Gaussian 09 GINC-KIMIK2075 CBGUSER 000205834 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:10,19,18,17,16,14,8,11,15,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s4s14;s13;s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3789.inp" -scrdir="/scratch/" chk=000205834.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205834 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 13 14 14 15 16 16 17 18 18 18 19 19 19 9 13 18 12 15 19 7 12 22 9 12 26 8 9 10 11 20 21 23 24 25 13 14 16 15 27 17 17 28 29 30 31 32 33 34 35 1.2026 1.3895 1.4472 1.2067 1.3794 1.4475 1.5005 1.4141 1.0265 1.4185 1.4435 1.0155 1.5426 1.5699 1.5212 1.5001 1.1156 1.1139 1.0995 1.0991 1.0985 1.4239 1.3887 1.3924 1.4145 1.0902 1.3951 1.4027 1.0872 1.0854 1.0936 1.0936 1.0994 1.0984 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 13 15 7 7 12 9 9 12 5 5 5 8 8 9 7 7 7 11 11 20 1 1 6 7 7 7 23 23 24 8 8 13 3 3 5 2 2 11 11 11 15 4 4 14 13 13 17 15 15 16 2 2 2 30 30 31 4 4 4 33 33 34 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 12 22 22 12 26 26 8 9 10 9 10 10 11 20 21 20 21 21 6 7 7 23 24 25 24 25 25 13 14 14 5 6 6 11 16 16 15 27 27 14 17 17 17 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.8021 117.6791 111.6642 118.2162 119.8209 112.2673 124.8093 122.8712 112.2861 102.3208 110.0824 108.4468 113.7199 109.3268 113.5034 109.816 108.7147 109.0473 110.1859 105.2477 124.5956 129.1073 106.295 111.4484 111.8621 111.2905 106.6754 107.5615 107.7597 120.703 121.1045 118.1832 128.1099 125.0669 106.7655 112.9046 125.1142 121.9774 119.6424 121.5084 118.8488 112.1588 125.9663 121.8749 119.5388 121.3435 119.1176 118.7818 121.7584 119.4598 110.382 110.4598 101.6545 112.0406 110.8965 110.9508 101.6671 110.4022 110.4204 110.9301 110.9067 112.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 18 18 13 13 13 19 19 15 15 15 12 12 12 22 22 22 7 7 22 22 12 12 26 26 9 9 26 26 5 5 5 9 9 9 10 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 7 7 20 20 21 21 8 8 14 14 8 8 13 13 2 2 11 11 11 11 27 27 4 4 14 14 13 13 28 28 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 18 18 18 15 15 19 19 19 7 7 7 7 7 7 12 12 12 12 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 11 16 30 31 32 14 17 33 34 35 8 9 10 8 9 10 3 6 3 6 1 7 1 7 3 5 3 5 11 20 21 11 20 21 11 20 21 1 6 1 6 1 6 23 24 25 23 24 25 23 24 25 13 14 13 14 13 14 2 16 2 16 15 27 15 27 17 28 17 28 4 17 4 17 16 29 16 29 15 29 15 29 -175.096 5.6022 60.8272 -63.6374 178.547 179.374 -0.6989 -179.6889 62.5374 -61.9343 107.8551 -8.2198 -124.3582 -37.2678 -153.3428 90.5188 -174.3572 8.3214 -29.8621 152.8166 -179.8096 -0.3072 2.7583 -177.7393 177.7236 -4.8514 -4.7867 172.6383 72.443 -49.8993 -164.5586 -175.235 62.4227 -52.2366 -53.3891 -175.7314 69.6093 -175.5803 4.9475 65.6001 -113.872 -58.8971 121.6307 -68.4713 50.8576 171.461 58.5189 177.8478 -61.5489 179.8754 -60.7957 59.8077 -85.5873 95.5444 37.1798 -141.6885 152.227 -26.6413 2.2103 -178.4631 -178.8891 0.4376 178.7288 -1.0478 -0.1673 -179.9438 178.8607 -1.1018 -0.3811 179.6564 179.7781 -0.1525 -0.4394 179.6301 -179.7073 0.3243 0.2132 -179.7552 0.0519 -179.9789 -179.9847 -0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9588 LenP2D= 31236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.57D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00473 0.00535 0.00729 0.01007 0.01063 0.01180 0.01232 0.01287 0.01516 0.01807 0.01953 0.01964 0.02010 0.02057 0.02086 0.02103 0.02117 0.02148 0.02447 0.02539 0.04109 0.04249 0.05200 0.05646 0.05702 0.05758 0.06534 0.08055 0.09600 0.09919 0.09962 0.10597 0.10618 0.12240 0.12847 0.13647 0.15545 0.15925 0.15960 0.15995 0.16000 0.16000 0.16001 0.16002 0.16008 0.16016 0.16037 0.16081 0.16653 0.18455 0.22386 0.22991 0.23431 0.23612 0.24371 0.24533 0.24822 0.25015 0.25269 0.25517 0.26296 0.26930 0.28522 0.30028 0.31151 0.31706 0.32039 0.32166 0.33722 0.33755 0.33766 0.33861 0.33864 0.34064 0.34395 0.34400 0.34406 0.34785 0.35221 0.35395 0.36453 0.37707 0.38529 0.38740 0.40255 0.40628 0.41146 0.43270 0.43839 0.45022 0.45405 0.46104 0.47202 0.48550 0.49366 0.55432 0.81008 1.02435 RFO step: Lambda=-7.87660150D-08. 1 2 0.00089248 0.00000041 0.00000021 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.37188 2.68300 2.77328 2.37258 2.65409 2.76653 2.79669 2.61348 1.93960 2.63424 2.72168 1.92755 2.96670 2.94562 2.92341 2.87798 2.09147 2.08832 2.08464 2.08502 2.08611 2.70158 2.66212 2.66364 2.67898 2.06928 2.66883 2.67432 2.06692 2.06667 2.09003 2.09174 2.07914 2.07815 2.09351 2.09352 2.05733 2.04743 1.98496 2.08228 2.13641 1.97349 2.17995 2.12893 1.95843 1.77309 1.95970 1.90724 1.95788 1.89715 2.02406 1.87463 1.85796 1.92313 1.89838 1.87997 2.22490 2.20663 1.85156 1.92761 1.92636 1.91810 1.89549 1.89810 1.89758 2.14307 2.08613 2.05362 2.25910 2.18553 1.83852 2.02853 2.14549 2.10917 2.12767 2.09409 2.06137 2.01071 2.18249 2.08997 2.10496 2.10736 2.07086 2.08091 2.12120 2.08107 1.93362 1.94279 1.83613 1.91830 1.91754 1.91392 1.83545 1.94375 1.94317 1.91372 1.91407 1.91226 -2.97009 0.17296 0.97960 -1.16059 3.05087 3.13089 -0.00345 -3.13785 1.07374 -1.06614 2.00210 -0.03295 -2.05681 -0.73196 -2.76701 1.49232 -3.06655 0.06680 -0.34673 2.78662 -3.09748 0.05823 0.00152 -3.12595 3.05546 -0.07835 -0.04496 3.10443 