Gaussian 09 GINC-KIMIK2019 CBGUSER 000234232 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12649999999996 0 1 AuxInfo=1/0/N:13,10,8,9,6,7,11,12,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,10.3,12.2,14.1/rA:33O1N2NNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s5;s2s11;s12;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27704.inp" -scrdir="/scratch/" chk=000234232.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 000234232 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 3 12 14 31 14 32 33 6 7 11 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 26 27 13 28 29 30 1.2095 1.3823 1.3034 1.4391 1.0288 1.4263 1.016 1.0086 1.543 1.5411 1.5443 1.1168 1.5351 1.1068 1.1047 1.5339 1.1061 1.1072 1.5353 1.1059 1.1067 1.5353 1.1064 1.1061 1.1053 1.1071 1.5099 1.1082 1.1141 1.5001 1.0981 1.0995 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 2 2 14 14 14 32 6 6 6 7 7 11 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 5 12 12 26 2 2 11 12 12 12 28 28 29 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 12 14 31 31 32 33 33 7 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 13 13 28 29 30 29 30 30 3 4 4 121.3371 114.6695 119.6679 117.6887 114.5464 120.1578 112.6542 110.2907 109.8031 108.3707 110.8418 108.523 108.9537 110.8733 109.8724 110.2985 109.6442 109.858 106.1851 111.0685 110.0658 109.9507 110.2514 109.9714 105.3832 111.3082 109.7845 109.8533 109.9045 109.7573 106.0992 111.2835 109.9214 109.7298 109.8188 109.8905 106.0627 111.2113 110.0064 109.6882 110.0349 109.6263 106.1457 111.9745 110.4931 109.5406 108.9603 110.3308 105.3324 115.5348 126.9974 117.4666 111.934 111.3492 112.1068 108.2404 106.4737 106.4312 126.7838 121.1045 112.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 3 3 2 2 31 31 32 32 33 33 7 7 7 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 6 7 7 7 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 26 26 27 27 2 2 2 11 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 3 3 12 12 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 31 11 13 1 4 1 4 1 3 1 3 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 12 26 27 12 26 27 12 26 27 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 2 13 2 13 2 13 28 29 30 28 29 30 -166.635 -18.4098 -176.5323 3.8608 -3.099 176.4965 -151.9863 27.6093 -11.9962 168.3822 -151.0287 29.3497 56.7377 -64.6217 178.6532 179.17 57.8106 -58.9144 -61.9264 176.7142 59.9892 -56.7246 -179.1108 65.2286 -178.5443 59.0695 -56.5911 61.8463 -60.5399 -176.2005 168.7081 47.0502 -68.5561 -69.187 169.155 53.5488 50.1639 -71.4941 172.8997 -56.2397 -178.155 65.5366 65.2538 -56.6615 -172.9699 -178.4124 59.6723 -56.6361 56.0949 -65.7892 177.9388 178.3734 56.4893 -59.7827 -65.8462 172.2696 55.9977 55.2347 177.4021 -66.2004 177.0804 -60.7522 55.6452 -66.5973 55.5701 171.9675 -55.095 -177.2459 66.3763 66.8487 -55.3022 -171.68 -176.8456 61.0035 -55.3743 110.1594 -70.1944 -127.3063 52.3399 -12.1268 167.5194 57.2795 -64.032 176.8523 -122.3209 116.3677 -2.748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6792 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.67D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00165 0.00232 0.00456 0.00480 0.00570 0.00630 0.01070 0.01186 0.01325 0.01379 0.01592 0.01804 0.01859 0.03540 0.03628 0.03836 0.03898 0.04136 0.04453 0.04760 0.04802 0.04839 0.05331 0.05436 0.05476 0.05563 0.05911 0.06014 0.06383 0.07085 0.07237 0.08052 0.08087 0.08098 0.08150 0.08161 0.08336 0.08537 0.09534 0.12030 0.12093 0.12976 0.13406 0.14118 0.15769 0.15893 0.16034 0.16069 0.16217 0.16842 0.17342 0.20810 0.22065 0.22239 0.24678 0.25009 0.25394 0.25951 0.27063 0.27221 0.27751 0.28383 0.28704 0.28833 0.29452 0.31759 0.31927 0.32114 0.32545 0.32794 0.32896 0.32916 0.32950 0.32967 0.32977 0.33009 0.33028 0.33082 0.33144 0.33256 0.33416 0.33779 0.33933 0.34422 0.40873 0.43227 0.44969 0.45884 0.47509 0.52188 0.68214 0.90816 RFO step: Lambda=-4.16978275D-08. 