Gaussian 09 GINC-KIMIK2022 CBGUSER 000075371 EM64L-G09RevD.01 10-Jun-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 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,8,10,9,11,12,13,6,7,14,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s2s12s13;s8;s9;s10;s11;s15s17;s16s18;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7721.inp" -scrdir="/scratch/" chk=000075371.chk nprocshared=4 mem=7GB #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 000075371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 3 4 5 14 35 36 6 7 8 10 9 11 12 21 13 22 15 23 16 24 17 25 18 26 14 27 14 28 19 29 20 30 19 31 20 32 33 34 1.4102 1.4641 1.464 1.4102 1.0113 1.0113 1.395 1.3949 1.3689 1.3688 1.3689 1.3689 1.3948 1.0856 1.395 1.0856 1.3949 1.0852 1.3948 1.0853 1.3949 1.0852 1.3949 1.0852 1.3947 1.0871 1.395 1.0871 1.3947 1.0861 1.3947 1.0861 1.3949 1.0861 1.3949 1.086 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 14 14 35 1 1 6 1 1 8 1 1 9 3 3 12 3 3 13 4 4 15 5 5 16 4 4 17 5 5 18 6 6 14 7 7 14 2 2 12 8 8 19 9 9 20 10 10 19 11 11 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 5 35 36 36 6 7 7 8 10 10 9 11 11 12 21 21 13 22 22 15 23 23 16 24 24 17 25 25 18 26 26 14 27 27 14 28 28 12 13 13 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 121.2209 121.2094 117.5697 120.0333 120.0427 119.9181 120.0017 120.0062 119.9921 118.0659 118.0493 123.8848 118.0691 118.0441 123.8868 120.0098 122.9855 117.0047 119.9981 122.9937 117.0082 118.0599 122.1844 119.7555 118.0589 122.1795 119.7613 118.0513 122.1896 119.7589 118.0503 122.1838 119.7656 119.9986 119.3398 120.6616 119.9951 119.3387 120.6662 119.9985 119.9949 120.0063 119.9978 119.9991 120.0031 119.9985 120.0009 120.0006 120.0012 119.9933 120.0055 119.999 119.9995 120.0014 120.0051 120.0001 119.9948 120.0066 119.9996 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4 4 5 5 3 3 5 5 3 3 4 4 35 35 36 36 1 1 7 7 1 1 6 6 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 3 3 21 21 3 3 22 22 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 7 6 7 8 10 8 10 9 11 9 11 12 13 12 13 12 21 12 21 13 22 13 22 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 14 27 14 27 14 28 14 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 2 13 2 13 2 12 2 12 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 34 0.0026 -179.9408 179.941 -0.0024 -90.0555 89.9611 90.004 -89.9794 -89.9442 90.076 89.9964 -89.9835 0.5308 -179.6471 179.65 -0.5279 -179.9245 0.0429 0.019 179.9864 179.9387 -0.0543 -0.0047 -179.9977 -179.9698 0.217 0.0125 -179.8006 179.9762 -0.219 -0.0061 179.7986 -179.97 0.2231 0.0086 -179.7983 179.9724 -0.2246 -0.0062 179.7968 -0.0237 179.9545 -179.993 -0.0148 -0.0047 -179.9594 179.9886 0.0339 -0.0087 -179.9526 179.8091 -0.1347 -0.0113 -179.9439 179.8004 -0.1322 -0.0041 179.9455 -179.8137 0.1358 0.0065 179.9428 -179.8014 0.1349 179.8363 0.0142 -0.1417 -179.9637 -179.822 0.0 0.132 179.9541 -0.0009 -179.9654 179.943 -0.0216 0.0122 -179.9663 179.9447 -0.0337 0.0074 179.972 -179.9422 0.0224 -0.0097 179.9688 -179.946 0.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10458 LenP2D= 34099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.97D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00844 0.00845 0.01093 0.01557 0.01557 0.01557 0.01948 0.01963 0.01964 0.01982 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02226 0.02226 0.02311 0.02312 0.02342 0.02342 0.02457 0.02462 0.13917 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16067 0.21360 0.21999 0.21999 0.22000 0.22000 0.22022 0.22976 0.23484 0.24048 0.25000 0.25000 0.25000 0.25000 0.25000 0.25006 0.34095 0.35151 0.35172 0.35264 0.35267 0.35270 0.35273 0.35277 0.35317 0.35329 0.35367 0.35371 0.35376 0.35423 0.35693 0.36461 0.42109 0.42545 0.42547 0.42575 0.42776 0.43532 0.43732 0.44597 0.45594 0.45754 0.45771 0.46471 0.46475 0.46485 0.46486 0.46491 0.46548 0.47224 0.49701 0.50719 0.50727 0.54897 RFO step: Lambda=-2.75775686D-05 EMin= 8.44112541D-03 1 2 3 0.00189573 0.00000394 0.00000000 0.00000455 0.00000367 0.00000367 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.69150 2.74122 2.74122 2.65839 1.91740 1.91739 2.69083 2.69082 2.67666 2.67669 2.67668 2.67668 2.66524 2.06873 2.66523 2.06873 2.67456 2.06947 2.67455 2.06947 2.67454 2.06947 2.67455 2.06947 2.68755 2.07430 2.68756 2.07430 2.67412 2.07154 2.67413 2.07154 2.67414 2.07154 2.67413 2.07154 2.07146 2.07146 2.11472 2.11471 2.05375 2.10607 2.10606 2.07097 2.11399 2.11398 2.05522 2.09733 2.09734 2.08851 2.09736 2.09732 2.08851 2.11269 2.09492 