Gaussian 09 GINC-KIMIK2080 CBGUSER 000037587 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:31NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s2s10;s10;s11;s12;s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14862.inp" -scrdir="/scratch/" chk=000037587.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037587 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 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 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 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 (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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 14 14 15 9 10 27 9 11 4 5 9 16 6 17 18 7 19 20 8 21 22 8 23 24 25 26 11 12 13 14 28 15 29 15 30 31 1.362 1.3713 1.0116 1.3084 1.376 1.5383 1.5382 1.5216 1.1002 1.5279 1.097 1.0979 1.5277 1.0979 1.097 1.526 1.0969 1.0958 1.5261 1.0957 1.097 1.0971 1.0958 1.3921 1.3952 1.4051 1.3988 1.0841 1.4005 1.0853 1.3968 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 9 4 4 4 5 5 9 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 1 1 2 1 1 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 27 27 11 5 9 16 9 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 2 3 3 11 12 12 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 107.4318 126.6099 125.9583 104.7012 111.1865 111.8463 107.1145 111.8676 107.1223 107.3948 111.4204 110.0738 109.9782 109.3922 109.3215 106.529 111.4306 109.9731 110.0632 109.3164 109.4015 106.5298 111.6625 109.436 109.5955 109.4578 109.639 106.933 111.6753 109.602 109.4262 109.6411 109.4462 106.9323 111.6894 109.4091 109.6344 109.4046 109.6386 106.9468 112.6501 120.9419 126.408 104.3885 132.2886 123.3228 110.8284 130.0071 119.1645 116.7512 121.8658 121.383 118.5063 121.0431 120.4507 121.2505 119.3264 119.4231 121.0047 119.4299 119.5654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 27 27 9 9 27 27 11 11 9 9 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 5 5 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 12 12 1 1 11 11 2 2 10 10 10 10 28 28 11 11 29 29 12 12 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 3 2 3 11 12 11 12 1 3 10 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 2 1 2 1 2 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 2 13 2 13 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 -0.0134 -179.9291 179.9718 0.0561 0.0054 -179.9994 -179.9799 0.0152 0.0151 179.9252 -0.0113 179.9986 -54.5012 -176.0415 66.8843 179.6418 58.1016 -58.9726 62.2254 -59.3148 -176.389 54.486 -66.8964 176.0377 -179.6688 58.9488 -58.1171 -62.2358 176.3818 59.3159 -117.3392 62.7575 117.1782 -62.7251 -0.0912 -179.9945 54.6782 -66.6701 176.3641 176.6137 55.2654 -61.7004 -67.0889 171.5628 54.597 -54.6465 -176.3481 66.6889 67.1174 -54.5842 -171.5472 -176.5818 61.7166 -55.2464 -54.7168 66.5638 -176.4469 66.6189 -172.1005 -55.1112 -176.3776 -55.097 61.8923 54.7029 -66.5803 176.4306 176.3819 55.0987 -61.8904 -66.6209 172.0959 55.1068 0.0036 179.9948 -179.9921 -0.0008 179.9973 0.0121 -0.0083 -179.9935 179.996 -0.0108 0.0066 179.9998 0.0119 -179.9882 179.9972 -0.0029 -0.003 179.9941 -179.9963 0.0008 -0.0066 179.9964 179.9936 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6833 LenP2D= 23016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.56D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.00502 0.00565 0.00587 0.01407 0.01887 0.01904 0.02050 0.02072 0.02079 0.02104 0.02116 0.02118 0.02122 0.02130 0.02140 0.02146 0.02431 0.03709 0.03800 0.03927 0.04211 0.04806 0.04835 0.04873 0.05245 0.05527 0.05569 0.06015 0.06550 0.07791 0.08088 0.08135 0.08161 0.08164 0.08384 0.08588 0.12057 0.12146 0.14104 0.15365 0.15995 0.16000 0.16001 0.16045 0.16085 0.17279 0.20975 0.21966 0.22614 0.22996 0.24205 0.24822 0.26943 0.27631 0.28268 0.28685 0.29079 0.29409 0.29831 0.32945 0.33745 0.33915 0.33949 0.34006 0.34014 0.34019 0.34023 0.34088 0.34149 0.34155 0.34190 0.35153 0.35170 0.35371 0.35529 0.39661 0.41725 0.44239 0.45371 0.45715 0.45877 0.46000 0.47536 0.50055 0.52929 0.62764 RFO step: Lambda=-1.79298933D-06. 