Gaussian 09 GINC-KIMIK2023 CBGUSER 000210705 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.19959999999992 0 1 AuxInfo=1/0/N:9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,6.2,7.2/rA:18SSNN2N2NC3C3CCHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s1;s2;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10023.inp" -scrdir="/scratch/" chk=000210705.chk nprocshared=4 mem=7GB #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 000210705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 6 6 9 9 9 10 10 10 7 9 8 10 6 7 8 5 7 8 11 12 13 14 15 16 17 18 1.7285 1.8018 1.7224 1.8039 1.3999 1.405 1.4235 1.3446 1.3674 1.355 1.0312 1.0313 1.0988 1.0973 1.0998 1.0957 1.0983 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 7 5 4 3 3 11 1 1 3 2 2 3 1 1 1 13 13 14 2 2 2 16 16 17 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 7 8 8 7 8 11 12 12 3 4 4 3 5 5 13 14 15 14 15 15 16 17 18 17 18 18 101.846 102.4451 124.5078 130.4448 105.0465 109.276 109.3369 110.1343 109.9538 107.4473 123.1274 128.7002 108.1724 122.1884 129.6456 108.1616 112.0277 108.0168 111.9915 108.8436 107.1488 108.7333 112.3482 108.008 111.3619 108.8351 108.0819 108.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 10 10 8 8 8 7 7 8 8 6 6 8 8 6 6 7 7 7 5 5 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 9 9 9 8 8 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 5 7 7 8 8 3 4 13 14 15 3 5 16 17 18 11 12 11 12 1 4 1 4 2 5 2 5 8 1 3 2 3 174.9544 -4.9945 -62.335 177.7989 58.0911 126.2596 -54.5975 -67.2475 172.7071 54.161 -112.1191 129.6618 67.4883 -50.7308 0.5413 -179.5008 -179.1494 0.8086 -0.9257 179.7689 178.7393 -0.5661 0.4115 179.1805 -0.7744 -179.1249 0.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 108 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 18 18 18 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= 3570 NPrTT= 17252 LenC2= 3272 LenP2D= 10747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.02D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00345 0.00381 0.01209 0.01317 0.01427 0.01661 0.01723 0.03286 0.04248 0.04992 0.09790 0.10023 0.10291 0.10409 0.10755 0.15442 0.15923 0.16000 0.16019 0.16071 0.16270 0.16534 0.20371 0.21683 0.24923 0.24975 0.25183 0.25301 0.25742 0.26139 0.29193 0.31357 0.33290 0.33587 0.33728 0.33842 0.33909 0.34068 0.34464 0.38140 0.41591 0.42602 0.42788 0.43606 0.46877 0.49373 0.53534 RFO step: Lambda=-2.00192738D-07. 1 2 3 0.00153687 0.00000188 0.00000000 0.00000179 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.39532 3.56830 3.40449 3.56567 2.63806 2.65076 2.65864 2.74720 2.54248 2.53657 1.93217 1.93222 2.07609 2.07976 2.07608 2.07578 2.07918 2.07590 1.69455 1.70178 2.19145 2.25773 1.83401 1.86469 1.86304 2.00087 2.00159 2.03781 2.12102 2.23139 1.93078 2.11435 2.23657 1.93226 1.91180 1.84002 1.91116 1.94103 1.91715 1.94107 1.90639 1.84184 1.90686 1.94356 1.91970 1.94349 -3.13524 0.00482 -1.05748 3.13569 1.04596 -3.13480 0.00571 -1.04468 -3.13589 1.05591 -1.93361 1.92167 1.20786 -1.22005 -0.00189 3.14100 3.13980 -0.00050 -0.00027 -3.14096 3.14121 0.00053 0.00005 -3.13991 0.00029 -3.14097 -0.00037 -0.00012 0.00011 -0.00006 0.00011 -0.00003 0.00010 -0.00004 -0.00006 0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00005 -0.00003 0.00005 -0.00001 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00022 0.00002 0.00024 0.00003 0.00006 0.00000 0.00016 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00006 -0.00001 -0.00002 -0.00004 -0.00003 -0.00006 -0.00027 0.00002 0.00004 -0.00005 0.00004 -0.00012 0.00006 0.00008 -0.00015 -0.00001 0.00001 0.00000 -0.00002 -0.00012 0.00014 -0.00009 -0.00011 -0.00006 0.00009 0.00008 0.00008 -0.00007 -0.00016 -0.00007 0.00010 