Gaussian 09 GINC-KIMIK2066 CBGUSER 000066889 EM64L-G09RevD.01 30-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 222.1805999999999 0 1 AuxInfo=1/0/N:17,18,14,11,16,15,10,7,13,6,8,4,12,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1s4;;s4s6;;s3s8;s5;s6s10;s2;s8s12;s4;s9;s12s15;s6;s8;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15277.inp" -scrdir="/scratch/" chk=000066889.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 000066889 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 16 17 17 17 18 18 18 2 5 12 9 34 35 5 7 14 10 7 11 17 19 9 13 18 15 11 20 21 13 16 22 23 24 25 16 26 27 28 29 30 31 32 33 1.2527 1.4004 1.4053 1.4119 1.0104 1.0116 1.3948 1.3949 1.4939 1.3949 1.3949 1.3947 1.4914 1.0875 1.3948 1.3949 1.4943 1.3949 1.3949 1.087 1.0867 1.3915 1.3912 1.0875 1.0948 1.0952 1.0954 1.3949 1.0871 1.0867 1.0954 1.0953 1.0945 1.095 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 9 9 34 5 5 7 1 1 4 7 7 11 4 4 6 9 9 13 3 3 8 5 5 11 6 6 10 2 2 13 8 8 12 4 4 4 23 23 24 9 9 16 12 12 15 6 6 6 28 28 29 8 8 8 31 31 32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 12 34 35 35 7 14 14 4 10 10 11 17 17 6 19 19 13 18 18 8 15 15 11 20 20 10 21 21 13 16 16 12 22 22 23 24 25 24 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.9115 109.9263 121.0408 119.6251 119.334 119.9984 120.9667 119.0349 120.7909 119.2097 119.9994 120.0078 120.0375 119.9547 119.9953 120.2645 119.7399 120.0012 121.1285 118.8702 120.7914 119.2116 119.9971 120.0025 120.5888 119.4087 119.9965 120.7118 119.2916 119.7596 119.7441 120.4962 119.7475 120.508 119.7445 110.3337 110.7389 111.7848 109.2378 107.6771 106.9456 120.0021 120.7662 119.2317 119.7559 120.7142 119.5298 111.0668 111.236 110.0724 106.9799 108.7425 108.6414 110.541 110.5447 111.8017 109.4813 107.1776 107.17 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 1 1 34 34 35 35 7 7 14 14 5 5 14 14 5 5 5 7 7 7 1 1 4 4 11 11 17 17 7 7 17 17 7 7 7 11 11 11 13 13 18 18 9 9 18 18 9 9 9 13 13 13 3 3 8 8 5 5 20 20 2 2 16 16 2 2 13 13 9 9 26 26 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 2 5 5 12 12 9 9 9 9 5 5 5 5 7 7 7 7 14 14 14 14 14 14 10 10 10 10 7 7 7 7 11 11 11 11 17 17 17 17 17 17 9 9 9 9 13 13 13 13 18 18 18 18 18 18 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 12 4 10 13 16 8 15 8 15 1 10 1 10 6 19 6 19 23 24 25 23 24 25 11 20 11 20 4 19 4 19 10 21 10 21 28 29 30 28 29 30 3 15 3 15 12 22 12 22 31 32 33 31 32 33 16 26 16 26 6 21 6 21 8 22 8 22 15 27 15 27 12 27 12 27 179.9894 90.0155 -89.9932 90.0066 -89.9973 0.0731 -179.9493 179.9561 -0.0662 179.9811 -0.0101 -0.0465 179.9623 0.0017 179.8092 -179.9713 -0.1638 -69.3772 51.6905 170.8313 110.5955 -128.3369 -9.196 -179.9719 -0.0163 0.0194 179.9751 -0.0026 -179.8111 179.9985 0.19 0.012 179.8867 -179.9892 -0.1144 32.7049 151.7464 -87.7826 -147.2939 -28.2525 92.2185 179.9775 0.0 0.0411 -179.9363 -0.006 179.9738 179.9318 -0.0884 -60.6856 60.6976 -179.9975 119.3774 -119.2394 0.0655 -179.9685 0.0204 0.0094 179.9982 -0.0204 -179.8969 -179.9765 0.147 179.9987 0.0187 0.0026 -179.9774 -179.9893 -0.0455 0.0067 179.9505 -0.0127 -179.9572 179.9982 0.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8722 LenP2D= 28118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.09D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00484 0.00841 0.00886 0.01167 0.01505 0.01537 0.01620 0.01649 0.01662 0.01964 0.02028 0.02124 0.02148 0.02154 0.02157 0.02159 0.02162 0.02165 0.02171 0.02183 0.02195 0.02272 0.02374 0.02799 0.05798 0.07102 0.07123 0.07178 0.07251 0.07271 0.07299 0.15344 0.15621 0.15783 0.15935 0.15982 0.15995 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16008 0.16023 0.16047 0.16275 0.16513 0.21295 0.22087 0.22635 0.23082 0.23645 0.23798 0.24531 0.24960 0.24970 0.25020 0.26159 0.27674 0.29669 0.32620 0.33069 0.33285 0.33739 0.34126 0.34188 0.34200 0.34204 0.34233 0.34254 0.34265 0.34301 0.34787 0.35076 0.35166 0.35185 0.35206 0.35258 0.35979 0.40099 0.41321 0.42540 0.42583 0.42945 0.44444 0.44676 0.45705 0.45910 0.45962 0.46292 0.46486 0.46832 0.46870 0.48449 0.52510 0.53228 0.81964 RFO step: Lambda=-1.19603038D-07. 1 2 3 0.00126589 0.00000212 0.00000000 0.00000201 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.48587 2.70316 2.68265 2.63135 1.91872 1.92038 2.70547 2.67343 2.86716 2.69136 2.67961 2.68689 2.86863 2.07427 2.72332 2.64886 2.86885 2.69418 2.65284 2.06824 2.07332 2.69770 2.68651 2.06980 2.08711 2.08747 2.08642 2.64895 2.07270 2.06923 2.08695 2.08720 2.09400 2.09613 2.09620 2.08264 1.99946 2.00827 2.11610 2.10350 2.06357 2.06423 2.11342 2.10553 2.02540 2.16626 2.09152 2.06274 2.11039 2.10989 2.13690 2.06968 2.07661 2.07349 2.09085 2.11884 2.09588 2.09805 2.08926 2.10298 2.05970 2.12050 2.10799 2.08253 2.09267 2.18845 2.02078 2.07395 2.12387 2.10299 2.05632 1.93976 1.94009 1.93427 1.85474 1.89680 1.89569 2.10170 2.08468 2.09681 2.10410 2.06256 2.11652 1.94813 1.94591 1.93759 1.88728 1.87112 1.87022 1.95281 1.95314 1.93413 1.87675 1.87169 1.87115 -3.13753 -3.12870 0.01203 0.00717 -3.13504 -0.00521 3.13687 -3.14112 0.00097 -3.14146 0.00096 0.00451 -3.13626 0.00294 -3.13832 3.14018 -0.00108 -1.02030 1.04174 -3.13146 2.12577 -2.09537 0.01461 -3.14158 -0.00361 -0.00089 3.13708 -0.00675 3.13452 