Gaussian 09 GINC-KIMIK2097 CBGUSER 000007844 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 48.0428 0 1 AuxInfo=1/0/N:4,2,3,1/CRV:1.3,3.3/rA:12CCC3C3HHHHHHHH/rB:s1;s1;s3;s1;s1;s2;s2;s2;s3;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2751.inp" -scrdir="/scratch/" chk=000007844.chk nprocshared=8 mem=21GB #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 000007844 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 3 4 4 2 3 5 6 7 8 9 4 10 11 12 1.5208 1.4992 1.0966 1.0958 1.0947 1.0953 1.0952 1.3378 1.0868 1.0844 1.0844 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 2 2 2 3 3 5 1 1 1 7 7 8 1 1 4 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 3 5 6 5 6 6 7 8 9 8 9 9 4 10 10 11 12 12 111.4311 109.3125 110.028 110.3053 109.0623 106.5836 110.1434 111.3497 111.194 107.9102 107.956 108.1582 123.9936 117.2562 118.7345 120.4725 121.4185 118.109 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 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 1 1 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 7 8 9 7 8 9 7 8 9 4 10 4 10 4 10 11 12 11 12 -179.0064 61.3189 -59.3746 58.8135 -60.8612 178.4454 -57.9072 -177.5819 61.7247 -90.0068 88.5313 31.5985 -149.8633 148.3319 -33.13 179.2508 -0.6637 0.7329 -179.1816 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 58 100 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 12 12 12 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= 820 NPrTT= 4024 LenC2= 816 LenP2D= 3293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 3.48D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00460 0.01780 0.02912 0.03195 0.04214 0.05262 0.05624 0.05675 0.08948 0.12931 0.14121 0.15972 0.16009 0.16018 0.16224 0.16491 0.21533 0.22189 0.29165 0.34053 0.34150 0.34202 0.34303 0.34738 0.35246 0.35510 0.35983 0.38840 0.60075 RFO step: Lambda=-6.91762773D-08. 1 2 3 0.00266285 0.00000396 0.00000000 0.00000311 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.93109 2.86327 2.09102 2.09757 2.08894 2.08737 2.09029 2.56458 2.08311 2.07126 2.07374 1.96122 1.91891 1.89594 1.91517 1.90646 1.86342 1.93732 1.93366 1.93741 1.88972 1.88237 1.88129 2.18997 2.01708 2.07608 2.12504 2.12026 2.03788 -3.10845 1.07456 -1.01506 1.03620 -1.06397 3.12960 -0.99708 -3.09725 1.09632 -2.12372 1.00676 0.01692 -3.13579 2.05414 -1.09857 3.13577 -0.00655 0.00563 -3.13668 -0.00003 0.00009 0.00002 0.00003 0.00003 0.00004 0.00003 -0.00003 0.00003 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00027 0.00004 -0.00002 0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00005 0.00015 0.00011 0.00003 -0.00002 -0.00006 -0.00022 0.00013 0.00011 0.00008 -0.00016 -0.00012 -0.00005 0.00011 -0.00007 -0.00003 -0.00009 -0.00005 0.00014 -0.00031 -0.00027 -0.00033 -0.00046 -0.00042 -0.00048 -0.00027 -0.00023 -0.00029 -0.00166 -0.00129 -0.00144 -0.00107 -0.00175 -0.00138 0.00054 0.00012 0.00016 -0.00026 -0.00002 0.00023 0.00008 0.00009 0.00006 0.00013 0.00009 -0.00008 0.00011 0.00001 0.00015 0.00004 -0.00018 0.00011 0.00011 -0.00009 0.00001 -0.00001 0.00014 -0.00008 0.00008 0.00000 -0.00013 -0.00007 0.00013 -0.00006 0.00003 -0.00002 -0.00001 -0.00058 -0.00077 -0.00064 -0.00063 -0.00082 -0.00069 -0.00060 -0.00079 -0.00066 -0.00318 -0.00397 -0.00330 -0.00409 -0.00328 -0.00407 -0.00133 0.00065 -0.00051 0.00147 -0.00029 0.00027 0.00006 0.00014 0.00007 0.00012 0.00007 -0.00005 0.00009 -0.00001 0.00010 0.00019 -0.00007 0.00014 0.00009 -0.00015 -0.00021 0.00012 0.00025 0.00000 -0.00008 -0.00012 -0.00018 0.00003 0.00006 -0.00009 -0.00006 -0.00007 0.00013 -0.00089 -0.00104 -0.00097 -0.00109 -0.00123 -0.00117 -0.00087 -0.00101 -0.00095 -0.00484 -0.00526 -0.00474 -0.00516 -0.00503 -0.00545 -0.00078 0.00078 -0.00035 0.00121 2.93080 2.86354 2.09108 2.09770 2.08901 2.08749 2.09036 2.56453 2.08320 2.07125 2.07384 1.96141 1.91884 1.89608 1.91526 1.90631 1.86320 1.93744 1.93391 1.93740 1.88964 1.88225 1.88111 2.19000 2.01714 2.07598 2.12498 2.12019 2.03802 -3.10935 1.07352 -1.01603 1.03512 -1.06520 3.12843 -0.99794 -3.09826 1.09537 -2.12856 1.00150 0.01218 -3.14094 2.04911 -1.10402 3.13499 -0.00577 0.00528 -3.13547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000023 0.009983 0.002663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.616857e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 3 4 4 2 3 5 6 7 8 9 4 10 11 12 1.5511 1.5152 1.1065 1.11 1.1054 1.1046 1.1061 1.3571 1.1023 1.0961 1.0974 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 5 1 1 1 7 7 8 1 1 4 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 3 5 6 5 6 6 7 8 9 8 9 9 4 10 10 11 12 12 112.3694 109.9454 108.6296 109.7311 109.2322 106.7659 111.0001 110.7906 111.0051 108.2731 107.852 107.7901 125.4761 115.5704 118.9505 121.7561 121.4817 116.7622 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 1 1 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 9 7 8 9 7 8 9 4 10 4 10 4 10 11 12 11 -178.1013 61.5678 -58.1585 59.3702 -60.9607 179.3129 -57.1282 -177.4591 62.8146 -121.6802 57.6831 0.9693 -179.6674 117.6935 -62.9432 179.6664 -0.375 0.3228 -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 48.0428 AuxInfo=1/0/N:4,2,3,1/CRV:1.3,3.3/rA:12CCC3C3HHHHHHHH/rB:s1;s1;s3;s1;s1;s2;s2;s2;s3;s4;s4;/rC:;;;;;;;;;;;; 0.000000 1.520754 0.000000 1.499222 2.495288 0.000000 2.505971 3.330203 1.337750 0.000000 1.096622 2.149035 2.142734 2.692510 0.000000 1.095774 2.157505 2.126372 3.323305 1.757622 0.000000 2.158184 1.094731 3.442784 4.288709 2.476953 2.481639 0.000000 2.173750 1.095299 2.776561 3.181849 2.508372 3.076559 1.770763 0.000000 2.171749 1.095221 2.759010 3.730596 3.069555 2.521869 1.771215 1.773944 0.000000 2.218393 3.063182 1.086821 2.090138 3.059808 2.423922 4.008182 3.501258 2.950544 0.000000 3.488842 4.260336 2.106339 1.084354 3.754359 4.196077 5.274475 4.076635 4.484638 2.410244 0.000000 2.759623 3.457626 2.116127 1.084423 2.550048 3.712651 4.278450 3.084768 4.102887 3.067813 1.860066 0.000000 18.6617105 4.6087507 4.3181125 -0.65392 -0.56116 -0.48914 -0.42175 -0.39164 -0.36161 -0.34353 -0.32561 -0.28948 -0.28483 -0.22022 -0.01573 0.11157 0.11797 0.12482 0.13169 0.16661 0.17847 0.17960 0.20248 0.21206 0.22980 0.25640 0.27296 0.29445 0.29883 0.31545 0.33240 0.34725 0.39199 0.42863 0.44381 0.46750 0.56579 0.59881 0.67854 0.85674 0.92701 0.95452 1.00551 1.08272 1.09439 1.10796 1.12504 