0.00007 0.00011 -0.00005 -0.00045 0.00010 0.00011 0.00011 -0.00031 -0.00051 -0.00152 -0.00151 -0.00152 0.00031 0.00039 0.00020 0.00028 -0.00007 0.00027 0.00001 0.00035 -0.00007 0.00010 -0.00016 0.00001 0.00054 -0.00018 -0.00055 -0.00015 -0.00033 -0.00028 0.00044 -0.00008 0.00045 -0.00013 0.00023 -0.00014 -0.00008 -0.00004 0.00006 0.00009 0.00008 -0.00003 -0.00001 -0.00003 -0.00003 0.00002 -0.00007 0.00002 -0.00005 -0.00005 -0.00006 0.00012 -0.00004 0.00017 -0.00011 -0.00008 -0.00035 0.00005 0.00004 -0.00009 0.00017 -0.00001 -0.00016 -0.00027 -0.00013 -0.00019 0.00022 0.00013 0.00021 -0.00018 -0.00011 -0.00031 0.00039 -0.00014 0.00033 -0.00064 -0.00055 0.00059 0.00055 0.00047 0.00130 0.00129 -0.00092 -0.00122 -0.00139 -0.00071 0.00010 -0.00126 -0.00045 -0.00034 -0.00041 0.00010 0.00003 0.00027 0.00027 -0.00019 -0.00019 -0.00025 0.00005 0.00013 0.00027 0.00027 -0.00030 0.00065 -0.00006 0.00069 -0.00010 0.00029 -0.00015 0.00008 -0.00004 0.00002 0.00009 0.00008 -0.00005 -0.00007 -0.00005 -0.00006 -0.00002 -0.00010 -0.00004 -0.00032 -0.00003 -0.00003 0.00006 0.00000 0.00005 -0.00005 0.00000 -0.00050 0.00004 0.00005 -0.00009 0.00015 -0.00012 -0.00002 -0.00036 -0.00024 -0.00025 0.00031 0.00021 0.00029 -0.00024 -0.00028 -0.00038 0.00049 -0.00007 0.00045 -0.00069 -0.00100 0.00069 0.00065 0.00058 0.00099 0.00078 -0.00244 -0.00273 -0.00290 -0.00040 0.00049 -0.00106 -0.00017 -0.00041 -0.00015 0.00012 0.00038 0.00020 0.00037 -0.00035 -0.00018 0.00029 -0.00013 -0.00042 0.00013 -0.00006 3.39502 3.56896 3.40443 3.56636 2.63797 2.65105 2.65849 2.74729 2.54244 2.53659 1.93226 1.93230 2.07604 2.07969 2.07604 2.07572 2.07916 2.07580 1.69451 1.70146 2.19141 2.25770 1.83407 1.86469 1.86310 2.00082 2.00159 2.03731 2.12106 2.23144 1.93069 2.11450 2.23645 1.93223 1.91144 1.83978 1.91091 1.94134 1.91737 1.94136 1.90614 1.84156 1.90648 1.94405 1.91963 1.94393 -3.13593 0.00381 -1.05678 3.13635 1.04654 -3.13381 0.00650 -1.04712 -3.13863 1.05301 -1.93401 1.92215 1.20681 -1.22021 -0.00230 3.14085 3.13991 -0.00012 -0.00008 -3.14059 3.14086 0.00035 0.00034 -3.14004 -0.00013 -3.14084 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000036 0.007000 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.761639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 3 4 4 5 6 6 9 9 9 10 10 10 7 9 8 10 6 7 8 5 7 8 11 12 13 14 15 16 17 18 1.7967 1.8883 1.8016 1.8869 1.396 1.4027 1.4069 1.4538 1.3454 1.3423 1.0225 1.0225 1.0986 1.1006 1.0986 1.0985 1.1003 1.0985 -DE/DX = -0.0001|-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 = -0.0001|-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 A24 A25 A26 A27 A28 7 8 6 6 7 5 4 3 3 11 1 1 3 2 2 3 1 1 1 13 13 14 2 2 2 16 16 17 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 7 8 8 7 8 11 12 12 3 4 4 3 5 5 13 14 15 14 15 15 16 17 18 17 18 18 97.0905 97.5046 125.5606 129.3584 105.0809 106.839 106.7445 114.6415 114.6829 116.758 121.5256 127.8491 110.6253 121.1434 128.1463 110.7103 109.5379 105.4256 109.5017 111.2127 109.8448 111.2149 109.2279 105.5298 109.2553 111.3579 109.9907 111.3536 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 7 7 7 10 10 8 8 8 7 7 8 8 6 6 8 8 6 6 7 7 7 5 5 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 7 7 9 9 9 8 8 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 5 7 7 8 3 4 13 14 15 3 5 16 17 18 11 12 11 12 1 4 1 4 2 5 2 5 8 1 3 2 -179.6358 0.276 -60.5889 179.662 59.9293 -179.6108 0.3274 -59.8555 -179.6735 60.4994 -110.7877 110.1034 69.2053 -69.9036 -0.1084 179.966 179.8972 -0.0284 -0.0157 -179.9637 179.9784 0.0304 0.0028 -179.9033 0.0164 -179.9643 -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 0 168.19959999999992 