1 2 0.00097787 0.00000076 0.00000067 0.00000020 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 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 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 2.65875 2.65389 1.92479 2.54241 2.67373 2.94337 2.94339 2.84649 2.10309 2.92206 2.09279 2.09195 2.92205 2.09195 2.09279 2.92338 2.09881 2.09265 2.92340 2.09266 2.09880 2.09686 2.09285 2.71967 2.66313 2.67046 2.66928 2.06989 2.66592 2.06791 2.69417 2.07060 2.07058 1.88457 2.19073 2.20789 1.84164 1.92554 1.93462 1.88634 1.93452 1.88635 1.89489 1.94774 1.91589 1.88336 1.92665 1.92318 1.86471 1.94775 1.88335 1.91591 1.92315 1.92664 1.86473 1.94509 1.91084 1.91319 1.90556 1.92475 1.86253 1.94507 1.91320 1.91085 1.92474 1.90556 1.86254 1.93763 1.90503 1.92395 1.90503 1.92393 1.86671 1.95142 2.14109 2.19067 1.82255 2.32133 2.13930 1.92460 2.26888 2.08971 2.03716 2.13440 2.11162 2.06060 2.09884 2.12374 2.11987 2.08280 2.08051 2.11974 2.08589 2.07755 -0.00006 -3.14151 -3.14158 0.00016 0.00004 -3.14155 3.14155 -0.00003 0.00006 3.14150 -0.00004 3.14156 -0.96076 -3.10256 1.15457 -3.11033 1.03106 -0.99500 1.09826 -1.04354 -3.06959 0.96077 -1.15453 3.10258 3.11040 0.99510 -1.03098 -1.09825 3.06964 1.04356 -2.07032 1.07144 2.06849 -1.07293 -0.00089 3.14087 0.97228 -1.13765 3.10799 3.10792 0.99799 -1.03956 -1.11973 3.05352 1.01597 -0.97228 -3.10798 1.13764 1.11971 -1.01599 -3.05355 -3.10795 1.03954 -0.99802 -0.96722 1.13348 -3.10428 1.14580 -3.03669 -0.99127 -3.09626 -0.99556 1.04986 0.96721 -1.13348 3.10429 3.09625 0.99556 -1.04985 -1.14580 3.03669 0.99128 0.00000 3.14159 3.14159 -0.00001 3.14158 -0.00001 0.00000 3.14159 -3.14158 -0.00001 0.00001 3.14159 0.00001 3.14158 -3.14159 -0.00001 -0.00001 3.14159 -3.14158 0.00002 0.00000 3.14158 -3.14158 0.00001 -0.00044 -0.00045 -0.00006 -0.00019 -0.00022 0.00015 0.00015 -0.00006 -0.00017 -0.00016 -0.00009 -0.00004 -0.00016 -0.00004 -0.00009 0.00001 -0.00006 -0.00011 0.00002 -0.00011 -0.00006 -0.00012 -0.00011 -0.00027 0.00012 0.00003 -0.00006 -0.00003 0.00007 -0.00002 0.00006 -0.00003 -0.00008 -0.00007 -0.00005 0.00012 -0.00008 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00005 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00003 -0.00005 0.00000 0.00004 -0.00001 0.00005 0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00005 -0.00003 0.00003 0.00001 -0.00005 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 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0.00011 0.00016 0.00014 0.00008 0.00006 0.00000 -0.00008 -0.00007 0.00000 0.00001 -0.00014 -0.00008 0.00008 0.00007 0.00053 0.00037 0.00072 0.00018 0.00002 0.00037 0.00020 0.00004 0.00039 -0.00051 -0.00069 -0.00035 -0.00018 -0.00036 -0.00001 -0.00019 -0.00037 -0.00003 0.00006 -0.00001 0.00008 0.00001 0.00007 0.00000 0.00068 0.00132 0.00149 0.00033 0.00096 0.00113 0.00070 0.00134 0.00151 -0.00072 -0.00153 -0.00136 -0.00075 -0.00156 -0.00139 -0.00035 -0.00117 -0.00100 -0.00130 -0.00217 -0.00190 -0.00141 -0.00227 -0.00200 -0.00188 -0.00274 -0.00248 0.00132 0.00218 0.00191 0.00190 0.00276 0.00248 0.00143 0.00229 0.00202 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 2.65798 2.65292 1.92466 2.54223 2.67344 2.94421 2.94423 2.84622 2.10251 2.92143 2.09250 2.09182 2.92142 2.09182 2.09250 2.92339 2.09865 2.09234 2.92341 2.09234 2.09864 2.09652 2.09251 2.71906 2.66332 2.67049 2.66919 2.06982 2.66607 2.06784 2.69430 2.07051 2.07033 1.88417 2.19020 2.20881 1.84147 1.92521 1.93490 1.88627 1.93482 1.88627 1.89477 1.94772 1.91540 1.88323 1.92705 1.92341 1.86470 1.94772 1.88321 1.91541 1.92338 1.92706 1.86472 1.94512 1.91109 1.91333 1.90490 1.92529 1.86221 1.94510 1.91334 1.91110 1.92529 1.90490 1.86221 1.93688 1.90483 1.92451 1.90482 1.92450 1.86677 1.95174 2.14142 2.19003 1.82321 2.32129 2.13868 1.92419 2.26841 2.09059 2.03728 2.13461 2.11129 2.06021 2.09871 2.12427 2.12014 2.08228 2.08076 2.11947 2.08601 2.07771 0.00008 -3.14143 -3.14153 0.00016 -0.00005 3.14156 3.14156 -0.00002 -0.00007 3.14143 0.00004 -3.14156 -0.96023 -3.10219 1.15529 -3.11015 1.03108 -0.99462 1.09846 -1.04350 -3.06920 0.96026 -1.15522 3.10223 3.11022 0.99474 -1.03099 -1.09844 3.06927 