Gaussian 09 GINC-KIMIK2102 CBGUSER 000000670 EM64L-G09RevD.01 13-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 84.0303 0 1 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12OOO1C3CCHHHHHH/rB:;;s3;s1s4;s2s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17348.inp" -scrdir="/scratch/" chk=000000670.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 000000670 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 2 2 3 4 4 5 5 6 6 5 11 6 12 4 5 6 7 8 9 10 1.412 0.9725 1.4118 0.9725 1.2301 1.515 1.515 1.0932 1.0936 1.0932 1.0935 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 5 6 3 3 5 1 1 1 4 4 7 2 2 2 4 4 9 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 5 6 6 4 7 8 7 8 8 4 9 10 9 10 10 107.5012 107.5023 122.0784 122.0754 115.8462 110.7425 108.4708 109.1248 108.9903 109.7578 109.7342 110.7526 108.4667 109.1174 108.9866 109.7545 109.7427 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 11 11 11 12 12 12 3 3 3 6 6 6 3 3 3 5 5 5 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 4 7 8 4 9 10 1 7 8 1 7 8 2 9 10 2 9 10 65.4741 -174.964 -55.451 65.4679 -174.9712 -55.4546 0.6337 -118.6156 121.1831 -179.4274 61.3233 -58.878 0.5137 -118.7345 121.0581 -179.4252 61.3267 -58.8808 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 56 100 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= 1176 NPrTT= 6030 LenC2= 1150 LenP2D= 4490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 4.95D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00573 0.00925 0.01480 0.02630 0.06302 0.06462 0.07443 0.07711 0.11708 0.12038 0.14015 0.14348 0.16012 0.19797 0.21433 0.22086 0.25009 0.25793 0.30855 0.32947 0.34041 0.34245 0.34424 0.34458 0.43708 0.45025 0.52641 0.52872 0.91473 RFO step: Lambda=-1.42720723D-08. 1 2 3 0.00421909 0.00001365 0.00000000 0.00001008 0.00000012 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.73224 1.88549 2.73224 1.88549 2.39141 2.88007 2.88007 2.09535 2.10301 2.09535 2.10301 1.87821 1.87822 2.09248 2.09248 2.09822 1.95797 1.90959 1.92769 1.91193 1.88333 1.87117 1.95796 1.90962 1.92767 1.91193 1.88333 1.87118 0.14833 2.27391 -1.95349 0.14831 2.27390 -1.95348 -0.11446 -2.23869 2.01289 3.02711 0.90287 -1.12874 -0.11436 -2.23863 2.01295 3.02727 0.90299 -1.12861 0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00020 -0.00005 0.00020 -0.00005 -0.00006 0.00004 0.00004 0.00009 -0.00019 0.00010 -0.00020 -0.00001 0.00002 -0.00005 -0.00005 0.00010 -0.00005 0.00027 -0.00040 -0.00055 0.00064 0.00010 -0.00007 0.00031 -0.00044 -0.00054 0.00066 0.00008 -0.00578 -0.00633 -0.00628 -0.00568 -0.00620 -0.00618 0.00455 0.00463 0.00446 0.00462 0.00470 0.00452 0.00483 0.00487 0.00469 0.00477 0.00480 0.00462 -0.00005 0.00004 -0.00006 0.00003 0.00011 0.00005 0.00005 0.00007 -0.00004 0.00006 -0.00004 -0.00002 -0.00008 -0.00009 -0.00009 0.00018 -0.00007 0.00010 -0.00009 -0.00004 0.00011 0.00000 -0.00005 -0.00001 0.00001 -0.00005 0.00010 0.00001 -0.00097 -0.00099 -0.00099 -0.00110 -0.00121 -0.00120 0.00104 0.00099 0.00095 0.00102 0.00097 0.00093 0.00046 0.00055 0.00051 0.00048 0.00057 0.00053 0.00015 -0.00001 0.00015 -0.00001 0.00005 0.00009 0.00009 0.00016 -0.00023 0.00016 -0.00023 -0.00003 -0.00006 -0.00014 -0.00014 0.00028 -0.00013 0.00038 -0.00049 -0.00059 0.00075 0.00009 -0.00012 0.00030 -0.00043 -0.00059 