Gaussian 09 GINC-KIMIK2068 CBGUSER 000288573 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14609999999988 0 1 AuxInfo=1/0/N:19,17,14,13,11,10,18,9,12,15,16,8,7,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s9;s2s6s9;s10;s11s13;s1s3s8;s5s6s7;s1;s4s7;s18;s9;s10;s10;s11;s11;s13;s14;s6;s7;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10253.inp" -scrdir="/scratch/" chk=000288573.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288573 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 (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 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 17 17 17 18 19 19 19 15 17 12 15 18 8 16 12 16 27 16 18 28 9 10 15 11 12 20 13 21 22 14 23 24 14 25 26 29 30 31 19 32 33 34 1.3792 1.4533 1.2076 1.2035 1.2144 1.4771 1.3131 1.4326 1.4211 1.0404 1.4301 1.4206 1.0317 1.556 1.5479 1.5483 1.5358 1.5231 1.131 1.4943 1.1121 1.1161 1.4961 1.1133 1.1154 1.335 1.0906 1.0904 1.0945 1.0943 1.095 1.4957 1.1055 1.1004 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 12 12 16 16 16 18 5 5 5 9 9 10 8 8 8 11 11 12 8 8 8 13 13 21 9 9 9 14 14 23 2 2 6 10 10 14 11 11 13 1 1 3 5 5 6 1 1 1 29 29 30 4 4 7 18 18 18 32 32 33 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 17 16 16 27 27 18 28 28 9 10 15 10 15 15 11 12 20 12 20 20 13 21 22 21 22 22 14 23 24 23 24 24 6 9 9 14 25 25 13 26 26 3 8 8 6 7 7 29 30 31 30 31 31 7 19 19 32 33 34 33 34 34 116.5521 118.8589 120.3287 119.0612 120.6072 126.008 114.0251 119.9536 111.9503 109.0721 103.6678 112.3154 110.7752 108.6659 112.5147 111.3814 107.9114 111.2796 107.6326 105.7581 113.6394 109.7706 108.8065 108.9476 110.2146 105.1155 114.3603 108.8097 109.0714 108.8443 109.5514 105.8573 117.8854 126.7869 115.1723 123.7838 114.4938 121.7171 123.7632 114.5997 121.6334 121.9351 109.6075 128.4559 124.4796 116.5754 118.9445 108.9125 102.7017 110.0086 112.018 110.7065 112.1697 121.024 125.086 113.8898 109.9447 112.7676 112.7374 106.6856 106.6583 107.6881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 16 16 16 8 8 16 16 27 27 12 12 27 27 18 18 28 28 16 16 28 28 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 15 5 5 9 9 10 10 8 8 8 12 12 12 20 20 20 8 8 11 11 20 20 8 8 21 21 22 22 9 9 23 23 24 24 10 10 25 25 4 4 4 7 7 7 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 18 15 15 17 17 17 8 8 8 16 16 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 3 8 29 30 31 9 10 15 6 7 2 9 2 9 5 7 5 7 5 6 5 6 4 19 4 19 11 12 20 11 12 20 11 12 20 13 21 22 13 21 22 13 21 22 1 3 1 3 1 3 14 23 24 14 23 24 14 23 24 2 6 2 6 2 6 14 25 14 25 14 25 13 26 13 26 13 26 11 26 11 26 32 33 34 32 33 34 -3.0197 177.4023 -68.9129 172.1758 52.5892 33.2879 -91.6365 152.732 -3.1817 177.0749 176.8306 -7.3895 -3.7845 171.9954 -11.2401 168.4977 169.3846 -10.8777 -176.2497 3.992 2.4118 -177.3465 0.5953 -179.5676 -177.9937 1.8434 -174.4021 -48.6562 67.005 -51.2932 74.4527 -169.8861 70.4239 -163.8302 -48.169 164.3826 42.108 -72.42 39.6718 -82.6029 162.8691 -83.2408 154.4845 39.9565 -90.574 89.8833 29.6712 -149.8714 153.507 -26.0357 37.529 -84.395 160.5694 -88.2721 149.8039 34.7683 156.2852 34.3612 -80.6743 -148.5923 36.0661 -22.1653 162.4931 94.4292 -80.9124 -15.3538 165.4781 107.3748 -71.7933 -137.7772 43.0547 -12.9939 167.6961 108.9112 -70.3989 -135.7744 44.9156 1.4679 -179.2689 -179.422 -0.1589 -0.8108 -119.7282 118.0525 179.3598 60.4424 -61.7769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9389 LenP2D= 30714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.48D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00284 0.00585 0.00738 0.00825 0.00905 0.01263 0.01328 0.01355 0.01389 0.01418 0.01608 0.01621 0.01860 0.01874 0.01967 0.02776 0.03222 0.03970 0.04151 0.04237 0.04582 0.04839 0.05278 0.05397 0.05799 0.06364 0.06944 0.07261 0.07540 0.08004 0.09316 0.09496 0.09985 0.10194 0.10385 0.10561 0.12803 0.14125 0.15140 0.15447 0.15969 0.15987 0.16000 0.16005 0.16024 0.16043 0.16196 0.16517 0.18639 0.21350 0.21905 0.21975 0.23426 0.24023 0.24679 0.24966 0.25043 0.25388 0.26617 0.27164 0.27490 0.28200 0.29442 0.30829 0.31318 0.31693 0.31880 0.32029 0.32198 0.32357 0.32432 0.32488 0.33057 0.33301 0.33656 0.33756 0.34264 0.34320 0.34576 0.34749 0.35219 0.37094 0.38123 0.40172 0.41074 0.41287 0.41566 0.43121 0.49485 0.55932 0.61870 0.64096 0.82913 0.97654 1.02704 RFO step: Lambda=-5.07519403D-07. 