Gaussian 09 GINC-KIMIK2035 CBGUSER 000092463 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 94.11449999999999 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.2,6.1/rA:11S1N2CCCC2HHHHH/rB:;s2;s3;s3s4;s1s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19695.inp" -scrdir="/scratch/" chk=000092463.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092463 1 2 3 4 5 6 7 8 9 10 11 32 14 12 12 12 12 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 3 4 4 4 5 5 6 3 6 4 5 7 5 8 9 10 11 1.5929 1.4562 1.1823 1.5005 1.5007 1.0863 1.5006 1.0831 1.0831 1.0832 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 5 3 3 5 5 8 3 3 4 4 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 4 5 7 7 7 8 9 8 9 9 10 11 10 11 11 115.1709 117.8071 117.802 115.9824 115.9921 117.6675 118.5455 117.8057 117.7259 117.7219 114.4615 117.7011 118.8693 117.784 117.5698 114.3855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A17 A18 1 1 6 6 2 2 10 10 -1 -2 180.2534 estimate D2E/DX2|estimate D2E/DX2 180.115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 6 6 6 2 2 7 7 2 2 7 7 8 8 9 9 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 4 5 7 8 9 8 9 10 11 10 11 10 11 10 11 -154.4236 -85.5826 61.6561 0.4128 -144.6517 144.3297 -0.7348 144.5256 -0.7565 -2.1587 -147.4409 -143.7336 -0.4552 -0.1575 143.1209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 100 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 11 11 11 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= 1275 NPrTT= 6245 LenC2= 1220 LenP2D= 4571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 4.09D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.01390 0.02106 0.02868 0.03109 0.03336 0.03471 0.03927 0.04123 0.09565 0.10600 0.11571 0.12033 0.15672 0.17389 0.17671 0.27968 0.28950 0.32011 0.35380 0.35601 0.35616 0.35630 0.36185 0.46991 0.52570 1.22592 RFO step: Lambda=-4.62706932D-06. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000935 0.000223 0.001155 0.000399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354901e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 3 4 4 4 5 5 6 3 6 4 5 7 5 8 9 10 11 1.6353 1.3964 1.2053 1.5436 1.5421 1.0958 1.5328 1.093 1.0934 1.0935 1.0933 -DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 2 2 2 4 5 3 3 5 5 8 3 3 4 4 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 4 5 7 7 7 8 9 8 9 9 10 11 10 11 11 179.9522 120.4863 120.4605 113.459 116.3182 116.4275 117.162 117.0024 117.8548 118.9881 114.8393 117.2828 117.0423 119.1607 117.7306 114.6796 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003 A17 1 6 2 10 -1 179.8984 -DE/DX|=|0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 6 6 6 2 2 7 7 2 2 7 7 8 8 9 2 2 2 3 3 3 3 3 3 3 3 4 4 4 3 3 3 4 4 4 4 5 5 5 5 5 5 5 4 5 7 8 9 8 9 10 11 10 11 10 11 10 179.8467 -109.7638 35.1285 1.5328 -140.7809 145.2956 2.9819 140.617 -1.6385 -3.2865 -145.542 -146.4075 0.054 0.3085 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.2,6.1/rA:11S1N2CCCC2HHHHH/rB:;s2;s3;s3s4;s1s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 2.775241 0.000000 3.644192 1.456206 0.000000 5.023853 2.531952 1.500527 0.000000 4.326719 2.532007 1.500670 1.500596 0.000000 1.592907 1.182342 2.232272 3.541110 3.123893 0.000000 3.827512 2.164892 1.086344 2.204652 2.223989 2.652487 0.000000 5.372005 2.718345 2.231133 1.083106 2.221988 3.827367 3.096639 0.000000 5.865299 3.435063 2.222831 1.083110 2.221946 4.419464 2.481958 1.821479 0.000000 4.846000 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0.00806 0.01394 -0.00002 0.00000 -0.00014 -0.00023 -0.00040 -0.00025 -0.00029 0.00001 -0.00001 -0.00001 0.00750 0.04757 0.01413 0.07076 -0.12267 0.02736 -0.14247 0.07366 -0.02894 0.12227 -0.00546 -0.17316 -0.00220 0.07508 -0.05161 0.02812 0.02419 0.02719 0.01916 -0.01415 -0.02365 -0.02293 -0.04703 0.08062 0.05377 -0.06514 -0.08341 0.01664 0.00737 -0.00315 0.07889 -0.00030 0.00608 -0.09202 -0.01136 -0.10141 0.09042 -0.05262 0.05764 0.04458 0.08739 -0.01323 -0.05145 0.03042 0.13122 -0.03608 -0.16218 0.10570 -0.00086 -0.12933 -0.00284 -0.26297 -0.80188 0.44832 -0.91111 -0.35857 0.61968 -0.11827 0.00131 0.00143 0.00145 0.02545 0.02800 -0.00576 -0.00948 -0.00789 -0.00188 0.00466 0.00016 0.00052 0.00265 0.00022 0.00297 0.00034 0.00235 -0.00026 -0.00007 0.00006 0.02216 -0.00551 -0.01410 0.04268 -0.03999 0.00849 -0.06709 0.03400 -0.02806 0.03210 -0.02833 -0.10760 -0.00355 0.08006 -0.07718 0.07057 0.06798 0.18186 0.14700 -0.30347 -0.02162 -0.46219 -0.75392 0.71859 0.61171 -0.25607 -1.28168 0.22520 -0.17051 -0.20184 0.42999 -0.27113 0.67838 -2.24935 1.17055 -0.29800 0.32132 -0.43684 -0.09594 0.52967 0.13017 0.54005 -0.22996 -0.27766 0.60121 0.15826 -1.77089 0.08180 0.29247 0.93969 -0.11428 1.08110 1.37176 -1.28734 1.48764 1.02148 -2.20897 0.27936 0.01715 -0.00340 0.00621 -0.16955 -0.11811 -0.05280 0.06690 0.08847 0.00143 -0.03392 -0.00002 0.00004 0.00004 -0.00021 -0.00034 -0.00025 -0.00024 -0.00003 -0.00003 -0.00005 0.01135 0.04550 0.01086 0.06501 -0.12260 -0.10352 -0.07992 -0.06123 0.09202 -0.08829 -0.07107 0.18721 -0.01476 0.06416 -0.01547 0.00514 -0.02267 0.00062 -0.05083 -0.03471 0.05642 0.00067 -0.04253 -0.08682 0.02039 -0.04544 -0.05541 0.05728 0.10281 0.04880 -0.06895 0.05030 0.03435 0.05680 0.00413 0.00794 0.03851 0.03277 0.08007 0.02193 0.10459 -0.03408 -0.06002 0.06626 0.09278 -0.13838 -0.00917 0.11496 -0.06304 -0.19302 0.09267 -0.31470 -0.35736 -1.00067 -0.52497 0.06753 -0.87412 -0.07295 0.00478 0.00691 0.00480 0.02191 0.02391 -0.01125 -0.00869 -0.00543 -0.00302 0.00407 0.00002 -0.00054 -0.00155 0.00003 0.00227 0.00021 0.00021 0.00018 0.00004 0.00014 -0.02441 0.01605 0.01687 -0.00393 -0.04861 -0.04659 -0.06166 -0.02354 0.06339 -0.00924 -0.04441 0.11041 -0.01563 0.04640 0.02582 -0.00665 -0.10736 -0.01089 -0.18579 -0.43750 0.53519 -0.00865 -0.66235 -0.44715 0.78962 -0.06478 -0.86127 1.19507 1.07055 0.71932 -0.50766 0.82888 -0.27067 1.74634 -1.13775 0.05046 -0.09417 0.73709 0.63151 -0.08604 0.44775 -0.57180 0.14148 0.44413 -0.27246 -0.53277 1.10537 0.33329 -0.49739 0.63998 -0.15115 1.28307 0.46522 2.05380 0.31395 -0.36259 2.45141 0.07369 -0.01459 -0.01855 -0.01372 -0.02453 -0.03609 0.07169 0.06484 0.05779 0.01099 -0.00480 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74106 1.22733 0.97772 1.00865 1.09182 0.81984 1.79295 1.79983 1.80333 0.21275 0.21109 0.21030 0.61841 0.71143 0.75858 0.36756 0.67690 0.79535 1.15952 0.83057 0.87929 0.62845 0.97212 1.03502 1.00807 -0.11258 0.23677 0.24519 1.17420 0.81437 0.74295 0.49037 0.81917 0.91131 0.91764 0.01242 0.11207 0.19071 1.17416 0.81440 0.73629 0.57287 0.87698 0.89124 0.94659 0.11386 0.12830 0.24395 1.17417 0.81442 0.73804 0.56399 0.90613 0.86112 0.94306 0.17026 0.09324 0.23137 1.17458 0.81378 0.82139 0.50968 0.97638 0.80470 0.78495 0.05843 0.23022 0.22119 0.51842 0.20479 0.51442 0.22768 0.51759 0.24211 0.51658 0.23471 0.51426 0.22714 -2.3707 -0.6788 0.7559 2.5792 -44.7806 -43.8618 -40.9084 0.6590 -0.8922 -0.0519 -1.5970 -0.6782 2.2752 0.6590 -0.8922 -0.0519 -59.1647 9.8018 -1.1701 -17.6405 6.1268 1.5053 -19.7363 3.9692 -0.7073 0.9363 -1033.0548 -144.0432 -72.8953 12.3420 -14.5773 29.8704 -1.1086 -4.4052 1.2702 -191.7179 -183.2844 -35.6462 -7.3198 -0.0593 8.5895 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.2,6.1/rA:11S1N2CCCC2HHHHH/rB:;s2;s3;s3s4;s1s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 2.840599 0.000000 4.237037 1.396440 0.000000 5.194273 2.553425 1.543618 0.000000 5.191459 2.551769 1.542111 1.532813 0.000000 1.635340 1.205260 2.601699 3.637196 3.635338 0.000000 4.779921 2.090251 1.095798 2.254639 2.254564 3.199661 0.000000 4.976727 2.760876 2.262280 1.093023 2.260490 3.595042 3.142276 0.000000 6.112173 3.430491 2.260761 1.093441 2.273685 4.544510 2.526425 1.842396 0.000000 6.109620 3.430893 2.262666 2.275642 1.093463 4.543928 2.531675 3.165497 2.595532 0.000000 4.970154 2.756860 2.259721 2.259259 1.093262 3.590276 3.141947 2.552220 3.164165 1.840973 0.000000 13.9988452 1.0931578 1.0804278 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= 76 76 76 76 76 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6245 LenC2= 1211 LenP2D= 4508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.67D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 76 76 76 76 76 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -607.685593964367 -607.608108622365 0.077485342002 -607.749169717309 -0.141061094944 -607.790153026629 -0.040983309320 -607.799318618554 -0.009165591925 -607.799436465400 -0.000117846846 -607.799568395505 -0.000131930106 -607.799574309467 -0.000005913961 -607.799574755973 -0.000000446506 -607.799629666969 -0.000054910996 -607.799629679949 -0.000000012980 -607.799629581710 0.000000098239 -607.799629733981 -0.000000152271 -607.799629735137 -0.000000001157 -607.799629735314 -0.000000000176 -607.799629735317 -0.000000000003 -607.799629735317 0.000000000000 -607.799629735 17 6.062964580589e+02 -1.933647235199e+03 4.696201957172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.32718227e-01 -2.67052547e-01 2.97397799e-01 1 2 3 4 5 6 7 8 9 10 11 16 7 6 6 6 6 1 1 1 1 1 0.021114201 -0.008282151 0.000818971 -0.086855744 0.029997367 0.002280965 -0.016275571 0.018247423 0.001758086 -0.019559461 0.013763369 -0.001143522 -0.003520437 -0.024844496 -0.005471936 0.100342672 -0.027697332 -0.000950709 0.006081007 0.000637943 0.005097052 0.000747743 0.004764489 -0.004634058 -0.005553623 0.002357651 0.004246416 -0.000521191 -0.006930786 0.003414391 0.004000404 -0.002013477 -0.005415655 0.100342672 0.025764946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -607.827890803321 -607.828487850846 -0.000597047525 -607.828487910213 -0.000000059367 -607.828490504536 -0.000002594322 -607.828492339425 -0.000001834890 -607.828507159799 -0.000014820374 -607.828506913978 0.000000245821 -607.828507145304 -0.000000231326 -607.828507212023 -0.000000066719 -607.828507216051 -0.000000004028 -607.828507216191 -0.000000000140 -607.828507216195 -0.000000000004 -607.828507216197 -0.000000000002 -607.828507216 13 6.057745111961e+02 -1.912582745997e+03 4.594562672159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 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 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 -88.070837 -14.045088 -9.996395 -9.984676 -9.928219 -9.928129 -7.672397 -5.696556 -5.685762 -5.685434 -0.895846 -0.807334 -0.707494 -0.640556 -0.565621 -0.508871 -0.467291 -0.398826 -0.385630 -0.379080 -0.358459 -0.346747 -0.293935 -0.290387 -0.212413 -0.204510 -0.025987 -0.025526 0.039062 0.068960 0.072314 0.086097 0.095347 0.110999 0.182333 0.191266 0.203895 0.242132 0.244131 0.251417 0.257113 0.261792 0.263907 0.277263 