3.11530 -0.02662 0.00673 -3.13481 -3.11532 0.02632 0.51169 2.62448 -1.57482 -2.64998 -0.53719 1.54670 3.14133 -0.00074 -0.00081 3.14029 0.00024 -3.14139 -3.14079 0.00077 -1.05428 1.05336 3.14090 2.08674 -2.08881 -0.00127 3.14140 -0.00024 0.00030 -3.14134 -0.00305 3.13848 -3.14089 0.00065 -3.14153 0.00010 0.00070 -3.14086 3.14101 0.00004 -0.00116 3.14106 0.00067 -3.14157 -3.14088 0.00007 -0.00017 0.00005 0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00038 0.00024 0.00010 -0.00002 -0.00001 -0.00007 -0.00002 0.00005 -0.00014 0.00005 -0.00013 0.00008 -0.00001 -0.00001 0.00005 0.00005 -0.00001 0.00009 0.00000 -0.00001 -0.00009 -0.00013 0.00000 -0.00005 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00012 -0.00003 0.00001 -0.00002 0.00002 -0.00008 0.00005 0.00002 -0.00019 0.00008 0.00011 0.00004 -0.00013 0.00008 0.00000 0.00010 -0.00009 -0.00003 -0.00005 0.00008 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00007 -0.00003 -0.00031 0.00018 0.00012 -0.00004 0.00004 0.00000 0.00000 -0.00009 -0.00008 0.00004 0.00013 0.00002 0.00001 0.00003 -0.00004 -0.00007 -0.00003 0.00011 -0.00006 0.00001 -0.00004 0.00001 0.00009 0.00000 0.00007 -0.00011 -0.00003 0.00004 -0.00003 0.00005 -0.00004 0.00171 0.00200 -0.00136 -0.00117 0.00123 0.00095 0.00037 0.00009 0.00017 -0.00011 0.00024 -0.00004 -0.00006 -0.00005 -0.00012 -0.00012 0.00143 0.00142 0.00133 0.00149 0.00149 0.00139 -0.00015 -0.00014 0.00015 0.00016 0.00017 0.00017 0.00006 0.00006 -0.00013 -0.00013 -0.00002 -0.00002 -0.00183 -0.00186 -0.00187 -0.00194 -0.00197 -0.00199 -0.00021 0.00007 0.00003 0.00031 -0.00010 -0.00002 -0.00034 -0.00027 0.00046 0.00048 0.00046 0.00070 0.00073 0.00071 0.00034 0.00036 0.00006 0.00009 -0.00003 -0.00003 -0.00004 -0.00004 0.00021 0.00013 0.00001 -0.00007 -0.00006 -0.00007 0.00012 0.00011 -0.00015 -0.00014 -0.00018 -0.00017 -0.00008 -0.00001 0.00004 0.00005 0.00001 -0.00001 -0.00001 0.00007 0.00000 0.00000 -0.00002 0.00005 0.00002 0.00000 -0.00006 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00018 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00003 0.00009 -0.00008 -0.00001 -0.00002 0.00007 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00003 -0.00003 0.00011 -0.00009 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00007 0.00014 -0.00011 -0.00019 -0.00021 -0.00018 0.00057 0.00074 -0.00037 -0.00021 -0.00010 -0.00003 0.00009 0.00016 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-0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00005 -0.00002 -0.00028 0.00015 0.00013 -0.00004 0.00001 0.00004 -0.00001 -0.00003 -0.00010 0.00004 0.00015 -0.00003 0.00005 0.00003 -0.00007 -0.00010 0.00008 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00012 -0.00005 0.00008 -0.00012 -0.00004 0.00002 -0.00006 0.00012 0.00010 0.00160 0.00181 -0.00157 -0.00135 0.00181 0.00169 0.00000 -0.00012 0.00007 -0.00013 0.00033 0.00012 0.00015 0.00004 -0.00010 -0.00021 0.00164 0.00167 0.00154 0.00191 0.00193 0.00180 -0.00016 -0.00019 0.00006 0.00003 -0.00009 0.00002 0.00000 0.00011 0.00001 0.00000 -0.00008 -0.00008 -0.00428 -0.00432 -0.00440 -0.00420 -0.00423 -0.00431 -0.00016 -0.00005 0.00013 0.00025 0.00004 0.00003 -0.00027 -0.00027 0.00085 0.00086 0.00091 0.00116 0.00116 0.00122 0.00018 0.00028 0.00007 0.00017 0.00001 0.00001 0.00004 0.00004 0.00019 0.00020 -0.00004 -0.00003 -0.00016 -0.00013 0.00005 0.00008 -0.00007 -0.00009 -0.00017 -0.00019 2.48542 2.70354 2.68293 2.63150 1.91871 1.92036 2.70539 2.67348 2.86721 2.69122 2.67964 2.68681 2.86873 2.07426 2.72325 2.64896 2.86887 2.69418 2.65293 2.06824 2.07332 2.69763 2.68634 2.06980 2.08706 2.08749 2.08641 2.64902 2.07268 2.06923 2.08692 2.08724 2.09398 2.09615 2.09619 2.08264 1.99952 2.00824 2.11609 2.10346 2.06363 2.06415 2.11350 2.10553 2.02529 2.16626 2.09163 2.06276 2.11033 2.10993 2.13690 2.06977 2.07651 2.07347 2.09084 2.11888 2.09587 2.09806 2.08925 2.10296 2.05969 2.12053 2.10795 2.08258 2.09265 2.18817 2.02094 2.07408 2.12383 2.10300 2.05636 1.93975 1.94006 1.93417 1.85478 1.89694 1.89566 2.10174 2.08471 2.09673 2.10400 2.06265 2.11654 1.94809 1.94591 1.93756 1.88728 1.87124 1.87017 1.95289 1.95302 1.93409 1.87678 1.87163 1.87127 -3.13744 -3.12710 0.01384 0.00560 -3.13639 -0.00341 3.13856 -3.14112 0.00085 -3.14139 0.00083 0.00483 -3.13613 0.00309 -3.13828 3.14008 -0.00130 -1.01866 1.04341 -3.12992 2.12767 -2.09344 0.01641 3.14144 -0.00380 -0.00083 3.13711 -0.00683 3.13454 3.11530 -0.02652 0.00673 -3.13481 -3.11540 0.02625 0.50740 2.62017 -1.57921 -2.65418 -0.54142 1.54239 3.14117 -0.00080 -0.00068 3.14054 0.00028 -3.14136 -3.14105 0.00050 -1.05343 1.05421 -3.14138 2.08790 -2.08764 -0.00005 3.14158 0.00004 0.00037 -3.14118 -0.00305 3.13849 -3.14085 0.00068 -3.14133 0.00030 0.00066 -3.14089 3.14085 -0.00009 -0.00111 3.14113 0.00060 3.14152 -3.14105 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000018 0.007152 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.860393e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 16 17 17 17 18 18 18 2 5 12 9 34 35 5 7 14 10 7 11 17 19 9 13 18 15 11 20 21 13 16 22 23 24 25 16 26 27 28 29 30 31 32 33 1.3155 1.4305 1.4196 1.3924 1.0153 1.0162 1.4317 1.4147 1.5172 1.4242 1.418 1.4218 1.518 1.0977 1.4411 1.4017 1.5181 1.4257 1.4038 