1 2 3 0.00148314 0.00000224 0.00000000 0.00000191 0.00000025 0.00000025 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.63514 2.80298 2.37571 2.35732 2.40143 2.82936 2.47076 2.66037 2.65198 1.95999 2.68580 2.64003 1.93523 2.95359 2.93934 2.92774 2.91962 2.90888 2.09685 2.86639 2.09628 2.08676 2.86427 2.09420 2.09190 2.56517 2.07449 2.07511 2.08401 2.07655 2.08416 2.87337 2.07682 2.08868 2.08910 2.01607 2.01823 2.11939 2.10717 2.05103 2.23768 1.95795 2.08702 1.95275 1.90325 1.82180 1.93520 1.94347 1.90353 1.97472 1.92880 1.86894 1.95246 1.89524 1.83607 1.96077 1.89999 1.89023 1.92203 1.92578 1.86204 1.97684 1.91195 1.88385 1.91571 1.91263 1.85893 2.10960 2.17791 1.99269 2.15556 2.03508 2.09254 2.16067 2.03382 2.08869 2.14435 1.94326 2.19446 2.20665 2.04226 2.03420 1.91880 1.83016 1.92339 1.94212 1.90556 1.94294 2.13776 2.14424 2.00117 1.89746 1.94049 1.93912 1.90173 1.89963 1.88473 -0.03197 3.06154 -1.06117 3.13269 1.04004 0.62942 -1.51778 2.73316 -0.06158 3.06636 3.13615 -0.08465 -0.12173 2.94066 -0.24142 2.91377 3.01285 -0.11514 -3.08366 0.04565 0.02216 -3.13171 0.00897 -3.13708 -3.09453 0.04260 -3.10174 -0.89693 1.09393 -0.97277 1.23204 -3.06029 1.15011 -2.92826 -0.93740 2.94025 0.80671 -1.21146 0.78260 -1.35093 2.91408 -1.36354 2.78611 0.76793 -1.49029 1.60154 0.61964 -2.57172 2.76084 -0.43052 0.64894 -1.49608 2.76974 -1.54324 2.59492 0.57757 2.72129 0.57627 -1.44109 -2.60209 0.62229 -0.38489 2.83948 1.66953 -1.38929 -0.31749 2.82459 1.80350 -1.33760 -2.42867 0.71342 -0.16106 2.98392 1.98188 -1.15632 -2.26563 0.87935 -0.00698 3.13112 3.13410 -0.01098 -0.01914 -2.11262 2.07092 3.12693 1.03344 -1.06620 0.00000 -0.00005 0.00017 0.00002 -0.00012 -0.00003 0.00009 -0.00005 0.00004 0.00000 -0.00010 0.00000 0.00005 0.00002 0.00003 -0.00003 -0.00005 -0.00006 0.00008 -0.00012 0.00000 0.00003 -0.00005 -0.00002 0.00002 -0.00008 -0.00002 -0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00003 -0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00004 0.00004 -0.00011 0.00009 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00008 0.00004 0.00005 0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00011 0.00012 -0.00001 -0.00005 0.00007 -0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00006 -0.00002 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 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0.00040 -0.00004 -0.00157 -0.00201 0.00002 0.00041 -0.00114 -0.00075 -0.00050 -0.00281 0.00072 -0.00159 -0.00002 0.00023 -0.00007 0.00008 0.00033 0.00003 -0.00024 0.00001 -0.00029 -0.00052 -0.00053 -0.00045 -0.00091 -0.00092 -0.00084 -0.00077 -0.00079 -0.00070 -0.00173 -0.00253 -0.00129 -0.00209 -0.00143 -0.00223 0.00072 0.00084 0.00047 0.00072 0.00083 0.00047 0.00092 0.00104 0.00067 0.00106 0.00024 0.00123 0.00040 0.00110 0.00028 0.00090 0.00136 0.00092 0.00138 0.00110 0.00156 -0.00070 -0.00106 -0.00100 -0.00135 -0.00062 -0.00098 -0.00008 0.00029 -0.00056 -0.00019 -0.00186 -0.00195 -0.00178 0.00045 0.00036 0.00054 2.63536 2.80281 2.37597 2.35747 2.40130 2.82909 2.47088 2.66034 2.65197 1.95988 2.68553 2.64026 1.93531 2.95344 2.93958 2.92773 2.91954 2.90872 2.09706 2.86617 2.09630 2.08680 2.86417 2.09413 2.09192 2.56512 2.07444 2.07506 2.08395 2.07655 2.08413 2.87363 2.07673 2.08861 2.08906 2.01602 2.01834 2.11958 2.10670 2.05151 2.23762 1.95827 2.08673 1.95312 1.90311 1.82177 1.93523 1.94350 1.90325 1.97481 1.92860 1.86910 1.95271 1.89515 1.83583 1.96089 1.89996 1.88992 1.92199 1.92595 1.86213 1.97666 1.91175 1.88398 1.91582 1.91245 1.85926 2.10932 2.17819 1.99274 2.15570 2.03510 2.09238 2.16068 2.03401 2.08849 2.14412 1.94359 2.19433 2.20635 2.04250 2.03426 1.91903 1.83013 1.92327 1.94225 1.90552 1.94277 2.13788 2.14448 2.00080 1.89754 1.94006 1.93883 1.90197 1.89980 1.88497 -0.03160 3.06114 -1.05554 3.13807 1.04570 0.62899 -1.51839 2.73295 -0.06134 3.06704 3.13468 -0.08529 -0.12110 2.94211 -0.24102 2.91373 3.01129 -0.11715 -3.08364 0.04606 0.02102 -3.13246 0.00847 -3.13989 -3.09381 0.04101 -3.10176 -0.89670 1.09385 -0.97269 1.23237 -3.06026 1.14987 -2.92825 -0.93769 2.93973 0.80618 -1.21191 0.78170 -1.35185 2.91324 -1.36432 2.78532 0.76723 -1.49203 1.59900 0.61835 -2.57381 2.75941 -0.43275 0.64966 -1.49524 2.77022 -1.54252 2.59576 0.57803 2.72221 0.57731 -1.44041 -2.60102 0.62252 -0.38366 2.83988 1.67063 -1.38901 -0.31659 2.82595 1.80442 -1.33623 -2.42756 0.71498 -0.16177 2.98286 1.98088 -1.15768 -2.26625 0.87837 -0.00706 3.13141 3.13355 -0.01117 -0.02100 -2.11458 2.06914 3.12738 1.03381 -1.06566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000037 0.006223 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.731141e-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 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 17 17 17 18 19 19 19 15 17 12 15 18 8 16 12 16 