986 0.35818 0.38085 0.39150 0.40057 0.40925 0.42838 0.45339 0.49342 0.52295 0.54581 0.56611 0.57687 0.57891 0.59702 0.61917 0.64434 0.67706 0.69308 0.77712 0.84179 0.87952 0.88961 0.90271 0.94167 0.98128 1.01583 1.08175 1.10219 1.15474 1.18640 1.27336 1.36254 1.45862 5.11864 5.14600 5.15354 7.32811 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 0.74105 1.22735 0.97738 1.00938 1.07705 0.88373 1.80368 1.79595 1.79588 0.21105 0.21120 0.21194 0.75554 0.67152 0.66013 0.83411 0.57649 0.56880 1.15979 0.83029 0.89270 0.74949 0.98890 1.09535 0.83138 0.01455 0.19090 0.26406 1.17446 0.81408 0.77031 0.33315 0.89847 0.87997 0.76722 -0.12964 0.02609 0.20990 1.17432 0.81416 0.71419 0.86514 0.84756 0.97245 0.82860 0.11542 0.33422 0.16465 1.17439 0.81412 0.75470 0.51990 0.91223 0.93017 0.77266 0.03803 0.15357 0.23731 1.17445 0.81417 0.76199 0.49818 0.91395 0.93875 0.74169 0.02461 0.08473 0.21780 1.17441 0.81418 0.75701 0.51181 0.93242 0.91052 0.76713 0.15137 -0.08021 0.23931 1.17444 0.81417 0.77126 0.49265 0.86421 0.96187 0.75138 0.14094 0.16690 0.21650 0.50556 0.19190 0.50989 0.22403 0.51434 0.24840 0.51479 0.24520 0.51328 0.25306 0.51609 0.24088 0.49538 0.41316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N C C C C C C H H H H H H H -0.012240 -0.017421 0.255989 -0.830710 -0.307073 -0.170313 -0.177940 -0.354332 0.302535 0.266085 0.237262 0.240007 0.233663 0.243034 0.091454 0.00000 -9.69728636e-01 -1.12166622e+00 1.94820420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4648 -2.8510 0.4952 3.8011 -54.9576 -51.8626 -56.4070 -3.5270 4.0432 1.1066 -0.5485 2.5465 -1.9979 -3.5270 4.0432 1.1066 -120.0552 -4.4936 18.6572 -28.4812 -1.7060 6.9843 -18.3404 0.0229 4.1903 4.9940 -1468.7626 -295.8637 -168.5808 2.5221 80.7421 1.2384 -5.4022 48.0475 0.8934 -252.6890 -252.6375 -82.4492 14.6934 20.5205 -5.3199 0 -685.1622781 5.04E-9 6.263E-5 -0.4078303,1.893226,-1.4853957,-2.6222302,3.0059876,0.8227086 C01 [X(C6H7N1S1)] -0.9697286 -1.1216662 0.1948204 @ 0.000015942 0.000093184 0.000180384 0.000098845 -0.000002039 0.000038828 -0.000163427 -0.000025399 -0.000019034 0.000189937 0.000030449 -0.000105798 0.000013043 0.000044066 0.000052082 -0.000037161 -0.000060859 -0.000013673 0.000018297 0.000049643 0.000031016 -0.000035051 -0.000003885 -0.000001518 -0.000037992 0.000030224 -0.000009440 -0.000033681 -0.000058595 -0.000062624 0.000015975 -0.000010329 -0.000013912 -0.000002052 0.000005897 -0.000013670 -0.000012199 0.000029979 -0.000002958 0.000002303 0.000003792 -0.000005431 -0.000032779 -0.000126126 -0.000054251 118.13589999999999 AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.2/rA:15SN2C3CC3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000256071 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H7NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.13589999999999 0 1 AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.2/rA:15SN2C3CC3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13935.inp" -scrdir="/scratch/" chk=000256071-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 000256071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000073 0.021275 0.004592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.933317e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.0690207807 102 232 102 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.2/rA:15SN2C3CC3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 3.582040 0.000000 2.859912 1.370974 0.000000 1.913873 2.450453 1.508341 0.000000 3.672930 2.442730 1.420312 2.553315 0.000000 4.869609 2.839269 2.443120 3.837566 1.411937 0.000000 5.324308 2.447345 2.787995 4.295591 2.433080 1.413679 0.000000 4.743799 1.363307 2.343488 3.705131 2.765589 2.427647 1.414414 0.000000 2.418002 2.552861 2.150415 1.099876 3.421558 4.572032 4.770118 3.901980 0.000000 2.481245 3.333247 2.180201 1.101086 2.744451 4.127645 4.846290 4.478673 1.803361 0.000000 3.732966 3.424602 2.185425 2.773858 1.095740 2.185354 3.434888 3.860793 3.778194 2.567327 0.000000 5.676805 3.934521 3.441997 4.731168 2.182098 1.095275 2.185633 3.430374 5.544392 4.858207 2.527399 0.000000 6.363157 3.424955 3.881652 5.388584 3.437575 2.192705 1.094435 2.182185 5.832124 5.929419 4.360117 2.542154 0.000000 5.482557 2.087356 3.315722 4.537743 3.861234 3.431921 2.188305 1.096302 4.533443 5.386861 4.955969 4.354843 2.527890 0.000000 1.386644 4.038089 3.030370 2.475535 3.277522 4.439674 5.184041 4.972648 3.365970 2.694259 3.050135 5.034150 6.177853 5.860475 0.000000 C6H7NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.2/rA:15SN2C3CC3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 4.0544173 