2.07558 2.11269 2.09494 2.07556 2.09718 2.08153 2.10447 2.09717 2.08153 2.10448 2.09717 2.08155 2.10446 2.09718 2.08151 2.10449 2.11574 2.07761 2.08984 2.11575 2.07760 2.08984 2.11446 2.11445 2.05428 2.09599 2.09251 2.09469 2.09600 2.09251 2.09468 2.09600 2.09251 2.09468 2.09599 2.09253 2.09467 2.09139 2.09591 2.09588 2.09140 2.09590 2.09588 0.00054 -3.14136 3.14126 -0.00064 -1.57173 1.56998 1.57071 -1.57076 -1.56931 1.57238 1.57144 -1.57006 0.00734 -3.13473 3.13480 -0.00727 3.14143 0.00004 0.00013 -3.14126 -3.14146 -0.00005 -0.00016 3.14124 -3.12489 0.01764 0.01659 -3.12407 3.12489 -0.01762 -0.01659 3.12409 -3.12492 0.01762 0.01658 -3.12407 3.12488 -0.01762 -0.01662 3.12407 0.00009 -3.14156 3.14149 -0.00017 -0.00003 3.14159 -3.14144 0.00018 -0.00701 3.13475 3.13364 -0.00779 -0.00694 3.13476 3.13369 -0.00779 0.00700 -3.13476 -3.13366 0.00776 0.00703 -3.13474 -3.13365 0.00777 3.14085 -0.00028 -0.00068 3.14137 -3.14089 0.00025 0.00069 -3.14137 -0.00265 3.14059 3.13877 -0.00117 -0.00273 3.14055 3.13875 -0.00116 0.00265 -3.14059 -3.13877 0.00118 0.00268 -3.14059 -3.13873 0.00118 0.00079 -0.00173 -0.00173 -0.00118 -0.00001 -0.00001 -0.00023 -0.00023 0.00027 0.00027 0.00027 0.00027 -0.00111 -0.00016 -0.00111 -0.00016 -0.00139 0.00014 -0.00139 0.00014 -0.00138 0.00014 -0.00138 0.00014 -0.00023 -0.00008 -0.00023 -0.00008 -0.00045 -0.00021 -0.00045 -0.00022 -0.00045 -0.00022 -0.00045 -0.00022 -0.00021 -0.00021 -0.00018 -0.00018 0.00036 0.00020 0.00020 -0.00040 0.00004 0.00004 -0.00008 0.00042 0.00042 -0.00084 0.00042 0.00042 -0.00084 -0.00001 -0.00037 0.00037 -0.00001 -0.00037 0.00038 0.00038 -0.00063 0.00025 0.00038 -0.00063 0.00025 0.00038 -0.00064 0.00025 0.00038 -0.00063 0.00025 0.00017 0.00005 -0.00022 0.00017 0.00005 -0.00022 0.00012 0.00012 -0.00025 0.00007 -0.00013 0.00006 0.00007 -0.00013 0.00006 0.00007 -0.00013 0.00006 0.00007 -0.00013 0.00006 -0.00006 0.00003 0.00003 -0.00007 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00061 -0.00613 -0.00613 -0.00350 0.00027 0.00027 0.00065 0.00065 0.00251 0.00250 0.00250 0.00249 -0.00197 0.00099 -0.00198 0.00100 -0.00155 0.00127 -0.00154 0.00127 -0.00155 0.00127 -0.00155 0.00127 0.00119 0.00088 0.00118 0.00088 0.00013 0.00042 0.00013 0.00042 0.00012 0.00043 0.00012 0.00043 0.00050 0.00050 -0.00062 -0.00062 0.00124 0.00081 0.00079 -0.00159 0.00026 0.00024 -0.00050 0.00205 0.00205 -0.00410 0.00204 0.00205 -0.00409 0.00015 -0.00370 0.00354 0.00015 -0.00371 0.00356 0.00222 -0.00423 0.00201 0.00222 -0.00422 0.00200 0.00222 -0.00423 0.00202 0.00222 -0.00422 0.00200 0.00085 -0.00056 -0.00029 0.00086 -0.00056 -0.00030 0.00075 0.00077 -0.00152 -0.00006 -0.00077 0.00083 -0.00006 -0.00077 0.00084 -0.00005 -0.00077 0.00082 -0.00005 -0.00078 0.00083 -0.00026 0.00012 0.00014 -0.00026 0.00012 0.00014 0.00007 -0.00013 0.00010 -0.00010 0.00005 -0.00010 0.00003 -0.00013 0.00018 0.00001 0.00021 0.00004 -0.00034 0.00008 -0.00008 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0.00066 -0.00078 0.00038 0.00040 -0.00078 0.00038 0.00040 -0.00017 0.00011 -0.00037 -0.00009 -0.00096 0.00057 -0.00077 0.00076 0.00013 0.00168 -0.00007 0.00149 -0.00091 -0.00135 0.00131 0.00087 0.00015 -0.00004 -0.00012 -0.00032 -0.00011 0.00002 0.00017 0.00030 0.00159 0.00271 0.00007 0.00119 -0.00156 -0.00268 -0.00004 -0.00116 0.00158 0.00269 0.00003 0.00114 -0.00159 -0.00273 -0.00005 -0.00119 -0.00010 -0.00021 0.00009 -0.00001 0.00001 0.00015 -0.00012 0.00003 0.00056 0.00011 -0.00059 -0.00104 0.00057 0.00012 -0.00056 -0.00101 -0.00062 -0.00011 0.00052 0.00103 -0.00054 -0.00013 0.00062 0.00104 -0.00015 0.00028 -0.00005 0.00038 0.00020 -0.00023 0.00005 -0.00038 -0.00129 -0.00167 -0.00084 -0.00122 -0.00122 -0.00167 -0.00077 -0.00121 0.00132 0.00170 0.00081 0.00119 0.00121 0.00165 0.00079 0.00123 2.69398 2.73481 2.73482 2.65485 1.91744 1.91744 2.69080 2.69080 2.67839 2.67840 2.67840 2.67839 2.66248 2.06837 2.66247 2.06837 2.67117 2.07019 2.67116 2.07019 2.67116 2.07019 2.67117 2.07019 2.68749 2.07426 2.68748 2.07426 2.67325 2.07099 2.67326 2.07099 2.67326 2.07099 2.67324 2.07099 2.07092 2.07092 2.11380 2.11380 2.05558 2.10778 2.10778 2.06757 2.11439 2.11440 2.05439 2.09982 2.09980 2.08356 2.09981 2.09981 2.08356 2.11283 2.09140 2.07895 2.11283 2.09140 2.07895 2.09987 2.07629 2.10702 2.09986 2.07630 2.10702 2.09986 2.07630 2.10702 2.09987 2.07629 2.10702 2.11691 2.07814 2.08813 2.11691 2.07815 2.08813 2.11535 2.11535 2.05249 2.09616 2.09168 2.09534 2.09617 2.09168 2.09534 2.09617 2.09168 2.09533 2.09616 2.09168 2.09534 2.09062 2.09629 2.09628 