27 16 18 28 9 10 15 11 12 20 13 21 22 14 23 24 14 25 26 29 30 31 19 32 33 34 1.3945 1.4833 1.2572 1.2474 1.2708 1.4972 1.3075 1.4078 1.4034 1.0372 1.4213 1.397 1.0241 1.563 1.5554 1.5493 1.545 1.5393 1.1096 1.5168 1.1093 1.1043 1.5157 1.1082 1.107 1.3574 1.0978 1.0981 1.1028 1.0989 1.1029 1.5205 1.099 1.1053 1.1055 -DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 15 8 12 12 16 16 16 18 5 5 5 9 9 10 8 8 8 11 11 12 8 8 8 13 13 21 9 9 9 14 14 23 2 2 6 10 10 14 11 11 13 1 1 3 5 5 6 1 1 1 29 29 30 4 4 7 18 18 18 32 32 33 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 17 16 16 27 27 18 28 28 9 10 15 10 15 15 11 12 20 12 20 20 13 21 22 21 22 22 14 23 24 23 24 24 6 9 9 14 25 25 13 26 26 3 8 8 6 7 7 29 30 31 30 31 31 7 19 19 32 33 34 33 34 34 115.5126 115.6359 121.432 120.7322 117.5154 128.2096 112.1821 119.5777 111.8844 109.0479 104.3813 110.8789 111.3527 109.0641 113.1429 110.5123 107.0823 111.8675 108.5893 105.1993 112.3438 108.8613 108.3022 110.124 110.339 106.6872 113.2645 109.5467 107.9369 109.7618 109.5856 106.5086 120.8711 124.785 114.1725 123.5045 116.6015 119.894 123.7975 116.5293 119.6729 122.8621 111.3409 125.7332 126.4318 117.0129 116.551 109.9389 104.8605 110.2019 111.2752 109.1807 111.3221 122.4848 122.8558 114.6588 108.7166 111.1821 111.1031 108.9608 108.8408 107.987 -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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 17 17 15 15 15 16 16 16 8 8 16 16 27 27 12 12 27 27 18 18 28 28 16 16 28 28 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 15 5 5 9 9 10 10 8 8 8 12 12 12 20 20 20 8 8 11 11 20 20 8 8 21 21 22 22 9 9 23 23 24 24 10 10 25 25 4 4 4 7 7 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 15 15 17 17 17 8 8 8 16 16 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 3 8 29 30 31 9 10 15 6 7 2 9 2 9 5 7 5 7 5 6 5 6 4 19 4 19 11 12 20 11 12 20 11 12 20 13 21 22 13 21 22 13 21 22 1 3 1 3 1 3 14 23 24 14 23 24 14 23 24 2 6 2 6 2 6 14 25 14 25 14 25 13 26 13 26 13 26 11 26 11 26 32 33 34 32 33 -1.8315 175.4131 -60.8008 179.4901 59.5899 36.0628 -86.9622 156.5984 -3.5285 175.6894 179.6879 -4.85 -6.9745 168.4876 -13.8325 166.9464 172.6238 -6.5972 -176.6809 2.6156 1.2696 -179.4339 0.5141 -179.7413 -177.3037 2.4409 -177.7169 -51.3902 62.6774 -55.7358 70.5909 -175.3415 65.8966 -167.7767 -53.7091 168.4637 46.2211 -69.4117 44.8399 -77.4026 166.9645 -78.1253 159.6321 43.9993 -85.3874 91.7613 35.5028 -147.3484 158.1844 -24.6669 37.1815 -85.7192 158.6946 -88.4211 148.6781 33.092 155.9185 33.0178 -82.5683 -149.0885 35.6544 -22.0524 162.6905 95.6568 -79.6003 -18.1911 161.837 103.3329 -76.639 -139.1523 40.8758 -9.2283 170.9659 113.5534 -66.2524 -129.8112 50.383 -0.4001 179.3999 179.571 -0.629 -1.0965 -121.0445 118.6549 179.1599 59.212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14609999999988 AuxInfo=1/0/N:19,17,14,13,11,10,18,9,12,15,16,8,7,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s9;s2s6s9;s10;s11s13;s1s3s8;s5s6s7;s1;s4s7;s18;s9;s10;s10;s11;s11;s13;s14;s6;s7;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.038898 0.000000 2.259845 6.028817 0.000000 6.714622 4.454404 7.332916 0.000000 3.058721 4.097633 3.153270 4.182287 0.000000 4.521970 2.264650 5.239825 2.685152 2.420067 0.000000 5.066124 4.716872 5.387174 2.295949 2.334468 2.455981 0.000000 2.394313 3.652673 2.482648 5.203544 1.477092 2.834026 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2.133075 5.148130 5.295061 5.257672 2.095251 7.021166 2.515644 4.022296 3.734749 3.641712 5.094368 5.526564 4.675258 5.984194 6.217401 0.000000 5.058732 5.577883 5.233708 3.245305 2.411599 3.284230 1.024079 3.901342 4.666200 4.599610 6.166435 4.477560 6.053324 6.645031 4.640352 2.041510 6.084331 2.100678 2.584471 4.671421 4.300697 4.692567 6.663508 6.739683 6.805394 7.739493 3.551784 0.000000 2.128839 7.269171 2.727017 8.241632 4.347076 6.356405 6.192574 4.128363 4.838081 5.212193 5.350216 6.188297 5.826928 5.877951 2.727080 5.483224 1.102812 7.518252 8.250090 4.410041 6.100780 5.038218 4.804219 6.307003 6.563525 6.639346 7.307781 5.809143 0.000000 2.060009 6.850173 3.791191 8.420807 4.936302 6.398847 6.698939 4.490142 4.593449 5.766905 4.883091 5.962549 6.113988 5.755209 3.313845 5.846415 1.098861 7.902779 8.783926 3.895939 6.643291 5.915811 4.105681 5.640978 6.979594 6.400412 7.318644 6.542289 1.817447 0.000000 2.132210 7.011800 2.691795 8.931429 4.960185 6.654744 7.092356 4.177490 4.594833 5.056590 4.563649 6.112174 5.186868 4.973637 2.722378 6.085677 1.102892 8.409150 9.364658 4.305772 6.089753 5.016264 3.786316 5.503406 