1.43288 -0.72628 -2.73614 -2.89759 1.22644 -0.78343 -0.79237 -2.95153 1.32180 3.13977 -0.01575 1.06773 -2.08778 -1.07418 2.05349 -1.16133 0.93492 3.02766 1.06323 -3.12370 -1.03095 -3.10890 -1.01265 1.08010 -1.27762 1.89341 0.85610 -2.25606 2.91318 -0.19897 0.04311 -3.09990 -3.12741 0.01277 3.10758 -0.02151 -0.00607 -3.13516 3.13018 -0.00887 -0.00990 3.13424 -3.13836 -0.00360 -0.00904 3.12572 3.14077 -0.00078 0.00673 -3.13482 -0.00007 3.14149 3.13903 -0.00260 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00009 0.00002 0.00002 0.00001 0.00000 -0.00005 -0.00009 0.00002 -0.00003 0.00005 0.00001 0.00010 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00004 0.00002 -0.00013 0.00020 0.00000 0.00003 -0.00004 -0.00009 0.00002 0.00010 0.00007 -0.00001 -0.00008 0.00001 -0.00011 0.00003 0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00006 -0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00004 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00012 0.00009 -0.00005 -0.00007 -0.00008 0.00000 0.00000 0.00004 0.00004 0.00004 -0.00006 -0.00011 -0.00007 -0.00032 -0.00037 -0.00033 -0.00050 0.00019 -0.00032 0.00037 0.00067 0.00015 0.00043 -0.00009 0.00044 -0.00021 0.00067 0.00001 0.00078 0.00082 0.00088 0.00078 0.00083 0.00088 0.00072 0.00077 0.00082 -0.00054 -0.00003 -0.00047 0.00004 -0.00045 0.00006 0.00010 0.00012 0.00009 0.00005 0.00007 0.00004 0.00007 0.00010 0.00007 0.00062 0.00036 0.00050 0.00024 0.00053 0.00026 0.00001 -0.00020 0.00027 0.00006 0.00011 0.00013 -0.00014 -0.00012 -0.00018 -0.00004 0.00004 0.00018 0.00011 0.00012 0.00009 0.00010 0.00000 -0.00012 -0.00001 -0.00012 -0.00006 0.00004 -0.00020 -0.00009 -0.00003 -0.00017 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 -0.00007 -0.00005 -0.00006 -0.00001 -0.00026 0.00005 -0.00001 0.00009 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00006 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00021 -0.00013 0.00005 0.00020 -0.00028 -0.00004 -0.00001 0.00004 0.00012 -0.00009 -0.00017 0.00011 0.00001 0.00003 -0.00004 0.00020 0.00002 -0.00008 -0.00013 0.00005 0.00000 -0.00006 0.00006 -0.00007 0.00004 0.00009 0.00000 -0.00004 -0.00001 0.00008 -0.00007 -0.00002 -0.00003 0.00003 0.00001 0.00009 -0.00009 0.00000 0.00001 0.00005 -0.00006 -0.00003 0.00002 0.00000 0.00003 -0.00005 0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 0.00008 0.00006 -0.00004 -0.00004 -0.00001 0.00005 0.00003 0.00001 0.00087 0.00083 -0.00039 -0.00030 -0.00033 0.00003 0.00005 -0.00013 -0.00015 -0.00013 0.00023 0.00010 0.00020 0.00037 0.00025 0.00034 -0.00034 0.00004 -0.00036 0.00003 0.00035 0.00026 0.00028 0.00019 0.00017 -0.00020 0.00024 -0.00012 -0.00026 -0.00027 -0.00043 -0.00024 -0.00026 -0.00042 -0.00012 -0.00014 -0.00030 -0.00030 -0.00021 -0.00043 -0.00034 -0.00053 -0.00045 0.00013 0.00010 0.00016 0.00015 0.00012 0.00019 0.00031 0.00028 0.00035 0.00016 0.00040 0.00032 0.00057 0.00025 0.00050 0.00017 0.00020 -0.00008 -0.00004 -0.00008 -0.00017 0.00016 0.00006 0.00000 -0.00011 -0.00004 -0.00015 -0.00017 -0.00019 -0.00007 -0.00009 0.00008 0.00013 0.00010 0.00015 0.00001 -0.00004 0.00012 0.00006 0.00001 -0.00007 0.00001 0.00002 0.00000 0.00002 -0.00006 -0.00012 -0.00005 -0.00008 -0.00001 0.00000 -0.00016 0.00002 0.00004 0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00020 -0.00009 0.00007 0.00007 -0.00008 -0.00004 0.00003 0.00000 0.00002 -0.00008 -0.00007 0.00018 0.00000 -0.00005 -0.00003 0.00008 0.00006 -0.00006 -0.00008 0.00003 0.00003 -0.00006 0.00004 -0.00005 0.00002 0.00005 0.00001 -0.00003 -0.00001 0.00007 -0.00005 -0.00002 0.00003 0.00000 -0.00002 0.00012 -0.00013 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00075 0.00093 -0.00044 -0.00037 -0.00041 0.00003 0.00005 -0.00009 -0.00010 -0.00009 0.00017 0.00000 0.00013 0.00005 -0.00012 0.00001 -0.00085 0.00024 -0.00068 0.00040 0.00102 0.00041 0.00071 0.00010 0.00061 -0.00041 0.00091 -0.00011 0.00052 0.00055 0.00044 0.00054 0.00057 0.00046 0.00060 0.00062 0.00052 -0.00085 -0.00024 -0.00091 -0.00030 -0.00099 -0.00038 0.00023 0.00022 0.00026 0.00020 0.00019 0.00023 0.00039 0.00038 0.00042 0.00078 0.00076 0.00082 0.00081 0.00078 0.00077 0.00018 0.00000 0.00019 0.00002 0.00003 -0.00004 0.00002 -0.00006 -0.00019 -0.00015 0.00000 0.00004 -0.00006 -0.00007 0.00001 0.00000 0.00007 0.00001 0.00008 0.00003 -0.00005 0.00001 -0.00009 -0.00003 2.37189 2.68292 2.77328 2.37260 2.65409 2.76655 2.79663 2.61337 1.93955 2.63416 2.72167 1.92755 2.96654 2.94564 2.92345 2.87805 2.09146 2.08832 2.08465 2.08501 2.08611 2.70161 2.66211 2.66360 2.67899 2.06929 2.66883 2.67431 2.06694 2.06667 2.09002 2.09175 2.07913 2.07814 2.09350 2.09352 2.05713 2.04734 1.98503 2.08235 2.13633 1.97345 2.17998 2.12894 1.95845 1.77301 1.95963 1.90742 1.95788 1.89710 2.02402 1.87472 1.85802 1.92308 1.89830 1.88001 2.22493 2.20657 1.85160 1.92756 1.92638 1.91815 1.89550 1.89807 1.89757 2.14314 2.08608 2.05361 2.25913 2.18553 1.83850 2.02866 2.14536 2.10917 2.12767 2.09411 2.06134 2.01071 2.18249 2.08997 2.10497 2.10732 2.07089 2.08090 2.12123 2.08105 1.93359 1.94277 1.83613 1.91826 1.91758 1.91396 1.83543 1.94374 1.94317 1.91374 1.91408 1.91225 -2.96934 0.17388 0.97916 -1.16095 3.05046 3.13093 -0.00341 -3.13794 1.07364 -1.06624 2.00227 -0.03295 -2.05668 -0.73191 -2.76713 1.49233 -3.06740 0.06704 -0.34742 2.78702 -3.09645 0.05864 0.00223 -3.12585 3.05607 -0.07876 -0.04404 3.10432 1.43340 -0.72573 -2.73570 -2.89705 1.22700 -0.78296 -0.79177 -2.95090 1.32232 3.13893 -0.01599 1.06683 -2.08809 -1.07517 2.05310 -1.16111 0.93514 3.02792 1.06343 -3.12351 -1.03072 -3.10852 -1.01227 1.08051 -1.27684 1.89417 0.85692 -2.25525 2.91396 -0.19821 0.04328 -3.09990 -3.12721 0.01279 3.10761 -0.02155 -0.00606 -3.13522 3.12999 -0.00902 -0.00990 3.13427 -3.13842 -0.00367 -0.00903 3.12572 3.14084 -0.00077 0.00681 -3.13480 -0.00012 3.14149 3.13894 -0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000013 0.004131 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.621606e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 13 14 14 15 16 16 17 18 18 18 19 19 19 9 13 18 12 15 19 7 12 22 9 12 26 8 9 10 11 20 21 23 24 25 13 14 16 15 27 17 17 28 29 30 31 32 33 34 35 1.2551 1.4198 1.4676 1.2555 1.4045 1.464 1.4799 1.383 1.0264 1.394 1.4403 1.02 1.5699 1.5588 1.547 1.523 1.1068 1.1051 1.1031 1.1033 1.1039 1.4296 1.4087 1.4095 1.4177 1.095 1.4123 1.4152 1.0938 1.0936 1.106 1.1069 1.1002 1.0997 1.1078 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 13 15 7 7 12 9 9 12 5 5 5 8 8 9 7 7 7 11 11 20 1 1 6 7 7 7 23 23 24 8 8 13 3 3 5 2 2 11 11 11 15 4 4 14 13 13 17 15 15 16 2 2 2 30 30 31 4 4 4 33 33 34 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 12 22 22 12 26 26 8 9 10 9 10 10 11 20 21 20 21 21 6 7 7 23 24 25 24 25 25 13 14 14 5 6 6 11 16 16 15 27 27 14 17 17 17 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.8762 117.3091 113.7297 119.3061 122.4074 113.0728 124.902 121.9789 112.2095 101.5905 112.2825 109.2771 112.1784 108.6988 115.9698 107.4086 106.453 110.1874 108.7692 107.7146 127.4775 126.4304 106.0867 110.444 110.3725 109.8989 108.6035 108.753 108.723 122.7889 119.5266 117.664 129.4371 125.2219 105.3393 116.2263 122.9273 120.8464 121.9063 119.9823 118.1077 115.205 125.0474 119.7463 120.6053 120.7428 118.6517 119.2275 121.5361 119.2364 110.7882 111.3134 105.2024 109.9103 109.8669 109.6594 105.1633 111.3689 111.3352 109.6481 109.6683 109.5642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 18 18 13 13 13 19 19 15 15 15 12 12 12 22 22 22 7 7 22 22 12 12 26 26 9 9 26 26 5 5 5 9 9 9 10 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 7 7 20 20 21 21 8 8 14 14 8 8 13 13 2 2 11 11 11 11 27 27 4 4 14 14 13 13 28 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 18 18 18 15 15 19 19 19 7 7 7 7 7 7 12 12 12 12 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 11 16 30 31 32 14 17 33 34 35 8 9 10 8 9 10 3 6 3 6 1 7 1 7 3 5 3 5 11 20 21 11 20 21 11 20 21 1 6 1 6 1 6 23 24 25 23 24 25 23 24 25 13 14 13 14 13 14 2 16 2 16 15 27 15 27 17 28 17 28 4 17 4 17 16 29 16 29 15 29 15 -170.1733 9.9097 56.1269 -66.4967 174.802 179.387 -0.1979 -179.7856 61.5208 -61.0856 114.7119 -1.8879 -117.8465 -41.938 -158.5378 85.5036 -175.7005 3.8273 -19.8664 159.6614 -177.4723 3.3366 0.0874 -179.1038 175.0647 -4.4889 -2.5759 177.8705 82.0979 -41.6129 -156.7695 -166.0197 70.2696 -44.887 -45.3993 -169.11 75.7334 179.8956 -0.9022 61.1766 -119.6212 -61.5461 117.6561 -66.5395 53.5668 173.4724 60.9187 -178.975 -59.0693 -178.127 -58.0207 61.885 -73.2022 108.4845 49.0508 -129.2625 166.9129 -11.4004 2.4699 -177.6113 -179.1872 0.7316 178.0511 -1.2325 -0.3479 -179.6316 179.346 -0.5082 -0.5673 179.5785 -179.8148 -0.2062 -0.5182 179.0904 179.953 -0.0448 0.3856 -179.6122 -0.004 179.9939 179.8532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:10,19,18,17,16,14,8,11,15,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s4s14;s13;s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.447425 0.000000 4.620878 4.132377 0.000000 7.229335 5.512450 8.697112 0.000000 3.572542 2.827246 2.358386 6.402481 0.000000 2.322806 4.558685 2.354044 7.991573 2.293692 0.000000 2.508466 3.303980 3.583398 5.620348 1.500550 2.392948 0.000000 3.133189 2.731097 4.486981 4.832012 2.527233 3.411667 1.542597 0.000000 1.202592 4.464203 3.527279 6.925912 2.391957 1.418483 1.569867 2.525201 0.000000 3.093042 4.297515 4.622260 5.151070 2.476526 3.474407 1.521176 2.565437 2.521733 0.000000 4.533515 2.344837 5.295351 3.611893 3.164061 4.693646 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85922 0.97420 0.82509 1.29190 1.08554 1.03809 0.41933 0.23379 0.31738 1.13226 0.85941 0.93692 0.90956 1.14657 0.99926 1.30925 0.36550 0.15960 0.48695 1.13242 0.85927 0.97246 0.81723 1.21209 1.10124 1.10795 0.35808 0.26807 0.37409 1.13229 0.85938 0.94357 0.89317 1.00078 1.15543 1.29399 0.15860 0.36748 0.45651 1.15923 0.83106 0.82441 0.76158 0.95164 0.98004 1.15823 0.13501 0.16189 0.42725 1.15920 0.83109 0.83132 0.71562 0.99370 1.00409 1.11323 0.20511 0.15736 0.41594 1.17441 0.81390 0.73699 0.52055 0.88457 0.79841 0.86793 0.02722 -0.06185 0.02273 1.17421 0.81408 0.71811 0.72073 0.86717 0.94616 0.88196 0.06899 0.26556 0.13881 1.17453 0.81393 0.79268 0.22603 0.88333 0.83999 0.76962 0.12385 0.08101 0.14499 1.17419 0.81425 0.72491 0.70856 0.93194 0.90568 0.89619 0.21772 0.17148 0.19757 1.17432 0.81384 0.75196 0.37398 0.91132 0.90513 0.79786 -0.10289 -0.22734 0.18671 1.17446 0.81442 0.79281 0.13292 0.86753 0.85004 0.79373 0.16184 0.10326 0.16409 