1.0945 1.0972 1.4276 1.4216 1.0953 1.1044 1.1046 1.1041 1.4018 1.0968 1.095 1.1044 1.1045 1.1081 1.1092 1.1093 1.1021 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 1 9 9 34 5 5 7 1 1 4 7 7 11 4 4 6 9 9 13 3 3 8 5 5 11 6 6 10 2 2 13 8 8 12 4 4 4 23 23 24 9 9 16 12 12 15 6 6 6 28 28 29 8 8 8 31 31 32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 12 34 35 35 7 14 14 4 10 10 11 17 17 6 19 19 13 18 18 8 15 15 11 20 20 10 21 21 13 16 16 12 22 22 23 24 25 24 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 114.5605 115.0651 121.2439 120.5217 118.2337 118.2714 121.0899 120.6382 116.0467 124.1177 119.8356 118.1861 120.9166 120.8877 122.4353 118.5838 118.9809 118.8025 119.7969 121.4006 120.0851 120.2093 119.7055 120.4918 118.0123 121.4955 120.7787 119.3201 119.9011 125.3891 115.7824 118.8284 121.689 120.4925 117.8185 111.1399 111.159 110.8254 106.2686 108.6786 108.6153 120.4183 119.4436 120.1381 120.5563 118.1762 121.2675 111.6198 111.4924 111.0155 108.133 107.2072 107.1557 111.888 111.9064 110.8176 107.5301 107.2399 107.209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 2 2 1 1 34 34 35 35 7 7 14 14 5 5 14 14 5 5 5 7 7 7 1 1 4 4 11 11 17 17 7 7 17 17 7 7 7 11 11 11 13 13 18 18 9 9 18 18 9 9 9 13 13 13 3 3 8 8 5 5 20 20 2 2 16 16 2 2 13 13 9 9 26 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 2 5 5 12 12 9 9 9 9 5 5 5 5 7 7 7 7 14 14 14 14 14 14 10 10 10 10 7 7 7 7 11 11 11 11 17 17 17 17 17 17 9 9 9 9 13 13 13 13 18 18 18 18 18 18 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 12 4 10 13 16 8 15 8 15 1 10 1 10 6 19 6 19 23 24 25 23 24 25 11 20 11 20 4 19 4 19 10 21 10 21 28 29 30 28 29 30 3 15 3 15 12 22 12 22 31 32 33 31 32 33 16 26 16 26 6 21 6 21 8 22 8 22 15 27 15 27 12 27 12 -179.7675 -179.2611 0.6891 0.4109 -179.6246 -0.2986 179.7294 -179.9727 0.0554 -179.9924 0.0551 0.2582 -179.6944 0.1686 -179.8125 179.9192 -0.0619 -58.459 59.6875 -179.4194 121.7975 -120.056 0.8371 180.0007 -0.207 -0.0508 179.7414 -0.3865 179.5946 178.4935 -1.5255 0.3854 -179.6115 -178.4949 1.5082 29.3175 150.3718 -90.2303 -151.8329 -30.7786 88.6193 179.9852 -0.0427 -0.0466 179.9255 0.0139 -179.9882 -179.9537 0.0442 -60.4058 60.3529 -180.0399 119.5615 -119.6798 -0.0726 179.9891 -0.0135 0.0171 -179.9856 -0.1749 179.8219 -179.9598 0.037 -179.9962 0.0057 0.0402 -179.9578 179.9666 0.0023 -0.0664 179.9693 0.0382 180.0014 -179.9591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:17,18,14,11,16,15,10,7,13,6,8,4,12,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1s4;;s4s6;;s3s8;s5;s6s10;s2;s8s12;s4;s9;s12s15;s6;s8;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.252733 0.000000 6.140860 5.599974 0.000000 2.430360 3.046469 8.315887 0.000000 1.400421 2.173815 7.520029 1.394843 0.000000 4.190021 4.764714 10.284327 2.416028 2.789689 0.000000 3.702000 4.274368 9.683187 1.394944 2.416008 1.394910 0.000000 4.265681 3.693968 2.440384 6.146435 5.579461 8.287187 7.520208 0.000000 4.763049 4.188154 1.411922 6.936297 6.129693 8.883419 8.293659 1.394850 0.000000 2.411110 3.026259 8.279859 2.415966 1.394882 2.415841 2.789711 6.576890 6.906886 0.000000 3.689402 4.260049 9.652273 2.789802 2.416066 1.394709 2.415975 7.875956 8.269093 1.394914 0.000000 2.178143 1.405334 4.194651 4.289469 3.440431 6.136262 5.595457 2.410068 2.782820 4.264036 5.576023 0.000000 3.035157 2.419238 3.712907 4.784827 4.270783 6.928543 6.146394 1.394915 2.416022 5.335441 6.584143 1.391543 0.000000 2.881448 3.327501 7.942513 1.493892 2.514287 3.776084 2.490057 5.608634 6.632125 3.792091 4.283555 4.266681 4.306209 0.000000 4.265332 3.693625 2.421044 6.600101 5.578957 8.275246 7.889255 2.415921 1.394857 6.112754 7.486325 2.409850 2.789699 6.603009 0.000000 3.034625 2.418754 3.700203 5.355104 4.270105 6.914256 6.592797 2.789706 2.416013 4.751532 6.112713 1.391202 2.415930 5.539518 1.394885 0.000000 5.681455 6.220817 11.767106 3.782246 4.281139 1.491450 2.500598 9.753906 10.363525 3.781387 2.499385 7.605346 8.384837 4.989250 9.738229 8.366601 0.000000 5.407525 4.906904 2.890860 6.981540 6.648143 9.266815 8.341539 1.494256 2.516618 7.777626 9.018378 3.769901 2.488245 6.160828 3.793701 4.283772 10.702581 0.000000 4.584915 5.104782 10.386305 2.158133 3.403295 2.152521 1.087471 8.124668 9.015246 3.877170 3.399687 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4.371866 1.518014 2.554789 10.003970 10.736559 3.849223 2.557739 7.900414 8.603022 5.099514 10.183778 8.813236 0.000000 5.198323 5.076821 2.895722 7.147292 6.604269 9.407760 8.561922 1.518132 2.560450 7.654883 8.981194 3.868029 2.546956 6.492526 3.866989 4.367925 10.908266 0.000000 4.592030 5.719268 10.879357 2.166148 3.435614 2.173431 1.097655 8.529879 9.545931 3.907979 3.430897 6.899932 7.169068 2.734506 9.346469 8.118460 2.751278 9.130714 0.000000 2.749226 2.455760 7.923741 3.449799 2.165727 3.456940 3.904478 6.244785 6.554193 1.094463 2.184933 3.801436 4.982281 4.731876 5.706875 4.305215 4.740586 7.528581 5.002108 0.000000 4.686768 4.850938 10.431316 3.946134 3.448534 2.180181 3.432103 8.637782 9.053422 2.170271 1.097156 6.253467 7.305215 5.463291 8.228805 6.827304 2.760332 9.818133 4.338416 2.522606 0.000000 2.497643 2.767266 4.621799 4.391935 3.862166 6.640349 5.805642 2.173147 3.449838 5.012439 