1.19312 1.27575 1.36715 22.39726 22.56798 22.65692 22.70606 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 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 -9.89477 -9.88907 -9.88068 -9.87757 -0.72496 -0.65392 -0.56116 -0.48914 -0.42175 -0.39164 -0.36161 -0.34353 -0.32561 -0.28948 -0.28483 -0.22022 -0.01573 0.11157 0.11797 0.12482 0.13169 0.16661 0.17847 0.17960 0.20248 0.21206 0.22980 0.25640 0.27296 0.29445 0.29883 0.31545 0.33240 0.34725 0.39199 0.42863 0.44381 0.46750 0.56579 0.59881 0.67854 0.85674 0.92701 0.95452 1.00551 1.08272 1.09439 1.10796 1.12504 1.19312 1.27575 1.36715 22.39726 22.56798 22.65692 22.70606 0.00685 0.60039 0.00057 -0.00276 -0.08312 0.04703 0.06620 0.04257 0.00951 -0.00179 0.01504 -0.01289 -0.00380 0.00340 -0.00857 -0.00027 0.00042 -0.05009 0.05058 0.03250 -0.02202 -0.01026 -0.01445 -0.00713 -0.00774 -0.00848 -0.00360 -0.01780 0.00512 -0.00724 0.00752 -0.01043 -0.00112 0.00315 0.00224 0.04261 -0.01594 -0.07264 0.00955 0.01029 -0.00022 0.03553 0.09383 0.09642 0.04138 -0.00450 0.00156 -0.01317 -0.00175 0.00554 -0.00947 0.04007 -0.56703 -0.89142 -1.32646 0.47758 0.00506 0.43389 0.00046 -0.00189 -0.10425 0.05930 0.08396 0.05419 0.01212 -0.00231 0.01936 -0.01675 -0.00481 0.00448 -0.01138 -0.00050 0.00071 -0.06526 0.06425 0.04024 -0.02913 -0.01367 -0.01701 -0.00908 -0.00858 -0.01165 -0.00337 -0.02508 0.00759 -0.01106 0.01026 -0.01483 -0.00227 0.00328 0.00378 0.06045 -0.02069 -0.10183 0.01019 0.01553 0.00570 0.05595 0.15555 0.16073 0.06313 -0.00616 0.00221 -0.02295 -0.00465 0.01434 -0.02727 0.07656 0.61778 0.98019 1.46523 -0.52872 -0.00017 0.02046 -0.00058 -0.00044 0.27991 -0.16579 -0.23705 -0.15667 -0.03493 0.00898 -0.05808 0.05127 0.01108 -0.01549 0.03935 0.00397 -0.00263 0.15929 -0.09824 -0.03475 0.07679 0.04415 -0.03081 0.01557 -0.04601 0.04956 -0.02190 0.12038 -0.04834 0.07794 -0.02264 0.05433 0.02817 0.01293 -0.03413 -0.29332 0.03604 0.46512 0.07201 -0.10097 -0.14293 -0.56631 -1.55074 -1.59605 -0.43681 0.01854 -0.00412 0.26206 0.11577 -0.30090 0.62039 -1.17485 -0.15401 -0.29039 -0.44311 0.14873 0.00331 -0.02563 0.00200 0.00301 0.23032 -0.10365 -0.21465 -0.13162 -0.03009 -0.01385 -0.06826 0.03679 0.05639 -0.01776 0.01557 -0.00689 -0.05436 1.68837 -2.01500 -1.52463 0.53013 0.22719 1.42094 0.25844 1.22497 0.02539 0.33178 -0.57263 0.17794 -0.34278 -0.54937 0.36946 -0.53944 -0.24798 0.19271 0.43578 1.12538 0.46543 -2.93709 -0.52232 -1.44011 2.74881 4.49642 4.41967 0.85080 0.02464 -0.25696 -0.97326 -0.59233 0.80013 -1.63308 5.20517 0.17573 0.50664 0.90512 -0.33844 0.00014 0.00006 0.00013 0.00008 -0.03283 -0.10515 0.10544 -0.08367 -0.20644 -0.08823 -0.00157 0.21732 -0.17095 0.24758 -0.20673 0.07450 0.00723 0.06734 -0.19966 0.08840 -0.06808 -0.00398 -0.10039 -0.07366 0.00007 -0.32046 0.03872 -0.20416 0.14158 -0.03797 0.21377 0.15353 -0.26037 -0.13337 0.26283 0.41372 0.48167 0.13973 0.76129 0.11427 -0.05785 -0.03116 0.13743 -0.22839 -0.00137 0.08062 0.00689 0.14547 0.17515 -0.00816 -0.15346 -0.00867 -0.01051 -0.00305 0.00137 0.00186 0.00005 0.00011 -0.00009 0.00008 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-0.03435 0.06989 -0.09533 0.07791 -0.00991 