0.00076 0.00009 -0.00674 -0.00732 -0.00727 -0.00679 -0.00741 -0.00738 0.00560 0.00562 0.00541 0.00564 0.00567 0.00545 0.00529 0.00541 0.00520 0.00525 0.00536 0.00515 2.73239 1.88548 2.73239 1.88548 2.39146 2.88016 2.88016 2.09550 2.10277 2.09550 2.10277 1.87817 1.87816 2.09234 2.09234 2.09850 1.95784 1.90996 1.92720 1.91134 1.88408 1.87127 1.95784 1.90992 1.92724 1.91133 1.88409 1.87127 0.14158 2.26659 -1.96076 0.14153 2.26649 -1.96086 -0.10886 -2.23307 2.01830 3.03275 0.90853 -1.12328 -0.10906 -2.23322 2.01815 3.03252 0.90836 -1.12346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.009863 0.004218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029455e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 4 4 5 5 6 6 5 11 6 12 4 5 6 7 8 9 10 1.4458 0.9978 1.4458 0.9978 1.2655 1.5241 1.5241 1.1088 1.1129 1.1088 1.1129 -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 = 0.0|-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 5 6 3 3 5 1 1 1 4 4 7 2 2 2 4 4 9 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 5 6 6 4 7 8 7 8 8 4 9 10 9 10 10 107.6133 107.6138 119.8903 119.8903 120.2193 112.1832 109.4113 110.4487 109.5455 107.907 107.2103 112.1829 109.4134 110.4472 109.5453 107.9068 107.2106 -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 11 11 11 12 12 12 3 3 3 6 6 6 3 3 3 5 5 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 6 6 6 6 6 4 7 8 4 9 10 1 7 8 1 7 8 2 9 10 2 9 8.4987 130.2852 -111.9269 8.4976 130.2851 -111.9264 -6.5579 -128.2677 115.33 173.4404 51.7305 -64.6718 -6.5521 -128.2642 115.3335 173.4497 51.7376 -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 84.0303 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12OOO1C3CCHHHHHH/rB:;;s3;s1s4;s2s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;; 0.000000 4.817403 0.000000 2.682870 2.682913 0.000000 2.409192 2.409190 1.230100 0.000000 1.411968 3.789671 2.405809 1.515025 0.000000 3.789670 1.411842 2.405725 1.514969 2.567424 0.000000 2.041306 4.105214 3.091584 2.137385 1.093241 2.825247 0.000000 2.049714 4.112392 3.114133 2.147404 1.093573 2.818772 1.788419 0.000000 4.105189 2.041108 3.092065 2.137250 2.825181 1.093189 3.205892 2.636536 0.000000 4.112326 2.049431 3.113298 2.147232 2.818681 1.093465 2.636531 3.164792 1.788381 0.000000 0.972499 4.915104 2.649972 2.607437 1.940434 4.013965 2.838518 2.257346 4.200590 4.557580 0.000000 4.915085 0.972504 2.649277 2.607435 4.013989 1.940340 4.200664 4.557684 2.838362 2.257104 5.108112 0.000000 9.5048337 2.0335161 1.7279774 -9.96506 -0.99897 -0.96283 -0.95165 -0.71134 -0.64185 -0.52673 -0.48669 -0.46583 -0.45851 -0.43041 -0.41536 -0.37368 -0.34178 -0.30148 -0.29402 -0.24236 -0.24119 -0.21312 -0.07679 0.01673 0.04890 0.07976 0.11379 0.12282 0.14524 0.16915 0.18314 0.18804 0.19977 0.22812 0.26230 0.27892 0.29567 0.36654 0.37804 0.37859 0.38665 0.46510 0.52724 0.60393 0.62134 0.63651 0.65859 0.69555 0.74454 0.76786 0.82249 0.83494 0.85410 0.88236 0.93385 0.97011 1.03585 1.06927 1.08053 1.13768 1.21807 1.55738 1.63141 1.67612 22.35052 22.56495 22.56588 41.45827 41.48126 41.50873 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 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 -18.77869 -18.77000 -18.77000 -9.99782 -9.96509 -9.96506 -0.99897 -0.96283 -0.95165 -0.71134 -0.64185 -0.52673 -0.48669 -0.46583 -0.45851 -0.43041 -0.41536 -0.37368 -0.34178 -0.30148 -0.29402 -0.24236 -0.24119 -0.21312 -0.07679 0.01673 0.04890 0.07976 0.11379 0.12282 0.14524 0.16915 0.18314 0.18804 0.19977 0.22812 0.26230 0.27892 0.29567 0.36654 0.37804 0.37859 0.38665 0.46510 0.52724 0.60393 0.62134 0.63651 0.65859 0.69555 0.74454 0.76786 0.82249 0.83494 0.85410 0.88236 0.93385 0.97011 1.03585 1.06927 1.08053 1.13768 1.21807 1.55738 1.63141 1.67612 22.35052 22.56495 22.56588 41.45827 41.48126 41.50873 -0.00011 0.57681 0.06594 0.00000 0.00000 0.00000 -0.03922 0.08824 -0.07925 0.02894 0.03085 0.00089 -0.02034 -0.01059 -0.00590 0.00164 -0.01647 0.00303 0.01036 0.03596 -0.03105 -0.00489 -0.00575 -0.00507 -0.00139 0.03783 -0.03700 0.01563 -0.00530 -0.00362 0.00169 -0.02320 0.00537 0.01722 -0.01215 -0.00668 0.01542 0.00607 0.01118 0.00327 -0.01640 -0.00165 0.01390 -0.00258 -0.00449 0.01551 -0.00627 -0.00663 -0.00258 0.00625 0.00222 -0.00709 0.01856 0.00948 0.01819 0.01850 0.00617 -0.03245 0.02274 -0.02871 -0.02987 -0.02716 0.02388 0.04969 -0.09704 0.07959 -0.00297 0.00193 0.00167 -1.09782 1.22343 0.54129 -0.00008 0.45631 0.05217 0.00001 0.00002 0.00003 -0.05211 0.11728 -0.10540 0.03866 0.04129 0.00116 -0.02734 -0.01436 -0.00803 0.00228 -0.02200 0.00401 0.01390 0.04822 -0.04169 -0.00648 -0.00773 -0.00695 -0.00184 0.05025 -0.04911 0.01975 -0.00682 -0.00445 0.00267 -0.03092 0.00708 0.02326 -0.01561 -0.00861 0.02255 0.00817 0.01502 0.00613 -0.02329 -0.00093 0.01923 -0.00515 -0.00645 0.02169 -0.01036 -0.00879 -0.00296 0.00860 0.00409 -0.00957 0.02772 0.01565 0.02852 0.02701 0.01074 -0.04846 0.03551 -0.04619 -0.04590 -0.04403 0.03901 0.08424 -0.16373 0.13441 0.00066 -0.00050 -0.00049 1.19452 -1.33218 -0.58991 -0.00008 0.00854 0.00095 -0.00011 -0.00006 -0.00020 0.15009 -0.33745 0.30436 -0.11323 -0.12240 -0.00303 0.08267 0.04567 0.02656 -0.00740 0.06423 -0.01152 -0.04180 -0.14335 0.12511 0.01777 0.02329 0.02431 0.00457 -0.12978 0.12511 -0.02679 0.00838 -0.00137 -0.01835 0.08131 -0.01767 -0.07023 0.02816 0.01392 -0.10885 -0.02275 -0.04085 -0.06476 0.10107 -0.03132 -0.06888 0.05959 0.02951 -0.07710 0.07576 0.01789 -0.01099 -0.02945 -0.03666 0.02325 -0.13772 -0.12578 -0.18277 -0.12981 -0.10760 0.26862 -0.23362 0.32831 0.28561 0.32094 -0.28846 -0.74027 1.44159 -1.19606 0.01137 -0.00427 0.00036 -0.27705 0.31527 0.14291 0.00025 -0.00639 -0.00067 -0.00003 0.00156 0.00087 0.11187 -0.27595 0.24749 -0.11437 -0.13168 -0.01173 0.09137 0.03748 0.01635 -0.00997 0.08948 -0.00863 -0.04853 -0.19931 0.15633 0.03647 0.04759 0.00289 0.01788 -0.62199 0.64255 -0.42070 0.19237 0.20360 0.06387 0.45728 -0.07713 -0.21302 0.32349 0.25746 0.07049 -0.10751 -0.22586 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-0.06227 0.06749 -0.02123 -0.02663 0.03825 0.03910 -0.09966 0.07051 -0.22260 -0.05711 -0.22445 0.14657 -0.35278 -0.06938 -0.12027 0.19611 0.04376 -0.22572 -0.37161 -0.03969 -0.92367 -0.44577 -0.10696 0.62401 0.03912 0.19801 -0.21971 -0.41837 -0.34637 0.00216 0.00119 -0.00863 -0.01313 -0.01493 0.00642 -0.00008 -0.00001 0.00066 -0.00002 0.00058 0.00115 0.00090 0.00730 0.00149 -0.02543 0.03581 -0.06884 0.06427 -0.07225 0.01039 -0.08310 0.04588 -0.01798 0.01411 0.06765 0.07127 -0.00165 0.01026 0.03937 -0.00006 0.53167 0.80120 -0.35066 -1.00216 0.65644 0.14279 -0.17853 0.04259 