1.17436 0.81382 0.76766 0.33701 0.83958 0.87483 0.85213 0.02749 -0.03839 0.18988 1.17431 0.81394 0.74804 0.56657 0.90163 0.94589 0.79741 0.11338 0.23604 0.23186 1.17440 0.81396 0.77480 0.29634 0.85808 0.86742 0.83341 -0.06978 -0.04402 0.17629 1.17426 0.81403 0.74319 0.53684 0.90298 0.94279 0.81274 0.03852 0.14148 0.25634 1.17426 0.81407 0.74211 0.54702 0.93232 0.90387 0.82445 0.14742 0.03477 0.26863 1.17432 0.81427 0.75081 0.68563 0.98881 0.68994 0.97360 0.22665 0.05512 0.18196 1.17432 0.81428 0.75144 0.68030 0.72524 0.97663 0.95118 0.07504 0.21859 0.17195 0.50440 0.25487 0.50661 0.24610 0.48020 0.17341 0.51072 0.24639 0.51064 0.24660 0.51016 0.25831 0.48582 0.17397 0.51333 0.21181 0.51815 0.23692 0.51829 0.23347 0.51618 0.25363 0.51723 0.26102 0.51234 0.23175 0.51378 0.24032 0.51723 0.26116 0.51712 0.26105 5.8474 2.3860 0.4845 6.3340 -103.8478 -111.6708 -114.3949 6.8085 6.9660 -6.0654 6.1234 -1.6996 -4.4237 6.8085 6.9660 -6.0654 111.1996 53.9520 -6.9059 46.2807 -34.9482 3.3494 -3.5753 -1.9122 4.3851 21.9316 -4483.0904 -1696.5776 -401.4823 136.5800 158.3601 42.1587 -51.5784 -52.3430 -10.8841 -1341.1922 -980.4305 -375.6459 -95.3008 -30.1940 12.0473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:10,19,18,17,16,14,8,11,15,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s4s14;s13;s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636066 0.000000 4.718009 4.448475 0.000000 7.108320 5.639175 9.192475 0.000000 3.580134 2.805178 2.386416 6.849739 0.000000 2.376491 4.839745 2.395087 8.184564 2.245180 0.000000 2.515704 3.287266 3.619745 5.893452 1.479945 2.361580 0.000000 3.120705 2.882328 4.601808 4.910170 2.532057 3.466973 1.569912 0.000000 1.255143 4.632531 3.558851 7.026957 2.355191 1.393980 1.558753 2.551489 0.000000 3.097963 4.029834 4.651136 5.497863 2.513896 3.423680 1.547003 2.586781 2.523705 0.000000 4.491649 2.419409 5.565170 3.701862 3.324907 4.815741 2.622593 1.522963 3.939493 3.021467 0.000000 3.576992 3.910199 1.255514 8.125177 1.382995 1.440251 2.397965 3.488612 2.364557 3.496529 4.555126 0.000000 5.606513 1.419782 5.533350 4.222743 3.482602 5.402202 3.371052 2.592560 4.824206 3.779874 1.429615 4.757813 0.000000 5.027407 3.702267 6.878476 2.382886 4.573975 5.864883 3.609540 2.533501 4.776270 3.571880 1.408735 5.798209 2.428668 0.000000 6.420370 4.241144 7.952555 1.404484 5.644686 7.164055 4.855026 3.853819 6.130142 4.635448 2.470897 6.948134 2.822467 1.417653 0.000000 6.876585 2.485600 6.809148 3.762246 4.790504 6.780035 4.670747 3.881078 6.158869 4.792728 2.469214 6.094438 1.409536 2.806688 2.439077 0.000000 7.234737 3.771888 7.926052 2.499044 5.738450 7.562979 5.294814 4.385109 6.725488 5.164768 2.863097 7.078252 2.453711 2.447660 1.412284 1.415188 0.000000 7.036812 1.467554 5.065785 6.522836 3.929976 5.982023 4.676781 4.335091 5.974077 5.350930 3.755157 4.850920 2.473445 4.897479 5.129534 2.882365 4.295351 0.000000 8.550249 6.535332 10.372017 1.463985 8.042102 9.530783 7.205282 6.247942 8.418359 6.745596 4.918189 9.362479 5.131333 3.722356 2.450002 4.304703 2.890779 7.181429 0.000000 3.506618 2.742837 4.260870 5.643945 2.623498 3.414002 2.174676 1.106759 2.840130 3.509131 2.169717 3.315830 2.839823 3.308910 4.525008 4.179298 4.876369 4.064709 6.925124 0.000000 2.701870 3.949553 5.352985 4.795228 3.410908 3.785465 2.160695 1.105093 2.612763 2.917649 2.150276 4.181409 3.467840 2.588841 4.000482 4.609595 4.831974 5.390141 6.220894 1.786182 0.000000 4.498673 1.942273 2.750802 6.654794 1.026394 3.208127 2.175029 2.759118 3.308467 3.041167 3.129738 2.118414 2.868671 4.465005 5.351109 4.099145 5.205878 2.932909 7.732170 2.740228 3.803291 0.000000 4.136757 3.597292 5.097647 4.921217 2.834457 4.287163 2.191422 2.845431 3.494858 1.103146 2.701060 4.050704 3.182871 3.185061 3.987827 3.981807 4.338529 4.806601 6.038823 3.778918 3.359738 2.993874 0.000000 3.349378 4.712505 4.466270 6.491184 2.733882 3.343189 2.190659 3.543913 2.746112 1.103345 4.070708 3.426700 4.671680 4.658542 5.657489 5.664224 6.106565 5.918925 7.687292 4.341371 3.879551 3.373550 1.791894 0.000000 2.877383 4.800417 5.543363 5.138369 3.456455 3.946997 2.185038 2.822530 2.771521 1.103924 3.257991 4.331099 4.302749 3.412564 4.520301 5.222609 5.323893 6.183156 6.451261 3.853655 2.729709 4.024272 1.794044 1.793869 0.000000 2.745937 5.783005 2.709655 9.114107 3.215423 1.020015 3.354742 4.383322 2.147263 4.332437 5.786444 2.161209 6.393095 6.803252 8.130285 7.780084 8.563026 6.864568 10.483400 4.243144 4.578377 4.142344 5.248390 4.134184 4.759684 0.000000 4.608390 4.589325 7.237190 2.549974 4.968524 5.875666 3.755516 2.732703 4.634647 3.640822 2.173790 6.072946 3.430386 1.095017 2.161371 3.901368 3.426983 5.874957 4.010669 3.584268 2.330058 5.068052 3.515072 4.710842 3.161684 6.739550 0.000000 7.761407 2.751955 7.101286 4.654394 5.302254 7.408758 5.439960 4.770839 6.942851 5.593084 3.463637 6.551639 2.181582 3.900400 3.423308 1.093765 2.164127 2.555043 4.952283 4.934708 5.589257 4.466172 4.732252 6.362316 6.138880 8.397323 4.994970 0.000000 8.307730 4.652144 8.897744 2.799301 6.748429 8.629907 6.359033 5.478597 7.805152 6.143261 3.956553 8.096167 3.436672 3.449923 2.192317 2.170397 1.093633 4.926350 2.598606 5.945829 5.905181 6.159422 5.251297 7.040077 6.287090 