Gaussian 09 GINC-KIMIK2035 CBGUSER 000285862 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:12,14,15,11,13,16,18,8,7,17,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s4;s7;s8s9;s5;s1;s6;s11;s13s14;s9;s2s10;s2s16;s7;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10084.inp" -scrdir="/scratch/" chk=000285862.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285862 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 14 14 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 3 6 12 17 18 4 7 5 8 6 11 13 9 19 10 20 10 16 17 14 21 22 23 24 15 25 15 26 27 18 28 29 30 1.4124 1.4202 1.467 1.3288 1.3908 1.4657 1.3788 1.457 1.3696 1.4398 1.3904 1.3963 1.4222 1.0839 1.4255 1.0892 1.4274 1.434 1.4391 1.4001 1.0882 1.1056 1.105 1.1044 1.3984 1.0843 1.4025 1.088 1.0904 1.3748 1.087 1.0979 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 17 1 1 4 3 3 5 4 4 6 1 1 5 3 3 9 4 4 10 7 7 10 8 8 9 5 5 14 1 1 1 22 22 23 6 6 15 11 11 15 13 13 14 9 9 18 2 2 10 2 2 16 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 12 12 18 4 7 7 5 8 8 6 11 11 5 13 13 9 19 19 10 20 20 10 16 16 9 17 17 14 21 21 22 23 24 23 24 24 15 25 25 15 26 26 14 27 27 18 28 28 10 29 29 16 30 30 109.0989 125.266 125.323 118.1476 108.0896 129.9834 121.9223 106.7354 119.9476 133.317 107.3063 133.0159 119.6778 108.7338 129.7246 121.5368 117.8529 122.2336 119.9134 119.0046 121.2543 119.7411 120.5773 121.5837 117.839 120.6941 121.5786 117.7272 118.729 120.5242 120.7468 111.2584 110.4852 110.5627 108.3835 108.4197 107.6185 117.3456 121.6566 120.9978 121.051 119.5137 119.4353 121.6591 119.0964 119.2445 119.6653 119.0809 121.2538 123.615 116.9699 119.4152 123.0059 114.4261 122.568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 12 3 3 12 12 3 3 3 6 6 6 18 18 17 17 1 1 7 7 1 1 4 4 3 3 8 8 3 3 5 5 4 4 11 11 4 4 6 6 1 1 5 5 3 3 19 19 4 4 20 20 7 7 16 16 7 7 10 10 8 8 9 9 5 5 21 21 6 6 25 25 11 11 26 26 9 9 28 28 1 1 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 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 3 6 6 6 6 12 12 12 12 12 12 17 17 18 18 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 4 7 4 7 5 13 5 13 22 23 24 22 23 24 10 29 16 30 5 8 5 8 9 19 9 19 6 11 6 11 10 20 10 20 1 13 1 13 14 21 14 21 15 25 15 25 10 16 10 16 9 17 9 17 8 17 8 17 18 28 18 28 2 29 2 29 15 26 15 26 14 27 14 27 13 27 13 27 2 30 2 30 1.9 -178.8923 175.7532 -5.0391 -1.8833 178.9146 -175.7322 5.0658 -84.2459 36.191 155.2194 88.6304 -150.9327 -31.9043 -0.0109 -179.9835 -0.0081 -179.9996 -1.1901 178.8876 179.5251 -0.3972 -178.7354 1.3 0.3774 -179.5872 0.0511 -179.8617 179.9586 0.0458 0.1631 -179.8614 -179.7346 0.2409 1.1041 -179.616 -178.9694 0.3106 179.7497 -0.2217 -0.1544 179.8742 178.8451 -1.2019 -0.2683 179.6848 -0.1468 179.8978 179.8187 -0.1367 0.0603 179.9986 -179.9156 0.0228 -0.0734 179.9859 179.8836 -0.0571 179.9974 -0.0194 0.0408 -179.9759 -179.8958 0.0761 0.0443 -179.9838 -0.0262 -179.9851 179.9451 -0.0137 0.0836 -179.9596 -179.8698 0.0871 0.0643 -179.8924 -179.9768 0.0665 -0.0076 179.9832 -179.9905 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7926 LenP2D= 26663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.86D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00495 0.00806 0.01539 0.01658 0.01687 0.01703 0.01712 0.01763 0.01772 0.01807 0.01885 0.01963 0.02003 0.02065 0.02074 0.02087 0.02098 0.02116 0.02131 0.02140 0.02153 0.02180 0.02211 0.02292 0.02396 0.07192 0.07516 0.15356 0.15837 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16128 0.16452 0.22004 0.22361 0.22667 0.22713 0.23527 0.23909 0.24378 0.24688 0.24915 0.24955 0.25018 0.25784 0.32290 0.33086 0.33133 0.33203 0.33908 0.34236 0.34777 0.34925 0.35044 0.35062 0.35186 0.35341 0.35496 0.35628 0.36114 0.36368 0.37863 0.38450 0.39567 0.39917 0.41292 0.41579 0.42212 0.42770 0.43687 0.45221 0.45940 0.46201 0.47647 0.48145 0.48939 0.52851 0.56804 RFO step: Lambda=-4.75152778D-07. 1 2 3 0.00119263 0.00000276 0.00000000 0.00000201 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.65536 2.66961 2.76035 2.54426 2.62696 2.75252 2.64196 2.76019 2.63859 2.71511 2.66839 2.66472 2.69991 2.06922 2.70091 2.07169 2.75228 2.71376 2.71694 2.66904 2.07040 2.09239 2.08482 2.08365 2.67150 2.06872 2.68609 2.06923 2.07066 2.63526 2.07073 2.07610 2.06973 1.90216 2.18792 2.19223 2.03933 1.89321 2.25716 2.13281 1.86088 2.08953 2.33277 1.86491 2.32982 2.08845 1.90335 2.25576 2.12407 2.06327 2.13283 2.08705 2.08500 2.11523 2.08296 2.09706 2.14587 2.04026 2.09866 2.13010 2.05441 2.07742 2.10585 2.09992 1.95401 1.91802 1.91658 1.89678 1.89665 1.88012 2.05298 2.12889 2.10130 2.10461 2.09276 2.08581 2.11883 2.08044 2.08391 2.09439 2.09365 2.09514 2.17685 2.02687 2.07946 2.16112 2.00878 2.11329 0.02147 -3.12225 3.11996 -0.02375 -0.02138 3.12410 -3.11974 0.02574 -1.50886 0.60072 2.66589 1.58260 -2.59100 -0.52583 0.00051 -3.14100 -0.00027 3.14138 -0.01333 3.13102 3.13020 -0.00863 -3.13010 0.01996 0.00911 -3.12401 0.00040 -3.13937 3.13868 -0.00108 0.00235 -3.14095 -3.13559 0.00429 0.01265 -3.13248 -3.13047 0.00759 3.13731 -0.00300 -0.00227 3.14061 3.12939 -0.02007 -0.00788 3.12584 -0.00367 3.13996 3.12968 -0.00987 0.00285 3.14118 -3.13706 0.00127 -0.00226 -3.14073 3.13741 -0.00106 3.14091 -0.00133 0.00130 -3.14094 -3.13824 0.00327 0.00017 -3.14151 -0.00235 -3.14064 3.13797 -0.00032 0.00314 3.14135 -3.13071 0.00750 0.00194 -3.13626 3.14024 0.00204 -0.00066 3.14088 3.14158 -0.00006 0.00000 0.00002 -0.00002 -0.00013 -0.00002 0.00012 -0.00010 0.00001 -0.00010 0.00004 -0.00004 -0.00002 0.00013 0.00001 0.00015 0.00001 -0.00020 0.00006 0.00009 0.00011 0.00001 0.00001 0.00001 0.00000 0.00008 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00006 -0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00003 0.00003 0.00000 -0.00004 -0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00030 -0.00009 0.00003 -0.00032 0.00013 -0.00014 0.00011 -0.00022 0.00010 -0.00006 -0.00003 0.00016 -0.00019 0.00024 -0.00013 -0.00011 0.00005 0.00006 -0.00002 -0.00012 0.00002 0.00004 0.00003 0.00005 -0.00017 -0.00019 -0.00002 -0.00006 0.00001 -0.00014 -0.00003 0.00007 0.00015 0.00005 -0.00008 0.00008 -0.00019 0.00026 -0.00007 0.00013 -0.00012 0.00000 0.00008 0.00002 -0.00010 -0.00015 0.00022 -0.00007 0.00022 -0.00040 0.00018 0.00023 -0.00026 0.00003 -0.00014 0.00033 -0.00019 -0.00011 0.00004 0.00007 0.00015 -0.00019 0.00004 0.00014 -0.00009 -0.00016 -0.00001 -0.00003 0.00015 0.00007 -0.00031 0.00024 -0.00006 0.00017 -0.00011 0.00000 0.00026 -0.00026 0.00019 0.00006 -0.00025 -0.00005 -0.00018 0.00023 -0.00011 0.00000 0.00010 -0.00050 -0.00042 0.00246 0.00254 0.00050 0.00026 -0.00248 -0.00272 -0.00169 -0.00166 -0.00163 0.00178 0.00180 0.00183 0.00001 -0.00003 -0.00002 -0.00002 0.00031 0.00024 0.00023 0.00017 -0.00017 -0.00020 -0.00008 -0.00011 0.00000 -0.00001 0.00007 0.00006 -0.00013 -0.00007 -0.00022 -0.00015 -0.00030 -0.00009 -0.00029 -0.00008 0.00009 0.00005 0.00008 0.00004 0.00027 0.00033 0.00001 0.00006 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00008 -0.00005 0.00001 0.00007 0.00001 0.00007 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00007 0.00002 -0.00003 0.00005 0.00006 0.00000 0.00001 -0.00005 -0.00005 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00003 -0.00026 -0.00019 0.00010 -0.00013 0.00010 0.00031 -0.00022 -0.00014 -0.00014 0.00009 -0.00011 -0.00009 0.00012 0.00021 0.00017 0.00014 -0.00023 -0.00005 0.00002 0.00021 0.00014 0.00000 0.00002 0.00001 0.00007 0.00017 0.00007 0.00001 0.00006 0.00005 0.00014 -0.00002 -0.00008 -0.00004 0.00012 0.00008 0.00024 0.00012 -0.00013 0.00001 -0.00014 0.00009 0.00005 -0.00001 -0.00007 0.00009 0.00012 -0.00020 0.00009 -0.00013 0.00007 0.00005 -0.00017 0.00030 -0.00013 0.00013 -0.00041 0.00028 0.00006 -0.00014 0.00008 -0.00014 0.00006 0.00008 0.00022 -0.00002 0.00003 -0.00015 -0.00013 0.00003 -0.00011 -0.00007 0.00018 0.00004 -0.00009 0.00006 0.00004 -0.00012 0.00008 -0.00031 -0.00008 0.00039 -0.00029 0.00033 -0.00004 0.00001 -0.00001 0.00000 -0.00179 -0.00078 0.00225 0.00326 0.00174 0.00063 -0.00231 -0.00342 -0.00241 -0.00246 -0.00242 0.00229 0.00223 0.00227 -0.00001 0.00014 0.00003 -0.00002 0.00115 0.00088 0.00023 -0.00005 -0.00100 -0.00067 0.00013 0.00047 -0.00010 -0.00016 0.00023 0.00016 -0.00005 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-0.00016 -0.00016 0.00018 -0.00003 -0.00038 0.00041 -0.00003 0.00007 -0.00005 0.00004 0.00014 -0.00018 -0.00012 -0.00002 0.00014 -0.00034 0.00015 0.00019 -0.00010 -0.00001 0.00011 -0.00229 -0.00120 0.00472 0.00581 0.00224 0.00090 -0.00479 -0.00614 -0.00409 -0.00412 -0.00405 0.00406 0.00403 0.00411 0.00000 0.00011 0.00001 -0.00004 0.00146 0.00112 0.00046 0.00013 -0.00117 -0.00087 0.00005 0.00036 -0.00010 -0.00018 0.00030 0.00023 -0.00019 0.00002 -0.00064 -0.00042 -0.00129 -0.00006 -0.00123 0.00000 0.00024 0.00008 0.00016 -0.00001 0.00132 0.00104 -0.00017 -0.00046 -0.00016 0.00012 -0.00046 -0.00018 0.00008 0.00008 -0.00013 -0.00013 0.00009 0.00009 -0.00017 -0.00016 -0.00009 -0.00017 0.00018 0.00010 0.00008 -0.00003 0.00008 -0.00003 -0.00014 0.00000 0.00003 0.00016 0.00020 -0.00012 0.00048 0.00016 -0.00004 0.00028 -0.00018 0.00014 -0.00010 -0.00005 -0.00003 0.00003 2.65539 2.66972 2.76036 2.54416 2.62673 2.75296 2.64160 2.76015 2.63823 2.71531 2.66823 2.66459 2.70019 2.06923 2.70132 2.07170 2.75194 2.71376 2.71702 2.66923 2.07042 2.09241 2.08489 2.08369 2.67163 2.06872 2.68596 2.06923 2.07066 2.63533 2.07072 2.07604 2.06972 1.90226 2.18809 2.19222 2.03965 1.89314 2.25729 2.13275 1.86086 2.08950 2.33282 1.86498 2.32977 2.08844 1.90332 2.25577 2.12409 2.06337 2.13249 2.08729 2.08506 2.11527 2.08286 2.09705 2.14578 2.04035 2.09861 2.13001 2.05456 2.07742 2.10573 2.10004 1.95438 1.91792 1.91646 1.89662 1.89650 1.88029 2.05294 2.12850 2.10171 2.10458 2.09283 2.08577 2.11887 2.08058 