Gaussian 09 GINC-KIMIK2026 CBGUSER 000224480 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s10;s11;s16s18;s17s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24390.inp" -scrdir="/scratch/" chk=000224480.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224480 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 14 12 12 12 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 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 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 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 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 2 3 22 4 8 5 9 6 10 7 11 12 16 13 17 14 23 15 24 18 25 19 26 14 27 15 28 29 30 20 31 21 32 20 33 21 34 35 36 1.4182 1.4182 1.0197 1.4503 1.3855 1.4503 1.3855 1.4198 1.4297 1.4198 1.4297 1.4298 1.433 1.4298 1.433 1.4177 1.0891 1.4177 1.0891 1.3732 1.0897 1.3732 1.0897 1.3724 1.0872 1.3724 1.0872 1.0906 1.0906 1.3716 1.0891 1.3716 1.0891 1.4242 1.0883 1.4242 1.0883 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 2 2 3 1 1 4 1 1 5 2 2 6 3 3 7 4 4 12 5 5 13 2 2 14 3 3 15 4 4 18 5 5 19 6 6 14 7 7 15 8 8 12 9 9 13 6 6 20 7 7 21 10 10 20 11 11 21 16 16 18 17 17 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 3 22 22 4 8 8 5 9 9 6 10 10 7 11 11 12 16 16 13 17 17 14 23 23 15 24 24 18 25 25 19 26 26 14 27 27 15 28 28 12 29 29 13 30 30 20 31 31 21 32 32 20 33 33 21 34 34 18 35 35 19 36 36 125.841 117.0778 117.0811 117.9532 121.6809 120.3149 117.9638 121.6679 120.3161 118.167 123.1478 118.682 118.1668 123.1483 118.6817 120.1189 119.2348 120.6455 120.1184 119.2348 120.646 120.2604 121.0648 118.6594 120.2593 121.0631 118.6621 120.9641 119.3192 119.7123 120.9647 119.3186 119.7124 120.1626 118.8258 121.0116 120.1631 118.8253 121.0116 120.9683 118.291 120.7383 120.9685 118.2904 120.7388 120.6623 118.4375 120.9002 120.6623 118.4379 120.8997 120.2637 120.8923 118.8436 120.2633 120.8923 118.8439 120.1834 120.9913 118.825 120.1836 120.991 118.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 22 22 2 2 22 22 1 1 8 8 1 1 4 4 1 1 9 9 1 1 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 16 16 4 4 12 12 5 5 17 17 5 5 13 13 2 2 23 23 3 3 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 6 6 31 31 7 7 32 32 10 10 33 33 11 11 34 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 2 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 8 4 8 5 9 5 9 6 10 6 10 14 23 14 23 7 11 7 11 15 24 15 24 12 16 12 16 18 25 18 25 13 17 13 17 19 26 19 26 14 27 14 27 20 31 20 31 15 28 15 28 21 32 21 32 12 29 12 29 13 30 13 30 20 33 20 33 21 34 21 34 8 29 8 29 9 30 9 30 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 36 154.8005 -27.7892 -25.3448 152.0655 154.668 -27.9515 -25.1868 152.1937 177.103 -3.5532 -0.3442 178.9996 -177.8222 0.7322 -0.4721 178.0823 177.0735 -3.5813 -0.3439 179.0013 -177.7891 0.7624 -0.4693 178.0822 0.8113 -179.4997 -178.5624 1.1266 179.7352 -1.0275 -0.9241 178.3131 0.809 -179.5024 -178.566 1.1225 179.7387 -1.0192 -0.9193 178.3228 -0.4683 179.5544 179.8471 -0.1302 -0.5554 179.5006 179.1319 -0.8121 -0.4671 179.5567 179.8488 -0.1274 -0.5547 179.5005 179.1322 -0.8126 0.843 -179.7147 -177.7458 1.6965 0.8391 -179.7173 -177.7469 1.6967 0.1232 179.872 -179.111 0.6377 0.121 179.8714 -179.1181 0.6322 -0.3675 -179.7962 179.6092 0.1806 -0.3657 -179.7957 179.61 0.18 -0.2548 179.9669 179.6878 -0.0905 -0.2528 179.9677 179.6906 -0.0889 0.4772 -179.7397 -179.2766 0.5064 0.476 -179.7398 -179.2795 0.5047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10695 LenP2D= 34745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.54D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01451 0.01451 0.01504 0.01614 0.01648 0.01674 0.01682 0.01720 0.01729 0.01746 0.01856 0.01872 0.01931 0.01944 0.01959 0.01966 0.02007 0.02013 0.02023 0.02061 0.02068 0.02093 0.02096 0.02104 0.02126 0.02129 0.02174 0.02175 0.02239 0.02244 0.02274 0.02274 0.02636 0.13533 0.15877 0.15983 0.15984 0.15995 0.15997 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16024 0.16097 0.21850 0.21999 0.22057 0.22078 0.22328 0.22553 0.22958 0.23499 0.23624 0.24374 0.24482 0.24758 0.24911 0.24964 0.32751 0.34746 0.34750 0.34789 0.34842 0.34902 0.34904 0.34921 0.34921 0.34937 0.34989 0.35009 0.35137 0.35150 0.35303 0.36519 0.36672 0.37000 0.37585 0.38389 0.38784 0.38995 0.39825 0.40050 0.40932 0.41446 0.41477 0.42518 0.42733 0.43270 0.44289 0.44616 0.46859 0.48478 0.48517 0.49201 0.49379 0.49658 0.49934 0.50797 RFO step: Lambda=-3.82747637D-07. 