5.858754 5.507613 7.666174 6.908678 1.797715 1.818022 0.000000 8.340055 6.964034 8.795120 2.562831 5.699182 4.995058 3.372009 7.019961 7.261145 7.535514 8.732834 6.367041 8.835026 9.314074 8.067955 4.660050 9.457400 2.142955 1.099007 7.238122 6.848186 7.838236 9.410232 8.930739 9.542351 10.336570 4.394950 3.649966 9.274628 9.711930 10.346083 0.000000 7.239246 7.011294 7.786920 3.185130 4.893905 4.857133 2.756525 6.330453 6.725317 7.093281 8.264698 6.178489 8.481479 8.941463 7.100965 4.125511 8.184709 2.179028 1.105283 6.527145 6.638522 7.286910 8.770406 8.617678 9.262118 10.015657 4.587541 2.637232 7.888018 8.401208 9.137768 1.794113 0.000000 7.679298 7.110070 7.733824 3.171877 4.886663 4.884111 2.768880 6.299369 6.914551 6.676429 8.394412 6.281279 8.099226 8.783595 7.212259 4.137836 8.708604 2.178205 1.105505 6.998941 6.047846 6.751667 9.041294 8.797631 8.713699 9.841004 4.584072 2.633864 8.383416 9.125632 9.539265 1.792951 1.788417 0.000000 0.5806551 0.2601954 0.2146158 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9374 LenP2D= 30649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.58D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.820145823670 -929.578741507152 0.241404316518 -930.140675893659 -0.561934386506 -930.226786824797 -0.086110931138 -930.268340724265 -0.041553899468 -930.274750023946 -0.006409299681 -930.275955516503 -0.001205492557 -930.276020562262 -0.000065045758 -930.276027037375 -0.000006475113 -930.276050099941 -0.000023062566 -930.276049213057 0.000000886885 -930.276050636718 -0.000001423661 -930.276050664214 -0.000000027496 -930.276050692841 -0.000000028628 -930.276050693698 -0.000000000856 -930.276050693874 -0.000000000176 -930.276050693908 -0.000000000034 -930.276050693946 -0.000000000039 -930.276050694 18 9.267101865951e+02 -5.179119549523e+03 1.819876373763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11597839e+00 1.22232271e+00 -5.01949188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 7 7 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 -0.004517366 -0.013174833 -0.008257382 0.034054753 -0.066707259 -0.008875200 0.010119000 0.053205324 0.041620474 0.015133155 -0.073797507 -0.005036302 -0.015350779 -0.000421527 -0.000180452 -0.001422175 0.012935758 0.003254940 0.000378667 -0.004771571 -0.000737031 -0.002921069 0.000523597 0.000560835 0.001213985 0.002701920 -0.010739188 -0.011418570 0.005022070 0.008203455 0.004694363 -0.003449556 -0.015498472 -0.043164171 0.052623344 0.011146585 -0.003846942 0.007025046 0.016816517 0.012683301 -0.008202823 -0.010816891 -0.005715146 -0.051634543 -0.028078018 0.004980789 0.001072278 -0.000866142 0.000688585 -0.000540282 -0.005879951 0.001558537 0.071346640 0.004641854 -0.021936708 -0.002876325 0.000306295 0.000160441 -0.003171558 0.013293314 -0.000831917 0.000660366 -0.002328671 0.000056297 -0.004595115 -0.004632372 -0.000832908 -0.002149083 0.000641351 -0.002405868 0.004556570 0.001439796 0.005075825 -0.001396549 0.003443983 0.004919652 -0.000150111 0.003949364 0.001759917 0.008925416 -0.001637634 0.004782831 -0.006062044 -0.000262907 -0.001784005 0.006610101 -0.001413468 0.001609415 0.005024021 -0.004873886 0.003852895 0.004536637 0.000399350 0.004020220 0.000412911 -0.000052290 0.002136765 0.003186864 -0.002368970 0.002268229 0.002731822 0.002817113 0.073797507 0.017898366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.293790556375 -930.293836351263 -0.000045794888 -930.293836099490 0.000000251773 -930.293836609071 -0.000000509581 -930.293836812785 -0.000000203714 -930.293836822799 -0.000000010014 -930.293836823813 -0.000000001014 -930.293836823902 -0.000000000089 -930.293836823907 -0.000000000005 -930.293836824 9 9.260294647592e+02 -5.162893038306e+03 1.812086626816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815600 -18.773447 -18.766962 -18.755023 -14.070680 -14.048263 -14.003455 -10.043264 -10.033821 -10.032581 -10.020270 -9.969894 -9.956731 -9.927473 -9.926790 -9.904314 -9.901976 -9.899267 -9.898745 -1.016678 -0.990956 -0.969941 -0.937953 -0.929113 -0.864702 -0.833078 -0.767029 -0.713927 -0.693482 -0.690528 -0.664130 -0.617427 -0.611151 -0.579998 -0.571528 -0.518866 -0.512547 -0.502756 -0.479641 -0.476290 -0.452347 -0.444257 -0.439633 -0.437535 -0.423587 -0.412238 -0.404358 -0.392645 -0.391292 -0.385685 -0.376529 -0.372286 -0.371038 -0.364697 -0.353979 -0.344004 -0.341749 -0.332269 -0.327761 -0.312977 -0.306874 -0.284015 -0.265319 -0.263549 -0.245819 -0.243369 -0.229486 -0.220820 -0.215890 -0.210682 -0.083653 -0.055608 -0.047656 -0.014447 0.009935 0.034388 0.039934 