2.08373 2.09427 2.09363 2.09528 2.17652 2.02702 2.07965 2.16102 2.00877 2.11340 0.01918 -3.12345 3.12468 -0.01794 -0.01913 3.12500 -3.12453 0.01960 -1.51295 0.59660 2.66184 1.58667 -2.58697 -0.52173 0.00050 -3.14089 -0.00026 3.14133 -0.01187 3.13214 3.13066 -0.00851 -3.13128 0.01909 0.00916 -3.12365 0.00030 -3.13954 3.13898 -0.00086 0.00216 -3.14093 -3.13622 0.00387 0.01136 -3.13254 -3.13170 0.00759 3.13755 -0.00292 -0.00211 3.14060 3.13072 -0.01903 -0.00805 3.12538 -0.00383 3.14008 3.12922 -0.01005 0.00294 3.14127 -3.13719 0.00114 -0.00217 -3.14064 3.13724 -0.00123 3.14082 -0.00150 0.00148 -3.14084 -3.13815 0.00323 0.00026 -3.14154 -0.00249 -3.14064 3.13799 -0.00016 0.00334 3.14123 -3.13023 0.00766 0.00190 -3.13598 3.14006 0.00218 -0.00076 3.14083 3.14156 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000036 0.006759 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011607e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 3 6 12 17 18 4 7 5 8 6 11 13 9 19 10 20 10 16 17 14 21 22 23 24 15 25 15 26 27 18 28 29 30 1.4052 1.4127 1.4607 1.3464 1.3901 1.4566 1.3981 1.4606 1.3963 1.4368 1.4121 1.4101 1.4287 1.095 1.4293 1.0963 1.4564 1.4361 1.4377 1.4124 1.0956 1.1072 1.1032 1.1026 1.4137 1.0947 1.4214 1.095 1.0957 1.3945 1.0958 1.0986 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 6 17 1 1 4 3 3 5 4 4 6 1 1 5 3 3 9 4 4 10 7 7 10 8 8 9 5 5 14 1 1 1 22 22 23 6 6 15 11 11 15 13 13 14 9 9 18 2 2 10 2 2 16 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 12 12 18 4 7 7 5 8 8 6 11 11 5 13 13 9 19 19 10 20 20 10 16 16 9 17 17 14 21 21 22 23 24 23 24 24 15 25 25 15 26 26 14 27 27 18 28 28 10 29 29 16 30 30 108.9856 125.3584 125.6055 116.8451 108.473 129.3256 122.2013 106.6205 119.7212 133.6581 106.8518 133.489 119.6592 109.0541 129.2454 121.7001 118.2169 122.202 119.5793 119.4615 121.1938 119.3447 120.1524 122.9492 116.8983 120.2446 122.0458 117.7093 119.0271 120.6564 120.3165 111.9568 109.8946 109.8122 108.6775 108.6702 107.7228 117.6268 121.9762 120.3955 120.5851 119.9063 119.5083 121.4 119.2005 119.3992 119.9999 119.9574 120.0427 124.7245 116.1313 119.1441 123.8228 115.0946 121.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 6 12 12 3 3 12 12 3 3 3 6 6 6 18 18 17 17 1 1 7 7 1 1 4 4 3 3 8 8 3 3 5 5 4 4 11 11 4 4 6 6 1 1 5 5 3 3 19 19 4 4 20 20 7 7 16 16 7 7 10 10 8 8 9 9 5 5 21 21 6 6 25 25 11 11 26 26 9 9 28 1 1 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 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 3 3 3 3 6 6 6 6 12 12 12 12 12 12 17 17 18 18 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 4 7 4 7 5 13 5 13 22 23 24 22 23 24 10 29 16 30 5 8 5 8 9 19 9 19 6 11 6 11 10 20 10 20 1 13 1 13 14 21 14 21 15 25 15 25 10 16 10 16 9 17 9 17 8 17 8 17 18 28 18 28 2 29 2 29 15 26 15 26 14 27 14 27 13 27 13 27 2 30 2 1.23 -178.8915 178.7608 -1.3608 -1.2248 178.9979 -178.7479 1.4748 -86.4513 34.4189 152.7442 90.6766 -148.4532 -30.128 0.029 -179.966 -0.0153 179.9876 -0.7638 179.3942 179.3473 -0.4947 -179.3418 1.1435 0.522 -178.9927 0.0228 -179.8724 179.8331 -0.0621 0.1348 -179.9632 -179.656 0.246 0.7248 -179.4779 -179.3627 0.4346 179.7547 -0.1721 -0.1299 179.9434 179.3011 -1.15 -0.4515 179.0974 -0.2104 179.9067 179.3174 -0.5656 0.1635 179.9766 -179.7404 0.0727 -0.1296 -179.9507 179.7602 -0.0608 179.9609 -0.0762 0.0744 -179.9627 -179.8077 0.1871 0.0099 -179.9952 -0.1346 -179.9453 179.7924 -0.0183 0.1801 179.9861 -179.3764 0.4297 0.1112 -179.6945 179.9226 0.1169 -0.0378 179.9591 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:12,14,15,11,13,16,18,8,7,17,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s4;s7;s8s9;s5;s1;s6;s11;s13s14;s9;s2s10;s2s16;s7;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466791 0.000000 1.412448 5.054950 0.000000 2.330006 4.848158 1.465705 0.000000 2.324587 6.259776 2.345410 1.456986 0.000000 1.420223 7.087985 2.307545 2.333254 1.439841 0.000000 2.529612 4.265424 1.378815 2.487295 3.662880 3.658866 0.000000 3.618626 3.731071 2.455227 1.369552 2.595445 3.688090 2.878528 0.000000 3.765786 2.843234 2.399193 2.818337 4.242832 4.654194 1.422205 2.479272 0.000000 4.183141 2.440137 2.792532 2.408512 3.832293 4.665463 2.474981 1.425488 1.427403 0.000000 3.632647 7.066551 3.721889 2.611488 1.390369 2.447171 5.002679 3.345118 5.416619 4.740953 0.000000 1.467001 7.388691 2.557305 3.751419 3.742281 2.564836 3.150158 4.968442 4.558430 5.300704 4.974600 0.000000 2.549827 8.471497 3.674306 3.666198 2.475096 1.396343 4.991677 4.982604 6.044189 6.040513 2.858659 3.164798 0.000000 4.177825 8.443272 4.670471 3.821699 2.401023 2.776361 6.028993 4.713123 6.634312 6.083169 1.400129 5.286920 2.445681 0.000000 3.759067 9.051091 4.646872 4.220638 2.791880 2.387346 6.019566 5.371982 6.890387 6.619712 2.439863 4.547695 1.398450 1.402459 0.000000 5.011880 2.430545 3.727559 4.250587 5.676385 6.025121 2.493036 3.768021 1.433981 2.450614 6.841390 5.560859 