1.04354 -2.07026 1.07144 2.06857 -1.07292 -0.00082 3.14087 0.97296 -1.13633 3.10948 3.10825 0.99895 -1.03842 -1.11903 3.05485 1.01748 -0.97300 -3.10951 1.13628 1.11897 -1.01755 -3.05494 -3.10830 1.03837 -0.99902 -0.96852 1.13131 -3.10618 1.14439 -3.03896 -0.99327 -3.09814 -0.99831 1.04739 0.96853 -1.13130 3.10620 3.09815 0.99832 -1.04737 -1.14437 3.03898 0.99330 0.00000 -3.14158 3.14158 0.00000 3.14158 -0.00002 0.00001 3.14159 -3.14159 0.00001 -0.00001 3.14159 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000451 0.000074 0.006784 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.894627e-06 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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 14 14 15 9 10 27 9 11 4 5 9 16 6 17 18 7 19 20 8 21 22 8 23 24 25 26 11 12 13 14 28 15 29 15 30 31 1.407 1.4044 1.0186 1.3454 1.4149 1.5576 1.5576 1.5063 1.1129 1.5463 1.1075 1.107 1.5463 1.107 1.1075 1.547 1.1106 1.1074 1.547 1.1074 1.1106 1.1096 1.1075 1.4392 1.4093 1.4131 1.4125 1.0953 1.4107 1.0943 1.4257 1.0957 1.0957 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001 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 9 9 10 9 4 4 4 5 5 9 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 1 1 2 1 1 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 27 27 11 5 9 16 9 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 2 3 3 11 12 12 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 107.9776 125.5196 126.5028 105.5182 110.3252 110.8457 108.0794 110.8399 108.0798 108.5691 111.5973 109.7724 107.9083 110.3888 110.19 106.8401 111.5978 107.9079 109.7738 110.1884 110.3881 106.841 111.4452 109.483 109.6176 109.1807 110.2798 106.7153 111.4444 109.6183 109.4835 110.2795 109.1804 106.7157 111.0182 109.1504 110.2343 109.1501 110.2331 106.9547 111.8081 122.6756 125.5163 104.4247 133.0025 122.5728 110.2714 129.9973 119.7313 116.7208 122.2923 120.9869 118.0635 120.2549 121.6816 121.4594 119.3359 119.2047 121.4521 119.5129 119.035 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 10 10 27 27 9 9 27 27 11 11 9 9 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 5 5 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 12 12 1 1 11 11 2 2 10 10 10 10 28 28 11 11 29 29 12 12 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 9 10 10 10 10 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 3 2 3 11 12 11 12 1 3 10 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 2 1 2 1 2 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 2 13 2 13 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 -0.0037 -179.9952 -179.9995 0.009 0.0021 180.0024 179.9978 -0.0019 0.0036 179.9949 -0.0023 -180.002 -55.0475 -177.7636 66.1521 -178.2087 59.0752 -57.009 62.9256 -59.7904 -175.8747 55.048 -66.1496 177.7646 178.2126 57.015 -59.0708 -62.9249 175.8774 59.7917 -118.6206 61.3891 118.5157 -61.4746 -0.051 179.9587 55.7077 -65.1825 178.0748 178.0706 57.1804 -59.5623 -64.156 174.9538 58.211 -55.7075 -178.0741 65.1821 64.1549 -58.2117 -174.9555 -178.0722 59.5613 -57.1825 -55.4174 64.9434 -177.8624 65.6494 -173.9898 -56.7955 -177.4024 -57.0416 60.1526 55.4171 -64.9438 177.8628 177.4022 57.0413 -60.1521 -65.6496 173.9895 56.7961 0.0001 -180.0001 179.9998 -0.0004 179.9994 -0.0005 -0.0002 179.9999 -179.9994 -0.0007 0.0008 179.9996 0.0005 179.9995 -179.9997 -0.0007 -0.0006 -180.0002 -179.9994 0.0011 -0.0001 -180.0005 180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:31NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s2s10;s10;s11;s12;s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222497 0.000000 2.510283 2.527922 0.000000 3.569839 3.164077 1.538308 0.000000 3.568922 3.164218 1.538247 2.538303 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2.556036 2.556028 1.546989 1.546998 0.000000 1.406950 1.345384 1.506298 2.522838 2.522759 3.896751 3.896703 4.388139 0.000000 1.404377 2.341821 3.717677 4.628137 4.627553 6.071900 6.071456 6.661050 2.274090 0.000000 2.247332 1.414875 3.668713 4.363914 4.363990 5.859094 5.859152 6.312155 2.197840 1.439185 0.000000 2.580305 3.681073 5.068402 5.971418 5.970643 7.406915 7.406290 8.042936 