1 2 3 0.00135402 0.00000216 0.00000000 0.00000237 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.37363 2.62874 2.49186 2.67519 1.94293 2.64665 1.92098 1.92355 2.93038 2.92876 2.94400 2.10499 2.92382 2.09871 2.09578 2.92389 2.09174 2.09780 2.92500 2.09304 2.09824 2.92443 2.09857 2.09266 2.09306 2.09733 2.86295 2.09968 2.08921 2.87972 2.09720 2.09710 2.08114 2.05830 2.08341 2.11490 2.08470 2.03001 2.17450 2.07703 1.92562 1.92909 1.87504 1.95208 1.88335 1.89619 1.95241 1.89784 1.91837 1.90728 1.92286 1.86268 1.94978 1.92315 1.89582 1.92870 1.91015 1.85341 1.94333 1.92101 1.90580 1.92475 1.90373 1.86331 1.94271 1.90779 1.91997 1.90408 1.92424 1.86320 1.93991 1.92317 1.90473 1.92561 1.90389 1.86478 1.99305 1.89152 1.90782 1.90298 1.88738 1.87791 2.03482 2.17335 2.07501 1.94839 1.95570 1.93188 1.87754 1.87368 1.87277 2.18134 2.14057 1.96126 3.13610 0.01446 -3.13872 0.00455 -0.04320 3.10435 3.07879 -0.05684 -0.00915 3.12665 3.06992 -0.07747 0.96353 -1.14455 3.10545 3.13171 1.02363 -1.00956 -1.08530 3.08980 1.05661 -0.96664 -3.11763 1.14201 -3.12153 1.01066 -1.01288 1.07705 -1.07394 -3.09749 2.97444 0.84979 -1.19219 -1.15582 3.00272 0.96074 0.92121 -1.20344 3.03776 -0.96594 -3.10590 1.13723 1.13665 -1.00331 -3.04337 -3.10530 1.03793 -1.00213 0.97362 -1.13091 3.11178 3.12145 1.01692 -1.02357 -1.12667 3.05199 1.01150 0.95634 3.09655 -1.14418 3.09415 -1.04883 0.99363 -1.14806 0.99215 3.03461 -0.96056 -3.09937 1.14045 1.14615 -0.99266 -3.03603 -3.09626 1.04812 -0.99525 1.97051 -1.17266 -2.19435 0.94567 -0.15732 2.98270 1.01040 -1.09693 3.09648 -2.12948 2.04637 -0.04340 0.00009 -0.00002 0.00000 -0.00004 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00006 -0.00001 0.00008 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00007 -0.00008 -0.00009 -0.00004 -0.00004 -0.00005 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00014 0.00003 -0.00007 -0.00010 -0.00021 0.00378 0.00384 0.00379 0.00389 0.00395 0.00390 2.37365 2.62866 2.49185 2.67520 1.94294 2.64659 1.92102 1.92354 2.93041 2.92876 2.94393 2.10500 2.92382 2.09871 2.09578 2.92389 2.09174 2.09780 2.92499 2.09303 2.09824 2.92443 2.09857 2.09265 2.09306 2.09734 2.86295 2.09970 2.08922 2.87975 2.09722 2.09710 2.08114 2.05823 2.08340 2.11489 2.08473 2.02985 2.17470 2.07693 1.92562 1.92905 1.87503 1.95210 1.88332 1.89625 1.95243 1.89784 1.91836 1.90727 1.92286 1.86269 1.94978 1.92312 1.89582 1.92868 1.91017 1.85344 1.94331 1.92102 1.90581 1.92474 1.90373 1.86333 1.94273 1.90777 1.91996 1.90408 1.92423 1.86322 1.93991 1.92317 1.90473 1.92559 1.90391 1.86480 1.99327 1.89151 1.90783 1.90289 1.88727 1.87789 2.03481 2.17325 2.07512 1.94830 1.95574 1.93190 1.87753 1.87373 1.87278 2.18129 2.14051 1.96137 3.13493 0.01313 -3.13924 0.00414 -0.04418 3.10348 3.07796 -0.05756 -0.00931 3.12638 3.06883 -0.07867 0.96352 -1.14455 3.10544 3.13169 1.02362 -1.00957 -1.08526 3.08984 1.05666 -0.96660 -3.11754 1.14208 -3.12145 1.01080 -1.01277 1.07706 -1.07388 -3.09745 2.97464 0.84997 -1.19198 -1.15564 3.00288 0.96093 0.92140 -1.20327 3.03797 -0.96596 -3.10589 1.13721 1.13662 -1.00331 -3.04339 -3.10532 1.03793 -1.00215 0.97359 -1.13094 3.11175 3.12138 1.01684 -1.02365 -1.12671 3.05194 1.01145 0.95636 3.09654 -1.14417 3.09415 -1.04885 0.99362 -1.14803 0.99215 3.03462 -0.96057 -3.09936 1.14044 1.14613 -0.99266 -3.03604 -3.09626 1.04813 -0.99525 1.97047 -1.17280 -2.19432 0.94559 -0.15742 2.98249 1.01418 -1.09309 3.10027 -2.12559 2.05032 -0.03950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.008314 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284616e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 3 12 14 31 14 32 33 6 7 11 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 26 27 13 28 29 30 1.2561 1.3911 1.3186 1.4156 1.0282 1.4005 1.0165 1.0179 1.5507 1.5498 1.5579 1.1139 1.5472 1.1106 1.109 1.5473 1.1069 1.1101 1.5478 1.1076 1.1103 1.5475 1.1105 1.1074 1.1076 1.1099 1.515 1.1111 1.1056 1.5239 1.1098 1.1097 1.1013 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 2 2 14 14 14 32 6 6 6 7 7 11 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 5 12 12 26 2 2 11 12 12 12 28 28 29 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 12 14 31 31 32 33 33 7 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 13 13 28 29 30 29 30 30 3 4 4 117.9322 119.3705 121.1751 119.4446 116.3109 124.5896 119.005 110.3298 110.5288 107.4321 111.8458 107.908 108.6435 111.8649 108.7384 109.9145 109.2793 110.1717 106.724 111.7141 110.1884 108.6227 110.5066 109.4435 106.1924 111.3449 110.066 109.1944 110.2799 109.0757 106.7596 111.3094 109.3081 110.0063 109.0959 110.2509 106.7537 111.1486 110.1897 109.1332 110.3291 109.0851 106.8443 114.1935 108.376 109.3103 109.0328 108.1388 107.5963 116.5866 124.5238 118.8896 111.6348 112.0533 110.6885 107.5751 107.3542 107.302 124.9818 122.6454 112.3719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 3 3 2 2 31 31 32 32 33 33 7 7 7 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 6 7 7 7 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 26 26 27 27 2 2 2 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 3 3 12 12 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 14 31 11 13 1 4 1 4 1 3 1 3 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 12 26 27 12 26 27 12 26 27 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 2 13 2 13 2 13 28 29 30 28 29 179.6851 0.8283 -179.8353 0.2606 -2.475 177.8664 176.4018 -3.2568 -0.5242 179.1437 175.8934 -4.4387 55.2064 -65.5778 177.9291 179.4336 58.6494 -57.8437 -62.1832 177.0326 60.5395 -55.3847 -178.6272 65.4321 -178.8507 57.9068 -58.0339 61.7104 -61.5322 -177.4729 170.4228 48.6894 -68.3073 -66.2236 172.043 55.0463 52.7812 -68.9522 174.051 -55.3444 -177.9549 65.1586 65.1251 -57.4855 -174.372 -177.9206 59.4688 -57.4177 55.7842 -64.7964 178.2921 178.8461 58.2655 -58.646 -64.5533 174.8661 57.9546 54.7941 177.4191 -65.5566 177.2815 -60.0935 56.9308 -65.7787 56.8463 173.8706 -55.036 -177.5806 65.3431 65.6693 -56.8752 -173.9516 -177.4028 60.0526 -57.0237 112.9017 -67.1886 -125.7271 54.1827 -9.0138 170.896 57.8917 -62.8495 177.4154 -122.0103 117.2484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12649999999996 AuxInfo=1/0/N:13,10,8,9,6,7,11,12,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,10.3,12.2,14.1/rA:33O1N2NNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s5;s2s11;s12;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755898 0.000000 2.370257 1.382264 0.000000 2.297689 3.626863 2.377012 0.000000 5.915384 3.408234 4.591481 6.918738 0.000000 7.109653 4.741428 6.016705 8.329854 1.542977 0.000000 5.570397 3.487548 4.521163 6.636354 1.541116 2.530821 0.000000 8.246626 5.905966 7.085362 9.370017 2.534794 1.535093 2.959689 0.000000 6.961207 4.955124 5.867694 7.900940 2.535245 2.962172 1.533900 2.533738 0.000000 8.009863 5.955249 7.040601 9.164658 2.969268 2.535026 2.533709 1.535259 1.535309 0.000000 4.892486 2.382357 3.688806 6.001565 1.544331 2.525929 2.540384 3.894206 3.904140 4.390284 0.000000 4.044816 1.303441 2.341716 4.703802 2.531797 3.870777 3.108863 5.058846 4.502844 5.371311 1.509939 0.000000 