1 2 0.00111488 0.00000046 0.00000032 0.00000012 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 R37 R38 R39 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 A63 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.67067 2.67064 1.92720 2.74506 2.65929 2.74505 2.65931 2.74041 2.71158 2.74042 2.71158 2.70837 2.71164 2.70837 2.71165 2.69082 2.06641 2.69081 2.06641 2.64255 2.07207 2.64255 2.07207 2.63934 2.07048 2.63935 2.07048 2.07041 2.07041 2.63803 2.07236 2.63803 2.07236 2.70131 2.07014 2.70132 2.07014 2.07008 2.07008 2.24365 2.01975 2.01978 2.06681 2.12945 2.08578 2.06686 2.12940 2.08578 2.07355 2.14278 2.06685 2.07354 2.14279 2.06684 2.09231 2.07633 2.11450 2.09231 2.07633 2.11450 2.10840 2.08956 2.08431 2.10841 2.08954 2.08432 2.11586 2.09826 2.06815 2.11587 2.09828 2.06813 2.09259 2.08070 2.10990 2.09259 2.08070 2.10989 2.11256 2.07215 2.09816 2.11255 2.07216 2.09816 2.11631 2.06636 2.10051 2.11631 2.06636 2.10051 2.09882 2.09430 2.08995 2.09882 2.09430 2.08995 2.09138 2.10156 2.09012 2.09138 2.10157 2.09012 2.70359 -0.48974 -0.43845 2.65140 2.70306 -0.49034 -0.43808 2.65170 3.04155 -0.10565 -0.04963 3.08635 -3.07074 0.02453 0.01857 3.11384 3.04153 -0.10567 -0.04958 3.08640 -3.07072 0.02454 0.01852 3.11378 0.04575 -3.10656 -3.09047 0.04040 3.11084 -0.07710 -0.03635 3.05890 0.04573 -3.10657 -3.09049 0.04039 3.11085 -0.07706 -0.03634 3.05894 -0.01041 3.13184 -3.14104 0.00120 -0.01455 3.13163 3.11619 -0.02082 -0.01042 3.13184 -3.14106 0.00120 -0.01454 3.13163 3.11620 -0.02081 0.01790 3.13305 -3.07750 0.03764 0.01793 3.13306 -3.07747 0.03766 0.00550 3.13043 -3.09052 0.03441 0.00550 3.13043 -3.09055 0.03438 -0.02189 -3.13664 3.11904 0.00428 -0.02188 -3.13662 3.11903 0.00429 -0.01672 -3.14156 3.12020 -0.00464 -0.01672 -3.14156 3.12021 -0.00463 0.02157 -3.13666 -3.10340 0.02155 0.02157 -3.13667 -3.10341 0.02155 0.00004 0.00005 -0.00005 0.00006 -0.00004 0.00006 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00002 -0.00006 -0.00002 -0.00009 -0.00002 -0.00009 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00007 -0.00002 -0.00008 -0.00002 -0.00001 -0.00001 -0.00011 0.00005 0.00005 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00000 0.00008 -0.00014 0.00008 -0.00014 -0.00012 -0.00003 -0.00012 -0.00003 -0.00005 0.00000 -0.00005 0.00000 -0.00006 -0.00004 -0.00006 -0.00004 -0.00014 -0.00007 -0.00014 -0.00007 -0.00016 -0.00008 -0.00016 -0.00008 -0.00005 -0.00005 -0.00014 -0.00007 -0.00014 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00027 0.00014 0.00014 0.00002 -0.00011 0.00008 0.00002 -0.00010 0.00008 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00010 0.00005 0.00006 -0.00010 0.00005 0.00006 0.00002 -0.00013 0.00012 0.00002 -0.00013 0.00012 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00005 0.00005 -0.00009 0.00006 0.00005 -0.00009 -0.00002 0.00008 -0.00006 -0.00002 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0.00016 0.00000 -0.00011 -0.00014 -0.00011 -0.00014 -0.00010 -0.00006 -0.00009 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00002 -0.00008 0.00002 0.00004 0.00004 0.00004 0.00000 0.00004 0.00000 -0.00017 -0.00001 -0.00017 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00013 -0.00014 0.00002 0.00011 -0.00013 0.00002 -0.00008 0.00013 -0.00005 -0.00008 0.00013 -0.00005 -0.00002 -0.00012 0.00014 -0.00002 -0.00012 0.00014 -0.00004 -0.00012 0.00014 -0.00005 -0.00011 0.00014 0.00015 0.00013 -0.00026 0.00014 0.00012 -0.00025 0.00005 0.00022 -0.00027 0.00005 0.00022 -0.00027 0.00006 0.00029 -0.00036 0.00006 0.00029 -0.00036 0.00010 0.00016 -0.00027 0.00010 0.00017 -0.00027 -0.00014 -0.00018 0.00032 -0.00014 -0.00018 0.00032 0.00008 -0.00035 0.00027 0.00008 -0.00035 0.00027 -0.00008 -0.00002 0.00010 0.00016 0.00010 0.00020 -0.00008 0.00002 -0.00033 -0.00006 -0.00039 -0.00012 0.00007 -0.00035 0.00014 -0.00028 -0.00031 -0.00005 -0.00040 -0.00014 0.00005 -0.00037 0.00015 -0.00027 0.00045 -0.00003 0.00020 -0.00028 -0.00025 0.00012 0.00002 0.00038 0.00046 -0.00002 0.00021 -0.00027 -0.00025 0.00010 0.00001 0.00036 -0.00026 -0.00006 0.00023 0.00043 0.00017 0.00041 -0.00032 -0.00007 -0.00026 -0.00006 0.00023 0.00043 0.00016 0.00041 -0.00032 -0.00008 0.00006 -0.00044 0.00049 -0.00001 0.00006 -0.00044 0.00048 -0.00002 0.00036 -0.00005 -0.00001 -0.00042 0.00036 -0.00005 0.00001 -0.00040 0.00000 0.00050 -0.00021 0.00029 0.00000 0.00049 -0.00021 0.00029 0.00021 0.00020 -0.00004 -0.00005 0.00020 0.00021 -0.00005 -0.00005 -0.00047 -0.00048 -0.00006 -0.00006 -0.00047 -0.00048 -0.00005 -0.00006 0.00015 0.00016 -0.00012 0.00018 -0.00007 0.00019 -0.00008 0.00005 -0.00003 0.00004 -0.00003 -0.00016 -0.00014 -0.00016 -0.00015 -0.00016 -0.00009 -0.00015 -0.00009 -0.00015 -0.00007 -0.00015 -0.00008 -0.00023 -0.00006 -0.00023 -0.00006 -0.00001 -0.00001 -0.00010 -0.00007 -0.00010 -0.00007 -0.00024 -0.00008 -0.00024 -0.00008 -0.00004 -0.00004 -0.00030 0.00015 0.00014 0.00015 -0.00025 0.00010 0.00013 -0.00023 0.00010 -0.00011 0.00016 -0.00004 -0.00011 0.00015 -0.00004 -0.00007 -0.00014 0.00020 -0.00007 -0.00014 0.00020 -0.00014 -0.00006 0.00020 -0.00015 -0.00006 0.00020 0.00017 0.00000 -0.00014 0.00016 -0.00001 -0.00013 0.00011 0.00024 -0.00035 0.00011 0.00024 -0.00035 0.00012 0.00034 -0.00045 0.00012 0.00033 -0.00045 0.00008 0.00024 -0.00033 0.00008 0.00024 -0.00033 -0.00018 -0.00019 0.00036 -0.00018 -0.00019 0.00036 0.00013 -0.00042 0.00030 0.00013 -0.00042 0.00030 0.00012 0.00024 0.00033 0.00045 0.00033 0.00049 0.00013 0.00028 0.00033 0.00042 0.00023 0.00031 -0.00031 -0.00037 -0.00019 -0.00025 0.00035 0.00043 0.00021 0.00029 -0.00033 -0.00038 -0.00017 -0.00023 -0.00006 -0.00036 -0.00014 -0.00044 0.00012 0.00080 0.00021 0.00088 -0.00005 -0.00035 -0.00013 -0.00043 0.00012 0.00078 0.00020 0.00086 -0.00016 0.00013 