3.667485 1.409265 2.498224 0.000000 3.590697 2.563030 5.017377 5.579411 5.579670 7.080116 7.080320 7.482930 3.585862 2.466875 1.413146 2.898989 0.000000 3.775135 4.216180 6.086734 6.880866 6.880368 8.379885 8.379475 8.964317 4.600190 2.402370 2.819635 1.412523 2.474212 0.000000 4.161248 3.786934 6.065478 6.716657 6.716591 8.239296 8.239242 8.722049 4.568093 2.790576 2.421353 2.475850 1.410744 1.425694 0.000000 2.623479 3.406515 1.112907 2.177259 2.177274 2.813005 2.813021 3.379955 2.138965 3.985182 4.307168 5.196608 5.711809 6.384108 6.596590 0.000000 3.551072 3.425529 2.195336 1.107455 3.518282 2.193319 3.991645 3.518115 2.766217 4.503437 4.407227 5.731705 5.599492 6.664556 6.608635 2.506628 0.000000 3.995149 2.830211 2.170685 1.107011 2.819129 2.190445 3.391525 2.840468 2.720418 4.732508 4.132078 6.098456 5.166720 6.810523 6.419959 3.079698 1.778275 0.000000 3.994385 2.830861 2.170689 2.819103 1.107011 3.391473 2.190419 2.840420 2.720356 4.731946 4.132184 6.097703 5.167032 6.810033 6.419915 3.079706 3.824771 2.629009 0.000000 3.549625 3.426397 2.195367 3.518295 1.107459 3.991640 2.193310 3.518110 2.766105 4.502423 4.407357 5.730337 5.599930 6.663683 6.608520 2.506675 4.361601 3.824797 1.778287 0.000000 5.032295 5.161189 2.849727 2.184058 3.402319 1.110643 2.832201 2.180755 4.234592 6.293995 6.327995 7.550801 7.634842 8.651866 8.687559 2.641564 2.509462 3.102825 4.077393 4.231669 0.000000 5.754115 5.223893 3.523064 2.183368 3.988711 1.107383 3.512805 2.192491 4.699189 6.794019 6.487297 8.111990 7.616234 9.014244 8.798480 3.821219 2.525178 2.513244 4.215856 5.038302 1.779694 0.000000 5.753221 5.224468 3.523086 3.988730 2.183376 3.512804 1.107387 2.192498 4.699126 6.793347 6.487389 8.111023 7.616561 9.013599 8.798397 3.821247 5.038310 4.215913 2.513231 2.525171 3.842844 4.358037 0.000000 5.031670 5.161544 2.849742 3.402334 2.184056 2.832198 1.110638 2.180756 4.234548 6.293551 6.328053 7.550166 7.635040 8.651455 8.687508 2.641587 4.231667 4.077435 3.102808 2.509467 2.661776 3.842839 1.779696 0.000000 5.886764 4.823195 3.414034 2.832760 2.832750 2.179598 2.179602 1.109613 4.575341 6.817542 6.236487 8.225103 7.264409 9.000777 8.584131 4.064077 3.841661 2.667523 2.667468 3.841646 3.092870 2.501845 2.501843 3.092867 0.000000 6.555594 6.045126 4.009827 3.516689 3.516673 2.191988 2.191981 1.107489 5.444231 7.708984 7.410473 9.075865 8.590133 10.036832 9.823823 4.203105 4.360513 3.852409 3.852356 4.360497 2.500598 2.537377 2.537360 2.500584 1.781712 0.000000 1.018557 3.249799 2.845982 3.948154 3.946928 5.079003 5.078053 5.762816 2.163822 2.170613 3.241386 2.978984 4.540017 4.331228 4.952709 2.486358 3.788821 4.547199 4.546122 3.786662 4.944709 5.935521 5.934140 4.943695 6.259544 6.663084 0.000000 2.953997 4.540020 5.509138 6.468910 6.467837 7.820415 7.819529 8.514226 4.255908 2.198890 3.498994 1.095337 3.994296 2.188173 3.470712 5.418066 6.155449 6.754795 6.753766 6.153539 7.813306 8.559503 8.558127 7.812385 8.819691 9.494884 2.978369 0.000000 4.426209 2.877258 5.413138 5.808386 5.809035 7.255514 7.256032 7.550395 4.119710 3.462784 2.180079 3.993270 1.094290 3.472892 2.192996 6.250200 5.925299 5.201320 5.202085 5.926376 7.941672 7.704653 7.705489 7.942167 7.173130 8.650814 5.420634 5.088584 0.000000 4.717350 5.311282 7.116826 7.922068 7.921453 9.414413 9.413896 10.027168 5.647554 3.402001 3.915033 2.170797 3.454842 1.095715 2.181202 7.340813 7.652416 7.881581 7.880976 7.651336 9.639028 10.045995 10.045173 9.638504 10.087411 11.091479 5.143470 2.513323 4.365049 0.000000 5.255243 4.713012 7.086079 7.672857 7.672905 9.196110 9.196150 9.647660 5.602732 3.885990 3.417928 3.455340 2.171106 2.179337 1.095702 7.663208 7.568185 7.287117 7.287197 7.568266 9.696153 9.707028 9.707095 9.696194 9.432443 10.754190 6.045640 4.359245 2.525326 2.492120 0.000000 1.9636435 0.2707702 0.2639176 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6829 LenP2D= 22912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.10D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -613.354890535504 -613.410196362584 -0.055305827080 -613.616067163481 -0.205870800897 -613.617901701203 -0.001834537723 -613.661729726673 -0.043828025470 -613.662931665648 -0.001201938975 -613.663114962924 -0.000183297276 -613.663137213179 -0.000022250255 -613.663206543381 -0.000069330202 -613.663206497626 0.000000045755 -613.663207012595 -0.000000514969 -613.663207068372 -0.000000055777 -613.663207079841 -0.000000011469 -613.663207080742 -0.000000000901 -613.663207080825 -0.000000000083 -613.663207080859 -0.000000000035 -613.663207080837 0.000000000022 -613.663207081 17 6.115017376817e+02 -3.323453531287e+03 1.149579576286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.48554267e-01 1.33757646e+00 -6.03446355e-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 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 -0.000367719 0.033562431 -0.000044315 0.010693341 -0.037463947 -0.000007288 -0.013547157 -0.003180188 -0.000118014 -0.000985105 -0.002316929 -0.003803143 -0.001116031 -0.002351618 0.003812507 0.000971280 -0.000819686 -0.002146387 0.001060745 -0.000623697 0.002074371 0.004993733 0.000090168 0.000026429 0.060643361 0.010318419 0.000113774 -0.020555138 0.024834207 -0.000002772 -0.026403829 -0.033698919 0.000042289 -0.002790758 0.005609123 -0.000027515 -0.002193381 -0.007451940 -0.000002942 -0.008087390 0.016594943 -0.000002362 0.000522029 -0.016757539 0.000010649 0.001012590 0.008712262 -0.000008748 -0.004224693 0.002505908 -0.005141359 -0.003185199 -0.005487129 0.001638722 -0.003200344 -0.005518392 -0.001620046 -0.004212534 0.002515532 0.005146468 0.002031496 0.008362256 -0.000533488 0.002838745 -0.001978304 -0.006631251 0.002853442 -0.001990081 0.006687121 0.002031337 0.008273080 0.000516528 -0.000735823 -0.007756046 0.000003321 0.007877075 0.000350241 0.000014381 0.003032765 0.004803155 -0.000011190 -0.001648441 0.007627474 -0.000001831 0.002614138 -0.005976440 0.000005868 -0.005327132 0.002623636 0.000004777 -0.004595405 -0.003411981 0.000005445 0.060643361 0.010947425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.674745211227 -613.674841746839 -0.000096535612 -613.674833961143 0.000007785696 -613.674843551049 -0.000009589907 -613.674855984716 -0.000012433667 -613.674856121141 -0.000000136425 -613.674856126742 -0.000000005601 -613.674856262407 -0.000000135665 -613.674856272955 -0.000000010548 -613.674856273296 -0.000000000341 -613.674856273358 -0.000000000062 -613.674856273364 -0.000000000006 -613.674856273 12 6.104738670902e+02 -3.298650510466e+03 1.137851081825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 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 -14.049476 -13.979153 -9.962862 -9.940718 -9.921316 -9.915661 -9.908966 -9.901979 -9.898474 -9.897700 -9.889594 -9.889577 -9.889168 -9.889160 -9.887176 -0.929956 -0.799967 -0.767899 -0.750524 -0.692406 -0.669604 -0.665213 -0.649064 -0.575873 -0.564027 -0.544216 -0.538792 -0.523058 -0.491382 -0.482657 -0.449388 -0.429798 -0.405908 -0.394432 -0.393424 -0.386182 -0.384032 -0.381321 -0.373859 -0.336434 -0.336063 -0.329277 -0.320195 -0.309126 -0.299044 -0.296274 -0.293568 -0.273213 -0.266959 -0.263945 -0.257303 -0.211255 -0.201653 -0.194725 -0.045193 -0.012478 0.012999 0.050280 0.089419 0.099893 0.103975 0.105302 0.112626 0.119416 0.122606 0.129458 0.134836 0.139520 0.140107 0.154506 0.159319 0.168325 0.180762 0.184154 0.193944 0.196352 0.198118 0.206967 0.210980 0.212800 0.216835 0.217310 0.232429 0.232661 0.237062 0.274869 0.276464 0.282221 0.287910 0.291866 0.301886 0.312248 0.320264 0.321219 0.332141 0.334855 0.337321 0.347478 0.359594 0.365999 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2.801523 2.846258 2.983375 2.866662 2.994824 3.123218 2.820445 2.910312 2.896957 3.165832 2.896617 2.929296 2.811723 2.672081 2.557560 2.711807 2.747277 2.691813 2.693747 2.625698 2.598544 2.676741 2.692358 2.775595 2.684533 2.773161 2.838880 3.460028 3.058794 3.220609 4.200797 57.408679 57.415953 57.412651 57.411914 57.405072 57.412804 57.394506 57.402736 57.393787 57.366105 57.387626 57.389986 57.381488 80.071888 80.068715 6.104738670902D+02 PT948.400S Sat May 6 22:03:15 2017 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 