AuxInfo=1/0/N:9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,6.2,7.2/rA:18SSNN2N2NC3C3CCHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s1;s2;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.489826 0.000000 2.759695 2.757756 0.000000 2.795194 3.890855 2.245505 0.000000 3.901053 2.789408 2.250531 1.344589 0.000000 3.156410 3.272834 1.399902 3.592275 3.622227 0.000000 1.728461 3.904045 1.404992 1.367445 2.211735 2.482386 0.000000 3.918965 1.722384 1.423516 2.202390 1.355006 2.563517 2.244733 0.000000 1.801836 6.606274 4.104019 3.036652 4.373738 4.831926 2.740957 4.901848 0.000000 6.444185 1.803939 3.911329 4.501457 3.304068 4.562335 4.816719 2.749541 7.370568 0.000000 3.755472 3.315942 2.004260 4.128262 4.038643 1.031245 3.103038 2.912278 5.386221 4.872429 0.000000 3.942072 3.120474 2.002131 4.168563 3.999388 1.031250 3.194352 2.817980 5.607254 4.177849 1.662727 0.000000 2.437024 6.621723 4.316627 3.010463 4.284074 5.162025 2.982901 4.938218 1.098800 7.482410 5.555965 6.023035 0.000000 2.381948 7.602517 4.999798 4.125840 5.459383 5.536634 3.702507 5.918402 1.097284 8.392341 6.075404 6.309314 1.786124 0.000000 2.437304 6.633957 4.325327 2.893588 4.208612 5.214329 2.945371 4.920234 1.099839 7.133174 5.890620 5.858824 1.769088 1.785739 0.000000 6.291049 2.440869 3.928514 4.615117 3.619465 4.463698 4.794687 3.042124 7.275673 1.095690 4.958828 3.922102 7.545331 8.242111 6.970465 0.000000 7.468996 2.384414 4.850162 5.553959 4.313304 5.347019 5.847888 3.705173 8.441036 1.098286 5.530705 4.877552 8.522829 9.463159 8.225559 1.784316 0.000000 6.537402 2.431836 4.223231 4.235999 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74102 1.22739 0.97721 1.00759 1.09210 0.78966 1.78896 1.79833 1.81010 0.21180 0.21024 0.20886 0.58766 0.70859 0.85209 0.23149 0.52490 0.87766 0.74099 1.22744 0.97661 1.00836 1.07954 0.79639 1.78972 1.80408 1.80446 0.21183 0.20963 0.20982 0.59570 0.77830 0.77949 0.25010 0.70343 0.74240 1.15924 0.83106 0.83462 0.67270 0.99259 0.91807 1.14832 0.08393 0.14227 0.40634 1.15995 0.83007 0.90184 0.79407 0.91344 1.04468 0.90847 0.04041 0.20027 0.28309 1.15998 0.83005 0.90739 0.78010 0.88303 1.08462 0.89192 -0.00082 0.22359 0.27664 1.15944 0.83095 0.85557 0.78991 1.20647 0.81484 1.00842 0.45966 0.13954 0.22092 1.17435 0.81415 0.78146 0.44041 0.86289 0.85483 0.86891 -0.00591 0.12079 0.24019 1.17430 0.81414 0.77060 0.46614 0.87020 0.84139 0.89086 0.00188 0.17201 0.25199 1.17418 0.81437 0.72560 0.81670 0.89707 0.87241 0.97104 0.18602 0.14210 0.26269 1.17419 0.81438 0.72515 0.81340 0.91636 0.91537 0.90378 0.19996 0.20450 0.18991 0.49645 0.19461 0.49494 0.19862 0.50542 0.21047 0.50610 0.24340 0.50412 0.20624 0.50919 0.22476 0.50636 0.23383 0.50311 0.19604 -1.1960 -2.8516 1.4216 3.4034 -58.4260 -76.9724 -74.7699 4.8154 -5.4828 3.8677 11.6301 -6.9163 -4.7138 4.8154 -5.4828 3.8677 13.3007 -19.0308 10.1671 -11.2525 28.3983 17.4130 1.1019 -1.3375 3.4055 1.4183 -2121.6527 -513.2068 -164.2739 7.6952 -87.7458 32.2865 36.8842 -75.6852 17.7981 -512.4030 -462.1093 -109.4676 9.6235 -25.6846 10.6954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.19959999999992 AuxInfo=1/0/N:9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,6.2,7.2/rA:18SSNN2N2NC3C3CCHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s1;s2;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.584858 0.000000 2.798479 2.801206 0.000000 2.829288 4.018650 2.259949 0.000000 4.015990 2.834576 2.262032 1.453758 0.000000 3.178808 3.256950 1.396003 3.600466 3.620443 0.000000 1.796726 3.962100 1.402723 1.345420 2.248724 2.488794 0.000000 3.960624 1.801580 1.406891 2.244898 1.342296 2.533617 2.230226 0.000000 1.888265 6.687800 4.130066 2.968404 4.418216 4.888380 2.762487 4.903967 0.000000 6.700932 1.886871 4.142298 