6.281948 2.167251 1.095292 3.910821 3.917827 3.433505 8.138112 2.770920 6.431615 5.074340 7.181234 0.000000 2.803040 4.057399 8.000110 2.174968 2.879434 4.523160 3.288676 5.571380 6.790493 4.224739 4.880040 4.660097 4.372765 1.104449 6.977798 6.054390 5.785944 5.907817 3.517987 4.966969 5.958250 3.435526 0.000000 2.823300 4.069882 8.025414 2.175354 2.887877 4.515389 3.279076 5.605532 6.815012 4.227744 4.875981 4.679830 4.407622 1.104640 6.993134 6.066133 5.784254 5.951227 3.502254 4.971720 5.952583 3.484564 1.767369 0.000000 3.933872 5.246708 9.525051 2.170741 3.480775 4.054568 2.637290 7.078108 8.302476 4.641901 4.862916 6.047865 5.856106 1.104085 8.438842 7.433500 5.033216 7.366965 2.356799 5.599605 5.938637 4.905337 1.794397 1.793841 0.000000 5.720291 4.576962 2.677017 8.134430 6.887865 9.499765 9.330417 3.470935 2.184723 7.092412 8.447872 3.446396 3.919764 8.383640 1.096824 2.170684 10.940010 4.743093 10.282006 6.321842 8.815627 5.014651 8.031941 8.043069 9.481982 0.000000 3.882831 2.575237 4.620517 6.128805 4.755995 7.144390 7.164467 3.944518 3.454782 4.695451 6.003161 2.165673 3.436770 6.722105 2.181120 1.094988 8.534245 5.462635 8.189389 3.840700 6.308179 4.321959 6.539922 6.543790 7.816263 2.520831 0.000000 6.283600 7.127266 12.660089 4.117930 4.891811 2.181596 2.719712 10.451810 11.281149 4.608977 3.435082 8.479139 9.054161 5.119999 10.826825 9.483830 1.104368 11.248563 2.503218 5.572533 3.759341 8.488123 5.910509 5.759732 4.841265 11.633915 9.286758 0.000000 6.311612 6.856057 12.503833 4.629035 4.894266 2.180105 3.426159 10.488300 11.112562 4.107863 2.725167 8.269525 9.098762 5.951702 10.446087 9.054452 1.104498 11.484915 3.742482 4.832083 2.520992 8.732223 6.670535 6.532313 5.972609 11.126643 8.659907 1.788516 0.000000 6.268112 6.962422 12.544327 4.365247 4.867270 2.176863 3.090381 10.432139 11.160325 4.338227 3.081507 8.341431 9.039931 5.540027 10.604035 9.239391 1.108099 11.327549 3.196326 5.185254 3.185072 8.574080 6.069652 6.363198 5.430528 11.350129 8.949815 1.780885 1.780399 0.000000 5.916344 5.754988 2.896800 7.854295 7.311442 10.101358 9.260052 2.188751 2.891834 8.338261 9.664857 4.522475 3.285113 7.186598 4.235436 4.886440 11.594203 1.109224 9.818938 8.184779 10.486910 3.541005 6.476726 6.757779 8.034931 4.995882 5.963252 11.969272 12.202537 11.931499 0.000000 5.915048 5.756308 2.895732 7.849021 7.312036 10.104149 9.256657 2.189010 2.891779 8.344973 9.671511 4.523632 3.286017 7.171367 4.236195 4.887788 11.602681 1.109262 9.811603 8.194830 10.496345 3.541917 6.696696 6.499399 8.020125 4.996498 5.964802 11.902149 12.139051 12.095233 1.789431 0.000000 4.901012 5.063112 3.982557 6.573378 6.234573 8.942345 7.975452 2.169919 3.478113 7.419017 8.673838 4.071372 2.645361 5.739545 4.648345 4.877900 10.412532 1.102086 8.442243 7.451466 9.586970 2.407124 5.138168 5.189923 6.529230 5.616057 5.947784 10.669620 11.061253 10.827505 1.780332 1.780009 0.000000 6.839580 6.261140 1.015342 9.092565 8.262203 11.115061 10.484993 2.668540 2.106292 9.032229 10.429112 4.846641 4.057777 8.699351 3.370683 4.554032 12.632412 2.529136 11.195095 8.620205 11.097874 4.793326 8.146419 8.175594 9.661769 3.690295 5.518174 13.105495 13.071585 13.049881 2.356341 2.350880 3.621875 0.000000 7.080587 6.212900 1.016221 9.474234 8.432792 11.224516 10.803287 3.380306 2.099739 8.947435 10.346656 4.831970 4.542243 9.352887 2.650019 4.043876 12.721320 3.911130 11.633758 8.343186 10.865661 5.511540 8.866389 8.887271 10.392419 2.447551 4.772970 13.306333 13.036054 13.134900 3.849104 3.847969 4.998756 1.743520 0.000000 1.2635886 0.1568850 0.1399335 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8595 LenP2D= 27587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.53D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.629539697346 -744.675900968489 -0.046361271143 -743.904896384875 0.771004583614 -744.908961662708 -1.004065277833 -744.962187250026 -0.053225587318 -744.974846385527 -0.012659135501 -744.976770959274 -0.001924573748 -744.977487394067 -0.000716434793 -744.977559838440 -0.000072444373 -744.977561839940 -0.000002001500 -744.977345214245 0.000216625695 -744.977343682979 0.000001531267 -744.977346331884 -0.000002648905 -744.977346370253 -0.000000038370 -744.977346432391 -0.000000062138 -744.977346435102 -0.000000002711 -744.977346435458 -0.000000000355 -744.977346435548 -0.000000000090 -744.977346435567 -0.000000000019 -744.977346436 19 7.424913116524e+02 -4.118171407498e+03 1.437870107126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.86316645e-01 2.15630275e-01 -7.70079645e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013222987 0.004486597 -0.038683548 0.014639827 -0.002239758 0.037862127 -0.009325604 0.002141364 0.001786089 -0.000811400 0.020141412 -0.001496265 -0.031194154 -0.007498728 -0.005032155 -0.014817448 -0.000594440 0.000188326 0.000332083 -0.003765341 -0.000686080 -0.007597045 0.022784191 0.002692693 0.034493907 -0.009297061 -0.005863027 0.000937453 -0.011699634 -0.000870902 0.003655953 -0.007336930 -0.001164079 0.019512096 -0.002353576 0.006790795 -0.000693276 0.001606726 0.001997677 0.003439051 0.006936116 -0.001722326 -0.006855294 -0.012563037 0.000868017 0.002339245 -0.013190176 0.000609549 -0.008548266 