9.634749 4.341517 2.473784 0.000000 7.640085 2.128160 5.940262 6.452772 4.806826 6.749217 5.391530 4.756224 6.660437 6.122519 4.039985 5.708819 2.750979 5.035279 5.108861 2.858551 4.179813 1.105995 7.000360 4.388175 5.723398 3.863851 5.568520 6.800772 6.847870 7.616294 6.034812 2.406443 4.696753 0.000000 7.588249 2.135372 5.562987 6.586055 4.361984 6.544007 5.116857 4.947296 6.512424 5.502777 4.193598 5.364402 2.833009 5.195798 5.231824 2.878369 4.241248 1.106901 7.101865 4.876244 6.002224 3.349654 4.792859 5.982899 6.370548 7.454278 6.220994 2.304802 4.722040 1.811704 0.000000 7.119739 2.052083 4.446213 7.515521 3.847003 5.735466 4.863555 4.717267 5.980227 5.703360 4.460950 4.486007 3.348486 5.725426 6.113323 3.954555 5.364489 1.100233 8.241745 4.279020 5.793890 2.878146 5.309428 6.139123 6.614101 6.523366 6.629020 3.648952 6.024223 1.805768 1.804212 0.000000 9.006946 7.525219 11.210544 2.048133 8.856894 10.199827 7.904004 6.954545 9.011191 7.372179 5.735569 10.149805 6.109014 4.430788 3.327760 5.370438 3.963200 8.239242 1.099709 7.672956 6.779347 8.629110 6.744822 8.296379 6.936804 11.121080 4.477544 6.048525 3.692292 8.062972 8.179751 9.287274 0.000000 8.857506 6.543660 10.381305 2.133652 8.054217 9.684466 7.325109 6.550230 8.630680 6.713591 5.158224 9.414082 5.189798 4.096008 2.775626 4.233911 2.879416 7.088824 1.107837 7.278876 6.651673 7.691342 5.883937 7.565044 6.514580 10.663888 4.516124 4.748133 2.392835 6.995422 6.840669 8.163528 1.804424 0.000000 9.056165 6.540590 10.611262 2.133243 8.356204 9.911299 7.622221 6.525359 8.862576 7.352178 5.147717 9.664152 5.183440 4.087375 2.772025 4.228570 2.875554 7.032281 1.107845 7.051676 6.562741 7.953546 6.636546 8.335788 7.145876 10.866977 4.502475 4.744146 2.391422 6.685768 7.003186 8.103263 1.804655 1.810134 0.000000 0.6648725 0.2164944 0.1720620 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9498 LenP2D= 30881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.71D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -913.857291589870 -913.744368734635 0.112922855235 -914.117597283558 -0.373228548923 -914.184755985708 -0.067158702150 -914.232030360003 -0.047274374296 -914.243042686111 -0.011012326107 -914.243711759768 -0.000669073657 -914.243767732752 -0.000055972984 -914.243775945919 -0.000008213167 -914.243789950715 -0.000014004796 -914.243789866839 0.000000083876 -914.243790399203 -0.000000532364 -914.243790522336 -0.000000123133 -914.243790538824 -0.000000016488 -914.243790540700 -0.000000001876 -914.243790540875 -0.000000000175 -914.243790540916 -0.000000000041 -914.243790540939 -0.000000000023 -914.243790541 18 9.108174339553e+02 -5.073102334240e+03 1.779538740167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30053507e+00 9.38739405e-01 1.90628237e-01 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003380747 -0.069019781 -0.034327133 -0.007092418 0.003459001 -0.000455115 -0.036749534 0.060497201 0.014583111 0.004617204 -0.010010163 -0.000110831 -0.012872867 -0.010736162 -0.013270019 0.024550749 0.000616764 0.007823663 -0.017899814 0.006732483 0.004838522 -0.001803127 -0.000773564 -0.019822184 -0.004426868 0.072347425 0.033206239 0.006263596 -0.008822816 0.007822806 0.002262175 0.000934996 -0.002758501 0.039216928 -0.055997297 -0.008452399 -0.003758316 -0.010789607 -0.001778536 0.003390781 0.004303417 0.001103488 -0.007413134 -0.011624448 -0.002860787 0.000529213 0.007438789 0.000731833 0.005753458 0.001543922 0.001563919 -0.014001709 -0.000263371 -0.004102209 -0.001629689 -0.014365745 -0.002248859 -0.000961711 -0.003298437 0.006106492 0.000105180 0.001469273 0.006153392 -0.004539884 0.000475985 -0.001297029 0.002355391 0.002244878 -0.000311611 -0.004314037 0.001027927 0.000020952 0.000526540 -0.003573698 -0.002993902 -0.003518483 0.000336684 -0.001422645 0.000377037 -0.002160285 -0.000763878 0.000367617 0.004451139 0.000542056 0.005224445 0.001216269 0.001564851 0.005606944 0.005433072 -0.003464409 0.003213521 0.005761718 0.006494678 0.001802419 0.008081779 0.001247754 0.007719359 0.002364739 0.002423896 0.003868871 0.004704012 0.007320224 0.006610912 0.005993900 -0.003107830 0.072347425 0.015784511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.261878972937 -914.261894248105 -0.000015275168 -914.261894158661 0.000000089444 -914.261894301883 -0.000000143221 -914.261894311627 -0.000000009744 -914.261894316397 -0.000000004770 -914.261894316655 -0.000000000257 -914.261894316661 -0.000000000006 -914.261894316716 -0.000000000055 -914.261894317 9 9.099946920687e+02 -5.027633081977e+03 1.757252532675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813144 -18.799235 -18.755437 -18.739771 -14.045690 -14.018622 -10.032654 -10.017202 -9.974763 -9.971681 -9.970240 -9.966663 -9.958023 -9.931339 -9.923385 -9.920857 -9.916680 -9.913704 -9.894389 -0.983244 -0.979839 -0.975002 -0.955125 -0.891274 -0.824416 -0.792359 -0.734028 -0.702000 -0.697014 -0.662853 -0.633757 -0.629336 -0.607488 -0.585612 -0.563290 -0.546635 -0.525357 -0.495200 -0.474323 -0.466957 -0.460741 -0.450779 -0.429100 -0.425916 -0.419785 -0.417913 -0.411643 -0.399620 -0.388362 -0.382789 -0.379393 -0.371638 -0.365797 -0.356110 -0.351693 -0.348577 -0.335946 -0.329331 -0.328374 -0.322471 -0.313897 -0.301446 -0.288152 -0.259733 -0.244398 -0.238859 -0.232908 -0.217212 -0.209544 -0.190125 -0.057312 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81314 -18.79923 -18.75544 -18.73977 -14.04569 -14.01862 -10.03265 -10.01720 -9.97476 -9.97168 -9.97024 -9.96666 -9.95802 -9.93134 -9.92339 -9.92086 -9.91668 -9.91370 -9.89439 -0.98324 -0.97984 -0.97500 -0.95513 -0.89127 -0.82442 -0.79236 -0.73403 -0.70200 -0.69701 -0.66285 -0.63376 -0.62934 -0.60749 -0.58561 -0.56329 -0.54663 -0.52536 -0.49520 -0.47432 -0.46696 -0.46074 -0.45078 -0.42910 -0.42592 -0.41979 -0.41791 -0.41164 -0.39962 -0.38836 -0.38279 -0.37939 -0.37164 -0.36580 -0.35611 -0.35169 -0.34858 -0.33595 -0.32933 -0.32837 -0.32247 -0.31390 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85915 0.97680 0.85057 1.30134 1.03758 1.03567 0.44654 0.22473 0.35723 1.13229 0.85944 0.93564 0.91618 1.13762 0.97932 1.32033 0.38712 0.17455 0.49345 1.13252 0.85920 0.97557 0.84202 1.16987 1.11641 1.09522 0.34784 0.30811 0.39777 1.13233 0.85936 0.94537 0.90261 0.97972 1.15171 1.29755 0.16059 0.37265 0.46441 1.15914 0.83113 0.82091 0.74444 0.96131 0.98276 1.17739 0.11384 0.15715 0.44807 1.15918 0.83108 0.83216 0.71140 1.00054 0.98841 1.12926 0.18234 0.12314 0.44369 1.17442 0.81393 0.73555 0.52977 0.88063 0.77879 0.88517 0.00362 -0.05753 0.05499 1.17425 0.81409 0.72002 0.71920 0.85334 0.94896 0.87779 0.06290 0.25738 0.15139 1.17456 0.81398 0.79076 0.23914 0.87011 0.85859 0.74896 0.12376 0.07378 0.15686 1.17423 0.81424 0.72521 0.71801 0.92611 0.91978 0.86809 0.20639 0.19666 0.16338 1.17436 0.81390 0.75101 0.39863 0.90412 0.89273 0.79525 -0.10513 -0.24116 0.18144 1.17449 0.81444 0.79264 0.13245 0.86892 0.84180 0.78483 0.15138 0.11734 0.17044 1.17442 0.81384 0.76536 0.37113 0.83062 0.85549 0.85238 0.02536 -0.06454 0.18477 1.17433 0.81398 0.74753 0.58065 0.89743 0.93579 0.79844 0.13330 0.22455 0.24175 1.17444 0.81400 0.77299 0.31509 0.85295 0.85336 0.83140 -0.08135 -0.03260 0.17433 1.17431 0.81405 0.74422 0.54833 0.89716 0.93445 0.80648 0.02975 0.14233 0.26036 1.17430 0.81408 0.74304 0.55991 0.92932 0.89388 0.81447 0.14248 0.04296 0.26689 1.17435 0.81431 0.74805 0.69094 0.97768 0.68828 0.96648 0.22631 0.06065 0.18630 1.17435 0.81432 0.74832 0.68716 0.72109 0.96784 0.94637 0.07763 0.22075 0.17793 0.50832 0.25817 0.50984 0.24051 0.47250 0.15214 0.50893 0.25549 0.50980 0.25701 0.50728 0.25408 0.48325 0.17142 0.51130 0.22284 0.51549 0.24654 0.51502 0.24098 0.51100 0.25686 0.51190 0.26531 0.51182 0.23523 0.51271 0.23950 0.51175 0.26844 0.51172 0.26837 Mulliken charges: 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222148 -0.335939 -0.244522 -0.266296 -0.396159 -0.401219 0.200677 -0.579321 0.149495 -0.712114 0.434852 0.151263 0.191165 -0.547752 0.325400 -0.351440 -0.381320 -0.533355 -0.535754 0.233508 0.249653 0.375364 0.235582 0.233193 0.238633 0.345327 0.265861 0.237975 0.244000 0.232148 0.222790 0.252949 0.247782 0.219807 0.219916 0.00000 2.52935675e+00 1.14677787e+00 4.15410568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4290 2.9148 1.0559 7.1374 -106.1103 -113.5071 -112.8012 9.3823 5.0607 -2.7778 4.6959 -2.7009 -1.9950 9.3823 5.0607 -2.7778 166.0927 87.2392 3.0428 51.9044 -54.2223 10.0286 -11.4106 1.9268 14.3788 10.8508 -4939.3966 -1747.6931 -351.6867 258.2900 118.1169 19.2745 -62.5385 -67.4329 -38.5357 -1419.9417 -1019.2714 -369.7519 -50.9666 -42.1154 16.8303 0 -914.2618943 3.481E-9 2.443E-5 3.4912959,-2.0080583,-1.4832376,6.9754818,3.7624853,-2.0652076 C01 [X(C13H16N2O4)] 2.5293567 1.1467779 0.4154106 @ 0.000014165 0.000000075 -0.000037590 -0.000002761 -0.000032996 0.000041668 -0.000029553 0.000007745 0.000052711 -0.000008164 -0.000014111 -0.000005898 -0.000007023 -0.000038532 0.000026046 0.000020873 -0.000012608 0.000020797 0.000028944 0.000017799 -0.000050510 -0.000053132 -0.000010081 0.000016100 -0.000059368 0.000028248 0.000090475 -0.000006871 -0.000008446 0.000008149 0.000029111 -0.000004948 -0.000003696 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AuxInfo=1/0/N:10,19,18,17,16,14,8,11,15,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s4s14;s13;s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000205834 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:10,19,18,17,16,14,8,11,15,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s4s14;s13;s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4371.inp" -scrdir="/scratch/" chk=000205834-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 000205834 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000040 0.051492 0.012888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.263332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.1239633112 222 520 222 70 70 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:10,19,18,17,16,14,8,11,15,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s4s14;s13;s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636066 0.000000 4.718008 4.448474 0.000000 7.108321 5.639175 9.192475 0.000000 3.580134 2.805178 2.386415 6.849740 0.000000 2.376491 4.839745 2.395087 8.184564 2.245180 0.000000 2.515704 3.287266 3.619746 5.893452 1.479945 2.361581 0.000000 3.120706 2.882328 4.601809 4.910169 2.532058 3.466973 1.569912 0.000000 1.255143 4.632532 3.558851 7.026957 