0.00015 0.00043 0.00017 0.00044 -0.00013 0.00014 -0.00015 0.00013 0.00016 0.00043 0.00017 0.00044 -0.00013 0.00014 -0.00002 -0.00004 0.00004 0.00002 -0.00003 -0.00005 0.00003 0.00001 0.00029 0.00006 -0.00038 -0.00061 0.00029 0.00006 -0.00036 -0.00060 0.00020 0.00021 -0.00010 -0.00008 0.00019 0.00020 -0.00009 -0.00008 0.00032 0.00001 0.00004 -0.00026 0.00032 0.00001 0.00004 -0.00027 -0.00055 -0.00025 -0.00032 -0.00002 -0.00055 -0.00025 -0.00031 -0.00002 2.67082 2.67080 1.92707 2.74524 2.65922 2.74524 2.65923 2.74045 2.71155 2.74046 2.71155 2.70821 2.71150 2.70821 2.71150 2.69066 2.06631 2.69066 2.06631 2.64240 2.07199 2.64240 2.07200 2.63911 2.07042 2.63911 2.07042 2.07040 2.07039 2.63793 2.07229 2.63792 2.07229 2.70108 2.07006 2.70108 2.07006 2.07004 2.07004 2.24336 2.01990 2.01993 2.06696 2.12920 2.08588 2.06699 2.12917 2.08588 2.07343 2.14293 2.06681 2.07343 2.14294 2.06680 2.09224 2.07619 2.11470 2.09224 2.07619 2.11470 2.10826 2.08950 2.08451 2.10826 2.08948 2.08452 2.11603 2.09827 2.06801 2.11604 2.09827 2.06800 2.09270 2.08093 2.10955 2.09270 2.08093 2.10955 2.11268 2.07249 2.09771 2.11267 2.07250 2.09771 2.11639 2.06661 2.10018 2.11639 2.06660 2.10018 2.09864 2.09411 2.09031 2.09864 2.09411 2.09031 2.09151 2.10114 2.09042 2.09151 2.10114 2.09042 2.70372 -0.48950 -0.43812 2.65185 2.70339 -0.48986 -0.43796 2.65199 3.04189 -0.10524 -0.04940 3.08666 -3.07105 0.02416 0.01837 3.11359 3.04188 -0.10524 -0.04937 3.08669 -3.07105 0.02416 0.01835 3.11355 0.04569 -3.10692 -3.09062 0.03997 3.11097 -0.07630 -0.03614 3.05978 0.04568 -3.10692 -3.09062 0.03996 3.11097 -0.07629 -0.03614 3.05979 -0.01056 3.13197 -3.14090 0.00164 -0.01437 3.13207 3.11606 -0.02068 -0.01057 3.13197 -3.14091 0.00163 -0.01437 3.13207 3.11607 -0.02067 0.01788 3.13301 -3.07746 0.03766 0.01790 3.13301 -3.07744 0.03767 0.00579 3.13049 -3.09090 0.03380 0.00579 3.13049 -3.09091 0.03378 -0.02169 -3.13644 3.11894 0.00420 -0.02169 -3.13642 3.11894 0.00421 -0.01640 -3.14155 3.12025 -0.00490 -0.01640 -3.14155 3.12025 -0.00490 0.02102 -3.13691 -3.10372 0.02153 0.02102 -3.13692 -3.10372 0.02153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000031 0.003691 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.596887e-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 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 2 3 22 4 8 5 9 6 10 7 11 12 16 13 17 14 23 15 24 18 25 19 26 14 27 15 28 29 30 20 31 21 32 20 33 21 34 35 36 1.4133 1.4132 1.0198 1.4526 1.4072 1.4526 1.4072 1.4502 1.4349 1.4502 1.4349 1.4332 1.4349 1.4332 1.4349 1.4239 1.0935 1.4239 1.0935 1.3984 1.0965 1.3984 1.0965 1.3967 1.0956 1.3967 1.0956 1.0956 1.0956 1.396 1.0966 1.396 1.0966 1.4295 1.0955 1.4295 1.0955 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A63 2 2 3 1 1 4 1 1 5 2 2 6 3 3 7 4 4 12 5 5 13 2 2 14 3 3 15 4 4 18 5 5 19 6 6 14 7 7 15 8 8 12 9 9 13 6 6 20 7 7 21 10 10 20 11 11 21 16 16 18 17 17 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 3 22 22 4 8 8 5 9 9 6 10 10 7 11 11 12 16 16 13 17 17 14 23 23 15 24 24 18 25 25 19 26 26 14 27 27 15 28 28 12 29 29 13 30 30 20 31 31 21 32 32 20 33 33 21 34 34 18 35 35 19 36 36 128.5517 115.7231 115.7251 118.4192 122.0086 119.5064 118.4222 122.0056 119.5063 118.8055 122.772 118.4217 118.8053 122.7726 118.4213 119.8804 118.9647 121.1521 119.8805 118.9647 121.1519 120.8023 119.723 119.4221 120.8028 119.7218 119.4228 121.2301 120.2216 118.4965 121.2305 120.2227 118.495 119.8967 119.2152 120.8881 119.8968 119.2151 120.8881 121.0409 118.7256 120.216 121.0405 118.7261 120.2159 121.2554 118.3938 120.3502 121.2556 118.3936 120.3503 120.2536 119.9945 119.7451 120.2536 119.9944 119.7452 119.8272 120.4108 119.7551 119.827 120.4108 119.7552 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 22 22 2 2 22 22 1 1 8 8 1 1 4 4 1 1 9 9 1 1 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 16 16 4 4 12 12 5 5 17 17 5 5 13 13 2 2 23 23 3 3 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 6 6 31 31 7 7 32 32 10 10 33 33 11 11 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 2 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 8 4 8 5 9 5 9 6 10 6 10 14 23 14 23 7 11 7 11 15 24 15 24 12 16 12 16 18 25 18 25 13 17 13 17 19 26 19 26 14 27 14 27 20 31 20 31 15 28 15 28 21 32 21 32 12 29 12 29 13 30 13 30 20 33 20 33 21 34 21 34 8 29 8 29 9 30 9 30 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 154.9044 -28.06 -25.1216 151.914 154.8738 -28.0945 -25.1002 151.9315 174.2682 -6.0536 -2.8435 176.8347 -175.9405 1.4055 1.0638 178.4097 174.2669 -6.0547 -2.8409 176.8375 -175.9394 1.4061 1.061 178.4065 2.6212 -177.9927 -177.0711 2.315 178.2382 -4.4173 -2.0825 175.262 2.6203 -177.9932 -177.0722 2.3142 178.2385 -4.4155 -2.0819 175.2641 -0.5962 179.4413 -179.9686 0.0689 -0.8334 179.4291 178.5446 -1.1929 -0.5968 179.4414 -179.9696 0.0686 -0.8331 179.429 178.5453 -1.1926 1.0258 179.5106 -176.328 2.1568 1.0271 179.5111 -176.3262 2.1578 0.3151 179.3605 -177.074 1.9713 0.3151 179.3605 -177.0756 1.9698 -1.2541 -179.7164 178.7078 0.2455 -1.2536 -179.7152 178.7075 0.2459 -0.958 -179.9981 178.7744 -0.2657 -0.9577 -179.998 178.7751 -0.2652 1.2362 -179.7174 -177.8116 1.2348 1.2357 -179.7177 -177.812 -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|-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 0 254.22069999999985 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0.81410 0.75346 0.52448 0.91866 0.91177 0.79414 -0.02550 0.17658 0.22717 1.17437 0.81410 0.75346 0.52452 0.91866 0.91171 0.79420 -0.02542 0.17660 0.22714 1.17438 0.81412 0.75435 0.51793 0.93022 0.90489 0.78993 0.10500 0.05435 0.19833 1.17438 0.81412 0.75435 0.51793 0.93022 0.90481 0.78999 0.10499 0.05437 0.19831 0.49917 0.20118 0.51705 0.20358 0.51705 0.20356 0.52222 0.26741 0.52222 0.26754 0.51977 0.23902 0.51977 0.23901 0.51894 0.25232 0.51894 0.25231 0.51931 0.23856 0.51931 0.23856 0.51942 0.24833 0.51942 0.24833 0.51911 0.24894 0.51911 0.24894 0.0013 -0.7843 0.0019 0.7843 -106.6229 -108.4306 -127.7837 0.0031 0.1926 -0.0060 7.6562 5.8485 -13.5046 0.0031 0.1926 -0.0060 -0.0307 -0.7980 0.0011 -0.0308 -7.4306 0.0644 -0.0076 2.0845 -0.0087 -32.1725 -6957.3794 -1652.5473 -520.9358 -0.3984 -13.4601 -0.5235 0.2178 -2.6213 0.1994 -1479.5068 -1501.2579 -348.1521 -0.0142 21.4131 -0.2688 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 0 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s10;s11;s16s18;s17s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.413256 0.000000 1.413244 2.546378 0.000000 2.462004 1.452624 3.784630 0.000000 2.462029 3.784573 1.452619 4.917303 0.000000 3.778552 2.498620 5.022809 1.450161 6.229035 0.000000 3.778565 5.022767 2.498617 6.229092 1.450165 7.505852 0.000000 2.466964 1.407238 3.091752 2.470637 4.377270 2.845505 5.414300 0.000000 2.466923 3.091813 1.407244 4.377426 2.470636 5.414486 2.845498 3.181221 0.000000 2.905041 2.534881 4.229040 1.434908 5.120797 2.478451 6.461729 3.800921 5.016846 0.000000 2.905107 4.228955 2.534883 5.120707 1.434908 6.461554 2.478449 5.016690 3.800926 5.090273 0.000000 4.275783 2.864838 5.300184 2.495580 6.584257 1.433210 7.746829 2.455457 5.441728 3.791477 6.985228 0.000000 4.275772 5.300176 2.864838 6.584381 2.495584 7.746929 1.433207 5.441570 2.455449 6.985454 3.791475 7.814858 0.000000 3.765917 2.461718 4.505953 2.852232 5.797274 2.449547 6.828141 1.423920 4.481069 4.285544 6.368966 1.396679 6.783046 0.000000 3.765886 4.505986 2.461725 5.797438 2.852240 6.828322 2.449549 4.480986 1.423914 6.369183 4.285552 6.783160 1.396682 5.731551 0.000000 4.944496 3.805846 6.258440 2.485448 7.394730 1.434940 8.714243 4.280316 6.714798 2.828481 7.485684 2.498183 9.020872 3.767552 8.130189 0.000000 4.944524 6.258380 3.805845 7.394760 2.485453 8.714192 1.434941 6.714581 4.280309 7.485861 2.828477 9.020702 2.498179 8.129947 3.767554 9.869533 0.000000 4.300881 3.810715 5.624283 2.468828 6.476196 2.851615 7.817867 4.938995 6.375541 1.398377 6.334767 4.284419 8.355865 5.123766 7.724936 2.444844 8.792327 0.000000 4.300946 5.624190 3.810716 6.476105 2.468831 7.817666 2.851616 6.375348 4.938998 6.334797 1.398376 8.355588 4.284418 7.724664 5.123773 8.792127 2.444842 7.501859 0.000000 5.157964 4.314501 6.512962 2.862572 7.505696 2.467087 8.855617 5.135870 7.125723 2.452163 7.438556 3.777421 9.292178 4.916520 8.523748 1.395985 9.910690 1.429474 8.661739 0.000000 5.158016 6.512883 4.314503 7.505668 2.862579 8.855483 2.467089 7.125505 5.135869 7.438677 2.452163 9.291936 3.777418 8.523469 4.916524 9.910585 1.395984 8.661859 1.429476 9.832555 0.000000 1.019829 2.070854 2.070866 2.615168 2.615176 4.026611 4.026647 3.312382 3.312417 2.573478 2.573452 4.781555 4.781605 4.495017 4.495067 4.985503 4.985539 3.904580 3.904570 4.945905 4.945926 0.000000 2.710062 2.168399 2.828973 3.464333 4.007877 3.938004 4.842775 1.093495 2.699627 4.696448 4.812406 3.435606 4.746484 2.180148 3.806456 5.372663 6.143366 5.920822 6.093785 6.206787 6.676767 3.654226 0.000000 2.709980 2.829084 2.168391 4.008066 3.464324 4.843059 3.937996 2.699776 1.093495 4.812520 4.696443 4.746804 3.435605 3.806728 2.180151 6.143660 5.372655 6.093946 5.920816 6.677008 6.206782 3.654233 2.373925 0.000000 2.593667 2.787857 3.761151 2.201170 4.449260 3.478399 5.754381 4.181182 4.677839 1.096491 4.350623 4.687449 6.379434 4.950252 5.925743 3.923480 6.685732 2.149616 5.522643 3.436383 6.594613 2.013127 4.901382 4.676368 0.000000 2.593771 3.761072 2.787884 4.449098 2.201184 5.754138 3.478410 4.677749 4.181218 4.350494 1.096494 6.379192 4.687466 5.925566 4.950285 6.685448 3.923480 5.522454 2.149601 6.594347 3.436376 2.013048 4.676387 4.901406 3.693292 0.000000 5.370900 3.960430 6.380099 3.484058 7.667299 2.188019 8.812798 3.452610 6.454599 4.663607 8.057012 1.095648 8.835427 2.173091 7.761294 2.723885 10.091926 4.914535 9.418333 4.115233 10.365320 5.855725 4.343224 5.699297 5.633727 7.425270 0.000000 5.370889 6.380091 3.960431 7.667437 3.484062 8.812914 2.188016 6.454428 3.452603 8.057268 4.663604 8.835427 1.095649 7.761166 2.173094 10.092125 2.723879 9.418654 4.914530 10.365605 4.115226 5.855780 5.698949 4.343227 7.425544 5.633740 9.835845 0.000000 4.637628 3.441145 5.171503 3.947657 6.428021 3.446921 7.324839 2.174282 4.956364 5.381048 7.083026 2.165937 7.144653 1.095614 6.052133 4.660148 8.628541 6.195189 8.397869 