2.09062 2.09628 2.09628 0.00037 -3.14125 3.14089 -0.00073 -1.57269 1.57055 1.56994 -1.57001 -1.56918 1.57407 1.57137 -1.56856 0.00644 -3.13607 3.13611 -0.00640 3.14158 -0.00001 0.00001 -3.14158 -3.14157 -0.00003 0.00001 3.14154 -3.12330 0.02035 0.01666 -3.12287 3.12333 -0.02029 -0.01663 3.12293 -3.12334 0.02030 0.01661 -3.12293 3.12328 -0.02035 -0.01667 3.12288 -0.00001 3.14142 3.14158 -0.00018 -0.00002 -3.14145 -3.14156 0.00020 -0.00645 3.13486 3.13305 -0.00882 -0.00637 3.13488 3.13313 -0.00880 0.00638 -3.13487 -3.13314 0.00879 0.00649 -3.13486 -3.13302 0.00881 3.14071 0.00000 -0.00072 -3.14143 -3.14069 0.00002 0.00073 3.14144 -0.00394 3.13892 3.13793 -0.00239 -0.00395 3.13888 3.13798 -0.00237 0.00397 -3.13888 -3.13796 0.00237 0.00390 -3.13894 -3.13794 0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001733 0.000372 0.007431 0.001897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.199417e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 3 4 5 14 35 36 6 7 8 10 9 11 12 21 13 22 15 23 16 24 17 25 18 26 14 27 14 28 19 29 20 30 19 31 20 32 33 34 1.4243 1.4506 1.4506 1.4068 1.0146 1.0146 1.4239 1.4239 1.4164 1.4164 1.4164 1.4164 1.4104 1.0947 1.4104 1.0947 1.4153 1.0951 1.4153 1.0951 1.4153 1.0951 1.4153 1.0951 1.4222 1.0977 1.4222 1.0977 1.4151 1.0962 1.4151 1.0962 1.4151 1.0962 1.4151 1.0962 1.0962 1.0962 -DE/DX = 0.0008|-DE/DX = -0.0017|-DE/DX = -0.0017|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = 0.0001|-DE/DX = -0.0014|-DE/DX = 0.0001|-DE/DX = -0.0014|-DE/DX = 0.0001|-DE/DX = -0.0014|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 3 3 4 14 14 35 1 1 6 1 1 8 1 1 9 3 3 12 3 3 13 4 4 15 5 5 16 4 4 17 5 5 18 6 6 14 7 7 14 2 2 12 8 8 19 9 9 20 10 10 19 11 11 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 5 35 36 36 6 7 7 8 10 10 9 11 11 12 21 21 13 22 22 15 23 23 16 24 24 17 25 25 18 26 26 14 27 27 14 28 28 12 13 13 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 121.1647 121.1639 117.6714 120.6687 120.6685 118.658 121.1226 121.1222 117.7553 120.1682 120.1689 119.6629 120.1696 120.1676 119.6628 121.0481 120.03 118.9219 121.0483 120.031 118.9207 120.1596 119.2629 120.5775 120.1591 119.2631 120.5778 120.1591 119.264 120.5769 120.1598 119.2619 120.5782 121.2232 119.038 119.7388 121.2234 119.0379 119.7388 121.1494 121.1488 117.7018 120.0914 119.8918 120.0168 120.0917 119.8922 120.016 120.0918 119.892 120.0162 120.0911 119.893 120.0159 119.8281 120.0869 120.085 119.8284 120.0864 120.0851 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 5 5 3 3 5 5 3 3 4 4 35 35 36 36 1 1 7 7 1 1 6 6 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 3 3 21 21 3 3 22 22 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 7 6 7 8 10 8 10 9 11 9 11 12 13 12 13 12 21 12 21 13 22 13 22 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 14 27 14 27 14 28 14 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 2 13 2 13 2 12 2 12 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 0.0309 -179.9866 179.9808 -0.0367 -90.0532 89.9534 89.9952 -89.9982 -89.9147 90.0908 90.0368 -89.9576 0.4207 -179.6066 179.6109 -0.4164 179.9905 0.0021 0.0073 -179.981 -179.9923 -0.0031 -0.0092 179.9801 -179.0431 1.0106 0.9504 -178.996 179.0432 -1.0093 -0.9503 178.9973 -179.0447 1.0093 0.9498 -178.9962 179.0422 -1.0097 -0.9523 178.9958 0.0054 180.002 179.9938 -0.0096 -0.0016 -180.0004 -179.991 0.0102 -0.4015 179.6082 179.5441 -0.4462 -0.3978 179.6087 179.5475 -0.4461 0.4013 -179.6086 -179.5456 0.4446 0.4027 -179.6073 -179.5447 0.4453 179.9576 -0.016 -0.0389 -180.0126 -179.9595 0.0142 0.0393 180.0129 -0.1519 179.9425 179.8384 -0.0672 -0.1562 179.94 179.8373 -0.0664 0.152 -179.9424 -179.8381 0.0675 0.1538 -179.9425 -179.8362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 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0.88888 0.94695 0.17238 0.10323 0.18273 1.17428 0.81410 0.74377 0.53417 0.92741 0.91736 0.81030 0.15607 0.10658 0.27483 1.17428 0.81410 0.74377 0.53432 0.92730 0.91729 0.81024 0.15608 0.10661 0.27491 1.17437 0.81410 0.76645 0.28134 0.82254 0.95617 0.81054 -0.07339 -0.27893 0.18325 1.17438 0.81410 0.75617 0.51345 0.80200 0.88229 0.94112 0.18402 0.07342 0.08933 1.17438 0.81410 0.75617 0.51347 0.80197 0.88231 0.94115 0.18375 0.07343 0.08963 1.17438 0.81410 0.75618 0.51355 0.80193 0.88226 0.94113 0.18379 0.07341 0.08973 1.17438 0.81410 0.75618 0.51354 0.80195 0.88227 0.94109 0.18409 0.07339 0.08946 1.17438 0.81414 0.75558 0.52130 0.81029 0.89731 0.91937 0.21388 0.16933 -0.02854 1.17438 0.81414 0.75558 0.52136 0.81025 