0.000007256 -0.002200871 0.001412310 0.003802824 -0.000403186 -0.001677705 0.005500963 0.000196875 0.005077422 -0.003976890 -0.001193584 -0.004467076 -0.004625724 0.000164997 -0.001936414 0.004899917 0.000509834 0.007190029 0.002811589 0.003773748 0.007678090 0.000952720 -0.003492932 -0.004064062 0.003102377 0.001149369 0.003862143 -0.005021780 -0.001128296 -0.004571432 -0.003972039 0.000523617 -0.003805590 0.005430133 0.000189281 -0.003641095 -0.005245005 -0.000047322 -0.005490208 0.000158240 0.007075266 0.008550985 0.002395611 0.004071307 0.007048334 0.003007617 -0.006154662 -0.002825672 0.002924331 0.000602819 0.002861218 0.002006586 -0.000376852 0.002514582 -0.001716452 -0.000536296 0.038683548 0.009265449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.027671862071 -745.027869904387 -0.000198042316 -745.027871045438 -0.000001141051 -745.027872134131 -0.000001088693 -745.028033155397 -0.000161021266 -745.028033134872 0.000000020525 -745.028033281965 -0.000000147093 -745.028033428080 -0.000000146115 -745.028033457806 -0.000000029726 -745.028033458317 -0.000000000512 -745.028033458474 -0.000000000156 -745.028033458468 0.000000000006 -745.028033458481 -0.000000000014 -745.028033458 13 7.412053104265e+02 -4.058394766494e+03 1.409079613785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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0.11343 -0.29598 -0.00631 -0.33559 -0.07092 0.24237 -0.03128 -0.05585 -0.04621 0.16446 0.41645 -1.34052 1.87044 -0.69726 0.48238 -1.20350 0.51200 -0.01742 -0.47107 -0.12228 0.17116 0.43429 0.90289 0.21993 -0.24439 0.01100 0.14955 0.20540 0.01389 0.10145 0.04981 -0.12141 -0.10934 0.13681 -0.08373 -0.25212 0.30342 0.02949 -0.17958 -0.01135 0.01930 0.63749 0.07959 -0.25680 -0.00932 0.75197 0.00242 0.01551 0.25306 -0.11849 -0.02972 0.00166 -0.01551 -0.01125 0.00274 0.01026 -0.04885 -0.00048 0.01018 0.00095 -0.00173 0.01989 0.00242 0.02275 0.00055 -0.02837 -0.00258 -0.00109 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15990 0.83002 0.89553 0.85199 0.94870 1.08403 0.81975 0.09329 0.13200 0.29034 1.15993 0.83000 0.89855 0.85166 0.95296 1.09049 0.80419 0.09360 0.15226 0.28306 1.15904 0.83139 0.81199 0.76266 0.95588 0.98753 1.20930 0.18946 0.21484 0.56261 1.17444 0.81390 0.76079 0.38664 0.92185 0.90319 0.73931 -0.14467 -0.14474 0.20219 1.17438 0.81390 0.76315 0.40902 0.84248 0.93173 0.80878 0.03817 0.01389 0.22734 1.17444 0.81403 0.76060 0.38347 0.89993 0.91986 0.74445 -0.12512 -0.24299 0.20588 1.17438 0.81398 0.74872 0.56643 0.91734 0.92224 0.77997 0.17467 0.21490 0.26424 1.17434 0.81400 0.75001 0.37700 0.91644 0.87685 0.80296 -0.12447 -0.19468 0.23226 1.17444 0.81397 0.76708 0.37203 0.82377 0.95381 0.77500 -0.03454 -0.14913 0.18330 1.17437 0.81403 0.75464 0.53286 0.93272 0.93767 0.74268 0.03564 0.14105 0.22957 1.17439 0.81405 0.74973 0.55768 0.91940 0.92470 0.77116 0.08041 0.13458 0.25787 1.17435 0.81405 0.76563 0.33852 0.84741 0.92629 0.82012 0.01646 -0.07621 0.22765 1.17437 0.81397 0.75158 0.57078 0.92463 0.94244 0.74861 0.07776 0.24346 0.22983 1.17419 0.81429 0.72517 0.72158 0.93009 0.87035 0.93001 0.21912 0.17817 0.24145 1.17431 0.81416 0.74403 0.53002 0.92267 0.90186 0.81472 0.13457 0.07699 0.27788 1.17442 0.81403 0.75621 0.55693 0.92477 0.93933 0.73837 0.05547 0.16148 0.23208 1.17420 0.81432 0.72351 0.73082 0.87374 0.93403 0.92314 0.15328 0.25318 0.23366 1.17419 0.81432 0.72065 0.74169 0.92502 0.88849 0.91759 0.26626 0.18452 0.20957 0.51718 0.24862 0.51028 0.21964 0.51615 0.25638 0.51044 0.21716 0.50695 0.25460 0.50695 0.25468 0.51259 0.27768 0.51487 0.26811 0.51239 0.24093 0.51027 0.26499 0.51008 0.26549 0.50652 0.25831 0.50759 0.26751 0.50763 0.26797 0.51034 0.24173 0.49514 0.17630 0.49491 0.19531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.105552 -0.116696 -0.684695 0.387101 -0.022842 0.465468 -0.576865 0.375286 0.320269 -0.295234 -0.383972 0.145727 -0.477426 -0.804428 -0.391191 -0.353073 -0.813873 -0.842306 0.234200 0.270080 0.227472 0.272402 0.238442 0.238368 0.209725 0.217018 0.246680 0.224741 0.224431 0.235169 0.224902 0.224400 0.247933 0.328560 0.309778 0.00000 1.58085957e+00 2.37334056e-01 -1.58894315e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0181 0.6032 -0.0404 4.0634 -58.0917 -96.0183 -113.1890 -0.9500 -1.8658 -0.2522 31.0080 -6.9186 -24.0893 -0.9500 -1.8658 -0.2522 190.2456 -21.8487 1.0975 12.9435 -17.8810 -2.7405 -5.4209 0.3029 -0.9102 1.1039 -6509.0075 -1187.6410 -147.3185 9.9829 30.2037 68.2185 7.2170 113.4658 5.9662 -1460.8204 -1593.6907 -248.0182 0.5013 36.8569 53.5228 0 -745.0280335 4.668E-9 3.688E-5 23.0536633,-5.1438348,-17.9098285,-0.7063107,-1.3871598,-0.1874826 C01 [X(C15H17N3)] 1.5808596 0.2373341 -0.0158894 @ 0.000140842 -0.000122744 0.000019271 -0.000154416 0.000153859 -0.000018410 0.000056907 -0.000001239 -0.000033603 0.000047899 0.000002327 0.000007869 -0.000070244 -0.000047109 -0.000010298 0.000010999 0.000003106 0.000014147 -0.000015812 -0.000002166 -0.000022929 0.000059472 -0.000022968 0.000001789 -0.000051233 0.000032537 0.000011925 -0.000009928 0.000016544 0.000004035 -0.000004651 -0.000001589 0.000025470 0.000129827 -0.000043444 0.000002225 -0.000078725 -0.000015480 -0.000020188 -0.000005377 0.000023503 -0.000017482 0.000018417 