2.355191 1.393980 1.558754 2.551489 0.000000 3.097963 4.029833 4.651136 5.497862 2.513897 3.423681 1.547003 2.586781 2.523706 0.000000 4.491649 2.419409 5.565170 3.701862 3.324907 4.815741 2.622593 1.522962 3.939494 3.021467 0.000000 3.576991 3.910199 1.255515 8.125176 1.382995 1.440251 2.397965 3.488612 2.364556 3.496529 4.555126 0.000000 5.606514 1.419782 5.533350 4.222743 3.482602 5.402202 3.371053 2.592560 4.824206 3.779873 1.429615 4.757813 0.000000 5.027407 3.702267 6.878476 2.382886 4.573975 5.864883 3.609540 2.533500 4.776271 3.571880 1.408735 5.798209 2.428668 0.000000 6.420370 4.241144 7.952555 1.404484 5.644686 7.164055 4.855025 3.853818 6.130142 4.635447 2.470897 6.948133 2.822467 1.417652 0.000000 6.876585 2.485601 6.809148 3.762246 4.790504 6.780035 4.670747 3.881078 6.158869 4.792727 2.469214 6.094438 1.409536 2.806688 2.439077 0.000000 7.234736 3.771888 7.926051 2.499043 5.738450 7.562979 5.294814 4.385108 6.725488 5.164767 2.863096 7.078252 2.453710 2.447659 1.412284 1.415188 0.000000 7.036813 1.467555 5.065785 6.522837 3.929976 5.982023 4.676782 4.335091 5.974078 5.350930 3.755158 4.850920 2.473445 4.897479 5.129535 2.882366 4.295351 0.000000 8.550249 6.535333 10.372017 1.463985 8.042102 9.530783 7.205282 6.247941 8.418359 6.745595 4.918188 9.362478 5.131333 3.722356 2.450002 4.304703 2.890779 7.181430 0.000000 3.506618 2.742836 4.260870 5.643945 2.623497 3.414002 2.174676 1.106760 2.840130 3.509131 2.169717 3.315829 2.839823 3.308911 4.525008 4.179298 4.876369 4.064709 6.925124 0.000000 2.701870 3.949553 5.352985 4.795228 3.410907 3.785465 2.160695 1.105093 2.612763 2.917649 2.150276 4.181408 3.467840 2.588841 4.000482 4.609595 4.831973 5.390141 6.220894 1.786183 0.000000 4.498673 1.942273 2.750802 6.654794 1.026394 3.208127 2.175030 2.759119 3.308468 3.041167 3.129738 2.118414 2.868672 4.465006 5.351110 4.099145 5.205878 2.932909 7.732170 2.740229 3.803291 0.000000 4.136757 3.597292 5.097647 4.921217 2.834457 4.287163 2.191421 2.845431 3.494859 1.103145 2.701060 4.050703 3.182871 3.185061 3.987827 3.981807 4.338529 4.806601 6.038822 3.778918 3.359738 2.993873 0.000000 3.349379 4.712505 4.466270 6.491184 2.733883 3.343190 2.190659 3.543913 2.746113 1.103345 4.070708 3.426700 4.671680 4.658542 5.657489 5.664223 6.106565 5.918925 7.687292 4.341371 3.879551 3.373550 1.791893 0.000000 2.877384 4.800417 5.543363 5.138369 3.456456 3.946997 2.185037 2.822529 2.771521 1.103925 3.257990 4.331099 4.302748 3.412564 4.520300 5.222608 5.323892 6.183156 6.451260 3.853655 2.729708 4.024272 1.794043 1.793870 0.000000 2.745936 5.783005 2.709655 9.114107 3.215423 1.020015 3.354742 4.383323 2.147263 4.332438 5.786445 2.161209 6.393095 6.803252 8.130285 7.780084 8.563026 6.864568 10.483400 4.243144 4.578377 4.142345 5.248390 4.134184 4.759685 0.000000 4.608391 4.589325 7.237190 2.549974 4.968524 5.875667 3.755516 2.732702 4.634647 3.640822 2.173789 6.072945 3.430386 1.095017 2.161371 3.901369 3.426982 5.874957 4.010669 3.584268 2.330058 5.068052 3.515072 4.710842 3.161683 6.739550 0.000000 7.761407 2.751955 7.101285 4.654394 5.302253 7.408758 5.439960 4.770838 6.942852 5.593083 3.463637 6.551639 2.181582 3.900400 3.423308 1.093764 2.164128 2.555043 4.952283 4.934707 5.589256 4.466172 4.732252 6.362315 6.138880 8.397323 4.994970 0.000000 8.307730 4.652145 8.897744 2.799301 6.748429 8.629907 6.359033 5.478597 7.805152 6.143260 3.956553 8.096167 3.436671 3.449922 2.192318 2.170397 1.093633 4.926351 2.598606 5.945829 5.905181 6.159422 5.251297 7.040077 6.287089 9.634749 4.341517 2.473784 0.000000 7.640085 2.128160 5.940262 6.452772 4.806826 6.749217 5.391530 4.756224 6.660437 6.122518 4.039985 5.708819 2.750979 5.035279 5.108861 2.858551 4.179813 1.105995 7.000360 4.388174 5.723398 3.863851 5.568519 6.800772 6.847869 7.616294 6.034812 2.406442 4.696753 0.000000 7.588249 2.135372 5.562987 6.586055 4.361984 6.544007 5.116857 4.947296 6.512424 5.502777 4.193598 5.364402 2.833009 5.195798 5.231824 2.878369 4.241249 1.106901 7.101865 4.876244 6.002224 3.349654 4.792859 5.982899 6.370547 7.454278 6.220994 2.304802 4.722040 1.811704 0.000000 7.119739 2.052083 4.446212 7.515521 3.847002 5.735466 4.863555 4.717267 5.980227 5.703360 4.460950 4.486007 3.348486 5.725426 6.113323 3.954556 5.364489 1.100233 8.241746 4.279019 5.793890 2.878146 5.309428 6.139123 6.614101 6.523366 6.629020 3.648953 6.024223 1.805768 1.804212 0.000000 9.006945 7.525219 11.210543 2.048133 8.856894 10.199827 7.904003 6.954545 9.011191 7.372179 5.735568 10.149804 6.109014 4.430788 3.327760 5.370438 3.963199 8.239243 1.099708 7.672956 6.779347 8.629110 6.744822 8.296378 6.936803 11.121080 4.477544 6.048525 3.692291 8.062971 8.179750 9.287274 0.000000 8.857506 6.543659 10.381304 2.133651 8.054217 9.684466 7.325108 6.550229 8.630680 6.713590 5.158224 9.414081 5.189797 4.096007 2.775626 4.233910 2.879415 7.088824 1.107836 7.278875 6.651672 7.691342 5.883937 7.565044 6.514579 10.663887 4.516124 4.748132 2.392835 6.995421 6.840669 8.163528 1.804424 0.000000 9.056165 6.540590 10.611261 2.133242 8.356204 9.911299 7.622220 6.525358 8.862576 7.352177 5.147717 9.664151 5.183439 4.087375 2.772025 4.228570 2.875553 7.032281 1.107846 7.051675 6.562740 7.953546 6.636546 8.335788 7.145875 