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 -0.424161 -0.002594 -0.110958 -0.471657 -0.471677 -0.408106 -0.408059 -0.395684 0.106832 0.251364 0.018325 -0.398845 -0.367936 -0.222274 -0.237494 0.194061 0.210130 0.234650 0.234668 0.210091 0.193665 0.208692 0.208756 0.193566 0.203188 0.204240 0.305849 0.234538 0.249628 0.227704 0.229498 0.00000 -9.91566 -9.90897 -9.90198 -9.89847 -9.89770 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -14.04948 -13.97915 -9.96286 -9.94072 -9.92132 -9.91566 -9.90897 -9.90198 -9.89847 -9.89770 -9.88959 -9.88958 -9.88917 -9.88916 -9.88718 -0.92996 -0.79997 -0.76790 -0.75052 -0.69241 -0.66960 -0.66521 -0.64906 -0.57587 -0.56403 -0.54422 -0.53879 -0.52306 -0.49138 -0.48266 -0.44939 -0.42980 -0.40591 -0.39443 -0.39342 -0.38618 -0.38403 -0.38132 -0.37386 -0.33643 -0.33606 -0.32928 -0.32020 -0.30913 -0.29904 -0.29627 -0.29357 -0.27321 -0.26696 -0.26394 -0.25730 -0.21125 -0.20165 -0.19472 -0.04519 -0.01248 0.01300 0.05028 0.08942 0.09989 0.10398 0.10530 0.11263 0.11942 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.15916 0.83107 0.82883 0.74289 0.97584 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0619 3.3174 -0.0021 3.4832 -82.4709 -81.8177 -93.3415 -0.4025 0.0000 -0.0091 3.4058 4.0590 -7.4648 -0.4025 0.0000 -0.0091 -63.2933 13.1715 -0.0331 -26.2842 -4.6477 -0.0039 3.3144 -1.8925 -0.0254 0.0194 -4728.6046 -448.1090 -409.3816 6.7540 -0.1581 6.8204 -0.1316 -0.1119 -0.0323 -859.0144 -951.2201 -164.8541 -0.0940 -0.0647 -3.8306 0 -613.6748563 8.774E-9 1.512E-4 2.532148,3.0177579,-5.5499059,-0.2992475,0.0000265,-0.0067726 C01 [X(C13H16N2)] 0.4177739 1.305163 -0.0008241 @ -0.000225313 -0.000264850 -0.000005285 -0.000024459 0.000134453 -0.000006269 -0.000227758 0.000210987 0.000004061 0.000281882 -0.000090891 -0.000220868 0.000283188 -0.000089564 0.000223809 -0.000211445 -0.000068523 -0.000048128 -0.000209835 -0.000072588 0.000049414 0.000226206 0.000006402 0.000000107 -0.000471525 0.000298736 0.000003549 0.000839029 -0.000213013 0.000001963 -0.000096647 0.000355543 0.000002673 -0.000145587 0.000043713 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AuxInfo=1/0/N:8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:31NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s2s10;s10;s11;s12;s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000037587 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:31NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s2s10;s10;s11;s12;s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32643.inp" -scrdir="/scratch/" chk=000037587-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037587 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 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 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 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 (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| 0.000835 0.000151 0.008695 0.001802 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.180500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.6506816667 182 424 182 54 54 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 31 31 31 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 0 184.15249999999997 AuxInfo=1/0/N:8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:31NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s2s10;s10;s11;s12;s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279470 0.000000 2.556712 2.536448 0.000000 3.622991 3.141520 1.557565 0.000000 3.622150 3.142074 1.557576 2.556835 0.000000 4.940713 4.582250 2.567102 1.546286 2.985157 0.000000 4.940099 4.582632 2.567116 2.985175 1.546282 2.550115 0.000000 5.561717 4.940357 3.005181 2.556036 2.556028 1.546989 1.546998 0.000000 1.406950 1.345384 1.506298 2.522839 2.522759 3.896752 3.896704 4.388140 0.000000 1.404377 2.341821 3.717677 4.628137 4.627553 6.071901 6.071457 6.661051 2.274090 0.000000 2.247332 1.414876 3.668713 4.363915 4.363990 5.859095 5.859152 6.312155 2.197840 1.439185 0.000000 2.580305 3.681074 5.068402 5.971418 5.970643 7.406915 7.406291 8.042936 3.667485 1.409265 2.498224 0.000000 