0.000017812 -0.000001422 -0.000064257 0.000023964 0.000012055 -0.000020640 0.000015290 0.000001721 -0.000003299 0.000007280 -0.000019086 -0.000005913 -0.000005116 0.000000117 0.000011704 0.000003651 -0.000001092 0.000000218 0.000000497 0.000002162 0.000005071 0.000004879 -0.000002692 -0.000002391 -0.000001418 0.000003866 0.000007079 -0.000006075 0.000008917 -0.000004248 -0.000010422 -0.000001650 -0.000003846 -0.000002123 0.000001655 0.000011547 -0.000003428 0.000000012 0.000006122 0.000002843 0.000017473 -0.000002752 0.000000569 -0.000011031 0.000005286 -0.000023866 0.000001549 0.000006336 0.000006038 -0.000002690 -0.000002721 -0.000007300 -0.000002879 -0.000002566 -0.000003081 0.000011994 -0.000006121 0.000002305 0.000016197 -0.000008585 0.000002563 0.000001000 222.1805999999999 AuxInfo=1/0/N:17,18,14,11,16,15,10,7,13,6,8,4,12,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1s4;;s4s6;;s3s8;s5;s6s10;s2;s8s12;s4;s9;s12s15;s6;s8;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066889 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:17,18,14,11,16,15,10,7,13,6,8,4,12,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1s4;;s4s6;;s3s8;s5;s6s10;s2;s8s12;s4;s9;s12s15;s6;s8;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30442.inp" -scrdir="/scratch/" chk=000066889-Freq.chk nprocshared=8 mem=31GB #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 000066889 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000045 0.174034 0.029277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.199323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.0818506395 214 500 214 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:17,18,14,11,16,15,10,7,13,6,8,4,12,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1s4;;s4s6;;s3s8;s5;s6s10;s2;s8s12;s4;s9;s12s15;s6;s8;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.315466 0.000000 6.390363 5.654697 0.000000 2.427834 3.599197 8.736359 0.000000 1.430451 2.311043 7.783552 1.431670 0.000000 4.282743 5.017001 10.615518 2.482740 2.854083 0.000000 3.722740 4.753519 10.097369 1.414718 2.443312 1.417989 0.000000 4.204099 3.799877 2.455112 6.424199 5.633806 8.486790 7.818555 0.000000 5.019792 4.262807 1.392447 7.391538 6.401552 9.227234 8.736949 1.441118 0.000000 2.521889 2.776151 8.426864 2.471212 1.424206 2.456656 2.810330 6.511428 7.036181 0.000000 3.790485 4.178443 9.830577 2.848982 2.455211 1.421840 2.436581 7.887075 8.439706 1.403822 0.000000 2.308242 1.419598 4.238785 4.736035 3.605496 6.396956 6.007211 2.470845 2.846352 4.195710 5.597870 0.000000 2.803783 2.529915 3.720419 5.043370 4.234047 7.086071 6.428947 1.401717 2.447061 5.157045 6.516675 1.427563 0.000000 2.843302 4.158485 8.508900 1.517235 2.568080 3.867100 2.547777 6.077787 7.256378 3.869480 4.366153 4.946061 4.810870 0.000000 4.757809 3.707987 2.443214 7.185076 6.003204 8.710108 8.432082 2.479058 1.425701 6.364567 7.752623 2.451982 2.822965 7.346106 0.000000 3.583928 2.406644 3.723127 5.979384 4.717304 7.354103 7.160110 2.849883 2.453828 4.979594 6.360645 1.421640 2.452790 6.329498 1.401763 0.000000 5.800159 6.508777 12.126228 3.869470 4.371866 1.518014 2.554790 10.003970 10.736559 3.849223 2.557740 7.900414 8.603022 5.099514 10.183777 8.813236 0.000000 5.198323 5.076821 2.895723 7.147291 6.604269 9.407759 8.561921 1.518131 2.560450 7.654883 8.981193 3.868029 2.546956 6.492525 3.866989 4.367924 10.908265 0.000000 4.592030 5.719267 10.879356 2.166148 3.435614 2.173431 1.097654 8.529879 9.545931 3.907979 3.430897 6.899932 7.169068 2.734506 9.346468 8.118460 2.751277 9.130714 0.000000 2.749226 2.455760 7.923740 3.449799 2.165727 3.456940 3.904479 6.244785 6.554193 1.094464 2.184933 3.801436 4.982281 4.731876 5.706874 4.305215 4.740587 7.528580 5.002109 0.000000 4.686768 4.850937 10.431316 3.946134 3.448534 2.180181 3.432103 8.637782 9.053422 2.170270 1.097156 6.253467 7.305215 5.463291 8.228804 6.827303 2.760333 9.818132 4.338416 2.522606 0.000000 2.497644 2.767266 4.621799 4.391935 3.862166 6.640349 5.805642 2.173147 3.449838 5.012440 6.281948 2.167251 1.095293 3.910820 3.917827 3.433505 8.138112 2.770919 6.431615 5.074341 7.181234 0.000000 2.803040 4.057399 8.000109 2.174969 2.879435 4.523160 3.288676 5.571380 6.790493 4.224740 4.880041 4.660097 4.372765 1.104449 6.977797 6.054389 5.785944 5.907816 3.517987 4.966970 5.958250 3.435526 0.000000 2.823300 4.069881 8.025413 2.175354 2.887876 4.515389 3.279076 5.605531 6.815012 4.227744 4.875981 4.679829 4.407622 1.104640 6.993134 6.066132 5.784254 5.951226 3.502255 4.971720 5.952583 3.484563 1.767368 0.000000 3.933873 5.246708 9.525051 2.170741 3.480776 4.054568 2.637290 7.078108 8.302476 4.641902 4.862917 6.047865 5.856106 1.104086 8.438842 7.433500 5.033216 7.366965 2.356799 5.599606 5.938637 4.905338 1.794397 1.793842 0.000000 5.720291 4.576962 2.677017 8.134429 6.887865 9.499764 9.330417 3.470935 2.184722 7.092412 8.447871 3.446395 3.919763 8.383639 1.096824 2.170683 10.940010 4.743093 10.282006 6.321841 8.815626 5.014650 8.031940 8.043068 9.481981 0.000000 3.882830 2.575237 4.620516 6.128804 4.755994 7.144389 7.164466 3.944518 3.454782 4.695450 6.003160 2.165673 3.436769 6.722104 2.181119 1.094988 8.534244 5.462634 8.189388 3.840699 6.308178 4.321959 6.539921 