0.22642 -0.61408 -0.08127 0.18877 -0.38437 0.40909 -0.55671 -0.20042 -0.32005 0.01525 -0.17488 0.11713 -0.03684 0.00112 0.06085 0.17046 -0.13457 0.35430 -0.26281 -0.74229 -0.87337 1.06882 0.83346 0.76086 0.80440 0.05607 0.28034 -0.43453 0.69778 -0.05040 0.22674 0.22412 0.18844 -0.03135 0.04231 0.00673 -0.02081 -0.01388 0.01531 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|12 H 1S|2S 1.13229 0.85953 0.94676 0.88812 1.14746 1.17579 1.14377 0.39686 0.36103 0.35390 1.13229 0.85953 0.94675 0.88808 1.14743 1.17561 1.14404 0.39680 0.36079 0.35416 1.13254 0.85914 0.98100 0.84970 1.35522 1.08239 0.93686 0.43628 0.19604 0.34183 1.17461 0.81391 0.80048 0.30521 0.95063 0.87460 0.65092 0.09770 0.04249 0.15580 1.17427 0.81423 0.74543 0.59313 0.79912 0.87859 0.97547 0.06881 0.09785 0.24131 1.17427 0.81423 0.74545 0.59301 0.79917 0.87866 0.97551 0.06881 0.09790 0.24129 0.51436 0.24118 0.51687 0.26806 0.51439 0.24119 0.51691 0.26796 0.49479 0.15232 0.49478 0.15232 0.0001 -3.1496 0.0000 3.1496 -44.8267 -36.2125 -30.9315 0.0048 8.3899 -0.0009 -7.5032 1.1111 6.3920 0.0048 8.3899 -0.0009 0.0006 1.3713 -0.0034 0.0054 8.7311 -0.0020 -0.0084 1.7075 -0.0024 6.3332 -692.2391 -160.0424 -43.4671 0.0265 47.5988 0.0024 0.0051 -0.0588 -0.0036 -114.7193 -88.0140 -28.6528 0.0014 0.5345 -0.0026 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12OOO1C3CCHHHHHH/rB:;;s3;s1s4;s2s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;; 0.000000 4.924399 0.000000 2.714946 2.714935 0.000000 2.465201 2.465199 1.265482 0.000000 1.445840 3.883162 2.417953 1.524065 0.000000 3.883156 1.445841 2.417954 1.524065 2.642671 0.000000 2.094166 4.226904 3.177204 2.164016 1.108810 2.865030 0.000000 2.110262 4.189690 3.090901 2.145748 1.112863 2.932046 1.788332 0.000000 4.226961 2.094192 3.177184 2.164013 2.865072 1.108810 3.109133 2.722285 0.000000 4.189598 2.110243 3.090920 2.145746 2.931991 1.112863 2.722178 3.378951 1.788334 0.000000 0.997756 4.681961 2.135128 2.374564 1.989725 3.896412 2.786161 2.701317 4.388586 4.335168 0.000000 4.681962 0.997759 2.135121 2.374567 3.896419 1.989734 4.388540 4.335250 2.786189 2.701305 4.250308 0.000000 9.4242036 1.9774895 1.6712367 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= 71 71 71 71 71 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 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 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= 1176 NPrTT= 6030 LenC2= 1148 LenP2D= 4483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.20D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 71 71 71 71 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -342.971552481475 -343.019939110771 -0.048386629296 -343.099400956144 -0.079461845373 -342.832327553104 0.267073403040 -343.110959082847 -0.278631529743 -343.135722930210 -0.024763847363 -343.136288503260 -0.000565573049 -343.136333722861 -0.000045219601 -343.136334650712 -0.000000927851 -343.136342903635 -0.000008252923 -343.136342910683 -0.000000007047 -343.136342921592 -0.000000010910 -343.136342932552 -0.000000010959 -343.136342932934 -0.000000000382 -343.136342932935 -0.000000000001 -343.136342932933 0.000000000002 -343.136342933 16 3.421543677179e+02 -1.287775454132e+03 3.618292633902e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384034. IVT= 35134 IEndB= 