7.401447 8.068194 8.302472 0.000000 5.622064 1.328816 4.230324 3.736123 5.084805 6.047681 3.767839 2.500345 2.453593 1.439140 5.793881 6.720953 7.401385 7.182871 7.869908 2.766640 0.000000 6.188158 1.390846 4.827244 5.032996 6.489958 7.058474 3.736952 4.206980 2.428515 2.781800 7.504160 6.867164 8.453391 8.818883 9.226094 1.374764 2.333225 0.000000 2.869399 4.899916 2.161086 3.483262 4.504326 4.205074 1.083921 3.962396 2.176022 3.454288 5.882915 2.954748 5.418546 6.787974 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-0.1021 0.1162 0.1583 -5423.3509 -1205.0323 -127.6824 320.9800 0.8317 15.6847 1.6006 3.6748 -4.7290 -1076.2253 -998.9047 -266.6898 2.0478 1.2269 -9.2451 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 0 220.18459999999993 AuxInfo=1/0/N:12,14,15,11,13,16,18,8,7,17,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s4;s7;s8s9;s5;s1;s6;s11;s13s14;s9;s2s10;s2s16;s7;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.517334 0.000000 1.405158 5.112985 0.000000 2.322304 4.906803 1.456569 0.000000 2.320623 6.321472 2.339249 1.460627 0.000000 1.412699 7.139518 2.293859 2.326909 1.436775 0.000000 2.533568 4.316220 1.398064 2.499305 3.678427 3.661902 0.000000 3.634248 3.762039 2.467350 1.396282 2.626579 3.709594 2.894009 0.000000 3.780058 2.887696 2.425837 2.849926 4.277282 4.672642 1.428729 2.502206 0.000000 4.207169 2.466800 2.821462 2.440382 3.866840 4.690933 2.500589 1.429261 1.456446 0.000000 3.648054 7.148737 3.738216 2.639352 1.412051 2.462940 5.041789 3.396380 5.476595 4.795846 0.000000 1.460713 7.427585 2.546314 3.738098 3.734236 2.555817 3.138485 4.975199 4.554818 5.314216 4.984572 0.000000 2.550421 8.538387 3.672594 3.676102 2.486354 1.410108 5.003476 5.021748 6.074513 6.081554 2.876634 3.156806 0.000000 4.204113 8.537112 4.696245 3.858974 2.433964 2.808387 6.076052 4.775992 6.702548 6.149591 1.412395 5.306785 2.472419 0.000000 3.776796 9.141489 4.664529 4.251776 2.820820 2.415726 6.054656 5.432836 6.947045 6.682780 2.461358 4.555976 1.413699 1.421415 0.000000 5.038951 2.456675 3.765704 4.283417 5.713203 6.050667 2.517020 3.783351 1.436059 2.464947 6.901707 5.574835 7.438117 8.138272 8.363240 0.000000 5.644783 1.346363 4.257900 3.770166 5.122956 6.074270 3.791038 2.508098 2.477034 1.437744 5.854343 6.732281 7.444898 7.254826 7.937877 2.774673 0.000000 6.227660 1.390126 4.875626 5.074877 6.535440 7.095258 3.776533 4.222658 2.451442 2.793715 7.570758 6.896801 8.503320 8.896816 9.298735 1.394522 2.331418 0.000000 2.876620 4.960660 2.187506 3.502372 4.523878 4.209475 1.094985 3.988901 2.187409 3.490800 5.925564 2.940279 5.425838 6.835725 6.621884 2.761923 4.662703 4.146949 0.000000 4.498755 4.087281 3.473887 2.176486 2.974818 4.287573 3.990200 1.096290 3.491645 2.186408 3.280412 5.905139 5.461142 4.690282 5.600727 4.650210 2.742021 4.840629 5.085032 0.000000 4.505044 6.875357 4.309345 2.978223 2.184467 3.462930 5.477345 3.276081 5.639960 4.701795 1.095608 5.908981 3.972215 2.181153 3.454769 7.012501 5.537371 7.489225 6.458950 2.810581 0.000000 2.137561 7.746116 3.073566 4.252391 4.261240 3.110717 3.519782 5.440091 4.902456 5.717566 5.472096 1.107245 3.591049 5.750297 4.958433 5.833176 7.105357 7.161425 3.207601 6.370304 6.390366 0.000000 2.108933 7.131707 2.728878 4.091648 4.387438 3.390364 2.863278 5.160730 4.263707 5.239302 5.712732 1.103242 4.126392 6.169149 5.503315 5.085807 6.595801 6.448942 2.378023 6.169940 6.557568 1.795973 0.000000 2.107427 8.374747 3.393029 4.392301 4.074312 2.719092 4.131029 5.708966 5.526582 6.192720 5.148023 1.102620 2.842565 5.202253 4.232806 6.576873 7.620895 7.886809 3.957075 6.556166 6.157127 1.795386 1.781438 0.000000 2.888381 9.260451 4.213868 4.520401 3.487224 2.195852 5.420835 5.905335 6.636658 6.841046 3.971230 2.956776 1.094719 3.462487 2.182435 7.925548 8.245651 9.087905 5.638857 6.442703 5.066767 3.290799 3.945799 2.344538 0.000000 5.298285 9.273191 5.740011 4.791831 3.428903 3.903218 7.103620 5.547498 7.639837 6.960798 2.176246 6.390198 3.455343 1.094992 2.180063 9.069583 7.956209 9.742926 7.898859 5.279018 2.511378 6.812770 7.257448 6.239494 4.354242 0.000000 4.699903 10.237190 5.695692 5.345507 3.916448 3.411293 7.072825 6.525088 8.015950 7.778134 3.447119 5.275518 2.170406 2.179498 1.095744 9.423886 9.031328 10.383090 7.573297 6.659635 4.350696 5.614035 6.247195 4.781776 2.502207 2.498646 0.000000 5.256717 3.435982 4.155785 4.962539 6.321990 6.433405 2.771578 4.689698 2.198768 3.469239 7.601246 5.504655 7.767427 8.753707 8.820151 1.095781 3.869450 2.162289 2.564589 5.630347 7.828686 5.690540 4.865100 6.508364 8.117043 9.737731 9.844020 0.000000 6.244009 2.079083 4.916672 4.130334 5.317947 6.451774 4.686250 2.742743 3.475677 2.193758 5.795897 7.453137 7.756809 7.207185 8.062594 3.872990 1.098622 3.316566 5.633304 2.518346 5.282675 7.848058 7.418219 8.282094 8.647428 7.779692 9.138072 4.967311 0.000000 7.189260 2.103209 5.872964 