3.590696 2.563030 5.017376 5.579411 5.579669 7.080116 7.080320 7.482931 3.585862 2.466875 1.413146 2.898989 0.000000 3.775134 4.216179 6.086733 6.880866 6.880367 8.379885 8.379475 8.964317 4.600189 2.402370 2.819634 1.412522 2.474212 0.000000 4.161248 3.786934 6.065478 6.716658 6.716591 8.239297 8.239242 8.722050 4.568093 2.790576 2.421353 2.475850 1.410745 1.425694 0.000000 2.623479 3.406515 1.112908 2.177260 2.177274 2.813006 2.813022 3.379956 2.138965 3.985182 4.307168 5.196608 5.711809 6.384107 6.596590 0.000000 3.551072 3.425529 2.195336 1.107455 3.518282 2.193319 3.991645 3.518115 2.766217 4.503437 4.407227 5.731706 5.599493 6.664556 6.608636 2.506628 0.000000 3.995149 2.830211 2.170685 1.107011 2.819129 2.190445 3.391526 2.840468 2.720418 4.732508 4.132078 6.098456 5.166720 6.810522 6.419959 3.079698 1.778274 0.000000 3.994386 2.830861 2.170689 2.819103 1.107011 3.391473 2.190419 2.840420 2.720357 4.731946 4.132185 6.097704 5.167032 6.810033 6.419915 3.079707 3.824771 2.629009 0.000000 3.549625 3.426397 2.195367 3.518295 1.107459 3.991640 2.193309 3.518110 2.766105 4.502423 4.407357 5.730338 5.599930 6.663682 6.608520 2.506675 4.361601 3.824797 1.778288 0.000000 5.032296 5.161189 2.849728 2.184058 3.402320 1.110643 2.832201 2.180755 4.234593 6.293995 6.327996 7.550802 7.634842 8.651866 8.687560 2.641565 2.509461 3.102825 4.077393 4.231670 0.000000 5.754115 5.223893 3.523064 2.183368 3.988711 1.107383 3.512805 2.192491 4.699190 6.794019 6.487297 8.111990 7.616234 9.014244 8.798481 3.821219 2.525178 2.513244 4.215856 5.038302 1.779693 0.000000 5.753221 5.224468 3.523087 3.988730 2.183376 3.512804 1.107387 2.192497 4.699127 6.793347 6.487389 8.111023 7.616560 9.013599 8.798397 3.821247 5.038310 4.215913 2.513231 2.525171 3.842844 4.358037 0.000000 5.031670 5.161543 2.849742 3.402333 2.184056 2.832198 1.110638 2.180756 4.234548 6.293551 6.328052 7.550166 7.635040 8.651454 8.687507 2.641586 4.231666 4.077434 3.102807 2.509466 2.661776 3.842839 1.779697 0.000000 5.886765 4.823195 3.414035 2.832760 2.832750 2.179598 2.179602 1.109613 4.575342 6.817542 6.236488 8.225104 7.264409 9.000777 8.584131 4.064077 3.841661 2.667523 2.667467 3.841646 3.092869 2.501845 2.501843 3.092867 0.000000 6.555594 6.045125 4.009827 3.516689 3.516673 2.191988 2.191981 1.107488 5.444231 7.708984 7.410472 9.075865 8.590132 10.036832 9.823823 4.203105 4.360513 3.852409 3.852355 4.360496 2.500597 2.537377 2.537361 2.500584 1.781711 0.000000 1.018557 3.249799 2.845981 3.948155 3.946928 5.079004 5.078053 5.762816 2.163822 2.170613 3.241386 2.978985 4.540017 4.331228 4.952710 2.486358 3.788821 4.547199 4.546122 3.786662 4.944709 5.935521 5.934139 4.943694 6.259544 6.663084 0.000000 2.953997 4.540020 5.509137 6.468910 6.467837 7.820416 7.819529 8.514226 4.255907 2.198890 3.498994 1.095337 3.994295 2.188173 3.470711 5.418066 6.155449 6.754795 6.753766 6.153539 7.813307 8.559503 8.558127 7.812385 8.819691 9.494884 2.978370 0.000000 4.426209 2.877258 5.413138 5.808387 5.809034 7.255514 7.256032 7.550395 4.119710 3.462784 2.180079 3.993271 1.094290 3.472892 2.192996 6.250200 5.925299 5.201319 5.202085 5.926376 7.941672 7.704653 7.705489 7.942167 7.173130 8.650814 5.420635 5.088583 0.000000 4.717350 5.311283 7.116826 7.922068 7.921453 9.414414 9.413896 10.027169 5.647554 3.402001 3.915034 2.170797 3.454843 1.095716 2.181202 7.340814 7.652417 7.881582 7.880976 7.651337 9.639029 10.045996 10.045173 9.638504 10.087411 11.091480 5.143471 2.513323 4.365049 0.000000 5.255243 4.713012 7.086079 7.672857 7.672905 9.196111 9.196150 9.647661 5.602732 3.885990 3.417929 3.455340 2.171106 2.179337 1.095702 7.663208 7.568185 7.287118 7.287197 7.568266 9.696153 9.707029 9.707095 9.696194 9.432444 10.754190 6.045641 4.359245 2.525326 2.492120 0.000000 C13H16N2 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 0 184.15249999999997 AuxInfo=1/0/N:8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:31NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s2s10;s10;s11;s12;s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9636433 0.2707702 0.2639176 