0.89728 0.91934 0.21390 0.16930 -0.02854 0.51936 0.23166 0.51937 0.23160 0.51782 0.22634 0.51777 0.22641 0.51779 0.22635 0.51778 0.22641 0.52073 0.26071 0.52075 0.26069 0.52061 0.24670 0.52061 0.24667 0.52064 0.24663 0.52064 0.24663 0.52024 0.24640 0.52020 0.24649 0.49946 0.20819 0.49942 0.20819 0.1374 0.0006 -0.0155 0.1383 -101.9600 -102.3716 -110.2531 -0.0006 0.0972 -0.0021 2.9016 2.4899 -5.3915 -0.0006 0.0972 -0.0021 -132.7577 -0.0020 0.0181 27.6704 0.0122 -0.7596 38.2695 0.0010 0.0520 -0.0023 -3403.4955 -2989.3309 -561.6500 0.0004 3.9287 -0.0143 -0.0434 -0.0164 -0.0075 -992.9781 -857.3213 -577.3405 0.0115 0.0152 0.0024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,15,17,16,18,8,10,9,11,12,13,6,7,14,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s2s12s13;s8;s9;s10;s11;s15s17;s16s18;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.713054 0.000000 1.424279 4.288776 0.000000 1.450589 6.581840 2.504223 0.000000 1.450592 6.581817 2.504216 2.482502 0.000000 2.480450 3.756098 1.423926 2.911029 3.811329 0.000000 2.480442 3.756091 1.423922 3.811326 2.911003 2.437944 0.000000 2.485072 7.184223 3.375587 1.416430 3.345588 3.557541 4.655909 0.000000 2.485099 7.182066 3.374535 3.345956 1.416439 4.654982 3.555963 4.438042 0.000000 2.485092 7.182652 3.374835 1.416443 3.345632 3.556521 4.655221 2.449162 3.701116 0.000000 2.485074 7.184735 3.375866 3.345278 1.416439 4.656148 3.558030 3.700152 2.449166 4.437339 0.000000 3.772394 2.464019 2.467454 4.321396 4.971665 1.410386 2.814934 4.888765 5.735245 4.887600 5.736893 0.000000 3.772385 2.464015 2.467448 4.971667 4.321365 2.814933 1.410381 5.736545 4.886965 5.735609 4.889311 2.434292 0.000000 4.306294 1.406760 2.882016 5.207082 5.207065 2.468069 2.468068 5.862193 5.860456 5.860992 5.862672 1.422191 1.422193 0.000000 3.781367 8.264624 4.653354 2.454336 4.601117 4.592661 5.997228 1.415319 5.530380 2.828575 4.957450 5.869922 7.021962 6.996180 0.000000 3.781377 8.262704 4.652569 4.601385 2.454331 5.996491 4.591401 5.530170 1.415311 4.958407 2.828565 7.020874 5.868378 6.994687 6.574877 0.000000 3.781369 8.263249 4.652797 2.454333 4.601139 4.591860 5.996683 2.828566 4.958603 1.415308 5.529409 5.868941 7.021186 6.995163 2.448878 6.101854 0.000000 3.781364 8.265055 4.653550 4.600881 2.454338 5.997408 4.593033 4.957641 2.828580 5.529615 1.415309 7.022238 5.870367 6.996572 6.100869 2.448883 6.574058 0.000000 4.286984 8.756838 5.177364 2.836457 5.116150 5.033233 6.567904 2.452327 5.748568 2.452333 5.747411 6.305635 7.585396 7.501179 1.415082 6.824009 1.415093 6.823006 0.000000 4.286981 8.756788 5.177351 5.116142 2.836452 6.567899 5.033198 5.747936 2.452329 5.748009 2.452320 7.585381 6.305585 7.501143 6.823462 1.415088 6.823515 1.415088 7.302904 0.000000 2.721529 4.625739 2.187740 2.560232 4.167465 1.094724 3.437638 3.029577 5.029131 3.028787 5.029636 2.163562 3.909477 3.448837 3.810601 6.410241 3.809963 6.410641 4.148759 7.001520 0.000000 2.721535 4.625720 2.187749 4.167471 2.560215 3.437648 1.094726 5.029546 3.028170 5.029229 3.030131 3.909481 2.163546 3.448830 6.410579 3.809437 6.410319 3.811035 7.001531 4.148724 4.355705 0.000000 2.697386 7.018934 3.411031 2.173020 3.403844 3.686810 4.509200 1.095115 4.695825 3.437446 3.380688 4.897247 5.541964 5.732851 2.186165 5.680460 3.923620 4.652634 3.448083 5.664075 3.366077 4.834563 0.000000 2.697429 7.015073 3.409206 3.404475 2.173030 4.507511 3.684154 4.696211 1.095116 3.382012 3.437451 5.539600 4.894118 5.729745 5.681143 2.186162 4.654044 3.923634 5.665191 3.448087 4.833805 3.363874 5.142063 0.000000 2.697433 7.016114 3.409737 2.173044 3.403925 3.685092 4.507962 3.437453 3.381535 1.095116 4.695386 4.895213 5.540273 5.730702 3.923631 4.653313 2.186151 5.680126 3.448086 5.664203 3.364842 4.833994 4.334862 2.765954 0.000000 2.697367 7.019888 3.411515 3.403279 2.173017 4.509620 3.687666 3.380191 3.437442 4.694974 1.095115 5.542596 4.898244 5.733734 4.651893 3.923619 5.679425 2.186165 5.663099 3.448083 4.834712 3.366983 2.764236 4.334848 5.141266 0.000000 4.645869 2.706015 3.452566 4.944562 5.937433 2.167252 3.912497 5.375900 6.707448 5.374708 6.708936 1.097673 3.435063 2.185468 6.160752 8.030733 6.159702 8.031991 6.519954 8.619380 2.472612 5.007105 5.436718 6.446960 5.434657 6.449676 0.000000 4.645854 2.706005 3.452557 5.937428 4.944521 3.912495 2.167245 6.708626 5.373984 6.707760 5.376508 3.435061 1.097672 2.185469 8.031740 6.159027 8.031006 6.161271 8.619389 6.519888 5.007100 2.472586 6.449119 5.433428 6.447546 5.437831 4.352298 0.000000 4.662321 8.890739 