6.543789 7.816263 2.520831 0.000000 6.283600 7.127266 12.660089 4.117930 4.891811 2.181596 2.719713 10.451811 11.281150 4.608977 3.435083 8.479140 9.054161 5.119999 10.826825 9.483830 1.104369 11.248563 2.503218 5.572534 3.759342 8.488123 5.910510 5.759732 4.841266 11.633915 9.286757 0.000000 6.311611 6.856057 12.503833 4.629035 4.894266 2.180105 3.426160 10.488300 11.112563 4.107863 2.725167 8.269525 9.098762 5.951702 10.446086 9.054452 1.104499 11.484915 3.742482 4.832083 2.520993 8.732223 6.670536 6.532313 5.972610 11.126643 8.659907 1.788517 0.000000 6.268111 6.962421 12.544326 4.365247 4.867270 2.176862 3.090381 10.432139 11.160324 4.338226 3.081507 8.341430 9.039930 5.540027 10.604034 9.239390 1.108099 11.327548 3.196326 5.185254 3.185072 8.574080 6.069652 6.363198 5.430528 11.350128 8.949814 1.780886 1.780399 0.000000 5.916345 5.754988 2.896799 7.854295 7.311443 10.101358 9.260052 2.188751 2.891834 8.338262 9.664857 4.522475 3.285113 7.186598 4.235436 4.886440 11.594203 1.109225 9.818938 8.184779 10.486910 3.541005 6.476727 6.757779 8.034932 4.995881 5.963252 11.969273 12.202538 11.931499 0.000000 5.915049 5.756308 2.895732 7.849021 7.312036 10.104148 9.256657 2.189009 2.891779 8.344973 9.671510 4.523632 3.286017 7.171366 4.236195 4.887788 11.602681 1.109262 9.811603 8.194829 10.496344 3.541916 6.696695 6.499398 8.020125 4.996497 5.964801 11.902149 12.139051 12.095232 1.789431 0.000000 4.901012 5.063112 3.982557 6.573378 6.234573 8.942345 7.975452 2.169919 3.478113 7.419017 8.673838 4.071372 2.645361 5.739545 4.648345 4.877900 10.412532 1.102086 8.442243 7.451466 9.586970 2.407124 5.138168 5.189922 6.529231 5.616057 5.947784 10.669620 11.061254 10.827504 1.780333 1.780008 0.000000 6.839580 6.261140 1.015343 9.092565 8.262203 11.115060 10.484992 2.668540 2.106292 9.032229 10.429111 4.846641 4.057777 8.699350 3.370684 4.554032 12.632412 2.529136 11.195095 8.620205 11.097873 4.793326 8.146418 8.175593 9.661769 3.690296 5.518174 13.105495 13.071585 13.049881 2.356340 2.350880 3.621875 0.000000 7.080587 6.212900 1.016222 9.474234 8.432793 11.224516 10.803287 3.380307 2.099740 8.947436 10.346656 4.831970 4.542244 9.352887 2.650019 4.043876 12.721320 3.911131 11.633759 8.343186 10.865661 5.511540 8.866390 8.887270 10.392420 2.447550 4.772971 13.306334 13.036054 13.134900 3.849104 3.847970 4.998756 1.743521 0.000000 C15H17N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:17,18,14,11,16,15,10,7,13,6,8,4,12,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1s4;;s4s6;;s3s8;s5;s6s10;s2;s8s12;s4;s9;s12s15;s6;s8;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2635887 0.1568850 0.1399335 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= 10153 NPrTT= 51789 LenC2= 8595 LenP2D= 27587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.53D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.719833805117 -744.830636063882 -0.110802258765 -744.945964616148 -0.115328552266 -743.412179103103 1.533785513045 -744.823795925563 -1.411616822461 -744.970086414317 -0.146290488753 -745.016860134419 -0.046773720102 -745.025861529365 -0.009001394946 -745.027615710942 -0.001754181578 -745.027794385939 -0.000178674997 -745.027819851208 -0.000025465269 -745.028022006470 -0.000202155262 -745.028019536238 0.000002470231 -745.028022535160 -0.000002998921 -745.028022539192 -0.000000004032 -745.028022604947 -0.000000065755 -745.028022609529 -0.000000004582 -745.028022610547 -0.000000001018 -745.028022610648 -0.000000000101 -745.028022610653 -0.000000000005 -745.028022611 20 7.412054012031e+02 -4.058395036575e+03 1.409079762121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754955. IVT= 159360 IEndB= 159360 NGot= 4160749568 MDV= 3895963694 LenX= 3895963694 LenY= 3895917457 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605986. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.64D+03 4.85D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 5.90D+02 4.48D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.62D+00 1.76D-01. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.62D-03 4.05D-03. 69 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 1.93D-07 2.76D-05. 11 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.17D-11 2.85D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 2.06D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 502 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.881 -5.907 188.370 -0.951 0.035 86.520 1026.172 -50.881 381.419 -2.020 0.224 134.