6.155679 7.615971 8.125384 4.683533 5.316330 3.454176 3.887922 8.665212 7.742096 9.528557 9.987192 10.363478 2.172862 3.297632 1.095252 4.878984 5.905580 8.579251 7.963539 7.207869 8.741412 10.068949 10.837851 11.443435 2.508591 4.175153 0.000000 1.0924897 0.2543700 0.2066083 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= 198 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7915 LenP2D= 26589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.05D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -725.231444322033 -725.286384178804 -0.054939856770 -725.386753536783 -0.100369357979 -725.109906931678 0.276846605105 -725.427677414097 -0.317770482419 -725.451681053256 -0.024003639159 -725.452529885324 -0.000848832068 -725.452566294098 -0.000036408774 -725.452568754669 -0.000002460571 -725.452670146190 -0.000101391521 -725.452670157594 -0.000000011404 -725.452670398108 -0.000000240513 -725.452670520007 -0.000000121900 -725.452670534108 -0.000000014100 -725.452670534687 -0.000000000579 -725.452670534749 -0.000000000063 -725.452670534753 -0.000000000003 -725.452670535 17 7.222799142587e+02 -4.020727356358e+03 1.405087114829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62989202e+00 -1.32312962e+00 2.34959124e-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 7 7 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 0.000584962 0.000346829 0.000976663 -0.016650947 0.000496279 0.000057359 0.020567947 0.008768986 -0.001426506 0.016821942 -0.018381731 -0.000075805 -0.007253796 -0.015282749 0.000003090 -0.017254353 -0.000912704 -0.001142561 -0.004461077 -0.002755325 -0.000038191 -0.013190422 0.008729082 0.000101190 -0.004308947 -0.014234638 0.000107018 -0.001690113 0.018056531 0.000010403 -0.000412739 0.009117823 0.000095915 -0.000849320 0.001980281 -0.000300674 -0.002005562 -0.007908613 -0.000148924 0.004387315 0.011464859 0.000016107 0.012176998 -0.001227592 0.000052998 0.009407378 -0.005233963 -0.000028547 0.010631555 0.000054961 0.000013169 -0.011572182 0.010890085 0.000060187 -0.001671415 -0.007285554 0.000180116 -0.000447535 0.004741536 0.000062632 -0.001395176 0.004920961 0.000065623 0.000156642 -0.000970570 0.001166654 0.000426490 0.001671565 -0.000028403 -0.000982904 0.001701428 -0.000070883 0.003852758 -0.005967544 0.000189175 0.003084088 0.003830080 0.000071896 0.003708096 -0.000191935 0.000053026 -0.002144798 -0.005575783 -0.000006869 -0.000022478 0.000494352 -0.000005587 0.000507591 -0.001336937 -0.000010271 0.020567947 0.006660426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.456742805159 -725.456765575203 -0.000022770044 -725.456765237017 0.000000338187 -725.456765691022 -0.000000454005 -725.456765714928 -0.000000023906 -725.456765719740 -0.000000004812 -725.456765719817 -0.000000000077 -725.456765719894 -0.000000000078 -725.456765719867 0.000000000028 -725.456765720 9 7.218015040884e+02 -4.006845171863e+03 1.398407766134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.056509 -13.989159 -9.956378 -9.952815 -9.950907 -9.931420 -9.928746 -9.925771 -9.923538 -9.920405 -9.918467 -9.918222 -9.915599 -9.914568 -9.914477 -9.914377 -9.908826 -9.907467 -0.916446 -0.854590 -0.785789 -0.780147 -0.734165 -0.709381 -0.694630 -0.683870 -0.659599 -0.642908 -0.595375 -0.573718 -0.555043 -0.540168 -0.533343 -0.496582 -0.477642 -0.465604 -0.447279 -0.429900 -0.426232 -0.416832 -0.412513 -0.404772 -0.398375 -0.385358 -0.375436 -0.372745 -0.368642 -0.355175 -0.351894 -0.343895 -0.323872 -0.314003 -0.311059 -0.301539 -0.285568 -0.272144 -0.247381 -0.226338 -0.204253 -0.194271 -0.180957 -0.086531 -0.056231 -0.028282 -0.025062 -0.008081 0.052288 0.064721 0.075715 0.091613 0.099079 0.101366 0.104335 0.111952 0.122514 0.125014 0.131552 0.133628 0.139971 0.144508 0.153498 0.159378 0.169774 0.184328 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0.23929 1.17421 0.81441 0.73292 0.71446 0.96484 0.77541 0.96143 0.20383 0.09079 0.21504 1.17431 0.81412 0.74456 0.53806 0.90391 0.93576 0.79851 0.05868 0.14355 0.26468 1.17439 0.81416 0.75138 0.52893 0.91348 0.92334 0.77360 0.03139 0.08691 0.25645 1.17443 0.81414 0.75544 0.54000 0.93781 0.90659 0.75233 0.13060 -0.03566 0.24685 1.17435 0.81401 0.75039 0.54173 0.91407 0.94082 0.76990 -0.00292 0.19085 0.25944 1.17441 0.81401 0.76276 0.55269 0.88107 0.95703 0.74503 0.20551 0.20474 0.22771 1.17442 0.81417 0.76460 0.50576 0.96322 0.85878 0.75921 0.18087 0.10464 0.23471 0.51437 0.24408 0.51409 0.24212 0.51571 0.24731 0.50949 0.24728 0.51099 0.24971 0.51113 0.25099 0.51538 0.25076 0.51558 0.25779 0.51572 0.25905 0.51468 0.25224 0.51738 0.23065 0.51696 0.24496 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 N N 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 -0.249651 -0.004503 0.257121 0.203477 0.191032 0.243717 -0.592635 -0.596119 0.477725 0.347076 -0.390818 -0.647344 -0.376146 -0.254036 -0.222518 -0.352635 -0.524938 -0.360386 