0.078541 0.083612 0.089413 0.099370 0.105128 0.111143 0.123344 0.125552 0.131088 0.133215 0.139536 0.146591 0.153662 0.157459 0.158223 0.161756 0.162862 0.170852 0.173172 0.180210 0.191337 0.197640 0.207475 0.209987 0.226027 0.229565 0.234764 0.240757 0.244076 0.248712 0.253397 0.260094 0.271968 0.275291 0.286504 0.290848 0.296312 0.300753 0.311795 0.320687 0.328881 0.339196 0.348030 0.349872 0.358394 0.362575 0.373692 0.376895 0.389912 0.400063 0.417461 0.423249 0.429727 0.439477 0.449351 0.455233 0.466475 0.476558 0.480918 0.491325 0.499388 0.505244 0.532579 0.536936 0.546097 0.562321 0.567545 0.590076 0.596410 0.610427 0.636496 0.651333 0.661264 0.675382 0.707252 0.712897 0.720045 0.752315 0.758683 0.770725 0.776578 0.781718 0.808781 0.814533 0.827314 0.832505 0.837781 0.866059 0.883117 0.886766 0.889280 0.904108 0.926684 0.937489 0.971455 0.979443 0.998742 1.018842 1.024529 1.031977 1.044223 1.058921 1.063827 1.089493 1.093853 1.122458 1.135693 1.155399 1.174876 1.178311 1.202145 1.222514 1.239570 1.291138 1.300743 1.350428 1.398984 1.441778 1.529428 1.568895 1.634347 1.691021 1.700180 1.758582 22.345778 22.381332 22.442411 22.455728 22.492097 22.502163 22.586162 22.608632 22.631776 22.666830 22.672458 22.729338 31.429378 31.498385 31.577585 41.504210 41.509007 41.547515 41.554466 29.115748 29.117432 29.116626 29.117005 22.044092 22.042948 22.045655 15.959016 15.957793 15.955486 15.956840 15.957971 15.958400 15.954750 15.955689 15.956035 15.956670 15.955580 15.957902 2.487196 2.338466 2.470403 2.825409 2.194496 2.096770 2.031143 1.587389 1.543491 1.548849 1.572896 1.644260 1.711960 1.629292 1.655153 1.516537 1.621718 1.742057 1.734379 1.441906 1.293473 1.581876 1.355817 1.578850 1.159704 1.342101 1.654379 1.371846 1.296478 1.696418 1.548290 1.703806 2.046610 1.409563 1.373868 1.334737 1.633195 1.456949 1.428571 1.608714 2.093013 1.462183 1.570833 2.278294 2.034506 2.172725 2.396555 2.095435 1.962655 2.319677 1.278203 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0.00403 -0.00552 -0.01954 -0.00481 0.00642 -0.00205 0.00152 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85928 0.95091 0.89500 1.24370 1.12459 1.04829 0.46061 0.33584 0.22397 1.13253 0.85915 0.97739 0.85276 1.26226 1.08613 1.02452 0.41111 0.23382 0.36629 1.13253 0.85913 0.97796 0.85246 1.02439 1.12509 1.22719 0.36383 0.26994 0.38217 1.13251 0.85922 0.97110 0.87211 1.30253 1.04997 1.02826 0.43686 0.22987 0.39329 1.15973 0.83031 0.87302 0.78665 0.92125 1.06861 0.93480 0.00524 0.21487 0.30756 1.15915 0.83104 0.82832 0.73328 1.00312 0.98595 1.13940 0.15848 0.12641 0.45153 1.15915 0.83112 0.82857 0.72538 0.96120 1.00132 1.16314 0.11510 0.15279 0.47134 1.17439 0.81380 0.72710 0.60942 0.78966 0.86216 0.90315 -0.03948 0.07369 -0.02652 1.17426 0.81401 0.71684 0.65367 0.88159 0.84764 0.91720 0.08648 0.02559 0.16521 1.17425 0.81414 0.72236 0.67998 0.88566 0.94386 0.85269 0.11407 0.20854 0.11175 1.17423 0.81419 0.72087 0.69112 0.84572 0.94710 0.89449 0.08952 0.19675 0.12144 1.17458 0.81396 0.79089 0.25243 0.83747 0.90534 0.72150 0.10512 0.09178 0.15672 1.17444 0.81419 0.75090 0.51142 0.87147 0.78672 0.92708 0.02975 0.21155 0.10159 1.17445 0.81419 0.75096 0.51370 0.91782 0.78277 0.88197 0.12418 0.22845 0.00899 1.17465 0.81374 0.80524 0.25793 0.73389 0.90206 0.78834 0.17136 0.08144 0.05784 1.17437 0.81439 0.78226 0.17933 0.84245 0.87911 0.82796 -0.05294 0.18983 0.16920 1.17437 0.81431 0.75199 0.67384 0.95918 0.75307 0.91640 0.19099 0.08789 0.17811 1.17460 0.81418 0.79683 0.24197 0.90482 0.83879 0.71761 0.05026 0.05171 0.16494 1.17417 0.81431 0.72522 0.72506 0.86425 0.94988 0.93150 0.14660 0.25039 0.20015 0.50493 0.19479 0.50948 0.25538 0.50700 0.23227 0.51010 0.26070 0.50432 0.23941 0.51481 0.27789 0.51516 0.27672 0.45977 0.14786 0.48542 0.16474 0.50953 0.24549 0.51307 0.25353 0.50948 0.24566 0.50378 0.22306 0.50364 0.25059 0.50345 0.25034 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 O O O O N N N 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 -0.274582 -0.205974 -0.214710 -0.275722 -0.102040 -0.416683 -0.409115 0.112619 -0.282492 -0.507295 -0.495431 0.150208 -0.179099 -0.197473 0.213507 0.194043 -0.500157 0.244286 -0.781527 0.300279 0.235144 0.260725 0.229206 0.256275 0.207299 0.208121 0.392368 0.349836 0.244979 0.233406 0.244856 0.273166 0.245764 0.246215 0.00000 -1.16779308e+00 1.44743145e+00 -5.92537958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9682 3.6790 -1.5061 4.9612 -87.4302 -132.0436 -103.7611 -3.9554 -5.1685 -9.1046 20.3148 -24.2986 3.9839 -3.9554 -5.1685 -9.1046 -74.5520 