4.439454 2.990350 4.961183 4.921627 2.773791 7.386380 0.000000 3.780090 3.354431 2.045603 4.186363 4.092966 1.022461 3.142937 2.949199 5.487777 5.109221 0.000000 3.771262 3.363886 2.046084 4.185262 4.095629 1.022489 3.139614 2.953687 5.476779 5.121704 1.741346 0.000000 2.481943 6.654681 4.285314 2.842604 4.242346 5.178010 2.928435 4.876018 1.098618 7.191816 5.638344 5.900174 0.000000 2.425344 7.683170 5.026522 4.062029 5.507367 5.597431 3.723043 5.921902 1.100560 8.462839 6.167048 6.152907 1.814710 0.000000 2.481444 6.642284 4.275825 2.835502 4.232252 5.169325 2.921583 4.864761 1.098616 7.182341 5.900214 5.618888 1.798161 1.814732 0.000000 6.659064 2.476296 4.289460 4.253260 2.852013 5.237349 4.885025 2.928356 7.181441 1.098456 5.581390 5.306597 7.060255 8.264210 6.819691 0.000000 7.693263 2.425389 5.036050 5.527283 4.083148 5.674998 5.936618 3.733852 8.461333 1.100253 5.727706 5.739384 8.274778 9.530518 8.263390 1.815895 0.000000 6.663730 2.476716 4.292024 4.264001 2.865814 5.235372 4.890922 2.934948 7.192474 1.098518 5.290380 5.591348 6.839641 8.275818 7.064892 1.799553 1.815899 0.000000 2.4467008 0.5218979 0.4336823 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 17252 LenC2= 3262 LenP2D= 10665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.45D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1171.42262210408 -1171.36439908148 0.058223022600 -1171.54987107562 -0.185471994145 -1171.55707268195 -0.007201606325 -1171.61437470923 -0.057302027285 -1171.61454136714 -0.000166657909 -1171.61473799292 -0.000196625779 -1171.61474971113 -0.000011718211 -1171.61475049322 -0.000000782084 -1171.61488443198 -0.000133938766 -1171.61488455027 -0.000000118289 -1171.61488448814 0.000000062132 -1171.61488457963 -0.000000091494 -1171.61488458265 -0.000000003020 -1171.61488458297 -0.000000000319 -1171.61488458298 -0.000000000005 -1171.61488458298 0.000000000002 -1171.61488458 17 1.168465481109e+03 -4.172156931056e+03 1.129837224918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.70538250e-01 -1.12189806e+00 5.59303377e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.012223739 -0.038252133 0.010852193 -0.020570338 -0.029852485 -0.023540906 0.009308145 0.019317770 -0.002793535 0.055658777 -0.003374578 0.010283305 -0.051534751 0.000198582 -0.009001211 -0.011308416 -0.010775174 -0.001846904 -0.033020547 0.012265242 -0.006482013 0.033461139 0.007315569 0.005560322 0.012393255 0.030185066 -0.005673226 -0.014130482 0.024572713 0.019326506 0.005608067 -0.001321095 -0.002447945 0.002652649 0.001094139 0.005312663 -0.001064846 -0.001047488 -0.002013677 0.000973285 -0.004194302 0.001239893 -0.001547670 -0.000610961 0.001480595 0.001235682 -0.002366504 0.003555912 -0.001561525 -0.002142362 -0.001614275 0.001223837 -0.001011998 -0.002197698 0.055658777 0.016761055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1171.63320579981 -1171.63329509731 -0.000089297504 -1171.63329564722 -0.000000549907 -1171.63329592319 -0.000000275964 -1171.63336196532 -0.000066042136 -1171.63336201395 -0.000000048629 -1171.63336178926 0.000000224687 -1171.63336213991 -0.000000350642 -1171.63336215088 -0.000000010978 -1171.63336215100 -0.000000000113 -1171.63336215105 -0.000000000050 -1171.63336215104 0.000000000005 -1171.63336215 12 1.167899328959e+03 -4.151566318590e+03 1.120051460454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 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 -88.114560 -88.105930 -14.101584 -14.050327 -14.016677 -14.014441 -9.987395 -9.985053 -9.930877 -9.921791 -7.715610 -7.706704 -5.739184 -5.733748 -5.730283 -5.724818 -5.724453 -5.715550 -0.994658 -0.904640 -0.785706 -0.761917 -0.733638 -0.698949 -0.623308 -0.611500 -0.556149 -0.543058 -0.508671 -0.488063 -0.415949 -0.408144 -0.404838 -0.386994 -0.376723 -0.374263 -0.355452 -0.320148 -0.309896 -0.285359 -0.261621 -0.256523 -0.250367 -0.224257 -0.205443 -0.186772 -0.022815 -0.020943 -0.009228 -0.005271 0.007862 0.023475 0.036433 0.098642 0.114579 0.122472 0.125294 0.132043 0.158899 0.165519 0.166853 0.185723 0.213842 0.219793 0.240098 0.244998 0.248830 0.262341 0.273170 0.280772 0.299073 0.323112 0.341925 0.353643 0.360469 0.364661 0.407685 0.448546 0.467860 0.471234 0.475812 0.512329 0.514761 0.518067 0.559925 0.574028 0.574457 0.578585 0.600399 0.620744 0.630204 0.667851 0.671119 0.727014 0.759496 0.787299 0.819537 0.887610 0.896240 0.906496 0.924417 0.942393 0.974036 0.995005 1.060470 1.074780 1.081470 1.092917 1.144130 1.187329 1.213372 1.326300 1.382577 1.510209 5.101609 5.111479 5.115199 5.127310 5.162505 5.191706 7.345804 7.500708 22.440282 22.444892 22.535004 22.547001 31.367584 31.430686 31.492877 31.537192 191.587118 191.772662 121.096164 121.096160 22.046460 22.050160 22.047779 22.047774 15.953906 15.954141 15.956448 15.956413 18.392733 18.393107 17.452420 17.460827 17.452883 17.461281 17.473789 17.474051 1.872213 2.006381 1.984273 2.163375 1.970585 2.065983 1.741365 1.687121 1.875131 1.924524 1.320446 1.881257 1.577289 1.410067 1.209967 1.026725 1.066367 1.237090 1.509990 1.874789 1.861610 1.436322 1.771440 1.928339 1.850363 1.878695 2.130762 1.920701 2.002060 1.926308 2.036435 2.143378 2.494336 2.497927 1.980699 2.244811 1.423215 1.385219 1.374216 1.946000 0.924412 0.944599 1.282282 1.737781 1.496299 1.387170 1.273914 1.646588 1.315227 1.467688 1.653557 1.373315 1.400159 2.631566 2.004687 2.314826 1.540131 1.912141 2.410549 2.563846 2.517015 2.558570 1.958815 2.480881 2.521069 2.567088 2.502566 2.376933 2.289007 2.274600 2.226681 2.604518 2.203283 2.649642 2.188536 2.531580 2.224694 2.436359 2.647933 3.146879 3.125205 2.892040 2.745203 2.957599 2.842578 2.966297 2.521742 2.528591 2.676548 2.687418 2.836663 2.675533 3.387959 3.954864 4.102915 3.994764 13.839005 13.885516 13.837782 13.881917 13.887951 13.882150 29.726256 29.828191 57.397734 57.406487 57.392668 57.392544 80.089978 80.054685 80.089485 80.047324 495.149561 495.353898 1.167899328959D+03 PT774.300S 2017-11-20T19:00:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N N N N C C C C H H H H H H H H 0.354348 0.291704 -0.189125 -0.076279 -0.036499 -0.485716 -0.152077 -0.253506 -0.862180 -0.857002 0.308943 0.306442 0.284117 0.250494 0.289639 0.266044 0.259806 0.300846 0.00000 -14.01444 -9.98740 -9.98505 -9.93088 -9.92179 -7.71561 -7.70670 -5.73918 -5.73375 -5.73028 -5.72482 -5.72445 -5.71555 -0.99466 -0.90464 -0.78571 -0.76192 -0.73364 -0.69895 -0.62331 -0.61150 -0.55615 -0.54306 -0.50867 -0.48806 -0.41595 -0.40814 -0.40484 -0.38699 -0.37672 -0.37426 -0.35545 -0.32015 -0.30990 -0.28536 -0.26162 -0.25652 -0.25037 -0.22426 -0.20544 -0.18677 -0.02281 -0.02094 -0.00923 -0.00527 0.00786 0.02348 0.03643 0.09864 0.11458 0.12247 0.12529 0.13204 0.15890 0.16552 0.16685 0.18572 0.21384 0.21979 0.24010 0.24500 0.24883 0.26234 0.27317 0.28077 0.29907 0.32311 0.34193 0.35364 0.36047 0.36466 0.40769 0.44855 0.46786 0.47123 0.47581 0.51233 0.51476 0.51807 0.55993 0.57403 0.57446 0.57858 0.60040 0.62074 0.63020 0.66785 0.67112 0.72701 0.75950 0.78730 0.81954 0.88761 0.89624 0.90650 0.92442 0.94239 0.97404 0.99500 1.06047 1.07478 1.08147 1.09292 1.14413 1.18733 1.21337 1.32630 1.38258 1.51021 5.10161 5.11148 5.11520 5.12731 5.16250 5.19171 7.34580 7.50071 22.44028 22.44489 22.53500 22.54700 31.36758 31.43069 31.49288 31.53719 191.58712 191.77266 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 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|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 -88.11456 -88.10593 -14.10158 -14.05033 -14.01668 -14.01444 -9.98740 -9.98505 -9.93088 -9.92179 -7.71561 -7.70670 -5.73918 -5.73375 -5.73028 -5.72482 -5.72445 -5.71555 -0.99466 -0.90464 -0.78571 -0.76192 -0.73364 -0.69895 -0.62331 -0.61150 -0.55615 -0.54306 -0.50867 -0.48806 -0.41595 -0.40814 -0.40484 -0.38699 -0.37672 -0.37426 -0.35545 -0.32015 -0.30990 -0.28536 -0.26162 -0.25652 -0.25037 -0.22426 -0.20544 -0.18677 -0.02281 -0.02094 -0.00923 -0.00527 0.00786 0.02348 0.03643 0.09864 0.11458 0.12247 0.12529 0.13204 0.15890 0.16552 0.16685 0.18572 0.21384 0.21979 0.24010 0.24500 0.24883 0.26234 0.27317 0.28077 0.29907 0.32311 0.34193 0.35364 0.36047 0.36466 0.40769 0.44855 0.46786 0.47123 0.47581 0.51233 0.51476 0.51807 0.55993 0.57403 0.57446 0.57858 0.60040 0.62074 0.63020 0.66785 0.67112 0.72701 0.75950 0.78730 0.81954 0.88761 0.89624 0.90650 0.92442 0.94239 0.97404 0.99500 1.06047 1.07478 1.08147 1.09292 1.14413 1.18733 1.21337 1.32630 1.38258 1.51021 5.10161 5.11148 5.11520 5.12731 5.16250 5.19171 7.34580 7.50071 22.44028 22.44489 22.53500 22.54700 31.36758 31.43069 31.49288 31.53719 191.58712 191.77266 -0.00004 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.11461 0.00000 0.00000 -0.00052 0.00184 0.00000 0.00000 0.00147 -0.00032 -0.01091 -0.00496 0.01644 0.01465 0.00486 -0.01161 -0.00435 -0.01164 0.00006 0.00894 -0.00259 -0.00613 0.00013 0.00001 -0.00001 0.00118 -0.00220 0.00290 -0.01128 0.00004 0.00013 -0.00285 -0.00212 0.00002 0.00010 -0.00001 -0.00013 -0.00294 -0.00446 0.00010 -0.00554 0.01340 -0.00282 -0.00021 0.00186 0.00136 -0.00008 -0.00380 0.00001 -0.00009 -0.00068 -0.00105 -0.00056 -0.00266 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74107 1.22731 0.97823 1.00721 1.09403 0.82573 1.78783 1.79540 1.81152 0.21238 0.21115 0.20906 0.56620 0.66374 0.86461 0.27986 0.51364 0.93787 0.74105 1.22735 0.97783 1.00766 1.08680 0.82599 1.78817 1.79555 1.81161 0.21230 0.21127 0.20921 0.57106 0.66371 0.86394 0.29200 0.53790 0.95249 1.15919 0.83110 0.83068 0.67024 0.97831 0.90537 1.18979 0.05586 0.12887 0.41400 1.16011 0.82993 0.90956 0.83048 0.84907 1.04836 0.91126 0.05755 0.19830 0.30992 1.16011 0.82994 0.90961 0.82493 0.84774 1.05454 0.90767 0.05005 0.20726 0.30881 1.15919 0.83135 0.83009 0.74110 1.28515 0.81480 0.98986 0.55532 0.13821 0.19962 1.17441 0.81413 0.77842 0.44367 0.84992 0.85666 0.85327 -0.00082 0.09718 0.24794 1.17439 0.81413 0.77650 0.44487 0.84693 0.85548 0.86225 -0.00431 0.10542 0.25288 1.17429 0.81434 0.72771 0.81908 0.90133 0.81580 0.97173 0.19891 0.13425 0.26272 1.17429 0.81433 0.72957 0.81865 0.90633 0.80552 0.97448 0.19615 0.12842 0.25912 0.49219 0.18408 0.49219 0.18406 0.50499 0.20767 0.50632 0.25381 0.50494 0.20762 0.50451 0.20401 0.50601 0.25207 0.50460 0.20460 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N N N N C C C C H H H H H H H H 0.273160 0.224140 -0.163421 -0.104540 -0.100643 -0.544695 -0.114767 -0.128537 -0.820155 -0.806869 0.323737 0.323744 0.287339 0.239867 0.287442 0.291481 0.241917 0.290798 0.00000 -4.97924420e-01 -1.06590393e+00 -5.56254435e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2656 -2.7093 -0.1414 2.9936 -60.0572 -73.6819 -73.8165 2.7841 -0.3845 -0.4409 9.1280 -4.4967 -4.6313 2.7841 -0.3845 -0.4409 3.5516 -5.8783 -24.1742 -9.7178 44.2860 -3.6915 0.6129 6.6331 -9.4433 -1.9954 -2207.8127 -556.6160 -109.9286 -4.0676 32.5705 38.4456 -21.7765 53.4069 -13.1052 -542.6460 -468.9320 -101.2030 0.1696 18.5611 5.3742 0 -1171.6333622 7.354E-9 7.181E-5 6.7864548,-3.343181,-3.4432738,2.0698739,-0.2858321,-0.327807 C01 [X(C4H8N4S2)] -0.4979244 -1.0659039 -0.0556254 @ -0.000160904 -0.000049741 0.000002033 0.000095578 -0.000090129 