0.326642 0.363911 0.375835 0.399594 0.403318 0.406562 0.446785 0.514851 0.585690 0.588949 0.644276 0.749412 0.768772 0.838131 0.846653 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0.00745 0.00315 -0.00072 0.04565 -0.05110 -0.04418 -0.07041 0.03244 0.01569 -0.03773 -0.11383 0.02131 0.03883 0.00858 0.01847 -0.01738 0.01967 -0.23478 -0.20539 0.10659 -0.89545 -0.36889 -0.40528 -0.36478 0.52063 1.29247 0.10947 0.92983 0.69859 -0.13524 -0.93957 0.07247 1.94893 0.19806 0.63908 0.17528 0.47374 0.48269 0.10350 1.11937 -0.25693 0.11440 0.41886 -0.08290 -1.13809 -0.14550 0.56948 -0.10910 -1.05423 0.47609 0.94180 -0.92995 1.33789 -0.74892 -2.37166 1.00147 0.04408 -0.00502 0.00039 0.00849 -0.11295 -0.01896 -0.07105 0.05392 -0.06489 0.00246 -0.02229 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74107 1.22733 0.97774 1.00910 1.08937 0.82779 1.78923 1.80372 1.80228 0.21344 0.21054 0.21079 0.57038 0.75933 0.74061 0.31622 0.82356 0.78170 1.15906 0.83123 0.84270 0.47617 1.00972 1.05204 1.06179 -0.26934 0.29737 0.25721 1.17417 0.81457 0.73735 0.45420 0.76945 0.94890 0.93480 0.01608 0.12859 0.18110 1.17426 0.81442 0.73910 0.58958 0.88579 0.86574 0.91984 0.16383 0.10637 0.20501 1.17426 0.81442 0.73908 0.58944 0.89948 0.85275 0.91967 0.18232 0.08832 0.20388 1.17454 0.81435 0.79768 0.66148 0.96493 0.79583 0.78447 0.15784 0.22024 0.20942 0.51446 0.21673 0.51015 0.23212 0.51189 0.24029 0.51185 0.24023 0.51010 0.23249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C H H H H H 0.105814 0.282046 -0.159220 -0.463930 -0.463625 -0.580779 0.268812 0.257731 0.247820 0.247921 0.257411 0.00000 -1.67378318e+00 -2.94700123e-01 3.59484546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2543 -0.7491 0.9137 4.4153 -48.4395 -42.9427 -41.2820 -0.9443 -0.1762 -0.0409 -4.2181 1.2787 2.9394 -0.9443 -0.1762 -0.0409 -91.7010 -12.6731 14.4750 -26.9452 -6.2683 11.0460 -25.7572 -4.0616 2.6228 1.5330 -1276.4383 -145.3110 -103.5587 -106.0281 52.7525 -96.7270 12.7109 68.6359 11.8639 -229.4714 -227.7381 -41.0645 0.5105 23.9581 -33.5263 0 -607.8285072 2.807E-9 3.667E-4 -3.136069,0.9507131,2.1853559,-0.7020314,-0.1309665,-0.0304141 C01 [X(C4H5N1S1)] -1.6737832 -0.2947001 0.3594845 @ -0.000030330 0.000061934 0.000014880 0.000658296 0.000167345 -0.000327181 -0.000820407 0.000170224 0.001010604 -0.000376887 0.000333656 0.000216590 -0.000327981 -0.000916264 -0.000576309 0.000183264 -0.000103205 -0.000206452 0.000103564 -0.000038963 -0.000133637 0.000327416 -0.000245019 -0.000056330 0.000063358 -0.000065338 -0.000086610 0.000033350 0.000291556 0.000138703 0.000186358 0.000344074 0.000005743 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.2,6.1/rA:11S1N2CCCC2HHHHH/rB:;s2;s3;s3s4;s1s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000092463 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H5NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.11449999999999 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.2,6.1/rA:11S1N2CCCC2HHHHH/rB:;s2;s3;s3s4;s1s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20241.inp" -scrdir="/scratch/" chk=000092463-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 000092463 1 2 3 4 5 6 7 8 9 10 11 32 14 12 12 12 12 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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 (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| 0.000983 0.000362 0.139312 0.046327 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.807980e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 239.5234509383 78 176 78 26 26 