0.01930 -0.55685 0.28569 -0.84489 -0.51967 0.00310 -0.10307 -0.19621 0.43873 -1.21599 -0.31283 -0.79968 0.15141 -0.01719 0.82285 1.31786 -0.44572 -0.05907 -0.06363 0.28547 0.69732 0.52310 -3.11388 -1.11317 -1.05065 -0.78789 0.47838 0.05865 -0.91341 -0.44693 0.37195 -0.92946 0.64961 -2.04018 2.11103 2.18671 -0.08991 0.08799 0.03129 0.05221 -0.00026 -0.00027 -0.00039 -0.00001 0.04416 0.07245 0.07187 -0.14173 0.03397 0.14373 0.05546 -0.12204 -0.12886 0.03000 -0.11988 0.00721 -0.00463 0.05544 -0.00400 -0.05641 -0.04365 0.03579 0.02604 0.05849 -0.02500 -0.01626 -0.13686 0.07157 0.02725 0.01451 0.00556 0.00923 0.14427 -0.03189 -0.00582 -0.04497 -0.06922 0.03694 0.09732 -0.13184 -0.04485 0.14124 -0.28347 0.12151 0.33348 -0.15831 -0.10869 0.73926 -0.08157 -1.04793 -0.06806 0.69994 0.02652 -0.00404 0.00632 -0.00799 -0.00041 0.00180 0.00110 0.00058 0.00112 0.02575 0.03947 -0.06323 -0.00586 0.05606 0.04147 -0.06932 -0.09797 0.02763 -0.10752 -0.00153 0.02707 -0.02649 0.07489 -0.61475 -0.55615 0.26309 0.10083 0.58957 -0.62670 -0.40802 -1.55435 0.99085 0.08581 0.35764 -0.44102 -0.14844 1.53654 -0.20446 -0.25745 -0.70325 -0.64061 -0.60683 3.03662 0.53379 0.85166 -0.54475 0.86452 -0.71236 -0.52511 0.18868 0.32034 -1.22341 0.19283 2.48472 -0.57352 -2.75111 -0.05479 -0.04414 -0.03687 0.06803 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.17423 0.81428 0.72956 0.62215 0.87432 0.90094 0.91896 0.09039 0.14254 0.17580 1.17424 0.81438 0.72982 0.65993 0.89871 0.89518 0.92460 0.17310 0.17486 0.22661 1.17449 0.81415 0.76473 0.42553 0.88919 0.79388 0.89756 0.00495 0.17209 0.10464 1.17442 0.81430 0.75572 0.55831 0.91329 0.81026 0.90688 0.18185 0.22995 0.23863 0.51686 0.26959 0.51815 0.27545 0.51585 0.26862 0.51431 0.25924 0.51484 0.26779 0.52190 0.25818 0.51833 0.26356 0.51820 0.25973 0.4279 0.1232 0.0617 0.4495 -26.2574 -27.2014 -25.1628 1.1209 -0.6259 1.2850 -0.0502 -0.9942 1.0444 1.1209 -0.6259 1.2850 -6.5039 2.9417 0.8826 -0.0876 -1.1245 1.7081 -2.2203 1.0021 -0.0792 -1.2181 -320.3789 -84.8281 -59.0810 8.0571 -8.2155 0.3729 0.9462 1.0085 0.2524 -72.1953 -64.0180 -24.4717 0.5062 0.3869 0.1545 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,2,3,1/CRV:1.3,3.3/rA:12CCC3C3HHHHHHHH/rB:s1;s1;s3;s1;s1;s2;s2;s2;s3;s4;s4;/rC:;;;;;;;;;;;; 0.000000 1.551067 0.000000 1.515178 2.547625 0.000000 2.554274 3.648814 1.357119 0.000000 1.106521 2.191149 2.156895 2.677186 0.000000 1.109984 2.176658 2.153093 3.242977 1.779058 0.000000 2.203784 1.105418 3.505498 4.570104 2.541111 2.508251 0.000000 2.200502 1.104590 2.828631 3.643267 2.547693 3.102018 1.791025 0.000000 2.204386 1.106132 2.806156 4.056901 3.114801 2.545599 1.787500 1.786128 0.000000 2.225468 2.860785 1.102332 2.122544 3.120249 2.587006 3.873460 3.216520 2.673538 0.000000 3.550472 4.535007 2.146830 1.096066 3.770190 4.164018 5.527459 4.462763 4.773847 2.467793 0.000000 2.825326 3.975077 2.145107 1.097378 2.490203 3.554336 4.738658 3.880340 4.622316 3.111571 1.867836 0.000000 22.4404594 4.0335873 3.9293221 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= 56 56 56 56 56 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 820 NPrTT= 4024 LenC2= 816 LenP2D= 