5.895179 9.104738 5.435916 2.487931 4.249762 6.028115 6.718649 2.510537 8.047278 0.000000 4.637590 5.171562 3.441154 6.428227 3.947664 7.325095 3.446921 4.956322 2.174282 7.083269 5.381056 7.144853 2.165939 6.052204 1.095614 8.628869 4.660147 8.398186 6.195195 9.105090 5.895180 5.435972 4.249505 2.487946 6.718819 6.028150 8.047508 2.510537 6.236137 0.000000 5.909253 4.676586 7.187417 3.472323 8.364697 2.181350 9.665284 4.905411 7.550734 3.925066 8.485555 2.710612 9.909394 4.100774 8.954134 1.096644 10.848315 3.444060 9.798699 2.167598 10.914324 6.017654 5.977438 6.898629 5.019866 7.680867 2.474650 10.969907 4.809648 9.381951 0.000000 5.909272 7.187362 4.676582 8.364753 3.472326 9.665263 2.181348 7.550506 4.905399 8.485769 3.925062 9.909240 2.710603 8.953887 4.100769 10.848360 1.096644 9.798953 3.444059 10.914485 2.167597 6.017698 6.898297 5.977428 7.681178 5.019866 10.969725 2.474637 9.381603 4.809639 11.815922 0.000000 4.950179 4.696980 6.202679 3.459730 6.898110 3.946807 8.208726 5.916906 7.022934 2.164982 6.633760 5.379328 8.829120 6.194151 8.306748 3.433370 9.072569 1.095473 7.679296 2.190279 8.846849 4.391461 6.851052 6.831540 2.469428 5.831446 5.991253 9.864764 7.272707 9.015470 4.345331 10.074345 0.000000 4.950250 6.202569 4.696980 6.897965 3.459731 8.208452 3.946808 7.022742 5.916908 6.633725 2.164979 8.828784 5.379326 8.306448 6.194158 9.072271 3.433369 7.679208 1.095472 8.846624 2.190281 4.391430 6.831417 6.851045 5.831594 2.469401 9.864372 5.991248 9.015136 7.272712 10.073985 4.345332 7.767972 0.000000 6.226448 5.409848 7.580931 3.957944 8.538406 3.460943 9.891604 6.205052 8.197923 3.439612 8.408493 4.663164 10.348382 5.891369 9.587688 2.167242 10.913603 2.190363 9.585529 1.095442 10.784690 5.956765 7.282943 7.736607 4.330678 7.535552 4.815998 11.417325 6.819975 10.157165 2.504615 11.923010 2.516729 9.704349 0.000000 6.226502 7.580847 5.409850 8.538371 3.957951 9.891451 3.460945 8.197691 6.205050 8.408619 3.439612 10.348110 4.663160 9.587381 5.891373 10.913478 2.167241 9.585655 2.190365 10.784682 1.095442 5.956788 7.736355 7.282937 7.535837 4.330667 11.417002 4.815989 10.156777 6.819974 11.922820 2.504615 9.704592 2.516733 11.708269 0.000000 0.6832740 0.1655992 0.1435575 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= 235 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10667 LenP2D= 34559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.80D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -824.474927718320 -824.557902038358 -0.082974320038 -824.660523848047 -0.102621809688 -824.339856834885 0.320667013161 -824.752077146118 -0.412220311232 -824.774835971186 -0.022758825068 -824.777176621460 -0.002340650274 -824.777218780560 -0.000042159101 -824.777228417779 -0.000009637219 -824.777619389908 -0.000390972129 -824.777619710010 -0.000000320102 -824.777619811278 -0.000000101268 -824.777620377319 -0.000000566041 -824.777620419042 -0.000000041723 -824.777620421354 -0.000000002312 -824.777620421666 -0.000000000312 -824.777620421683 -0.000000000016 -824.777620421674 0.000000000008 -824.777620422 18 8.212241186885e+02 -4.817833004680e+03 1.720395960553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00057198e-04 -3.08572087e-01 7.50757042e-04 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 7 6 6 6 6 6 6 6 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 0.000026972 0.006558502 0.000055628 0.008084723 -0.020846375 -0.006626051 -0.008121862 -0.020851019 0.006576457 0.013267234 -0.000761725 -0.001499408 -0.013264792 -0.000769647 0.001489482 -0.015519117 0.006954326 0.004067564 0.015516760 0.006960872 -0.004052295 -0.000268987 0.012005867 0.004967736 0.000288728 0.012002509 -0.004972666 0.016481557 0.007240967 0.004103185 -0.016471555 0.007233287 -0.004119278 -0.014575022 -0.007240984 -0.003085997 0.014579667 -0.007238658 0.003098187 0.011761987 0.010734482 0.004105299 -0.011773809 0.010736935 -0.004110874 0.001577051 0.014412199 0.006653546 -0.001578051 0.014403124 -0.006660131 -0.012556679 -0.009789408 -0.003753837 0.012547407 -0.009784587 0.003766848 -0.003760439 -0.015460583 -0.006831914 0.003761889 -0.015450809 0.006839795 -0.000003820 0.001702559 -0.000015950 0.002722174 -0.000402378 0.000435956 -0.002723542 -0.000403181 -0.000443274 0.002487746 -0.002839312 -0.003076206 -0.002484137 -0.002846181 0.003080415 -0.005166118 0.002383367 0.001205944 0.005164976 0.002384521 -0.001203806 -0.000712170 0.003000715 0.001745978 0.000714176 0.002999490 -0.001745951 -0.004259748 0.002190463 0.001069152 0.004258973 0.002191991 -0.001066527 0.001144004 -0.004277974 -0.002247066 -0.001144250 -0.004275700 0.002246710 -0.004184528 -0.001429835 -0.000623183 0.004182602 -0.001427820 0.000626532 0.020851019 0.007545251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -824.784008724016 -824.784137525237 -0.000128801221 -824.784132745404 0.000004779833 -824.784138701842 -0.000005956438 -824.784396177252 -0.000257475410 -824.784396444075 -0.000000266823 -824.784396498382 -0.000000054306 -824.784396967182 -0.000000468800 -824.784397008991 -0.000000041810 -824.784397010170 -0.000000001178 -824.784397010258 -0.000000000089 -824.784397010280 -0.000000000021 -824.784397010 12 8.204228033465e+02 -4.792320007543e+03 1.708084907676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.15902 0.83122 0.80758 0.76930 0.95935 0.98369 1.19635 0.13681 0.19696 0.48660 1.17437 0.81395 0.76103 0.33705 0.83798 0.91221 0.82344 -0.11150 -0.01098 0.14047 1.17437 0.81395 0.76103 0.33703 0.83800 0.91213 0.82351 -0.11153 -0.01083 0.14032 1.17431 0.81378 0.74632 0.50750 0.90536 0.89037 0.82079 -0.13491 -0.00190 0.13207 1.17431 0.81378 0.74632 0.50749 0.90536 0.89033 0.82083 -0.13493 -0.00178 0.13193 1.17436 0.81383 0.75660 0.44202 0.91102 0.89713 0.79579 -0.29427 -0.06595 0.13718 1.17436 0.81383 0.75660 0.44202 0.91103 0.89706 0.79585 -0.29424 -0.06585 0.13706 1.17431 0.81410 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AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s10;s11;s16s18;s17s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000224480 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s10;s11;s16s18;s17s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8957.inp" -scrdir="/scratch/" chk=000224480-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 000224480 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 14 12 12 12 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 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 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 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| 0.000104 0.000041 0.003838 0.001636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.020829e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.0279326925 240 564 240 71 71 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 36 36 36 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 0 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s10;s11;s16s18;s17s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.413255 0.000000 1.413245 2.546378 0.000000 2.462004 1.452623 3.784630 0.000000 2.462028 3.784573 1.452618 4.917302 0.000000 3.778552 2.498619 5.022809 1.450161 6.229035 0.000000 3.778565 5.022768 2.498617 6.229092 1.450166 7.505852 0.000000 2.466963 1.407238 3.091751 2.470637 4.377270 2.845505 5.414300 0.000000 2.466923 3.091813 1.407243 4.377425 2.470636 5.414486 2.845498 3.181221 0.000000 2.905041 2.534880 4.229040 1.434908 5.120796 2.478451 6.461730 3.800920 5.016845 0.000000 2.905107 4.228955 2.534883 5.120707 1.434908 6.461554 2.478450 5.016689 3.800926 5.090273 0.000000 4.275783 2.864837 5.300184 2.495581 6.584257 1.433210 7.746828 2.455457 5.441727 3.791476 6.985228 0.000000 4.275771 5.300176 2.864837 6.584381 2.495584 7.746929 1.433207 5.441570 2.455449 6.985454 3.791475 7.814857 0.000000 3.765916 2.461719 4.505953 2.852233 5.797274 2.449547 6.828141 1.423920 4.481069 4.285544 6.368966 1.396679 6.783046 0.000000 3.765885 4.505985 2.461724 5.797437 2.852240 6.828321 2.449549 4.480985 1.423913 6.369182 4.285552 6.783159 1.396682 5.731550 0.000000 4.944496 3.805846 6.258441 2.485448 7.394730 1.434941 8.714244 4.280316 6.714798 2.828481 7.485684 2.498183 9.020872 3.767552 8.130189 0.000000 4.944525 6.258380 3.805845 7.394760 2.485454 8.714192 1.434941 6.714581 4.280309 7.485861 2.828477 9.020702 2.498179 8.129947 3.767553 9.869534 0.000000 4.300881 3.810714 5.624283 2.468828 6.476195 2.851615 7.817867 4.938995 6.375540 1.398377 6.334767 4.284420 8.355864 5.123766 7.724935 2.444844 8.792328 0.000000 4.300946 5.624190 3.810716 6.476105 2.468831 7.817666 2.851616 6.375348 4.938998 6.334797 1.398376 8.355588 4.284418 7.724664 5.123772 8.792127 2.444842 7.501859 0.000000 5.157964 4.314500 6.512962 2.862571 7.505695 2.467087 8.855617 5.135870 7.125722 2.452162 7.438555 3.777421 9.292178 4.916520 8.523747 1.395985 9.910690 1.429474 8.661739 0.000000 5.158016 6.512883 4.314502 7.505668 2.862579 8.855483 2.467088 7.125504 5.135868 7.438677 2.452163 9.291936 3.777418 8.523469 4.916524 9.910585 1.395984 8.661859 1.429475 9.832554 0.000000 1.019829 2.070854 2.070867 2.615168 2.615175 4.026610 4.026647 3.312382 3.312417 2.573478 2.573452 4.781555 4.781605 4.495017 4.495067 4.985503 4.985539 3.904580 3.904570 4.945904 4.945926 0.000000 2.710062 2.168399 2.828974 3.464333 4.007878 3.938003 4.842776 1.093494 2.699628 4.696448 4.812406 3.435605 4.746484 2.180147 3.806455 5.372662 6.143367 5.920821 6.093785 6.206787 6.676767 3.654226 0.000000 2.709980 2.829084 2.168391 4.008066 3.464324 4.843059 3.937996 2.699776 1.093495 4.812519 4.696443 4.746803 3.435605 3.806728 2.180151 6.143660 5.372655 6.093945 5.920816 6.677007 6.206781 3.654233 2.373925 0.000000 2.593667 2.787856 3.761151 2.201169 4.449259 3.478398 5.754381 4.181182 4.677838 1.096491 4.350623 4.687449 6.379433 4.950252 5.925742 3.923480 6.685732 2.149616 5.522643 3.436383 6.594613 2.013126 4.901382 4.676368 0.000000 2.593771 3.761072 2.787884 4.449097 2.201183 5.754138 3.478410 4.677749 4.181218 4.350493 1.096494 6.379191 4.687466 5.925566 4.950284 6.685448 3.923481 5.522453 2.149601 6.594346 3.436376 2.013047 4.676388 4.901406 3.693291 0.000000 5.370900 3.960430 6.380099 3.484059 7.667298 2.188019 8.812798 3.452611 6.454599 