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= 7503 NPrTT= 38038 LenC2= 6829 LenP2D= 22912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.10D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -613.388180559476 -613.424500899255 -0.036320339780 -613.618414498806 -0.193913599550 -613.613622713980 0.004791784826 -613.671315667682 -0.057692953702 -613.674453265254 -0.003137597572 -613.674799100566 -0.000345835312 -613.674840723523 -0.000041622957 -613.674841713615 -0.000000990092 -613.674852548632 -0.000010835016 -613.674852785556 -0.000000236925 -613.674852728082 0.000000057474 -613.674852824801 -0.000000096719 -613.674852826800 -0.000000001998 -613.674852827211 -0.000000000412 -613.674852827265 -0.000000000053 -613.674852827254 0.000000000010 -613.674852827 17 6.104738708944e+02 -3.298650459576e+03 1.137851054188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742839. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 3.74D+02 1.00D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 9.88D+01 1.87D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 4.27D-01 1.34D-01. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 1.53D-04 1.08D-03. 55 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 1.38D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 1.30D-12 9.42D-08. 2 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 7.77D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 436 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.507 3.756 136.360 0.013 0.049 95.245 360.131 11.679 295.364 0.039 0.201 146.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.200S Sat May 6 22:09:55 2017 -14.04948 -13.97915 -9.96286 -9.94072 -9.92132 -9.91566 -9.90897 -9.90198 -9.89847 -9.89770 -9.88959 -9.88958 -9.88917 -9.88916 -9.88718 -0.92996 -0.79997 -0.76790 -0.75052 -0.69241 -0.66960 -0.66521 -0.64906 -0.57587 -0.56403 -0.54422 -0.53879 -0.52306 -0.49138 -0.48266 -0.44939 -0.42980 -0.40591 -0.39443 -0.39342 -0.38618 -0.38403 -0.38132 -0.37386 -0.33643 -0.33606 -0.32928 -0.32020 -0.30913 -0.29904 -0.29627 -0.29357 -0.27321 -0.26696 -0.26394 -0.25730 -0.21125 -0.20165 -0.19472 -0.04519 -0.01248 0.01300 0.05028 0.08942 0.09989 0.10398 0.10530 0.11263 0.11942 0.12261 0.12946 0.13484 0.13952 0.14011 0.15451 0.15932 0.16833 0.18076 0.18415 0.19394 0.19635 0.19812 0.20697 0.21098 0.21280 0.21684 0.21731 0.23243 0.23266 0.23706 0.27486 0.27646 0.28222 0.28791 0.29187 0.30189 0.31225 0.32026 0.32122 0.33214 0.33485 0.33732 0.34748 0.35959 0.36600 0.37230 0.37332 0.38019 0.38836 0.39387 0.39915 0.40775 0.41429 0.42001 0.43605 0.43763 0.45171 0.46584 0.47458 0.47745 0.48655 0.49149 0.50030 0.51541 0.52941 0.57699 0.58723 0.59718 0.61387 0.61898 0.62867 0.63588 0.67688 0.69255 0.69296 0.70838 0.71711 0.73306 0.74503 0.81912 0.85129 0.87597 0.90398 0.91896 0.93873 0.94824 0.95906 0.97276 0.98004 0.99885 1.01115 1.03476 1.05766 1.09456 1.11335 1.11508 1.11720 1.13779 1.16745 1.17195 1.17934 1.19388 1.21335 1.21897 1.24908 1.28688 1.37250 1.43604 1.45089 1.46481 1.47544 1.54568 22.34637 22.45858 22.53928 22.56016 22.57841 22.59907 22.64263 22.64578 22.67041 22.67346 22.68219 22.70544 22.77685 31.49239 31.59269 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 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 -0.466479 -0.063783 -0.145617 -0.451019 -0.451007 -0.393483 -0.393475 -0.388886 0.171439 0.271695 0.023904 -0.378647 -0.362095 -0.218976 -0.233847 0.199148 0.206986 0.231579 0.231563 0.206976 0.187648 0.203301 0.203303 0.187646 0.196891 0.199707 0.302469 0.230588 0.247021 0.222086 0.223361 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 N N C C C C C C C C C C C C C -0.164010 -0.063783 0.053531 -0.012453 -0.012469 -0.002533 -0.002526 0.007712 0.171439 0.271695 0.023904 -0.148058 -0.115073 0.003111 -0.010486 0.00000 -4.12275614e-01 -1.30690608e+00 -1.71119419e-03 2.23507469e+02 3.75645033e+00 1.36359719e+02 1.26837350e-02 4.87737868e-02 9.52446766e+01 -11.7702 -3.9822 -0.0007 -0.0006 -0.0005 7.3398 14.2099 59.8110 70.8081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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