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.2,6.1/rA:11S1N2CCCC2HHHHH/rB:;s2;s3;s3s4;s1s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 2.840599 0.000000 4.237038 1.396440 0.000000 5.194272 2.553425 1.543618 0.000000 5.191459 2.551769 1.542112 1.532813 0.000000 1.635340 1.205260 2.601700 3.637196 3.635338 0.000000 4.779921 2.090252 1.095798 2.254639 2.254566 3.199661 0.000000 4.976727 2.760876 2.262280 1.093023 2.260491 3.595043 3.142277 0.000000 6.112173 3.430491 2.260760 1.093441 2.273685 4.544510 2.526425 1.842396 0.000000 6.109620 3.430893 2.262666 2.275642 1.093463 4.543928 2.531676 3.165497 2.595532 0.000000 4.970154 2.756860 2.259721 2.259260 1.093262 3.590276 3.141948 2.552220 3.164165 1.840973 0.000000 C4H5NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.2,6.1/rA:11S1N2CCCC2HHHHH/rB:;s2;s3;s3s4;s1s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 13.9988380 1.0931578 1.0804278 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= 1275 NPrTT= 6245 LenC2= 1211 LenP2D= 4508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.67D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 76 76 76 76 76 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -607.752852966014 -607.740659359382 0.012193606631 -607.773322691595 -0.032663332212 -607.725116426988 0.048206264607 -607.826321911372 -0.101205484384 -607.828067293653 -0.001745382281 -607.828452273110 -0.000384979457 -607.828482416674 -0.000030143565 -607.828501131301 -0.000018714627 -607.828501008150 0.000000123151 -607.828501075774 -0.000000067624 -607.828501180471 -0.000000104698 -607.828501188479 -0.000000008008 -607.828501188859 -0.000000000380 -607.828501188867 -0.000000000008 -607.828501188869 -0.000000000002 -607.828501189 16 6.057745163758e+02 -1.912582698771e+03 4.594562302680e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 939524096 MDV= 934738388 LenX= 934738388 LenY= 934731863 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5649999. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.76D-15 2.78D-09 XBig12= 3.10D+02 1.25D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.76D-15 2.78D-09 XBig12= 2.22D+02 3.96D+00. 33 vectors produced by pass 2 Test12= 3.76D-15 2.78D-09 XBig12= 1.53D+00 3.37D-01. 33 vectors produced by pass 3 Test12= 3.76D-15 2.78D-09 XBig12= 2.71D-03 1.25D-02. 22 vectors produced by pass 4 Test12= 3.76D-15 2.78D-09 XBig12= 7.86D-07 1.81D-04. 5 vectors produced by pass 5 Test12= 3.76D-15 2.78D-09 XBig12= 4.02D-11 1.37D-06. 1 vectors produced by pass 6 Test12= 3.76D-15 2.78D-09 XBig12= 5.36D-15 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 160 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.577 -0.063 40.528 5.210 0.000 39.291 264.969 -0.248 59.882 24.869 -0.013 61.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT121.700S 2017-06-19T23:57:59.000+02:00 -88.07084 -14.04509 -9.99640 -9.98467 -9.92822 -9.92813 -7.67240 -5.69656 -5.68577 -5.68544 -0.89585 -0.80733 -0.70750 -0.64056 -0.56562 -0.50887 -0.46729 -0.39883 -0.38563 -0.37908 -0.35846 -0.34675 -0.29393 -0.29039 -0.21241 -0.20451 -0.02599 -0.02553 0.03906 0.06896 0.07228 0.08610 0.09535 0.11100 0.18233 0.19125 0.20390 0.24212 0.24414 0.25142 0.25712 0.26180 0.26391 0.27726 0.32664 0.36390 0.37583 0.39958 0.40333 0.40654 0.44679 0.51485 0.58569 0.58895 0.64428 0.74940 0.76878 0.83814 0.84666 0.88474 0.90708 0.99170 1.06772 1.09911 1.11044 1.20266 1.23965 1.36480 5.11575 5.11635 5.18934 7.34069 22.38523 22.39878 22.55178 22.57786 31.46423 191.56761 1-A. 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