4.663607 8.057012 1.095649 8.835427 2.173091 7.761293 2.723886 10.091927 4.914535 9.418333 4.115233 10.365320 5.855724 4.343224 5.699296 5.633727 7.425270 0.000000 5.370889 6.380092 3.960430 7.667437 3.484062 8.812914 2.188016 6.454427 3.452603 8.057268 4.663604 8.835427 1.095649 7.761166 2.173094 10.092125 2.723878 9.418654 4.914530 10.365605 4.115225 5.855780 5.698950 4.343228 7.425544 5.633740 9.835845 0.000000 4.637628 3.441146 5.171504 3.947657 6.428021 3.446921 7.324840 2.174283 4.956364 5.381049 7.083026 2.165937 7.144653 1.095614 6.052133 4.660148 8.628541 6.195190 8.397869 5.895179 9.104738 5.435917 2.487931 4.249762 6.028116 6.718650 2.510537 8.047279 0.000000 4.637590 5.171563 3.441154 6.428227 3.947665 7.325095 3.446922 4.956322 2.174282 7.083268 5.381056 7.144853 2.165939 6.052204 1.095614 8.628869 4.660146 8.398185 6.195195 9.105089 5.895180 5.435972 4.249505 2.487947 6.718819 6.028150 8.047508 2.510537 6.236138 0.000000 5.909254 4.676586 7.187418 3.472324 8.364697 2.181351 9.665285 4.905411 7.550734 3.925066 8.485555 2.710612 9.909394 4.100774 8.954134 1.096645 10.848316 3.444061 9.798699 2.167599 10.914324 6.017655 5.977438 6.898630 5.019867 7.680867 2.474650 10.969908 4.809649 9.381952 0.000000 5.909273 7.187362 4.676582 8.364753 3.472327 9.665263 2.181348 7.550505 4.905398 8.485769 3.925062 9.909240 2.710603 8.953888 4.100769 10.848361 1.096644 9.798953 3.444060 10.914485 2.167598 6.017698 6.898297 5.977428 7.681177 5.019867 10.969725 2.474637 9.381604 4.809639 11.815923 0.000000 4.950180 4.696980 6.202680 3.459730 6.898110 3.946807 8.208727 5.916906 7.022934 2.164982 6.633761 5.379328 8.829120 6.194151 8.306747 3.433370 9.072570 1.095473 7.679297 2.190279 8.846849 4.391461 6.851052 6.831540 2.469428 5.831445 5.991253 9.864765 7.272707 9.015470 4.345332 10.074345 0.000000 4.950250 6.202569 4.696980 6.897964 3.459730 8.208452 3.946807 7.022742 5.916908 6.633725 2.164979 8.828783 5.379326 8.306448 6.194157 9.072271 3.433370 7.679208 1.095472 8.846624 2.190282 4.391430 6.831417 6.851045 5.831594 2.469401 9.864372 5.991248 9.015137 7.272712 10.073985 4.345333 7.767972 0.000000 6.226448 5.409848 7.580931 3.957944 8.538405 3.460943 9.891605 6.205052 8.197923 3.439612 8.408493 4.663164 10.348382 5.891370 9.587687 2.167242 10.913603 2.190363 9.585529 1.095442 10.784690 5.956765 7.282943 7.736606 4.330679 7.535552 4.815998 11.417325 6.819975 10.157165 2.504615 11.923010 2.516728 9.704348 0.000000 6.226502 7.580847 5.409850 8.538371 3.957951 9.891451 3.460944 8.197691 6.205050 8.408620 3.439613 10.348110 4.663160 9.587381 5.891372 10.913478 2.167241 9.585655 2.190365 10.784681 1.095442 5.956788 7.736356 7.282937 7.535837 4.330668 11.417002 4.815988 10.156777 6.819974 11.922820 2.504615 9.704593 2.516734 11.708269 0.000000 C20H15N 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 0 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s10;s11;s16s18;s17s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6832741 0.1655992 0.1435576 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= 12246 NPrTT= 63321 LenC2= 10667 LenP2D= 34559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.80D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -824.501799956917 -824.601726467915 -0.099926510999 -824.663821957947 -0.062095490031 -824.178027678357 0.485794279590 -824.737365299569 -0.559337621212 -824.782723910937 -0.045358611369 -824.784092842699 -0.001368931762 -824.784126457291 -0.000033614592 -824.784146633367 -0.000020176076 -824.784390091058 -0.000243457691 -824.784390264696 -0.000000173638 -824.784390606293 -0.000000341597 -824.784390870585 -0.000000264291 -824.784390925790 -0.000000055205 -824.784390928569 -0.000000002779 -824.784390928741 -0.000000000172 -824.784390928770 -0.000000000030 -824.784390928753 0.000000000017 -824.784390929 18 8.204228420906e+02 -4.792320161074e+03 1.708084995362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207048. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.23D+03 2.64D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.95D+02 5.21D+00. 108 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.94D-01 8.56D-02. 108 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.23D-04 1.33D-03. 81 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 8.79D-08 2.43D-05. 12 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.58D-11 3.05D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.92D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 528 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.033 0.005 247.020 -3.575 0.002 123.948 720.164 0.017 569.272 -19.951 0.007 231.