103.3050 -5.4176 17.3100 33.9598 -0.5328 17.1322 28.0829 -32.9919 -16.7012 -3348.9920 -2261.8635 -726.7092 -570.9050 22.6985 -535.1094 31.6392 55.5572 127.3101 -1117.0143 -765.5687 -423.2889 27.4500 -34.0659 -133.7790 0 -930.2938368 7.422E-9 7.121E-5 15.1035277,-18.0654262,2.9618986,-2.9407568,-3.8426402,-6.7690372 C01 [X(C12H15N3O4)] -1.1677931 1.4474314 -0.592538 @ 0.000065007 0.000131126 -0.000012903 0.000031644 -0.000173530 0.000047565 -0.000004201 0.000046870 -0.000018230 -0.000000775 0.000129630 0.000037669 0.000128264 0.000067909 0.000043772 0.000015228 -0.000035220 -0.000028162 0.000125999 0.000019524 -0.000033665 -0.000074452 0.000025669 -0.000105828 0.000113251 -0.000039941 0.000166488 0.000130240 -0.000068994 0.000084180 0.000012540 0.000012973 -0.000028313 -0.000086087 0.000259521 -0.000144650 -0.000071112 0.000025284 -0.000096809 -0.000017133 0.000007402 -0.000011850 -0.000029601 -0.000169151 0.000046051 -0.000194108 -0.000051273 0.000060493 -0.000024197 0.000034370 0.000012557 0.000070524 -0.000166103 -0.000135897 -0.000149702 0.000054623 0.000066192 -0.000031413 -0.000023978 -0.000083271 0.000009923 -0.000002753 0.000016671 -0.000006947 0.000046861 -0.000024851 -0.000057825 0.000024566 0.000016958 0.000016715 -0.000021247 0.000017358 -0.000011500 -0.000055508 -0.000013204 -0.000038360 -0.000008745 0.000026494 0.000035599 -0.000031757 0.000035647 -0.000054940 0.000036751 0.000017961 0.000032243 -0.000022898 0.000013589 -0.000009231 -0.000007541 0.000020314 -0.000028041 -0.000026372 -0.000010704 0.000031070 0.000016752 0.000002779 0.000048970 -0.000015609 0.000017258 0.000022406 -0.000019212 -0.000001657 250.14609999999988 AuxInfo=1/0/N:19,17,14,13,11,10,18,9,12,15,16,8,7,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s9;s2s6s9;s10;s11s13;s1s3s8;s5s6s7;s1;s4s7;s18;s9;s10;s10;s11;s11;s13;s14;s6;s7;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000288573 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:19,17,14,13,11,10,18,9,12,15,16,8,7,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s9;s2s6s9;s10;s11s13;s1s3s8;s5s6s7;s1;s4s7;s18;s9;s10;s10;s11;s11;s13;s14;s6;s7;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10994.inp" -scrdir="/scratch/" chk=000288573-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 000288573 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 (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| 0.000353 0.000090 0.063842 0.018069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.705412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.4830650118 220 516 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 250.14609999999988 AuxInfo=1/0/N:19,17,14,13,11,10,18,9,12,15,16,8,7,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s9;s2s6s9;s10;s11s13;s1s3s8;s5s6s7;s1;s4s7;s18;s9;s10;s10;s11;s11;s13;s14;s6;s7;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187704 0.000000 2.321291 6.070914 0.000000 6.826217 4.441639 7.428153 0.000000 3.063604 4.181662 3.199985 4.245189 0.000000 4.592933 2.319192 5.237467 2.702827 2.420382 0.000000 5.098609 4.713657 5.461414 2.339570 2.327547 2.402611 0.000000 2.432535 3.696776 2.492749 5.229011 1.497234 2.798420 3.687563 0.000000 2.760919 2.481534 3.705591 5.133313 2.535564 2.475107 4.172666 1.562970 0.000000 3.737892 4.052069 2.870886 5.707802 2.486192 3.392160 4.368341 1.555430 2.568091 0.000000 3.302755 2.897892 4.058292 6.489745 3.916176 3.803229 5.682254 2.593845 1.544996 3.037868 0.000000 4.176894 1.257173 4.997541 3.990724 2.930335 1.407804 3.704498 2.549208 1.539314 3.139450 2.555015 0.000000 4.235007 4.117787 3.454771 6.791288 3.837987 4.291910 5.729169 2.552253 2.902871 1.516830 2.535539 3.569466 0.000000 4.065707 3.657751 3.947014 7.098115 4.335921 4.442797 6.221563 2.902053 2.556222 2.533085 1.515708 3.354432 1.357429 0.000000 1.394455 5.006746 1.247442 6.529811 2.407134 4.229852 4.704879 1.549291 2.570321 2.528612 3.146818 3.916248 3.197915 3.430015 0.000000 4.050557 3.596806 4.474630 2.959010 1.307472 1.403369 1.421262 2.375942 2.779852 3.158348 4.270510 2.451923 4.419786 4.817943 3.588880 0.000000 1.483274 6.629878 2.726021 8.155371 4.324492 6.045487 6.292976 3.804017 4.216251 4.943684 4.524301 5.653393 5.338174 5.164619 2.434405 5.391715 0.000000 6.362843 5.054192 6.834081 1.270780 3.661265 2.917441 1.397042 4.906987 5.136290 5.476090 6.609658 4.309582 6.749327 7.187857 6.036441 2.535352 7.584991 0.000000 7.405646 6.569838 7.783362 2.454276 4.755948 4.420985 2.456877 6.143088 6.531567 6.704893 8.036449 5.809803 8.068804 8.594267 7.103698 3.835923 8.481236 