0.000000436 -0.000131015 -0.000035298 0.000047623 -0.000086795 -0.000000053 0.000059569 0.000080072 0.000031702 -0.000018485 0.000091162 0.000115346 -0.000000029 0.000234757 0.000004215 -0.000077119 -0.000060899 -0.000088893 -0.000024620 0.000112509 0.000162093 0.000004239 -0.000112580 0.000171584 0.000018580 -0.000048132 -0.000035887 -0.000019131 -0.000035485 -0.000047676 0.000001992 -0.000022802 -0.000025500 0.000000096 -0.000023279 -0.000024318 -0.000005999 -0.000014000 -0.000022938 -0.000006228 0.000032182 -0.000004798 -0.000016089 0.000013124 -0.000045290 -0.000003256 0.000036506 -0.000014419 0.000036389 168.19959999999992 AuxInfo=1/0/N:9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,6.2,7.2/rA:18SSNN2N2NC3C3CCHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s1;s2;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210705 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8N4S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.19959999999992 0 1 AuxInfo=1/0/N:9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,6.2,7.2/rA:18SSNN2N2NC3C3CCHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s1;s2;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30173.inp" -scrdir="/scratch/" chk=000210705-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 000210705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 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 (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| 0.000265 0.000082 0.016053 0.006879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.508420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.9821332880 132 296 132 46 46 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.19959999999992 AuxInfo=1/0/N:9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,6.2,7.2/rA:18SSNN2N2NC3C3CCHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s1;s2;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.584859 0.000000 2.798480 2.801206 0.000000 2.829289 4.018650 2.259949 0.000000 4.015991 2.834576 2.262032 1.453758 0.000000 3.178808 3.256950 1.396003 3.600466 3.620443 0.000000 1.796726 3.962100 1.402723 1.345420 2.248725 2.488795 0.000000 3.960625 1.801579 1.406891 2.244898 1.342297 2.533617 2.230226 0.000000 1.888265 6.687800 4.130066 2.968404 4.418216 4.888380 2.762487 4.903967 0.000000 6.700932 1.886871 4.142298 4.439453 2.990350 4.961183 4.921628 2.773791 7.386381 0.000000 3.780090 3.354432 2.045604 4.186363 4.092967 1.022461 3.142937 2.949199 5.487778 5.109222 0.000000 3.771262 3.363886 2.046084 4.185263 4.095629 1.022489 3.139615 2.953686 5.476780 5.121704 1.741346 0.000000 2.481943 6.654681 4.285314 2.842604 4.242346 5.178010 2.928435 4.876018 1.098618 7.191816 5.638344 5.900174 0.000000 2.425344 7.683171 5.026522 4.062029 5.507367 5.597431 3.723043 5.921902 1.100560 8.462839 6.167048 6.152907 1.814710 0.000000 2.481444 6.642284 4.275825 2.835502 4.232253 5.169325 2.921582 4.864761 1.098617 7.182340 5.900214 5.618888 1.798161 1.814732 0.000000 6.659063 2.476295 4.289459 4.253259 2.852012 5.237348 4.885024 2.928355 7.181441 1.098455 5.581390 5.306597 7.060254 8.264210 6.819690 0.000000 7.693263 2.425388 5.036050 5.527283 4.083147 5.674998 5.936618 3.733851 8.461333 1.100253 5.727706 5.739383 8.274778 9.530517 8.263390 1.815895 0.000000 6.663730 2.476715 4.292024 4.264001 2.865813 5.235371 4.890922 2.934947 7.192474 1.098518 5.290379 5.591348 6.839641 8.275818 7.064891 1.799553 1.815900 0.000000 C4H8N4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.19959999999992 AuxInfo=1/0/N:9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,6.2,7.2/rA:18SSNN2N2NC3C3CCHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s1;s2;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 