5.469496 3.446328 5.415553 5.352363 6.766454 2.179727 6.436175 3.924783 5.546066 6.544288 7.742045 7.672899 1.096210 7.399321 3.442840 6.639678 2.180860 7.489502 4.569493 7.176217 2.518740 6.681877 5.019825 5.076434 6.763487 8.737201 0.000000 4.662344 8.887617 5.468332 5.415965 3.446329 6.765311 5.350479 6.436149 2.179725 5.547266 3.924773 7.740317 6.541877 7.670520 7.399580 1.096210 6.641014 3.442838 7.490384 2.180857 7.175700 4.567805 6.681339 2.518744 5.078106 5.019814 8.735578 6.760757 8.267181 0.000000 4.662333 8.888475 5.468664 3.446330 5.415596 5.351148 6.765606 3.924774 5.547287 2.179721 6.435239 6.542732 7.740806 7.671260 3.442835 6.640764 1.096211 7.398518 2.180863 7.489601 4.568552 7.175816 5.019815 5.078734 2.518724 6.680216 6.761794 8.736014 4.349524 7.030605 0.000000 4.662328 8.891492 5.469813 5.415210 3.446339 6.766754 5.352961 5.546101 3.924788 6.435272 2.179733 7.742513 6.545037 7.673566 6.639446 3.442838 7.398269 1.096211 7.488772 2.180856 7.176335 4.570163 5.077090 5.019829 6.680779 2.518764 8.737630 6.764377 7.028852 4.349516 8.265865 0.000000 5.383128 9.691597 6.249924 3.932622 6.181296 6.015033 7.649518 3.445809 6.766424 3.445799 6.765196 7.228559 8.634411 8.477988 2.181580 7.788723 2.181569 7.787626 1.096170 8.252605 5.065878 8.097335 4.355473 6.657076 4.355452 6.654857 7.337563 9.680496 2.512990 8.410207 2.512959 8.408415 0.000000 5.383123 9.691545 6.249909 6.181284 3.932614 7.649512 6.015000 6.765746 3.445803 6.765826 3.445788 8.634395 7.228511 8.477952 7.788115 2.181577 7.788178 2.181565 8.252597 1.096168 8.097321 5.065845 6.655886 4.355468 6.656024 4.355458 9.680486 7.337498 8.409218 2.512973 8.409333 2.512952 9.161264 0.000000 6.291430 1.014645 4.884916 6.991015 7.294308 4.085054 4.576332 7.514755 7.932638 7.515051 7.933336 2.682177 3.382732 2.112959 8.476058 9.082302 8.476310 9.082941 8.920601 9.608470 4.780163 5.518353 7.390318 7.709529 7.390877 7.710780 2.493705 3.716858 9.058837 9.712098 9.059264 9.713152 9.787858 10.573135 0.000000 6.291414 1.014641 4.884903 7.294314 6.990972 4.576328 4.085034 7.932862 7.514367 7.933151 7.515319 3.382730 2.682162 2.112953 9.082539 8.475661 9.082782 8.476541 9.608503 8.920526 5.518361 4.780126 7.709905 7.389688 7.710458 7.391382 3.716863 2.493685 9.712454 9.058244 9.712866 9.059696 10.573171 9.787781 1.745409 0.000000 0.3766888 0.2810237 0.1820473 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= 226 227 228 228 228 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11628 NPrTT= 59808 LenC2= 10411 LenP2D= 33765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -803.579550796667 -803.696471813443 -0.116921016776 -803.858570054698 -0.162098241254 -803.846165400344 0.012404654353 -803.894757776359 -0.048592376014 -803.896112153236 -0.001354376877 -803.896162405347 -0.000050252111 -803.896174453725 -0.000012048379 -803.896310526957 -0.000136073232 -803.896310750256 -0.000000223299 -803.896311070515 -0.000000320259 -803.896311241984 -0.000000171469 -803.896311253003 -0.000000011019 -803.896311253938 -0.000000000935 -803.896311254005 -0.000000000067 -803.896311254010 -0.000000000005 -803.896311254 16 8.009481329906e+02 -4.695926722829e+03 1.677637716647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40750247e-02 2.20706691e-04 -6.09364896e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015022007 0.000003182 -0.000028382 0.003592816 -0.000045619 -0.000081935 0.031065195 0.000052678 0.000070383 -0.035269563 -0.059786083 -0.000111333 -0.035215290 0.059745458 -0.000070212 -0.011141414 0.016894138 -0.000003230 -0.011372193 -0.016869941 -0.000039998 0.009128851 0.015656274 -0.026308599 0.009011530 -0.015588493 0.026376018 0.009110720 0.015754005 0.026405394 0.009162311 -0.015713209 -0.026318253 0.005034241 0.009407100 -0.000078880 0.005090026 -0.009188551 -0.000043915 -0.035444957 -0.000239801 0.000257982 0.004639212 0.006987188 -0.012961907 0.004617902 -0.007050710 0.012918339 0.004628012 0.007000614 0.012811964 0.004653198 -0.007027630 -0.012767502 0.006895543 0.011687848 0.000174037 0.006927942 -0.011687763 -0.000133423 0.007273744 0.002176704 -0.000005654 0.007280692 -0.002204357 0.000001309 -0.003689815 -0.004956828 -0.002761142 -0.003668649 0.004919708 0.002690878 -0.003682154 -0.004936669 0.002716225 -0.003664110 0.004925687 -0.002711640 -0.004144514 0.005062708 0.000004052 -0.004164291 -0.005078085 -0.000002706 0.002049716 0.003111617 -0.005677105 0.002041970 -0.003116591 0.005696405 0.002057230 0.003146410 0.005725391 0.002071371 -0.003140296 -0.005725745 