3270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 3.41D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 56 56 56 56 56 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -156.828463432695 -156.876378982961 -0.047915550266 -156.963706120867 -0.087327137906 -156.962788463796 0.000917657071 -156.964527043697 -0.001738579901 -156.964578984209 -0.000051940512 -156.964580131536 -0.000001147327 -156.964595328799 -0.000015197263 -156.964595341447 -0.000000012648 -156.964595339754 0.000000001693 -156.964595342977 -0.000000003223 -156.964595343185 -0.000000000208 -156.964595343189 -0.000000000004 -156.964595343 13 1.562849792473e+02 -5.994885492750e+02 1.682532965032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180926. IVT= 28766 IEndB= 28766 NGot= 2818572288 MDV= 2817269117 LenX= 2817269117 LenY= 2817265540 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68347939e-01 4.84642321e-02 2.42798867e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 1 1 1 1 1 1 1 1 -0.003707608 0.005937108 -0.002029118 0.009513020 -0.003715425 0.001308542 0.005913579 0.006865753 0.001798210 -0.011813894 -0.005629305 -0.001908727 -0.001640835 -0.000154436 -0.006315888 0.004276675 0.006449130 0.001618746 0.007794383 0.000319104 -0.002205376 -0.002603856 -0.005050976 -0.001226074 0.001191082 -0.001578372 0.006501795 -0.000151188 0.003297060 0.008803539 -0.007688944 -0.003663811 0.001824423 -0.001082414 -0.003075830 -0.008170072 0.011813894 0.005032741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -156.968344373776 -156.968395758600 -0.000051384824 -156.968395749825 0.000000008775 -156.968384994023 0.000010755802 -156.968384953231 0.000000040792 -156.968385032025 -0.000000078794 -156.968385038212 -0.000000006187 -156.968385039739 -0.000000001527 -156.968385039746 -0.000000000007 -156.968385039748 -0.000000000002 -156.968385040 10 1.560314461789e+02 -5.946094531920e+02 1.659643393860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180926. IVT= 28766 IEndB= 28766 NGot= 2818572288 MDV= 2817269117 LenX= 2817269117 LenY= 2817265540 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= 1596 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 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 -9.900974 -9.896012 -9.886544 -9.883568 -0.716939 -0.650397 -0.558464 -0.490571 -0.412727 -0.386835 -0.371201 -0.330183 -0.323875 -0.293852 -0.287264 -0.219224 -0.018108 0.101551 0.111092 0.131191 0.134120 0.158706 0.172396 0.178445 0.190113 0.202221 0.228796 0.261341 0.265182 0.286629 0.297682 0.320936 0.329852 0.352595 0.396393 0.416551 0.426746 0.463968 0.548826 0.580047 0.667846 0.842965 0.929292 0.937035 0.998422 1.061968 1.077074 1.085507 1.133952 1.186553 1.267032 1.349397 22.390125 22.559985 22.645442 22.689340 15.957833 15.958499 15.957257 15.958119 1.426286 1.469328 1.389263 1.214649 0.959868 1.045201 1.023316 1.139994 1.126823 1.112103 1.167822 1.109364 1.299049 0.941107 1.006966 1.063062 1.062317 1.224403 0.986306 1.037954 1.097852 1.142946 0.812480 1.195302 1.199214 1.295746 1.394354 1.204030 1.351334 1.453939 1.669590 1.698132 2.479969 1.430602 1.671709 3.189990 2.287521 3.056798 3.136316 