0.241552 0.243786 0.236982 0.243236 0.239301 0.237875 0.233854 0.226628 0.225236 0.233080 0.251974 0.238079 0.00000 1.66284098e+00 -1.33281340e+00 1.22563099e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2265 -3.3877 0.0312 5.4167 -111.8986 -85.9852 -111.1424 6.2356 0.0487 -0.0123 -8.8898 17.0235 -8.1336 6.2356 0.0487 -0.0123 126.2420 -6.1405 1.3083 22.8383 -60.0301 0.3127 -5.6958 -0.5001 -0.2291 0.2335 -5513.1881 -1210.5381 -128.8920 331.3092 -0.9972 15.5063 1.6764 1.7351 -2.2978 -1089.2380 -1019.1708 -268.1577 1.5993 0.1925 -11.0679 0 -725.4567657 6.217E-9 8.996E-5 -6.6093816,12.6565461,-6.0471645,4.635997,0.0362275,-0.009122 C01 [X(C16H12N2)] 1.662841 -1.3328134 0.0122563 @ -0.000025151 0.000032978 0.000283967 0.000170035 -0.000020320 0.000000773 -0.000125609 -0.000231320 -0.000160199 -0.000071865 0.000196149 0.000031515 0.000003566 0.000043462 0.000001806 0.000105238 -0.000062858 -0.000160208 0.000160195 -0.000011678 0.000007225 0.000240710 -0.000026265 0.000011725 -0.000026008 0.000350982 -0.000008394 -0.000100378 -0.000309501 -0.000001524 -0.000117523 -0.000033116 0.000020890 0.000009922 0.000023330 -0.000053706 -0.000029047 -0.000029569 0.000009555 0.000130652 -0.000042680 -0.000005494 -0.000002834 0.000097760 -0.000003322 -0.000079896 -0.000042601 0.000013686 -0.000216774 0.000079510 -0.000005064 -0.000031507 -0.000014596 -0.000005779 0.000011218 -0.000012896 0.000003742 -0.000019388 0.000008028 -0.000004189 -0.000009697 0.000004828 -0.000006166 0.000003902 -0.000030719 0.000005523 -0.000021608 0.000010984 0.000004843 0.000009963 0.000018691 0.000007562 -0.000029311 -0.000025140 0.000004875 0.000004693 0.000003595 0.000000119 0.000009540 0.000009558 0.000007682 0.000038550 -0.000009921 0.000000953 0.000012975 -0.000012037 -0.000001051 -0.000004562 0.000035364 -0.000001345 220.18459999999993 AuxInfo=1/0/N:12,14,15,11,13,16,18,8,7,17,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s4;s7;s8s9;s5;s1;s6;s11;s13s14;s9;s2s10;s2s16;s7;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000285862 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:12,14,15,11,13,16,18,8,7,17,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s4;s7;s8s9;s5;s1;s6;s11;s13s14;s9;s2s10;s2s16;s7;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10557.inp" -scrdir="/scratch/" chk=000285862-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 000285862 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 14 14 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 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 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 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 (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| 0.000384 0.000092 0.051271 0.008780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.588165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.1791509982 204 480 204 61 61 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 30 30 30 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 0 220.18459999999993 AuxInfo=1/0/N:12,14,15,11,13,16,18,8,7,17,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s4;s7;s8s9;s5;s1;s6;s11;s13s14;s9;s2s10;s2s16;s7;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.517334 0.000000 1.405159 5.112984 0.000000 2.322305 4.906803 1.456569 0.000000 2.320624 6.321472 2.339249 1.460627 0.000000 1.412699 7.139518 2.293860 2.326909 1.436775 0.000000 2.533568 4.316219 1.398064 2.499305 3.678427 3.661903 0.000000 3.634249 3.762038 2.467349 1.396283 2.626579 3.709595 2.894009 0.000000 3.780058 2.887696 2.425837 2.849926 4.277282 4.672642 1.428729 2.502205 0.000000 4.207169 2.466800 2.821461 2.440382 3.866840 4.690934 2.500589 1.429260 1.456446 0.000000 3.648055 7.148736 3.738216 2.639352 1.412051 2.462941 5.041790 3.396381 5.476594 4.795846 0.000000 1.460713 7.427584 2.546314 3.738098 3.734235 2.555817 3.138485 4.975199 4.554818 5.314216 4.984572 0.000000 2.550421 8.538387 3.672595 3.676103 2.486354 1.410108 5.003477 5.021749 6.074513 6.081554 2.876635 3.156806 0.000000 4.204112 8.537111 4.696245 3.858974 2.433964 2.808386 6.076052 4.775992 6.702547 6.149591 1.412395 5.306784 2.472419 0.000000 3.776796 9.141488 4.664529 4.251775 2.820820 2.415726 6.054656 5.432836 6.947045 6.682779 2.461358 4.555975 1.413699 1.421414 0.000000 5.038951 2.456674 3.765704 4.283417 5.713203 6.050668 2.517021 3.783350 1.436059 2.464947 6.901707 5.574836 7.438118 8.138272 8.363240 0.000000 5.644783 1.346362 4.257900 3.770166 5.122957 6.074271 3.791038 2.508098 2.477034 1.437745 5.854343 6.732281 7.444899 7.254826 7.937877 2.774673 0.000000 6.227660 1.390126 4.875625 5.074876 6.535440 7.095258 3.776533 4.222657 2.451441 2.793715 7.570758 6.896801 8.503320 8.896816 9.298734 1.394521 2.331417 0.000000 2.876620 4.960660 2.187506 3.502373 4.523879 4.209476 1.094985 3.988901 2.187409 3.490800 5.925564 2.940280 5.425839 6.835725 