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3141.600S Sat Dec 2 09:44:55 2017 -14.03051 -9.95356 -9.95356 -9.92035 -9.92035 -9.91772 -9.91772 -9.91179 -9.91178 -9.90969 -9.90969 -9.90858 -9.90858 -9.90744 -9.90744 -9.90619 -9.90618 -9.90135 -9.90135 -9.89910 -9.89910 -0.87673 -0.79750 -0.78511 -0.74674 -0.74196 -0.71049 -0.68671 -0.67556 -0.67222 -0.65553 -0.64252 -0.57667 -0.56866 -0.56358 -0.55579 -0.54856 -0.51972 -0.49510 -0.48080 -0.46112 -0.45849 -0.44487 -0.44008 -0.42728 -0.41830 -0.39706 -0.39206 -0.38733 -0.38491 -0.37355 -0.37134 -0.35993 -0.35575 -0.35469 -0.34742 -0.33636 -0.33111 -0.31490 -0.30460 -0.30000 -0.29655 -0.29497 -0.29261 -0.27831 -0.25706 -0.22893 -0.22402 -0.22252 -0.19877 -0.16251 -0.07709 -0.06137 -0.04405 -0.04123 -0.01213 0.00510 0.03729 0.05404 0.05707 0.10133 0.10741 0.11086 0.11142 0.12157 0.12563 0.12936 0.12982 0.13043 0.13817 0.14004 0.14509 0.15383 0.15737 0.16731 0.17039 0.19160 0.19563 0.19923 0.20547 0.21460 0.21929 0.22518 0.23152 0.23223 0.23588 0.24704 0.25632 0.26148 0.26810 0.27034 0.27217 0.27678 0.28435 0.30147 0.30496 0.30821 0.32321 0.32588 0.33229 0.33479 0.34351 0.34789 0.34966 0.35187 0.35453 0.36034 0.36386 0.36540 0.37463 0.37557 0.37669 0.37947 0.38407 0.39029 0.39181 0.39446 0.39706 0.40228 0.40316 0.40474 0.40952 0.41810 0.42150 0.42878 0.43347 0.43394 0.43554 0.45518 0.45913 0.46967 0.47661 0.48368 0.49014 0.49892 0.50268 0.52563 0.55395 0.55974 0.57345 0.57554 0.58385 0.58810 0.59787 0.60086 0.61058 0.61708 0.62854 0.64215 0.64934 0.66045 0.66177 0.67596 0.71165 0.71785 0.73036 0.73591 0.75736 0.78122 0.78273 0.81298 0.82931 0.88598 0.89389 0.92377 0.92552 0.92994 0.94480 0.95771 0.96068 0.97342 0.97913 0.98420 0.99164 0.99906 1.01937 1.02559 1.03552 1.03676 1.08859 1.12986 1.13006 1.15970 1.16804 1.17543 1.20602 1.21640 1.22441 1.22709 1.25516 1.26539 1.30431 1.31323 1.34103 1.44472 1.45049 1.47039 1.47224 1.53214 22.25455 22.30410 22.47492 22.47684 22.56799 22.56836 22.56991 22.57183 22.61341 22.62215 22.66022 22.66036 22.68770 22.69072 22.71060 22.73186 22.76117 22.76575 22.79076 22.79422 31.55118 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 36 N C C C C C C C 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 -0.526907 0.321986 0.322017 0.146313 0.146360 0.432301 0.432291 -0.419741 -0.419787 -0.372789 -0.372779 -0.472255 -0.472259 -0.234569 -0.234565 -0.425529 -0.425528 -0.263362 -0.263376 -0.243329 -0.243331 0.304780 0.269667 0.269670 0.214552 0.214528 0.237987 0.237988 0.225262 0.225264 0.237817 0.237817 0.227952 0.227953 0.228800 0.228801 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 20 21 N C C C C C C C C C C C C C C C C C C C C -0.222128 0.321986 0.322017 0.146313 0.146360 0.432301 0.432291 -0.150074 -0.150117 -0.158237 -0.158251 -0.234269 -0.234271 -0.009307 -0.009301 -0.187713 -0.187711 -0.035410 -0.035423 -0.014529 -0.014529 0.00000 7.47049884e-05 -3.00715409e-01 9.20103562e-05 3.82032630e+02 4.90293929e-03 2.47019698e+02 -3.57539828e+00 1.54359246e-03 1.23947704e+02 -0.0006 -0.0003 0.0002 5.2123 5.2550 12.7560 31.9118 35.2842 60.3673 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 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|A|A|A 31.9107 35.2170 60.3671 116.3481 130.8365 175.8673 176.2403 197.6822 224.7917 252.9525 314.2020 392.2752 413.3903 424.8979 428.1755 468.8752 472.9383 480.4638 492.6798 496.4584 521.1678 522.0873 562.7960 578.0398 594.8803 628.0070 641.0428 654.5457 715.3461 737.2382 739.4961 758.4670 776.2423 782.1146 782.5709 799.7910 800.7462 807.3809 845.2768 862.8630 874.5080 887.3165 891.4375 910.3403 953.3577 955.5170 970.3193 977.0362 988.7254 988.9912 1011.1379 1028.6603 1040.7354 1057.2111 1092.2525 1097.8349 1149.8335 1151.7057 1177.2250 1177.8242 1186.3871 1187.9017 1233.5779 1236.3504 1255.9991 1263.1102 1286.9502 1313.7145 1332.7425 1375.6302 1409.2814 1410.0113 1416.8590 1418.4315 1440.6463 1447.4300 1455.2139 1456.8054 1489.7837 1520.7722 1537.7388 1586.0123 1592.0591 1594.1651 1596.3716 1631.5755 1632.0926 3117.9238 3118.1424 3124.2240 3124.3163 3127.3284 3127.6800 3141.9646 3142.0846 3146.8283 3148.7970 3161.8103 3162.0595 3164.7751 3169.2682 3550.7496 5.0487 4.8076 4.4600 4.0079 4.3963 3.9854 4.9888 4.8607 4.2507 4.2827 4.7315 4.0061 3.4474 3.3945 2.7131 3.3328 3.3935 1.5675 6.4531 5.6299 4.1969 7.0044 3.3222 3.1990 5.9717 4.1611 3.2162 4.8312 4.5304 1.3933 1.2996 3.7872 1.8892 3.6198 4.8346 2.1363 1.6893 1.9343 4.1858 1.5730 1.7913 4.4906 1.5478 1.3891 1.3727 1.3913 1.3521 1.3363 1.3512 1.3575 4.8143 2.8177 2.3237 2.2100 1.9872 2.0967 1.4410 1.4262 1.0890 1.0913 1.1932 1.2235 1.8881 1.9050 1.6545 1.6380 2.3950 2.3640 2.0015 2.2264 2.6085 3.0819 5.0062 7.7813 2.5167 2.2582 2.5747 2.5262 2.3914 4.0186 2.7269 7.2607 7.1423 5.7498 4.6188 6.8284 5.5289 1.0853 1.0853 1.0882 1.0883 1.0859 1.0861 1.0943 1.0944 1.0935 1.0944 1.1003 1.1004 1.0976 1.0961 1.0743 0.0030 0.0035 0.0096 0.0320 0.0443 0.0726 0.0913 0.1119 0.1266 0.1615 0.2752 0.3632 0.3471 0.3611 0.2931 0.4317 0.4472 0.2132 0.9229 0.8175 0.6716 1.1249 0.6200 0.6298 1.2451 0.9669 0.7787 1.2195 1.3659 0.4462 0.4187 1.2836 0.6707 1.3046 1.7445 0.8051 0.6382 0.7429 1.7621 0.6900 0.8071 2.0831 0.7247 0.6782 0.7351 0.7484 0.7500 0.7516 0.7782 0.7823 2.9000 1.7566 1.4829 1.4554 1.3968 1.4889 1.1225 1.1145 0.8892 0.8920 0.9895 1.0172 1.6928 1.7157 1.5378 1.5397 2.3371 2.4038 2.0946 2.4823 3.0524 3.6100 5.9212 9.2240 3.0775 2.7874 3.2124 3.1587 3.1271 5.4759 3.7991 10.7607 10.6661 8.6094 6.9350 10.7098 8.6772 6.2164 6.2171 6.2580 6.2588 6.2573 6.2598 6.3651 6.3658 6.3797 6.3934 6.4811 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