2.4467006 0.5218979 0.4336822 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= 3570 NPrTT= 17252 LenC2= 3262 LenP2D= 10665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.45D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1171.42664002566 -1171.31728333673 0.109356688928 -1171.56911290226 -0.251829565532 -1171.58095275470 -0.011839852437 -1171.63225983271 -0.051307078008 -1171.63322453598 -0.000964703271 -1171.63331535701 -0.000090821030 -1171.63332300565 -0.000007648649 -1171.63334258608 -0.000019580425 -1171.63334199402 0.000000592055 -1171.63334279602 -0.000000801995 -1171.63334286330 -0.000000067285 -1171.63334291156 -0.000000048258 -1171.63334291441 -0.000000002846 -1171.63334291483 -0.000000000424 -1171.63334291482 0.000000000013 -1171.63334291482 -0.000000000001 -1171.63334291 17 1.167899466350e+03 -4.151566585170e+03 1.120051642617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.94D-15 1.75D-09 XBig12= 2.37D+02 9.38D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.94D-15 1.75D-09 XBig12= 1.61D+02 4.69D+00. 54 vectors produced by pass 2 Test12= 6.94D-15 1.75D-09 XBig12= 1.08D+00 1.64D-01. 54 vectors produced by pass 3 Test12= 6.94D-15 1.75D-09 XBig12= 7.71D-04 4.47D-03. 41 vectors produced by pass 4 Test12= 6.94D-15 1.75D-09 XBig12= 1.73D-07 7.43D-05. 9 vectors produced by pass 5 Test12= 6.94D-15 1.75D-09 XBig12= 2.32D-11 6.15D-07. 2 vectors produced by pass 6 Test12= 6.94D-15 1.75D-09 XBig12= 3.11D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.596 -0.700 102.692 -0.042 -0.028 52.944 254.661 -0.835 222.418 0.018 -0.055 80.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT446.900S 2017-11-20T19:02:18.000+01:00 -88.11455 -88.10593 -14.10158 -14.05033 -14.01668 -14.01444 -9.98739 -9.98505 -9.93087 -9.92179 -7.71560 -7.70670 -5.73917 -5.73374 -5.73028 -5.72482 -5.72444 -5.71555 -0.99466 -0.90464 -0.78570 -0.76192 -0.73364 -0.69895 -0.62331 -0.61150 -0.55615 -0.54306 -0.50867 -0.48806 -0.41595 -0.40814 -0.40483 -0.38699 -0.37672 -0.37426 -0.35545 -0.32014 -0.30989 -0.28536 -0.26162 -0.25652 -0.25037 -0.22425 -0.20544 -0.18677 -0.02281 -0.02094 -0.00923 -0.00527 0.00787 0.02348 0.03643 0.09864 0.11458 0.12247 0.12529 0.13204 0.15890 0.16552 0.16686 0.18572 0.21385 0.21982 0.24010 0.24500 0.24883 0.26234 0.27318 0.28079 0.29908 0.32311 0.34193 0.35363 0.36049 0.36468 0.40771 0.44857 0.46787 0.47125 0.47581 0.51234 0.51477 0.51807 0.55993 0.57404 0.57446 0.57859 0.60040 0.62076 0.63020 0.66786 0.67115 0.72701 0.75950 0.78730 0.81955 0.88761 0.89624 0.90651 0.92442 0.94241 0.97405 0.99501 1.06047 1.07478 1.08147 1.09292 1.14414 1.18733 1.21338 1.32629 1.38256 1.51021 5.10163 5.11150 5.11522 5.12732 5.16252 5.19172 7.34582 7.50072 22.44029 22.44489 22.53500 22.54699 31.36758 31.43069 31.49288 31.53719 191.58713 191.77267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N N N N C C C C H H H H H H H H 0.273137 0.224038 -0.163380 -0.104547 -0.100656 -0.544699 -0.114793 -0.128408 -0.820134 -0.806852 0.323740 0.323736 0.287339 0.239866 0.287435 0.291473 0.241915 0.290789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S N N N N C C C C 0.273137 0.224038 -0.163380 -0.104547 -0.100656 0.102777 -0.114793 -0.128408 -0.005493 0.017326 0.00000 -4.83569584e-01 1.07389677e+00 -3.79017394e-03 1.61595873e+02 -7.00252374e-01 1.02691875e+02 -4.16309081e-02 -2.76782918e-02 5.29440201e+01 -11.4821 -3.6316 -0.0016 0.0017 0.0022 6.8049 44.9752 59.3703 99.0921 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 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 44.9655 59.3066 99.0895 115.0528 116.4336 131.3475 176.4251 233.4036 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