6.621884 2.761923 4.662703 4.146948 0.000000 4.498756 4.087281 3.473887 2.176486 2.974819 4.287574 3.990201 1.096291 3.491645 2.186408 3.280412 5.905139 5.461143 4.690281 5.600727 4.650211 2.742022 4.840629 5.085033 0.000000 4.505044 6.875357 4.309345 2.978223 2.184467 3.462931 5.477345 3.276082 5.639960 4.701795 1.095608 5.908981 3.972216 2.181153 3.454769 7.012501 5.537371 7.489225 6.458950 2.810581 0.000000 2.137560 7.746115 3.073566 4.252391 4.261240 3.110717 3.519782 5.440090 4.902456 5.717565 5.472096 1.107245 3.591048 5.750296 4.958433 5.833176 7.105357 7.161424 3.207600 6.370303 6.390365 0.000000 2.108932 7.131707 2.728879 4.091648 4.387438 3.390364 2.863278 5.160730 4.263707 5.239302 5.712732 1.103242 4.126391 6.169148 5.503315 5.085807 6.595801 6.448942 2.378024 6.169940 6.557567 1.795972 0.000000 2.107427 8.374747 3.393029 4.392301 4.074311 2.719092 4.131029 5.708966 5.526581 6.192720 5.148023 1.102620 2.842564 5.202252 4.232806 6.576874 7.620895 7.886808 3.957075 6.556166 6.157127 1.795386 1.781438 0.000000 2.888381 9.260450 4.213868 4.520401 3.487224 2.195852 5.420835 5.905335 6.636657 6.841045 3.971231 2.956776 1.094718 3.462487 2.182435 7.925548 8.245651 9.087904 5.638857 6.442703 5.066767 3.290799 3.945798 2.344537 0.000000 5.298286 9.273191 5.740010 4.791830 3.428902 3.903218 7.103620 5.547498 7.639837 6.960797 2.176246 6.390198 3.455343 1.094992 2.180062 9.069583 7.956210 9.742926 7.898859 5.279018 2.511378 6.812769 7.257448 6.239493 4.354242 0.000000 4.699903 10.237189 5.695692 5.345506 3.916447 3.411292 7.072825 6.525088 8.015950 7.778134 3.447119 5.275518 2.170406 2.179497 1.095744 9.423886 9.031328 10.383089 7.573297 6.659635 4.350696 5.614035 6.247194 4.781776 2.502207 2.498646 0.000000 5.256717 3.435981 4.155785 4.962539 6.321990 6.433405 2.771578 4.689697 2.198767 3.469239 7.601245 5.504655 7.767427 8.753706 8.820151 1.095781 3.869449 2.162288 2.564589 5.630347 7.828686 5.690540 4.865101 6.508364 8.117043 9.737731 9.844019 0.000000 6.244010 2.079083 4.916672 4.130334 5.317948 6.451775 4.686250 2.742742 3.475677 2.193759 5.795897 7.453137 7.756810 7.207185 8.062594 3.872990 1.098623 3.316566 5.633304 2.518346 5.282675 7.848057 7.418219 8.282094 8.647428 7.779691 9.138072 4.967311 0.000000 7.189261 2.103209 5.872964 6.155679 7.615972 8.125385 4.683533 5.316330 3.454177 3.887923 8.665213 7.742096 9.528558 9.987192 10.363479 2.172862 3.297632 1.095252 4.878985 5.905581 8.579252 7.963539 7.207870 8.741412 10.068949 10.837851 11.443436 2.508591 4.175153 0.000000 C16H12N2 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 0 220.18459999999993 AuxInfo=1/0/N:12,14,15,11,13,16,18,8,7,17,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s4;s7;s8s9;s5;s1;s6;s11;s13s14;s9;s2s10;s2s16;s7;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0924898 0.2543700 0.2066083 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= 8778 NPrTT= 45564 LenC2= 7915 LenP2D= 26589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.05D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -725.251233310957 -725.303410161568 -0.052176850611 -725.393979440028 -0.090569278460 -725.138536462333 0.255442977695 -725.433904664563 -0.295368202231 -725.455731730667 -0.021827066104 -725.456604511827 -0.000872781160 -725.456651215037 -0.000046703210 -725.456652971262 -0.000001756225 -725.456764818665 -0.000111847402 -725.456764631509 0.000000187156 -725.456765104481 -0.000000472972 -725.456765226489 -0.000000122008 -725.456765246761 -0.000000020273 -725.456765247793 -0.000000001032 -725.456765247842 -0.000000000049 -725.456765247876 -0.000000000033 -725.456765248 17 7.218015056998e+02 -4.006845214274e+03 1.398407792328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.38D-15 1.08D-09 XBig12= 1.17D+03 2.18D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.38D-15 1.08D-09 XBig12= 1.77D+02 2.01D+00. 90 vectors produced by pass 2 Test12= 9.38D-15 1.08D-09 XBig12= 1.62D+00 1.06D-01. 90 vectors produced by pass 3 Test12= 9.38D-15 1.08D-09 XBig12= 1.70D-03 3.69D-03. 73 vectors produced by pass 4 Test12= 9.38D-15 1.08D-09 XBig12= 3.65D-07 7.38D-05. 15 vectors produced by pass 5 Test12= 9.38D-15 1.08D-09 XBig12= 1.96D-11 4.30D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.08D-09 XBig12= 3.45D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.071 6.727 193.122 -0.322 0.967 75.021 725.203 -4.711 437.291 -0.356 1.585 115.