0.9889287 0.8873824 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= 2211 NPrTT= 10919 LenC2= 2118 LenP2D= 7654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.19D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -685.065859171154 -685.096237500926 -0.030378329772 -685.153131109375 -0.056893608449 -685.158172260978 -0.005041151603 -685.162107186455 -0.003934925478 -685.162271028756 -0.000163842300 -685.162275355024 -0.000004326269 -685.162281384227 -0.000006029202 -685.162271393753 0.000009990474 -685.162271449312 -0.000000055560 -685.162271470823 -0.000000021510 -685.162271583467 -0.000000112644 -685.162271590027 -0.000000006560 -685.162271590181 -0.000000000154 -685.162271590213 -0.000000000032 -685.162271590216 -0.000000000003 -685.162271590 16 6.826286898490e+02 -2.395301575302e+03 6.364415930818e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14779436. IVT= 51184 IEndB= 51184 NGot= 402653184 MDV= 388802370 LenX= 388802370 LenY= 388791525 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14770812. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 2.11D+02 9.53D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 4.26D+01 1.34D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 2.38D-01 6.47D-02. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 1.18D-04 1.63D-03. 30 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 1.67D-08 1.71D-05. 3 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 2.14D-12 1.58D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 4.16D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 214 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.506 -0.446 83.633 -4.120 -1.168 52.708 198.780 3.178 177.626 -13.054 -3.563 89.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT252.800S 2018-02-12T17:26:21.000+01:00 -88.07955 -14.00385 -9.95674 -9.94377 -9.93445 -9.93410 -9.92658 -9.92503 -7.68110 -5.70454 -5.70005 -5.68922 -0.87312 -0.73993 -0.73646 -0.68265 -0.61001 -0.58002 -0.54886 -0.47198 -0.45037 -0.42657 -0.39604 -0.38985 -0.37300 -0.36248 -0.33906 -0.33401 -0.29856 -0.26617 -0.24064 -0.20989 -0.19941 -0.07205 -0.06324 0.00522 0.02078 0.07536 0.09467 0.11550 0.12104 0.12875 0.14861 0.16119 0.16418 0.19243 0.21669 0.23423 0.25302 0.26008 0.28010 0.28811 0.31921 0.32411 0.33310 0.34021 0.34985 0.35818 0.38087 0.39150 0.40058 0.40924 0.42843 0.45339 0.49343 0.52296 0.54581 0.56611 0.57688 0.57888 0.59702 0.61918 0.64435 0.67708 0.69300 0.77713 0.84178 0.87952 0.88961 0.90272 0.94167 0.98129 1.01582 1.08178 1.10220 1.15474 1.18639 1.27336 1.36255 1.45864 5.11864 5.14598 5.15355 7.32810 22.31592 22.46958 22.52647 22.60240 22.62856 22.71245 31.52125 191.55173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N C C C C C C H H H H H H H -0.012262 -0.017465 0.255971 -0.830664 -0.307104 -0.170338 -0.177974 -0.354234 0.302537 0.266089 0.237271 0.240022 0.233667 0.243023 0.091461 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N C C C C C C 0.079199 -0.017465 0.255971 -0.262038 -0.069833 0.069684 0.055693 -0.111212 0.00000 9.64430979e-01 1.13178020e+00 1.59732877e-01 1.11505613e+02 -4.46191828e-01 8.36325138e+01 -4.11981361e+00 -1.16776762e+00 5.27083235e+01 -14.2302 -0.0013 -0.0005 -0.0005 5.4358 10.8937 53.7438 101.1677 161.2273 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 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 53.6788 101.1638 161.1942 248.5361 339.9213 400.8320 472.0051 567.0847 618.2801 638.1140 748.0229 757.4222 796.6423 825.2762 898.7694 943.6988 959.9401 967.8197 1000.1687 1039.2747 1088.2375 1159.7890 1164.9200 1241.9266 1260.6631 1298.7893 1321.8999 1414.0828 1436.8611 1454.6149 1564.9078 1579.1799 2427.1909 3049.8354 3128.0144 3132.7209 3134.9020 3150.2438 3171.0664 3.6511 5.6869 1.1362 5.5166 2.1302 3.3998 3.9524 4.4038 6.3596 4.5811 1.7644 1.1611 2.7674 3.9301 1.3197 1.8430 1.4795 3.6067 1.3436 2.3523 1.5861 1.1046 1.0732 2.0641 1.4756 1.7340 3.5694 1.9611 1.1188 2.2767 5.6992 5.8607 1.0384 1.0592 1.0874 1.0944 1.1019 1.0948 1.1014 0.0062 0.0343 0.0174 0.2008 0.1450 0.3218 0.5188 0.8344 1.4324 1.0991 0.5817 0.3925 1.0348 1.5771 0.6281 0.9670 0.8032 1.9904 0.7919 1.4970 1.1067 0.8754 0.8581 1.8757 1.3817 1.7233 3.6749 2.3104 1.3609 2.8383 8.2231 8.6112 3.6044 5.8048 6.2684 6.3280 6.3802 6.4014 6.5251 0.5821 1.2655 22.4050 2.7337 8.9040 3.9075 1.3059 13.5882 3.1147 25.8128 25.1743 18.8612 15.5973 8.5165 0.1556 0.9746 0.9259 4.6445 0.0783 4.5870 8.4279 5.0461 2.1099 1.5842 0.3804 1.7326 0.7825 12.6934 10.0538 38.2901 14.3045 33.4397 31.8135 19.1447 14.5728 4.6731 0.9309 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