1.520524 0.000000 2.353882 2.986654 3.962330 5.253315 2.773124 2.844624 4.237766 2.166329 1.109608 3.504179 2.170541 2.120455 3.918828 3.457756 2.722623 3.000099 3.746120 5.188492 6.503243 0.000000 4.584852 3.765343 3.875314 4.977997 2.611896 2.918361 3.930644 2.183008 2.944842 1.109305 3.597252 2.941922 2.165446 3.149700 3.461947 2.848758 5.877181 4.853392 6.102829 3.918877 0.000000 3.986390 5.137030 2.477251 6.293295 2.788310 4.223287 4.687247 2.171986 3.501817 1.104265 3.964095 4.167499 2.164378 3.338943 2.614252 3.681985 4.966614 5.877043 6.936512 4.303978 1.775795 0.000000 2.876883 3.832476 3.926410 7.274913 4.378505 4.622786 6.287596 3.055046 2.181931 3.716127 1.108203 3.446158 3.209209 2.159015 3.067567 4.911473 3.851797 7.297458 8.664377 2.346366 4.458911 4.469894 0.000000 4.220958 2.423576 5.159984 6.547125 4.665661 3.979570 6.122827 3.499443 2.160062 3.885157 1.106988 2.583969 3.293351 2.155850 4.205081 4.753240 5.432725 6.866260 8.345667 2.635289 4.223065 4.895502 1.775030 0.000000 5.164578 4.999384 4.011477 7.559559 4.708267 5.197324 6.526320 3.532023 3.997489 2.235419 3.526958 4.553636 1.097770 2.129103 4.038910 5.298223 6.137334 7.516492 8.786716 5.015687 2.699665 2.494242 4.132987 4.190256 0.000000 4.909081 4.313397 4.754964 8.058002 5.433092 5.426372 7.297653 3.989297 3.546822 3.524466 2.233837 4.253971 2.127032 1.098102 4.364994 5.894268 5.857472 8.221889 9.647931 4.362473 4.092343 4.226873 2.626077 2.529347 2.448190 0.000000 5.582418 2.592445 6.248163 1.900134 3.307909 1.037182 2.545292 3.825716 3.437451 4.288092 4.670955 2.133075 5.148131 5.295061 5.257673 2.095251 7.021167 2.515644 4.022296 3.734749 3.641712 5.094368 5.526564 4.675258 5.984195 6.217401 0.000000 5.058732 5.577883 5.233709 3.245305 2.411600 3.284231 1.024079 3.901342 4.666200 4.599610 6.166435 4.477560 6.053324 6.645031 4.640352 2.041510 6.084332 2.100677 2.584471 4.671420 4.300697 4.692567 6.663508 6.739683 6.805394 7.739493 3.551784 0.000000 2.128839 7.269170 2.727017 8.241631 4.347075 6.356404 6.192574 4.128363 4.838080 5.212193 5.350216 6.188297 5.826928 5.877951 2.727079 5.483224 1.102812 7.518251 8.250089 4.410040 6.100779 5.038217 4.804218 6.307003 6.563525 6.639346 7.307781 5.809143 0.000000 2.060008 6.850173 3.791192 8.420806 4.936302 6.398847 6.698939 4.490142 4.593448 5.766906 4.883091 5.962550 6.113989 5.755209 3.313845 5.846415 1.098862 7.902779 8.783925 3.895939 6.643292 5.915811 4.105681 5.640978 6.979594 6.400412 7.318644 6.542289 1.817448 0.000000 2.132210 7.011800 2.691795 8.931430 4.960185 6.654744 7.092357 4.177491 4.594833 5.056591 4.563649 6.112175 5.186869 4.973638 2.722378 6.085678 1.102891 8.409150 9.364658 4.305772 6.089753 5.016264 3.786316 5.503407 5.858755 5.507614 7.666174 6.908679 1.797715 1.818023 0.000000 8.340056 6.964035 8.795121 2.562832 5.699183 4.995059 3.372009 7.019961 7.261146 7.535514 8.732835 6.367041 8.835027 9.314074 8.067955 4.660050 9.457401 2.142956 1.099008 7.238122 6.848186 7.838237 9.410232 8.930739 9.542351 10.336571 4.394951 3.649966 9.274628 9.711930 10.346083 0.000000 7.239245 7.011294 7.786920 3.185130 4.893905 4.857134 2.756525 6.330452 6.725317 7.093281 8.264698 6.178488 8.481479 8.941462 7.100964 4.125510 8.184709 2.179028 1.105283 6.527145 6.638521 7.286910 8.770406 8.617677 9.262118 10.015657 4.587541 2.637231 7.888018 8.401207 9.137768 1.794113 0.000000 7.679298 7.110070 7.733825 3.171877 4.886663 4.884112 2.768879 6.299368 6.914550 6.676429 8.394412 6.281279 8.099226 8.783594 7.212259 4.137836 8.708604 2.178205 1.105505 6.998940 6.047845 6.751667 9.041294 8.797631 8.713699 9.841005 4.584072 2.633863 8.383416 9.125631 9.539265 1.792951 1.788417 0.000000 C12H15N3O4 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 0 250.14609999999988 AuxInfo=1/0/N:19,17,14,13,11,10,18,9,12,15,16,8,7,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s9;s2s6s9;s10;s11s13;s1s3s8;s5s6s7;s1;s4s7;s18;s9;s10;s10;s11;s11;s13;s14;s6;s7;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5806550 0.2601954 0.2146158 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= 10440 NPrTT= 53745 LenC2= 9374 LenP2D= 30649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.58D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.830690963505 -929.933765250868 -0.103074287363 -930.082079320621 -0.148314069753 -929.190566368447 0.891512952174 -930.226275281096 -1.035708912649 -930.271818050791 -0.045542769695 -930.292807722424 -0.020989671632 -930.293800478931 -0.000992756507 -930.293887653760 -0.000087174829 -930.293900215593 -0.000012561833 -930.293904105286 -0.000003889694 -930.293759002745 0.000145102542 -930.293759156327 -0.000000153583 -930.293759302351 -0.000000146023 -930.293759574357 -0.000000272006 -930.293759583511 -0.000000009154 -930.293759584934 -0.000000001423 -930.293759585113 -0.000000000179 -930.293759585135 -0.000000000022 -930.293759585192 -0.000000000057 -930.293759585 20 9.260298788826e+02 -5.162893176301e+03 1.812086472822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907158. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.62D+02 7.64D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.19D+02 2.91D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 2.29D-01 5.07D-02. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.87D-04 8.31D-04. 78 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.77D-08 1.88D-05. 11 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.91D-12 9.92D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.06D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.677 -4.315 154.219 1.124 -11.068 128.415 301.878 22.460 303.421 -7.483 -59.469 254.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2534.600S 2018-04-14T11:05:06.000+02:00 -18.81559 -18.77345 -18.76697 -18.75502 -14.07069 -14.04826 -14.00347 -10.04326 -10.03383 -10.03258 -10.02027 -9.96989 -9.95673 -9.92747 -9.92678 -9.90431 -9.90196 -9.89926 -9.89874 -1.01668 -0.99096 -0.96994 -0.93796 -0.92912 -0.86470 -0.83308 -0.76702 -0.71393 -0.69348 -0.69053 -0.66413 -0.61743 -0.61115 -0.58000 -0.57153 -0.51887 -0.51255 -0.50276 -0.47964 -0.47629 -0.45235 -0.44425 -0.43964 -0.43753 -0.42359 -0.41224 -0.40436 -0.39264 -0.39129 -0.38569 -0.37653 -0.37228 -0.37104 -0.36470 -0.35398 -0.34401 -0.34175 -0.33227 -0.32776 -0.31298 -0.30687 -0.28402 -0.26532 -0.26355 -0.24582 -0.24337 -0.22949 -0.22082 -0.21589 -0.21068 -0.08365 -0.05561 -0.04765 -0.01445 0.00994 0.03439 0.03993 0.07854 0.08361 0.08941 0.09937 0.10513 0.11114 0.12335 0.12555 0.13109 0.13322 0.13956 0.14659 0.15366 0.15747 0.15824 0.16177 0.16287 0.17084 0.17317 0.18025 0.19135 0.19764 0.20750 0.20999 0.22602 0.22958 0.23475 0.24075 0.24407 0.24871 0.25342 0.26015 0.27199 0.27526 0.28650 0.29084 0.29630 0.30080 0.31181 0.32069 0.32885 0.33920 0.34806 0.34985 0.35836 0.36254 0.37368 0.37694 0.38994 0.40008 0.41744 0.42332 0.42974 0.43945 0.44935 0.45522 0.46649 0.47656 0.48089 0.49135 0.49939 0.50523 0.53257 0.53699 0.54610 0.56232 0.56757 0.59010 0.59641 0.61043 0.63650 0.65134 0.66127 0.67539 0.70724 0.71287 0.72004 0.75231 0.75867 0.77070 0.77657 0.78172 0.80876 0.81449 0.82733 0.83250 0.83782 0.86607 0.88314 0.88677 0.88929 0.90411 0.92667 0.93748 0.97144 0.97944 0.99873 1.01884 1.02454 1.03198 1.04423 1.05892 1.06381 1.08950 1.09385 1.12245 1.13570 1.15543 1.17488 1.17835 1.20215 1.22254 1.23958 1.29113 1.30073 1.35045 1.39898 1.44174 1.52941 1.56889 1.63433 1.69101 1.70016 1.75858 22.34578 22.38134 22.44241 22.45573 22.49210 22.50216 22.58617 22.60864 22.63178 22.66683 22.67247 22.72935 31.42937 31.49838 31.57758 41.50421 41.50901 41.54752 41.55446 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 O O O O N N N 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 -0.274599 -0.205954 -0.214664 -0.275812 -0.101896 -0.416738 -0.409215 0.112588 -0.282175 -0.507092 -0.495465 0.150036 -0.179130 -0.197360 0.213357 0.193834 -0.500158 0.244609 -0.781558 0.300240 0.235096 0.260669 0.229152 0.256258 0.207280 0.208062 0.392375 0.349866 0.244995 0.233401 0.244865 0.273168 0.245757 0.246210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C C C C C C -0.274599 -0.205954 -0.214664 -0.275812 -0.101896 -0.024363 -0.059349 0.112588 0.018065 -0.011327 -0.010055 0.150036 0.028149 0.010702 0.213357 0.193834 0.223103 0.244609 -0.016423 0.00000 4.22167669e-01 -1.89933245e+00 -1.58219205e-01 1.96676910e+02 -4.31529631e+00 1.54219310e+02 1.12403768e+00 -1.10675408e+01 1.28414528e+02 -62.4309 -15.4141 -7.5270 -2.9545 -0.0005 0.0003 0.0005 31.5579 53.5131 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 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 -62.4282 31.5520 53.5001 66.0737 80.6968 87.1315 93.6964 102.1419 135.4120 147.1844 174.1397 193.3068 214.9307 257.1313 281.7667 304.2106 309.9747 335.6109 362.6842 383.5408 428.0163 461.8536 490.0297 534.4480 540.5712 562.4842 569.6010 615.2747 655.2596 663.1527 692.6519 704.6018 732.9269 738.6572 754.8515 793.4910 829.5707 879.8680 895.1994 907.0923 935.6573 947.5590 955.7010 967.3160 973.8524 987.4189 1017.3433 1038.9324 1042.0766 1086.7510 1091.5719 1114.4769 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