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1571.400S 2017-05-30T14:08:12.000+02:00 -14.02144 -14.01541 -14.01044 -9.95711 -9.91655 -9.91511 -9.91488 -9.90805 -9.90610 -9.90217 -9.90154 -9.90083 -9.89742 -9.89206 -9.89015 -9.88993 -9.88663 -9.87652 -0.91497 -0.85321 -0.77896 -0.76242 -0.71907 -0.70053 -0.68509 -0.66805 -0.63186 -0.62248 -0.60987 -0.58041 -0.55205 -0.53603 -0.51155 -0.48986 -0.48272 -0.47377 -0.44651 -0.41745 -0.40440 -0.39567 -0.38473 -0.38107 -0.37246 -0.37050 -0.36606 -0.36028 -0.35372 -0.34917 -0.34573 -0.34086 -0.33811 -0.32664 -0.32538 -0.30331 -0.30051 -0.29451 -0.28516 -0.28019 -0.26438 -0.21985 -0.21061 -0.20747 -0.16764 -0.15770 -0.09344 -0.03027 -0.02256 -0.00889 0.01695 0.04536 0.08364 0.09734 0.10450 0.10813 0.11148 0.11963 0.12131 0.12205 0.13751 0.14670 0.15103 0.15391 0.16143 0.16838 0.17072 0.17349 0.17511 0.17895 0.18460 0.18886 0.19499 0.19636 0.21253 0.21687 0.23317 0.24229 0.24399 0.24886 0.25473 0.25823 0.27153 0.27253 0.27719 0.29120 0.29521 0.30474 0.31172 0.31430 0.32116 0.32798 0.34713 0.35109 0.36013 0.36144 0.36864 0.37140 0.37516 0.37991 0.38344 0.38440 0.39150 0.39579 0.40201 0.40721 0.41162 0.41343 0.41608 0.42561 0.43510 0.43868 0.44216 0.44824 0.45117 0.46193 0.47592 0.48165 0.48941 0.50056 0.51077 0.53136 0.54207 0.54352 0.54928 0.60253 0.61513 0.63281 0.64023 0.64559 0.64653 0.65333 0.65724 0.67772 0.68814 0.70108 0.71857 0.75705 0.76238 0.78203 0.80040 0.82670 0.86959 0.89381 0.89927 0.90827 0.93341 0.95588 0.96792 0.98295 0.99071 1.01387 1.01672 1.03262 1.04933 1.05549 1.05946 1.07289 1.08960 1.09729 1.10112 1.11632 1.12422 1.14987 1.18161 1.20150 1.21540 1.23465 1.27855 1.29696 1.30320 1.33037 1.34286 1.39861 1.44495 1.46118 1.53102 1.59666 22.29201 22.31580 22.55095 22.56229 22.59513 22.59534 22.62589 22.64107 22.65565 22.65896 22.68781 22.72264 22.72932 22.79356 22.80579 31.47890 31.51572 31.62772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.105548 -0.116705 -0.684683 0.387108 -0.022783 0.465585 -0.576977 0.375402 0.320224 -0.295211 -0.384004 0.145713 -0.477473 -0.804455 -0.391220 -0.353046 -0.813887 -0.842339 0.234219 0.270063 0.227476 0.272415 0.238446 0.238371 0.209719 0.217027 0.246672 0.224736 0.224429 0.235162 0.224904 0.224400 0.247929 0.328555 0.309776 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 N N N C C C C C C C C C C C C C C C -0.105548 -0.116705 -0.046352 0.387108 -0.022783 0.465585 -0.342758 0.375402 0.320224 -0.025148 -0.156528 0.145713 -0.205058 -0.117919 -0.174194 -0.106374 -0.129559 -0.145105 0.00000 1.57304999e+00 2.83105684e-01 2.99768558e-02 4.75880530e+02 -5.90706502e+00 1.88369640e+02 -9.51108913e-01 3.48367764e-02 8.65196729e+01 -22.2128 -6.3587 -0.0005 -0.0004 -0.0002 4.1053 5.9310 17.9446 41.2439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.5331 17.9369 41.2410 56.6275 87.3590 110.1465 163.8580 164.6966 176.0755 196.5877 203.1598 217.4959 221.9533 284.4737 301.3516 346.5757 371.6868 374.1276 390.0241 424.7794 448.1683 449.0394 454.4865 462.8980 518.5778 531.3938 555.5759 577.6081 595.4952 604.1226 709.5488 732.1701 735.6544 748.1778 775.7860 820.4818 841.3374 856.0764 887.5759 923.8334 928.3819 953.3316 955.2930 981.8997 982.9012 995.8907 1017.6868 1022.7289 1041.9347 1046.0766 1047.1224 1100.9645 1126.5828 1154.6227 1160.0031 1196.0500 1234.3309 1240.7083 1280.6733 1286.2856 1324.6093 1338.1948 1373.8068 1385.3576 1394.8750 1397.1422 1399.8959 1413.1671 1435.5356 1457.6250 1462.0406 1471.9297 1474.6814 1475.5748 1484.1569 1486.4547 1506.3422 1573.3634 1576.5833 1613.2605 1619.7068 1640.7801 2951.6243 2970.7204 2986.4259 3019.4273 3051.5154 3071.8152 3082.9815 3085.2933 3090.1168 3114.2736 3119.4975 3123.4222 3149.5268 3160.2348 3161.6157 3563.5126 3703.1636 1.0317 3.4755 4.3883 4.2978 4.1407 1.0488 4.1303 4.1010 1.1237 2.8422 5.6651 3.2360 4.0968 2.7651 2.7583 4.5195 1.1519 3.5097 2.6998 1.6813 2.6789 2.2529 6.6447 3.2378 4.7897 4.7424 2.9927 4.9274 2.9911 5.6597 5.5533 5.7672 3.4144 3.3640 4.2159 1.4735 1.3922 5.4564 1.2902 3.2992 1.3899 2.9592 1.3655 1.4657 1.3602 1.7093 1.5050 1.4684 1.5405 1.5178 1.5926 2.4641 1.4508 1.4057 1.6840 2.4528 3.1106 2.6433 1.5414 1.6910 3.3262 7.7223 5.6177 2.6100 1.2244 1.2877 1.6949 2.7227 2.7878 1.0481 1.4979 1.0567 1.0454 1.2594 1.3431 1.5836 3.4300 6.8869 7.2197 6.0740 3.6744 1.3556 1.0398 1.0391 1.0359 1.0976 1.0940 1.0968 1.0998 1.1006 1.0950 1.0910 1.0897 1.0885 1.0910 1.0956 1.0939 1.0449 1.1036 0.0003 0.0007 0.0044 0.0081 0.0186 0.0075 0.0653 0.0655 0.0205 0.0647 0.1378 0.0902 0.1189 0.1318 0.1476 0.3198 0.0938 0.2894 0.2420 0.1787 0.3170 0.2676 0.8087 0.4088 0.7589 0.7890 0.5442 0.9686 0.6249 1.2170 1.6473 1.8215 1.0887 1.1095 1.4949 0.5844 0.5806 2.3560 0.5989 1.6590 0.7058 1.5846 0.7342 0.8326 0.7742 0.9988 0.9184 0.9049 0.9853 0.9786 1.0289 1.7598 1.0849 1.1042 1.3351 2.0673 2.7923 2.3974 1.4895 1.6485 3.4385 8.1477 6.2468 2.9514 1.4036 1.4810 1.9569 3.2036 3.3849 1.3120 1.8865 1.3489 1.3395 1.6156 1.7431 2.0616 4.5855 10.0446 10.5730 9.3140 5.6795 2.1502 5.3371 5.4030 5.4434 5.8959 6.0019 6.0976 6.1590 6.1727 6.1606 6.2341 6.2477 6.2567 6.3760 6.4469 6.4424 7.8180 8.9171 0.5686 0.3393 2.9840 2.0994 0.4618 1.2815 0.0341 0.0595 0.7015 3.1176 0.6731 1.5002 1.9286 0.1951 1.5002 0.0714 150.0904 4.8577 73.1073 60.6858 7.5478 8.5513 32.9886 5.0625 2.0877 2.3532 1.5513 9.1181 10.4362 4.3887 0.6373 0.4574 0.8238 3.6581 0.8485 37.0716 45.9957 3.9324 2.1175 0.8034 12.6708 1.5212 0.7524 0.5828 2.5137 3.6558 4.2526 18.7808 11.0438 7.9877 24.1597 27.4597 85.3920 10.8732 3.9574 6.0695 72.2924 0.9862 2.6626 1.5106 204.9645 135.1829 3.2288 1.6288 12.4833 16.3760 7.5094 5.9061 16.4439 11.6672 3.8298 12.8339 13.5582 30.4631 7.8376 11.2180 159.5536 10.7785 0.5721 49.0329 153.1586 445.7928 56.3291 54.5216 31.7274 26.8906 25.8661 16.3154 16.3608 28.3222 8.5116 37.5401 37.3533 27.0107 5.0459 13.1715 10.8465 187.3722 24.9646 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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