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1995.400S 2018-03-28T12:57:56.000+02:00 -14.05651 -13.98916 -9.95638 -9.95281 -9.95091 -9.93142 -9.92875 -9.92577 -9.92354 -9.92040 -9.91847 -9.91822 -9.91560 -9.91457 -9.91448 -9.91438 -9.90883 -9.90747 -0.91645 -0.85459 -0.78579 -0.78015 -0.73416 -0.70938 -0.69463 -0.68387 -0.65960 -0.64291 -0.59538 -0.57372 -0.55504 -0.54017 -0.53334 -0.49658 -0.47764 -0.46560 -0.44728 -0.42990 -0.42623 -0.41683 -0.41251 -0.40477 -0.39837 -0.38536 -0.37544 -0.37274 -0.36864 -0.35518 -0.35189 -0.34389 -0.32387 -0.31400 -0.31106 -0.30154 -0.28557 -0.27214 -0.24738 -0.22634 -0.20425 -0.19427 -0.18096 -0.08653 -0.05623 -0.02828 -0.02506 -0.00808 0.05229 0.06472 0.07572 0.09161 0.09908 0.10137 0.10434 0.11195 0.12251 0.12501 0.13155 0.13363 0.13997 0.14451 0.15350 0.15938 0.16978 0.18433 0.19275 0.20443 0.20650 0.21381 0.22127 0.22373 0.23360 0.25065 0.25227 0.25567 0.26060 0.26777 0.27077 0.27649 0.28961 0.29823 0.29882 0.30728 0.31121 0.32128 0.32279 0.33534 0.33756 0.34835 0.34907 0.35413 0.36161 0.36569 0.36732 0.37551 0.38453 0.38742 0.39026 0.40249 0.40447 0.40931 0.41556 0.42044 0.42740 0.43128 0.43536 0.44484 0.44960 0.46341 0.48934 0.49401 0.49652 0.51023 0.51980 0.53677 0.55054 0.55520 0.55975 0.59399 0.60112 0.61057 0.62104 0.63256 0.64234 0.65127 0.66450 0.67774 0.69289 0.70240 0.71563 0.75369 0.78848 0.80212 0.82381 0.84500 0.87257 0.89216 0.91756 0.92713 0.94404 0.95227 0.96737 0.97604 0.98715 0.99781 1.01061 1.01810 1.04802 1.05798 1.09226 1.09665 1.13091 1.14931 1.15584 1.16592 1.18619 1.19529 1.22210 1.24452 1.26018 1.28417 1.34231 1.38196 1.40705 1.45772 1.49199 1.52750 22.25798 22.43264 22.49173 22.51980 22.54463 22.57379 22.58684 22.61710 22.63622 22.67170 22.67942 22.70745 22.73554 22.75876 22.77302 22.81406 31.52971 31.53961 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 N N 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 -0.249662 -0.004515 0.257105 0.203511 0.191042 0.243721 -0.592638 -0.596126 0.477718 0.347067 -0.390821 -0.647345 -0.376153 -0.254037 -0.222515 -0.352645 -0.524924 -0.360367 0.241551 0.243787 0.236979 0.243236 0.239300 0.237877 0.233856 0.226628 0.225234 0.233081 0.251974 0.238078 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 C C C C C C C C C C C C C C C C -0.249662 -0.004515 0.257105 0.203511 0.191042 0.243721 -0.351087 -0.352339 0.477718 0.347067 -0.153842 0.073069 -0.142297 -0.027409 0.002719 -0.119564 -0.272950 -0.122289 0.00000 -1.67474529e+00 1.31779500e+00 1.23454483e-02 3.55070895e+02 6.72658202e+00 1.93122372e+02 -3.21636376e-01 9.67137000e-01 7.50208141e+01 -7.8058 -5.2002 0.0000 0.0002 0.0007 1.5164 41.9121 67.2307 91.8704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5557 67.2281 91.8695 126.3625 152.3667 170.7146 226.0220 255.5142 313.3054 317.9964 343.0346 346.6525 409.3480 451.5357 469.9168 525.4721 533.2554 569.5815 574.6377 582.0914 600.4080 632.7288 675.3450 720.8547 724.3321 753.9235 765.8799 769.4889 784.7172 814.9705 835.9068 854.1471 875.1752 892.3335 901.4840 936.6610 940.8511 963.0078 963.9473 975.4030 1017.9696 1021.0025 1047.1879 1116.1273 1116.6471 1129.4711 1166.9195 1178.6233 1204.7415 1222.7200 1242.1504 1257.8192 1265.3907 1318.0228 1345.9476 1354.2159 1375.3013 1403.6134 1419.7556 1423.9008 1436.4815 1457.9463 1464.1234 1476.5139 1479.5805 1488.8420 1491.6654 1572.6692 1586.0841 1596.4422 1618.8297 1648.5408 2974.6471 3064.1007 3098.8925 3099.3018 3127.5335 3129.4686 3132.0768 3137.4332 3141.5988 3150.8997 3154.3821 3167.5401 1.0760 5.4589 3.7544 3.1917 5.0155 5.5015 4.3497 2.7722 4.0892 4.5091 5.8294 6.0122 3.3772 2.7575 2.9086 7.3450 5.3840 4.0208 5.7598 4.2896 4.8079 6.9034 6.2311 3.4418 5.6863 1.5767 4.8130 3.3119 2.1595 1.4528 4.7731 1.4701 1.6436 1.4284 4.1878 1.4025 1.6483 4.8962 1.4386 1.3173 2.2082 2.3342 4.7055 1.3200 1.6900 1.5852 1.2506 1.5505 1.7645 1.6960 1.8313 3.0224 2.0753 1.8287 2.8903 1.7311 4.8700 5.4266 2.1340 3.1893 1.8563 2.8654 2.1799 1.1506 2.9236 1.2715 2.9288 7.6798 6.5827 7.0612 7.6212 7.8115 1.0389 1.0957 1.1004 1.0908 1.0870 1.0854 1.0916 1.0896 1.0918 1.0949 1.0983 1.1002 0.0011 0.0145 0.0187 0.0300 0.0686 0.0945 0.1309 0.1066 0.2365 0.2686 0.4042 0.4257 0.3334 0.3312 0.3784 1.1949 0.9020 0.7686 1.1206 0.8563 1.0212 1.6284 1.6744 1.0537 1.7577 0.5280 1.6634 1.1554 0.7835 0.5685 1.9650 0.6319 0.7417 0.6701 2.0052 0.7250 0.8597 2.6753 0.7876 0.7384 1.3482 1.4336 3.0402 0.9689 1.2415 1.1915 1.0033 1.2691 1.5089 1.4939 1.6647 2.8173 1.9578 1.8717 3.0850 1.8704 5.4272 6.2990 2.5344 3.8098 2.2568 3.5886 2.7533 1.4779 3.7709 1.6605 3.8396 11.1911 9.7567 10.6032 11.7673 12.5079 5.4160 6.0611 6.2263 6.1736 6.2646 6.2629 6.3090 6.3190 6.3491 6.4044 6.4387 6.5036 0.1074 0.2529 0.0137 3.0426 0.0485 1.9987 1.5484 0.3627 0.0315 0.2115 0.0555 0.2371 1.6068 0.0048 21.2388 0.2769 2.9380 1.2682 8.6449 6.6858 3.6566 8.6635 3.7318 16.9940 1.9846 77.5590 1.7298 5.5293 4.6558 4.1255 22.2787 0.0971 51.1969 29.0481 2.1296 4.8363 9.9293 1.7660 2.3483 0.0101 13.4744 4.2791 2.5838 7.8372 39.9620 12.4017 4.4701 0.9270 6.3245 7.2486 14.9935 75.4358 10.8876 51.9071 5.9309 36.6197 11.5521 12.2504 7.6579 1.6822 11.2879 80.7189 17.0332 49.0401 44.2929 50.3352 45.8367 8.4587 2.5290 1.7277 120.7183 41.6147 71.6647 23.8106 9.3075 19.4548 1.4404 0.2059 10.2801 3.5668 6.0290 28.4200 51.2974 33.8606 7 7 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