2.980683 2.845772 2.512859 2.538638 2.570184 2.520146 2.622123 2.615912 2.743782 57.399614 57.404853 57.382181 57.394496 1.560314461789D+02 PT155.700S 2017-04-16T02:36:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H -0.443175 -0.671414 -0.041214 -0.583607 0.213550 0.206404 0.215539 0.226448 0.217373 0.219918 0.218114 0.222065 0.00000 -0.65040 -0.55846 -0.49057 -0.41273 -0.38683 -0.37120 -0.33018 -0.32388 -0.29385 -0.28726 -0.21922 -0.01811 0.10155 0.11109 0.13119 0.13412 0.15871 0.17240 0.17844 0.19011 0.20222 0.22880 0.26134 0.26518 0.28663 0.29768 0.32094 0.32985 0.35259 0.39639 0.41655 0.42675 0.46397 0.54883 0.58005 0.66785 0.84296 0.92929 0.93703 0.99842 1.06197 1.07707 1.08551 1.13395 1.18655 1.26703 1.34940 22.39013 22.55998 22.64544 22.68934 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 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 -9.90097 -9.89601 -9.88654 -9.88357 -0.71694 -0.65040 -0.55846 -0.49057 -0.41273 -0.38683 -0.37120 -0.33018 -0.32388 -0.29385 -0.28726 -0.21922 -0.01811 0.10155 0.11109 0.13119 0.13412 0.15871 0.17240 0.17844 0.19011 0.20222 0.22880 0.26134 0.26518 0.28663 0.29768 0.32094 0.32985 0.35259 0.39639 0.41655 0.42675 0.46397 0.54883 0.58005 0.66785 0.84296 0.92929 0.93703 0.99842 1.06197 1.07707 1.08551 1.13395 1.18655 1.26703 1.34940 22.39013 22.55998 22.64544 22.68934 0.00658 0.60044 0.00051 -0.00182 -0.08282 0.04594 0.06726 0.04201 0.01089 0.00119 0.01460 -0.01214 -0.00125 0.00003 0.01037 -0.00072 -0.00086 -0.01809 -0.07435 0.03440 0.00751 -0.00847 0.00783 -0.00920 -0.00057 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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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.17429 0.81430 0.72818 0.63593 0.86115 0.89808 0.90629 0.08591 0.15913 0.17111 1.17428 0.81442 0.72706 0.67657 0.88263 0.90130 0.91208 0.16506 0.20182 0.21177 1.17453 0.81420 0.76501 0.43587 0.89650 0.74337 0.91726 -0.01453 0.21389 0.06878 1.17446 0.81432 0.75479 0.57525 0.91553 0.76826 0.92433 0.15922 0.28128 0.21637 0.51324 0.27911 0.51050 0.28491 0.51108 0.27293 0.51032 0.26560 0.51082 0.27885 0.51520 0.27773 0.51329 0.27269 0.51285 0.27083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H -0.434370 -0.666989 -0.014888 -0.583815 0.207653 0.204595 0.215994 0.224080 0.210333 0.207067 0.214021 0.216318 0.00000 1.84725267e-01 4.09154299e-02 2.03229767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4695 0.1040 0.0517 0.4837 -25.9480 -27.9922 -24.8297 1.0440 -0.1761 0.3887 0.3086 -1.7356 1.4270 1.0440 -0.1761 0.3887 -6.7802 3.9827 1.2829 1.4453 -0.9356 0.4770 -2.7846 1.0438 0.2382 -0.1819 -363.3697 -65.6273 -63.2596 12.2045 -13.4877 2.2920 3.3527 -4.2915 3.6468 -79.0284 -71.4953 -24.5447 0.8031 -2.7886 1.7844 0 -156.968385 3.521E-9 3.481E-5 0.2294643,-1.2903705,1.0609062,0.7761688,-0.1309335,0.2889833 C01 [X(C4H8)] 0.1847253 0.0409154 0.020323 @ 0.000079552 -0.000029839 -0.000009445 -0.000048102 0.000053971 -0.000052876 -0.000081055 0.000004081 0.000011323 0.000004949 0.000078108 0.000050462 0.000025266 -0.000015750 -0.000026213 -0.000009621 0.000034421 -0.000001639 0.000022400 0.000007822 -0.000010454 -0.000004635 -0.000046427 0.000016102 0.000005284 -0.000003037 0.000028068 -0.000011662 -0.000033370 0.000035431 0.000007082 -0.000027639 0.000005737 0.000010542 -0.000022341 -0.000046497 48.0428 AuxInfo=1/0/N:4,2,3,1/CRV:1.3,3.3/rA:12CCC3C3HHHHHHHH/rB:s1;s1;s3;s1;s1;s2;s2;s2;s3;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000007844 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 48.0428 0 1 AuxInfo=1/0/N:4,2,3,1/CRV:1.3,3.3/rA:12CCC3C3HHHHHHHH/rB:s1;s1;s3;s1;s1;s2;s2;s2;s3;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8666.inp" -scrdir="/scratch/" chk=000007844-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 000007844 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.000152 0.000052 0.003217 0.001210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.913749e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 115.6452896719 56 128 56 16 16 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,2,3,1/CRV:1.3,3.3/rA:12CCC3C3HHHHHHHH/rB:s1;s1;s3;s1;s1;s2;s2;s2;s3;s4;s4;/rC:;;;;;;;;;;;; 0.000000 1.551067 0.000000 1.515178 2.547625 0.000000 2.554273 3.648814 1.357119 0.000000 1.106521 2.191149 2.156895 2.677186 0.000000 1.109984 2.176659 2.153092 3.242977 1.779057 0.000000 2.203784 1.105419 3.505498 4.570104 2.541111 2.508251 0.000000 2.200502 1.104590 2.828632 3.643267 2.547694 3.102019 1.791026 0.000000 2.204385 1.106131 2.806157 4.056901 3.114801 2.545599 1.787500 1.786129 0.000000 2.225468 2.860784 1.102332 2.122544 3.120249 2.587006 3.873460 3.216521 2.673538 0.000000 3.550472 4.535007 2.146830 1.096066 3.770189 4.164018 5.527459 4.462763 4.773847 2.467792 0.000000 2.825326 3.975077 2.145107 1.097378 2.490203 3.554335 4.738658 3.880339 4.622316 3.111570 1.867836 0.000000 C4H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,2,3,1/CRV:1.3,3.3/rA:12CCC3C3HHHHHHHH/rB:s1;s1;s3;s1;s1;s2;s2;s2;s3;s4;s4;/rC:;;;;;;;;;;;; 22.4404620 4.0335878 3.9293226 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= 820 NPrTT= 4024 LenC2= 816 LenP2D= 3270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 3.41D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 56 56 56 56 56 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -156.842877666542 -156.887356293259 -0.044478626716 -156.967914110555 -0.080557817296 -156.967245979614 0.000668130941 -156.968376564881 -0.001130585267 -156.968421088436 -0.000044523555 -156.968422092638 -0.000001004202 -156.968375282683 0.000046809954 -156.968375308015 -0.000000025332 -156.968375307970 0.000000000045 -156.968375308856 -0.000000000886 -156.968375308917 -0.000000000061 -156.968375308934 -0.000000000017 -156.968375308935 -0.000000000001 -156.968375309 14 1.560314766200e+02 -5.946095347170e+02 1.659643931163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2180910. IVT= 28750 IEndB= 28750 NGot= 402653184 MDV= 401350029 LenX= 401350029 LenY= 401346452 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= 1596 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402653004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2154034. 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.64D-15 2.56D-09 XBig12= 7.51D+01 7.02D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.64D-15 2.56D-09 XBig12= 1.41D+01 1.09D+00. 