35134 NGot= 2818572288 MDV= 2815082649 LenX= 2815082649 LenY= 2815077024 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09539025e-05 -1.23913973e+00 1.15023560e-05 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 6 6 6 1 1 1 1 1 1 -0.026627116 0.002417990 0.013520774 0.026682900 0.002477721 -0.013507028 0.000000189 0.034205304 -0.000031794 -0.000006823 -0.028408794 0.000118345 0.004723989 0.000477918 -0.002011808 -0.004758644 0.000466335 0.001879466 -0.002093838 -0.005340639 0.004933008 0.006479445 -0.014368401 -0.006718464 0.002100811 -0.005386509 -0.004945875 -0.006501901 -0.014415536 0.006785432 -0.003199989 0.013929355 -0.009514544 0.003200979 0.013945255 0.009492488 0.034205304 0.011928870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -343.155416719990 -343.155437851268 -0.000021131278 -343.155437717767 0.000000133501 -343.155437978206 -0.000000260439 -343.155438079883 -0.000000101677 -343.155438081692 -0.000000001809 -343.155438081745 -0.000000000053 -343.155438081755 -0.000000000009 -343.155438082 8 3.416796581677e+02 -1.280924549981e+03 3.585110879078e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384034. IVT= 35134 IEndB= 35134 NGot= 2818572288 MDV= 2815082649 LenX= 2815082649 LenY= 2815077024 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.808085 -18.773237 -18.773237 -10.027666 -9.979923 -9.979899 -1.008163 -0.948359 -0.938937 -0.718299 -0.646204 -0.532113 -0.492837 -0.463165 -0.458213 -0.427536 -0.418208 -0.383608 -0.350978 -0.320286 -0.292786 -0.259867 -0.238589 -0.232656 -0.103815 0.013221 0.070782 0.075573 0.095631 0.104920 0.142017 0.157564 0.162794 0.177473 0.185272 0.230719 0.247975 0.256587 0.279610 0.345252 0.347976 0.368095 0.381394 0.469976 0.470993 0.589000 0.600191 0.635203 0.659066 0.668082 0.740497 0.810845 0.814307 0.825442 0.887428 0.890088 0.931583 0.934084 1.007697 1.029674 1.055123 1.087949 1.201625 1.532972 1.596870 1.656967 22.319694 22.538690 22.548964 41.447481 41.472544 41.483455 29.117713 29.118812 29.118803 15.955819 15.956533 15.959208 2.527050 2.527587 2.692724 1.693435 1.747762 1.811140 1.545179 1.068704 1.922642 1.609456 1.138086 2.032480 1.886332 2.299791 2.426493 2.228356 2.230562 2.225162 2.029921 1.770838 1.810452 1.283073 1.708175 1.209226 1.579392 1.820421 1.437073 2.062934 1.215638 1.973995 1.550648 1.273331 1.175484 2.009117 2.546889 2.849653 1.133374 1.807602 3.395467 2.722793 2.290836 2.629328 2.492608 2.202998 2.677513 3.103473 2.742452 2.872324 2.959893 2.662177 2.442961 2.754298 2.865659 2.628543 2.532180 2.953400 2.746622 4.965338 4.825480 4.826895 57.418918 57.374322 57.396498 105.852907 105.851497 105.846287 3.416796581677D+02 PT840.100S 2017-04-13T03:43:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C H H H H H H -0.405509 -0.405490 -0.171005 0.133649 -0.388215 -0.388284 0.244453 0.215065 0.244416 0.215132 0.352887 0.352901 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0.06880 0.00014 0.09939 -0.07910 0.00220 -0.01420 -0.00225 0.04928 -0.03836 0.08271 -0.01713 0.00830 0.00885 0.32430 -0.52438 -0.09005 0.92075 -0.77017 -0.46417 0.49285 0.08335 0.52414 -0.34737 -0.47329 -0.16643 -0.02637 0.03773 -0.48209 -0.22385 0.16390 -0.00458 -0.43734 -0.29349 0.14832 0.11090 -0.02985 0.23177 0.07610 0.12611 -0.56980 0.31785 -0.00647 0.80104 -0.95756 0.48243 1.02546 -1.42323 0.44927 -0.22431 0.79980 0.21126 -0.05758 0.11787 0.15547 -0.03015 0.03888 -0.02127 -0.03326 0.03072 0.02085 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|12 H 1S|2S 1.13235 0.85950 0.94794 0.89900 1.08901 0.99354 1.35912 0.40056 0.22277 0.53636 1.13235 0.85950 0.94794 0.89900 1.08902 0.99352 1.35913 0.40056 0.22275 0.53637 1.13257 0.85915 0.97633 0.87850 1.31675 1.06545 0.97667 0.46234 0.21277 0.37424 1.17469 0.81393 0.80411 0.33430 0.94611 0.85596 0.63753 0.09477 0.03086 0.17196 1.17433 0.81427 0.74400 0.61187 0.78087 0.87580 0.96484 0.06381 0.09454 0.20418 1.17433 0.81427 0.74400 0.61187 0.78088 0.87580 0.96483 0.06382 0.09455 0.20416 0.50646 0.26239 0.50497 0.26556 0.50646 0.26239 0.50497 0.26556 0.47122 0.16125 0.47122 0.16125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C H H H H H H -0.440140 -0.440141 -0.254782 0.135781 -0.328509 -0.328509 0.231146 0.229467 0.231147 0.229467 0.367536 0.367537 0.00000 3.43056078e-06 -7.40751654e-01 2.68400416e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.8828 0.0007 1.8828 -51.2372 -31.9215 -34.7057 -0.0005 -0.4679 -0.0006 -11.9490 7.3666 4.5824 -0.0005 -0.4679 -0.0006 -0.0002 9.1464 0.0025 0.0014 15.2882 -0.0049 -0.0011 2.0726 0.0002 1.2615 -778.5641 -159.5774 -48.3000 -0.0220 -36.6653 -0.0112 0.0274 -25.9878 0.0177 -101.1707 -113.3921 -30.7655 -0.0041 -7.3816 -0.0056 0 -343.1554381 5.239E-9 1.837E-5 -8.8838062,5.4769082,3.406898,-0.0003741,-0.3479091,-0.0004206 C01 [X(C3H6O3)] 0.0000034 -0.7407517 0.0002684 @ -0.000017392 0.000031772 -0.000007581 0.000017793 0.000031481 0.000003853 -0.000000359 0.000054281 0.000000442 -0.000000278 -0.000051207 0.000001801 0.000013185 -0.000028312 -0.000020776 -0.000013780 -0.000024584 0.000025131 -0.000009011 0.000002660 0.000003718 -0.000003604 0.000006931 0.000005551 0.000011678 0.000003748 -0.000004161 0.000002056 0.000005487 -0.000006537 -0.000001382 -0.000014709 -0.000007097 0.000001094 -0.000017547 0.000005656 84.0303 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12OOO1C3CCHHHHHH/rB:;;s3;s1s4;s2s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000000670 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0303 0 1 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12OOO1C3CCHHHHHH/rB:;;s3;s1s4;s2s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7360.inp" -scrdir="/scratch/" chk=000000670-Freq.chk nprocshared=8 mem=21GB #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 000000670 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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| 0.000061 0.000025 0.012540 0.006404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.494593e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 237.5783553554 72 168 72 24 24 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 84.0303 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12OOO1C3CCHHHHHH/rB:;;s3;s1s4;s2s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;; 0.000000 4.924400 0.000000 2.714946 2.714936 0.000000 2.465202 2.465199 1.265482 0.000000 1.445840 3.883163 2.417953 1.524065 0.000000 3.883156 1.445841 2.417954 1.524066 2.642671 0.000000 2.094166 4.226905 3.177204 2.164016 1.108810 2.865030 0.000000 2.110262 4.189690 3.090901 2.145748 1.112864 2.932047 1.788332 0.000000 