10.866977 4.502475 4.744146 2.391422 6.685767 7.003185 8.103263 1.804656 1.810134 0.000000 C13H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:10,19,18,17,16,14,8,11,15,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s4s14;s13;s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6648725 0.2164944 0.1720620 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= 10731 NPrTT= 55062 LenC2= 9498 LenP2D= 30881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.71D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -913.877068094260 -913.659950225286 0.217117868973 -914.119007454271 -0.459057228984 -914.224906691333 -0.105899237062 -914.253119997723 -0.028213306390 -914.261024254359 -0.007904256637 -914.261741939976 -0.000717685617 -914.261786967105 -0.000045027128 -914.261797867228 -0.000010900123 -914.261877880931 -0.000080013704 -914.261877396036 0.000000484895 -914.261878254264 -0.000000858227 -914.261878303119 -0.000000048855 -914.261878338032 -0.000000034913 -914.261878341355 -0.000000003323 -914.261878341520 -0.000000000165 -914.261878341495 0.000000000025 -914.261878341530 -0.000000000035 -914.261878342 18 9.099947930454e+02 -5.027633250886e+03 1.757252616187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922939. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.65D+02 8.75D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.16D+02 1.56D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.04D-01 5.58D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.89D-04 1.63D-03. 75 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 5.26D-08 1.67D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 6.15D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.45D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.684 -19.584 179.096 11.730 7.520 98.204 375.589 -55.038 366.760 28.877 30.566 158.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2746.900S 2017-11-15T14:27:01.000+01:00 -18.81315 -18.79923 -18.75544 -18.73977 -14.04569 -14.01862 -10.03265 -10.01721 -9.97476 -9.97168 -9.97024 -9.96667 -9.95802 -9.93133 -9.92338 -9.92086 -9.91667 -9.91370 -9.89438 -0.98325 -0.97984 -0.97500 -0.95513 -0.89127 -0.82442 -0.79236 -0.73403 -0.70200 -0.69701 -0.66285 -0.63375 -0.62933 -0.60749 -0.58561 -0.56329 -0.54663 -0.52536 -0.49520 -0.47432 -0.46696 -0.46074 -0.45078 -0.42910 -0.42591 -0.41978 -0.41791 -0.41164 -0.39962 -0.38836 -0.38279 -0.37939 -0.37164 -0.36580 -0.35611 -0.35169 -0.34858 -0.33595 -0.32933 -0.32837 -0.32247 -0.31390 -0.30145 -0.28815 -0.25973 -0.24440 -0.23886 -0.23291 -0.21721 -0.20955 -0.19013 -0.05731 -0.04831 -0.03122 0.01080 0.02170 0.03674 0.06263 0.07011 0.08064 0.08569 0.08967 0.09618 0.09932 0.11737 0.11990 0.12624 0.13206 0.13856 0.14129 0.14973 0.15544 0.15686 0.15957 0.16197 0.16583 0.17277 0.18521 0.18821 0.18962 0.19280 0.19553 0.21179 0.22285 0.22506 0.22932 0.24053 0.24803 0.25819 0.26677 0.26800 0.27571 0.28300 0.28856 0.29071 0.29621 0.30501 0.31786 0.32273 0.33314 0.34203 0.35083 0.35893 0.36500 0.37401 0.37872 0.38437 0.38752 0.39098 0.39704 0.40044 0.41017 0.42667 0.42770 0.43975 0.45578 0.46448 0.47739 0.48808 0.49943 0.51301 0.52497 0.52788 0.53206 0.55195 0.56823 0.57685 0.59192 0.59637 0.62262 0.63098 0.65000 0.65723 0.68377 0.69582 0.73009 0.75600 0.76796 0.77264 0.78575 0.78903 0.80343 0.81004 0.82786 0.83932 0.85539 0.85667 0.87044 0.88154 0.90370 0.91022 0.92584 0.95448 0.96079 0.97137 0.98766 0.99799 1.01840 1.02856 1.03926 1.04684 1.05930 1.07053 1.07971 1.10534 1.11946 1.13362 1.14810 1.16682 1.17420 1.20534 1.21149 1.23781 1.26287 1.29297 1.35811 1.36980 1.43896 1.47560 1.50595 1.64921 1.71724 1.74013 1.82005 22.28874 22.37536 22.46108 22.49623 22.50775 22.53097 22.57360 22.59662 22.63460 22.66649 22.68023 22.71163 22.78118 31.44842 31.51611 41.53211 41.54011 41.55533 41.56488 1-A. Mulliken charges: 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222102 -0.335980 -0.244528 -0.266301 -0.396166 -0.401187 0.200565 -0.579294 0.149423 -0.712003 0.435230 0.151315 0.191192 -0.547986 0.325390 -0.351553 -0.381279 -0.533350 -0.535764 0.233480 0.249640 0.375381 0.235539 0.233159 0.238584 0.345319 0.265896 0.237979 0.244002 0.232151 0.222783 0.252945 0.247780 0.219816 0.219924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C C C C C C C -0.222102 -0.335980 -0.244528 -0.266301 -0.020785 -0.055867 0.200565 -0.096174 0.149423 -0.004721 0.435230 0.151315 0.191192 -0.282090 0.325390 -0.113574 -0.137277 0.174529 0.151756 0.00000 2.49121891e+00 1.26445760e+00 2.82955924e-01 2.28684249e+02 -1.95841704e+01 1.79096198e+02 1.17301879e+01 7.51974880e+00 9.82037378e+01 -5.4800 0.0002 0.0007 0.0009 1.9499 5.3128 26.0453 46.2635 67.9730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9838 46.2311 67.9727 84.2401 93.2443 99.0711 148.2976 155.8444 166.9103 184.2960 206.5817 221.3754 227.8232 245.2140 254.2516 263.5897 289.2130 333.0211 358.1569 378.8949 384.4476 436.5756 460.3609 500.8215 535.4328 560.1421 566.5922 603.0283 610.0791 629.2942 646.8729 670.6251 686.4098 695.6578 722.5999 732.6211 748.0454 776.7750 795.3277 881.4840 892.0135 905.6263 917.2186 932.9567 956.8989 979.9688 985.0112 1013.1747 1096.9036 1106.5474 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