36 vectors produced by pass 2 Test12= 1.64D-15 2.56D-09 XBig12= 4.37D-02 4.91D-02. 35 vectors produced by pass 3 Test12= 1.64D-15 2.56D-09 XBig12= 4.64D-06 3.68D-04. 8 vectors produced by pass 4 Test12= 1.64D-15 2.56D-09 XBig12= 4.50D-11 1.37D-06. 1 vectors produced by pass 5 Test12= 1.64D-15 2.56D-09 XBig12= 3.99D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 152 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.166 -0.791 36.975 6.590 -3.444 34.597 90.702 -4.527 56.663 18.903 -8.772 55.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT82.600S 2017-04-16T02:36:58.000+02:00 -9.90097 -9.89601 -9.88654 -9.88357 -0.71694 -0.65040 -0.55846 -0.49057 -0.41273 -0.38683 -0.37120 -0.33018 -0.32387 -0.29385 -0.28726 -0.21922 -0.01811 0.10155 0.11109 0.13119 0.13412 0.15871 0.17240 0.17844 0.19011 0.20222 0.22879 0.26134 0.26518 0.28663 0.29768 0.32093 0.32985 0.35260 0.39639 0.41655 0.42674 0.46396 0.54882 0.58005 0.66785 0.84296 0.92929 0.93703 0.99842 1.06197 1.07707 1.08551 1.13395 1.18655 1.26704 1.34940 22.39013 22.55998 22.64544 22.68935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H -0.434352 -0.666996 -0.014878 -0.583842 0.207652 0.204589 0.215992 0.224079 0.210335 0.207072 0.214020 0.216327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C C C C -0.022111 -0.016589 0.192195 -0.153494 0.00000 1.84880296e-01 8.04969396e-03 4.43704847e-02 5.71656831e+01 -7.90526935e-01 3.69751974e+01 6.59015648e+00 -3.44435337e+00 3.45971067e+01 -33.0140 -18.9036 -4.8232 0.0002 0.0004 0.0008 96.1462 221.9050 303.8920 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 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 96.0438 221.8944 303.8857 421.2432 635.3309 785.1815 847.8979 939.7273 969.2610 1000.0634 1028.6182 1070.9662 1181.4893 1254.1168 1282.2444 1308.1487 1385.0927 1426.5827 1463.2300 1475.0354 1485.1603 1657.9746 2966.7131 2979.1240 3029.9354 3069.5948 3076.9014 3084.9895 3090.8529 3193.5790 2.2425 1.0870 1.8100 2.0006 1.4760 1.1777 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2105.26 2122.24 2136.81 2385.45 4268.43 4286.29 4359.40 4416.46 4426.97 4438.61 4447.04 4594.84 0.106461 0.111831 0.112775 0.078784 -156.861915 -156.856544 -156.855600 -156.889591 70.175 18.098 71.540 0.000 0.000 0.000 0.889 2.981 37.993 0.889 2.981 24.317 68.397 12.137 9.230 1 0.603 1.952 3.533 2 0.648 1.808 1.944 3 0.695 1.666 1.395 4 0.784 1.424 0.888 0.578036e-36 -36.238045 -83.441183 0.537536e+13 12.730407 29.312846 0.761275e-48 -48.118459 -110.796845 1 0.213842e+01 0.330093 0.760066 2 0.890722e+00 -0.050258 -0.115723 3 0.624442e+00 -0.204508 -0.470897 4 0.416440e+00 -0.380448 -0.876013 0.707936e+01 0.849994 1.957183 1 0.269609e+01 0.430735 0.991804 2 0.152146e+01 0.182261 0.419672 3 0.129995e+01 0.113928 0.262329 4 0.115071e+01 0.060966 0.140378 0.100000e+01 0.000000 0.000000 0.164993e+08 7.217465 16.618827 0.460202e+05 4.662948 10.736835 000007844 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4699 0.0205 0.1128 0.4837 -26.0556 -25.6703 -27.0988 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