0.003492393 0.005749442 0.000008496 0.003458121 -0.005700966 0.000003543 -0.003444434 0.001049780 -0.000014978 -0.003403359 -0.000998946 -0.000013878 0.059786083 0.013342333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.915442356976 -803.915695809445 -0.000253452470 -803.915670814269 0.000024995177 -803.915786736854 -0.000115922585 -803.915802750520 -0.000016013666 -803.915862298586 -0.000059548066 -803.915862766446 -0.000000467860 -803.915862774257 -0.000000007811 -803.915862909154 -0.000000134898 -803.915862920492 -0.000000011337 -803.915862921043 -0.000000000551 -803.915862921231 -0.000000000188 -803.915862921198 0.000000000033 -803.915862921 13 7.995957226898e+02 -4.646807196074e+03 1.653838742853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.000553468 0.000839568 0.000291385 -0.000107500 -0.000128252 0.000003856 -0.000111456 0.000126464 -0.000005598 0.000234359 -0.000314273 0.000004380 0.000235324 0.000316796 0.000004157 -0.000280717 -0.000340224 0.000100565 -0.000279900 0.000341659 -0.000099585 -0.000280373 -0.000342268 -0.000101071 -0.000280494 0.000338828 0.000099757 -0.000075461 -0.000132773 0.000005234 -0.000076201 0.000132207 0.000004868 -0.000106446 -0.000150338 0.000142059 -0.000106456 0.000151497 -0.000141863 -0.000106204 -0.000151318 -0.000142418 -0.000107286 0.000151847 0.000141883 -0.000065055 -0.000211113 -0.000001536 -0.000064389 0.000209643 0.000001388 -0.000262786 -0.000171068 0.000015677 -0.000264741 0.000168135 0.000015050 244.2059999999999 AuxInfo=1/0/N:19,20,15,17,16,18,8,10,9,11,12,13,6,7,14,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s2s12s13;s8;s9;s10;s11;s15s17;s16s18;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000075371 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,8,10,9,11,12,13,6,7,14,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s2s12s13;s8;s9;s10;s11;s15s17;s16s18;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14307.inp" -scrdir="/scratch/" chk=000075371-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003043 0.000871 0.009531 0.002922 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.389517e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.4568677855 232 544 232 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,15,17,16,18,8,10,9,11,12,13,6,7,14,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s2s12s13;s8;s9;s10;s11;s15s17;s16s18;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.713054 0.000000 1.424279 4.288775 0.000000 1.450590 6.581840 2.504224 0.000000 1.450591 6.581816 2.504215 2.482502 0.000000 2.480450 3.756098 1.423927 2.911030 3.811329 0.000000 2.480441 3.756091 1.423921 3.811326 2.911003 2.437944 0.000000 2.485073 7.184223 3.375587 1.416430 3.345589 3.557542 4.655909 0.000000 2.485099 7.182065 3.374535 3.345956 1.416439 4.654982 3.555962 4.438043 0.000000 2.485092 7.182652 3.374836 1.416444 3.345631 3.556521 4.655221 2.449162 3.701116 0.000000 2.485074 7.184735 3.375867 3.345278 1.416440 4.656149 3.558030 3.700153 2.449166 4.437339 0.000000 3.772394 2.464020 2.467454 4.321396 4.971665 1.410385 2.814934 4.888765 5.735245 4.887600 5.736893 0.000000 3.772384 2.464015 2.467447 4.971666 4.321364 2.814932 1.410380 5.736545 4.886964 5.735609 4.889311 2.434292 0.000000 4.306294 1.406760 2.882015 5.207082 5.207064 2.468068 2.468068 5.862193 5.860456 5.860992 5.862672 1.422191 1.422194 0.000000 3.781368 8.264624 4.653354 2.454336 4.601117 4.592662 5.997228 1.415318 5.530380 2.828575 4.957450 5.869922 7.021961 6.996180 0.000000 3.781376 8.262704 4.652569 4.601386 2.454332 5.996491 4.591401 5.530171 1.415311 4.958407 2.828565 7.020874 5.868378 6.994687 6.574877 0.000000 3.781369 8.263248 4.652797 2.454332 4.601138 4.591860 5.996682 2.828566 4.958603 1.415308 5.529409 5.868940 7.021185 6.995162 2.448877 6.101854 0.000000 3.781364 8.265055 4.653551 4.600881 2.454339 5.997409 4.593034 4.957642 2.828580 5.529615 1.415309 7.022239 5.870367 6.996572 6.100869 2.448883 6.574058 0.000000 4.286985 8.756838 5.177365 2.836457 5.116150 5.033234 6.567904 2.452327 5.748569 2.452333 5.747411 6.305635 7.585396 7.501179 1.415082 6.824010 1.415094 6.823007 0.000000 4.286981 8.756789 5.177351 5.116143 2.836453 6.567899 5.033198 5.747936 2.452329 5.748008 2.452321 7.585381 6.305585 7.501144 6.823462 1.415087 6.823515 1.415089 7.302904 0.000000 2.721528 4.625739 2.187740 2.560231 4.167464 1.094724 3.437638 3.029577 5.029131 3.028787 5.029636 2.163562 3.909477 3.448836 3.810600 6.410241 3.809962 6.410641 4.148760 7.001519 0.000000 2.721534 4.625720 2.187748 