4.226961 2.094192 3.177184 2.164013 2.865073 1.108811 3.109134 2.722285 0.000000 4.189599 2.110243 3.090921 2.145746 2.931991 1.112863 2.722178 3.378951 1.788335 0.000000 0.997756 4.681961 2.135127 2.374563 1.989724 3.896411 2.786161 2.701316 4.388586 4.335167 0.000000 4.681962 0.997758 2.135122 2.374567 3.896419 1.989733 4.388539 4.335250 2.786189 2.701304 4.250307 0.000000 C3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12OOO1C3CCHHHHHH/rB:;;s3;s1s4;s2s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;; 9.4242058 1.9774889 1.6712364 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= 1176 NPrTT= 6030 LenC2= 1148 LenP2D= 4483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.20D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 71 71 71 71 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -343.004580777886 -343.047704258260 -0.043123480374 -343.118646471026 -0.070942212766 -342.803446741223 0.315199729803 -343.123253809688 -0.319807068465 -343.155020464380 -0.031766654692 -343.155365569741 -0.000345105361 -343.155410935118 -0.000045365377 -343.155412785648 -0.000001850530 -343.155437479402 -0.000024693754 -343.155437459907 0.000000019495 -343.155437497006 -0.000000037099 -343.155437500448 -0.000000003442 -343.155437501018 -0.000000000571 -343.155437501036 -0.000000000017 -343.155437501034 0.000000000002 -343.155437501 16 3.416796617060e+02 -1.280924541844e+03 3.585110872817e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384154. IVT= 35254 IEndB= 35254 NGot= 2818572288 MDV= 2815082529 LenX= 2815082529 LenY= 2815076904 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= 2628 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= 2818572092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4355242. 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= 2628 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= 2.95D-15 2.56D-09 XBig12= 7.15D+01 5.65D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.95D-15 2.56D-09 XBig12= 4.37D+01 2.34D+00. 36 vectors produced by pass 2 Test12= 2.95D-15 2.56D-09 XBig12= 7.59D-02 6.93D-02. 36 vectors produced by pass 3 Test12= 2.95D-15 2.56D-09 XBig12= 2.55D-05 8.79D-04. 20 vectors produced by pass 4 Test12= 2.95D-15 2.56D-09 XBig12= 3.46D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 2.95D-15 2.56D-09 XBig12= 5.90D-13 1.33D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 168 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 51.105 0.000 48.436 0.075 0.000 27.931 74.927 0.000 96.729 -0.397 0.000 41.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT95.100S 2017-04-13T03:44:12.000+02:00 -18.80808 -18.77324 -18.77324 -10.02767 -9.97992 -9.97990 -1.00816 -0.94836 -0.93894 -0.71830 -0.64620 -0.53211 -0.49284 -0.46317 -0.45821 -0.42754 -0.41821 -0.38361 -0.35098 -0.32029 -0.29279 -0.25987 -0.23859 -0.23266 -0.10382 0.01321 0.07078 0.07557 0.09563 0.10491 0.14201 0.15756 0.16279 0.17747 0.18527 0.23070 0.24797 0.25657 0.27959 0.34525 0.34797 0.36809 0.38139 0.46995 0.47098 0.58900 0.60018 0.63520 0.65906 0.66807 0.74049 0.81085 0.81431 0.82544 0.88741 0.89009 0.93158 0.93409 1.00769 1.02968 1.05511 1.08795 1.20160 1.53295 1.59687 1.65697 22.31969 22.53869 22.54897 41.44748 41.47255 41.48346 1-A. 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