4.167471 2.560214 3.437648 1.094726 5.029547 3.028169 5.029228 3.030130 3.909481 2.163546 3.448830 6.410579 3.809437 6.410318 3.811035 7.001531 4.148725 4.355705 0.000000 2.697386 7.018933 3.411032 2.173019 3.403844 3.686810 4.509199 1.095115 4.695825 3.437446 3.380688 4.897246 5.541964 5.732850 2.186165 5.680460 3.923619 4.652635 3.448082 5.664076 3.366077 4.834563 0.000000 2.697428 7.015073 3.409206 3.404475 2.173030 4.507512 3.684155 4.696211 1.095116 3.382012 3.437451 5.539600 4.894118 5.729745 5.681142 2.186162 4.654043 3.923635 5.665190 3.448087 4.833804 3.363874 5.142062 0.000000 2.697432 7.016113 3.409737 2.173045 3.403924 3.685092 4.507961 3.437453 3.381536 1.095117 4.695386 4.895213 5.540272 5.730701 3.923630 4.653313 2.186150 5.680127 3.448086 5.664203 3.364842 4.833993 4.334862 2.765953 0.000000 2.697367 7.019888 3.411515 3.403279 2.173018 4.509620 3.687666 3.380192 3.437442 4.694974 1.095115 5.542596 4.898244 5.733734 4.651893 3.923618 5.679425 2.186165 5.663099 3.448083 4.834712 3.366983 2.764236 4.334847 5.141266 0.000000 4.645869 2.706015 3.452566 4.944562 5.937432 2.167251 3.912497 5.375900 6.707448 5.374708 6.708936 1.097674 3.435063 2.185468 6.160752 8.030733 6.159702 8.031992 6.519955 8.619380 2.472613 5.007105 5.436717 6.446960 5.434657 6.449677 0.000000 4.645854 2.706005 3.452557 5.937428 4.944521 3.912494 2.167245 6.708626 5.373983 6.707760 5.376508 3.435061 1.097672 2.185469 8.031740 6.159027 8.031005 6.161272 8.619389 6.519889 5.007100 2.472587 6.449119 5.433428 6.447545 5.437831 4.352298 0.000000 4.662321 8.890738 5.469496 3.446327 5.415553 5.352362 6.766454 2.179727 6.436175 3.924783 5.546067 6.544287 7.742044 7.672898 1.096210 7.399321 3.442840 6.639678 2.180859 7.489502 4.569493 7.176216 2.518740 6.681876 5.019825 5.076434 6.763487 8.737201 0.000000 4.662345 8.887617 5.468332 5.415965 3.446330 6.765312 5.350480 6.436150 2.179726 5.547266 3.924774 7.740318 6.541877 7.670520 7.399580 1.096211 6.641014 3.442839 7.490384 2.180857 7.175700 4.567805 6.681340 2.518745 5.078107 5.019814 8.735579 6.760757 8.267181 0.000000 4.662334 8.888475 5.468665 3.446330 5.415597 5.351149 6.765606 3.924775 5.547288 2.179722 6.435240 6.542732 7.740806 7.671260 3.442835 6.640765 1.096212 7.398519 2.180864 7.489601 4.568552 7.175816 5.019816 5.078734 2.518725 6.680216 6.761794 8.736014 4.349524 7.030606 0.000000 4.662327 8.891491 5.469813 5.415209 3.446339 6.766754 5.352960 5.546101 3.924788 6.435272 2.179732 7.742512 6.545036 7.673566 6.639446 3.442837 7.398269 1.096210 7.488772 2.180856 7.176335 4.570163 5.077090 5.019829 6.680779 2.518763 8.737630 6.764377 7.028852 4.349515 8.265865 0.000000 5.383129 9.691598 6.249924 3.932622 6.181296 6.015034 7.649518 3.445809 6.766424 3.445799 6.765197 7.228559 8.634411 8.477988 2.181580 7.788723 2.181569 7.787626 1.096170 8.252605 5.065878 8.097334 4.355473 6.657076 4.355452 6.654857 7.337563 9.680496 2.512990 8.410208 2.512959 8.408414 0.000000 5.383123 9.691545 6.249910 6.181284 3.932615 7.649512 6.015000 6.765747 3.445803 6.765826 3.445788 8.634395 7.228511 8.477952 7.788115 2.181577 7.788177 2.181564 8.252597 1.096168 8.097321 5.065845 6.655886 4.355468 6.656024 4.355457 9.680486 7.337498 8.409218 2.512974 8.409333 2.512951 9.161264 0.000000 6.291429 1.014644 4.884916 6.991014 7.294307 4.085053 4.576331 7.514755 7.932637 7.515051 7.933336 2.682177 3.382732 2.112959 8.476057 9.082302 8.476309 9.082941 8.920601 9.608470 4.780163 5.518353 7.390317 7.709529 7.390876 7.710780 2.493704 3.716858 9.058837 9.712098 9.059263 9.713151 9.787858 10.573134 0.000000 6.291414 1.014641 4.884903 7.294314 6.990972 4.576329 4.085035 7.932862 7.514367 7.933152 7.515319 3.382731 2.682163 2.112954 9.082539 8.475661 9.082781 8.476541 9.608504 8.920527 5.518362 4.780126 7.709905 7.389689 7.710458 7.391382 3.716864 2.493684 9.712454 9.058244 9.712866 9.059696 10.573172 9.787781 1.745410 0.000000 C18H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,15,17,16,18,8,10,9,11,12,13,6,7,14,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s4;s5;s6;s7;s2s12s13;s8;s9;s10;s11;s15s17;s16s18;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766888 0.2810237 0.1820473 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= 11628 NPrTT= 59808 LenC2= 10411 LenP2D= 33765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -803.625129521671 -803.731350624661 -0.106221102990 -803.847400601877 -0.116049977215 -803.809880248205 0.037520353672 -803.913218000428 -0.103337752223 -803.915604220695 -0.002386220267 -803.915769090560 -0.000164869865 -803.915802504097 -0.000033413537 -803.915862183036 -0.000059678940 -803.915862095896 0.000000087141 -803.915862782915 -0.000000687020 -803.915862907965 -0.000000125050 -803.915862926478 -0.000000018513 -803.915862928483 -0.000000002005 -803.915862928666 -0.000000000183 -803.915862928670 -0.000000000004 -803.915862929 16 7.995957241700e+02 -4.646807182240e+03 1.653838727356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605085. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.80D+02 1.47D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 9.21D+01 2.78D+00. 108 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.83D-01 9.93D-02. 108 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.25D-04 2.62D-03. 84 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.96D-08 2.33D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.22D-12 3.32D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.32D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 535 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.973 0.000 228.869 0.048 0.009 157.770 398.376 0.001 429.907 0.206 0.029 337.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3086.700S 2017-06-10T11:06:14.000+02:00 -14.00405 -13.98667 -9.94175 -9.94173 -9.92528 -9.92334 -9.90926 -9.90925 -9.90903 -9.90903 -9.90883 -9.90883 -9.90633 -9.90632 -9.90631 -9.90630 -9.88228 -9.88226 -9.88053 -9.88051 -0.86132 -0.81644 -0.77732 -0.76637 -0.73458 -0.68348 -0.67724 -0.67506 -0.66573 -0.65318 -0.62407 -0.56037 -0.55324 -0.54635 -0.54319 -0.53298 -0.50920 -0.47854 -0.47038 -0.45345 -0.45312 -0.43649 -0.42368 -0.41509 -0.39818 -0.39488 -0.38849 -0.37687 -0.37665 -0.37303 -0.36159 -0.35283 -0.33185 -0.32722 -0.32532 -0.32119 -0.31496 -0.31161 -0.31129 -0.30244 -0.28082 -0.27326 -0.23347 -0.22945 -0.22651 -0.21861 -0.20329 -0.19899 -0.12903 -0.05032 -0.04445 -0.03734 -0.03187 -0.01320 0.01638 0.07151 0.07949 0.08592 0.09758 0.10353 0.11104 0.12043 0.12256 0.12523 0.13165 0.13269 0.13389 0.13762 0.14341 0.15604 0.16142 0.16921 0.17354 0.18116 0.18517 0.18936 0.20343 0.20404 0.21240 0.22552 0.23518 0.23651 0.25732 0.26436 0.26788 0.27889 0.28216 0.28271 0.28441 0.29544 0.30077 0.30495 0.30709 0.30881 0.31446 0.32151 0.32302 0.32599 0.34677 0.35269 0.35404 0.35436 0.35884 0.36274 0.36783 0.36806 0.37130 0.37715 0.39023 0.39127 0.39691 0.40469 0.41344 0.41539 0.41992 0.42820 0.42907 0.42963 0.44125 0.44502 0.45991 0.46015 0.47377 0.47690 0.47812 0.48052 0.49516 0.51143 0.52520 0.52870 0.53190 0.53478 0.54423 0.54860 0.60156 0.60668 0.60733 0.61134 0.61831 0.62897 0.63099 0.63334 0.64618 0.66307 0.66783 0.67254 0.68303 0.68463 0.69981 0.72140 0.72240 0.73487 0.78474 0.79454 0.82891 0.87489 0.88517 0.89821 0.91020 0.91503 0.92100 0.92443 0.93116 0.93277 0.96375 0.97264 0.99404 1.01236 1.03444 1.03588 1.04032 1.06570 1.07880 1.08994 1.11697 1.12470 1.15318 1.19397 1.19751 1.21660 1.21751 1.26859 1.28409 1.30027 1.32771 1.35594 1.41779 1.43807 1.46544 1.52289 1.54377 1.60314 22.27178 22.34453 22.36549 22.51546 22.55792 22.55887 22.58035 22.58435 22.60449 22.62901 22.66111 22.66200 22.66627 22.67888 22.74192 22.76022 22.78776 22.80139 31.51356 31.62387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.383470 -0.710005 0.340555 0.351455 0.351443 -0.349570 -0.349563 -0.341128 -0.341054 -0.341019 -0.341081 -0.431551 -0.431555 0.511364 -0.221052 -0.221073 -0.221063 -0.221051 -0.237667 -0.237663 0.242279 0.242279 0.242084 0.242147 0.242118 0.242055 0.209785 0.209785 0.226088 0.226095 0.226094 0.226088 0.227978 0.227978 0.295947 0.295947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C C C C C C C C C -0.383470 -0.118111 0.340555 0.351455 0.351443 -0.107290 -0.107283 -0.099044 -0.098907 -0.098902 -0.099025 -0.221766 -0.221770 0.511364 0.005036 0.005022 0.005031 0.005038 -0.009689 -0.009685 0.00000 8.36722033e-02 6.36463403e-06 -8.17218592e-03 2.37973334e+02 1.82478946e-04 2.28868760e+02 4.79655913e-02 8.91227146e-03 1.57770412e+02 -51.0445 -31.3086 -0.0005 -0.0004 0.0002 6.5200 7.8981 15.3779 43.6300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.0153 -31.3074 43.5246 56.0191 57.5325 64.5727 119.4809 204.9452 208.2891 253.7788 263.6767 279.2577 279.9536 297.8656 326.7962 397.5589 406.2324 410.2728 411.4531 461.6620 481.7141 486.4909 508.6904 580.8793 609.1749 615.5780 620.2237 640.7390 685.6728 694.8850 703.5294 705.6052 760.8473 769.6677 798.3943 809.2092 811.6933 842.8764 850.9805 889.8229 897.1341 914.9945 926.7521 931.8267 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