5.078208 2.510497 2.926199 5.122124 3.202760 4.501050 3.985024 5.519841 5.108896 6.002070 2.572873 1.500106 0.000000 1.209476 2.375291 1.439053 1.426267 5.711854 7.056058 5.451875 8.151608 6.808793 7.974992 4.738413 3.586391 4.332878 0.000000 6.433314 3.770283 4.749989 7.092340 1.116796 2.171217 2.171593 2.777184 2.780137 3.338080 2.180040 2.700489 2.810108 6.028443 0.000000 6.927016 4.853834 6.201026 8.414625 2.183333 1.106839 2.811337 2.173479 3.377729 2.821487 2.747496 4.204398 5.110562 7.062475 3.093235 0.000000 7.595478 5.127581 6.392363 8.739975 2.187218 1.104744 3.494632 2.174655 3.967522 3.491258 2.762218 4.100220 4.510191 7.491795 2.507702 1.768397 0.000000 4.910678 2.921496 3.709731 5.728407 2.183660 3.494499 1.106150 3.967898 2.179684 3.494663 2.778917 2.765390 3.577275 4.649862 2.509224 3.817921 4.342464 0.000000 5.246090 3.568392 4.682513 6.651036 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0.21954 0.49377 0.18111 0.50310 0.20649 -0.2468 2.0760 4.8067 5.2417 -78.3048 -83.4659 -85.4848 -0.0171 17.6569 -1.0535 4.1137 -1.0473 -3.0663 -0.0171 17.6569 -1.0535 101.6111 2.3206 -7.9036 15.2201 -23.1822 59.0693 10.1581 3.1202 -0.7466 -12.3857 -4372.4707 -745.6007 -397.6145 -247.9911 221.6041 -45.7706 -14.9748 0.4733 -18.8704 -894.9288 -846.0837 -199.4172 -62.1047 2.8395 -3.1551 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 0 178.12649999999996 AuxInfo=1/0/N:13,10,8,9,6,7,11,12,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,10.3,12.2,14.1/rA:33O1N2NNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s5;s2s11;s12;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824388 0.000000 2.370795 1.391069 0.000000 2.331777 3.634133 2.339846 0.000000 6.044882 3.498804 4.680987 6.959285 0.000000 7.279035 4.818716 6.095604 8.388886 1.550692 0.000000 5.651612 3.612365 4.672978 6.723765 1.549831 2.544908 0.000000 8.394756 6.024795 7.219402 9.454070 2.566242 1.547220 2.982696 0.000000 7.025605 5.106842 6.060292 8.006711 2.563272 2.981108 1.547254 2.553261 0.000000 8.113166 6.088702 7.209296 9.275848 3.002647 2.555987 2.555227 1.547843 1.547544 0.000000 5.071493 2.412932 3.699944 6.020830 1.557900 2.554614 2.574089 3.940345 3.951507 4.442607 0.000000 4.139167 1.318636 2.322144 4.660129 2.580087 3.922872 3.157354 5.139531 4.577675 5.449510 1.515010 0.000000 5.094203 2.517679 2.834035 4.928860 3.267986 4.600316 4.001100 5.634643 5.151559 6.083966 2.616913 1.523880 0.000000 1.256071 2.422975 1.415650 1.400546 5.814499 7.180361 5.571301 8.290429 6.937648 8.117036 4.834555 3.613907 4.249120 0.000000 6.550511 3.888285 4.861994 7.114010 1.113910 2.163416 2.168976 2.796723 2.796570 3.360378 2.185719 2.772159 2.896729 6.120271 0.000000 7.097479 4.892972 6.250519 8.481872 2.178197 1.110587 2.817226 2.182196 3.390418 2.836000 2.767515 4.229376 5.190108 7.185119 3.080717 0.000000 7.786391 5.184245 6.435947 8.770630 2.192302 1.109040 3.509085 2.192552 3.989572 3.518097 2.778667 4.146276 4.629017 7.603595 2.498799 1.781078 0.000000 4.952900 3.072719 3.896495 5.815485 2.193463 3.509688 1.106901 3.994838 2.195260 3.518433 2.807460 2.813362 3.556162 4.759215 2.515087 3.823309 4.357034 0.000000 5.350168 3.664213 4.820146 6.777484 2.175578 2.813838 1.110110 3.386666 2.183999 2.832622 2.785213 3.504564 4.648254 5.515345 3.083242 2.630488 3.823554 1.772822 0.000000 9.269145 6.932013 8.180741 10.434159 3.524165 2.190108 3.986322 1.107587 3.515484 2.193397 4.739999 6.055697 6.586559 9.231055 3.807658 2.504181 2.529874 5.040270 4.209930 0.000000 8.818831 6.311346 7.393884 9.626330 2.846356 2.180911 3.399427 1.110340 2.835106 2.179915 4.270710 5.289891 5.480175 8.563430 2.620694 3.095177 2.504652 4.238420 4.073577 1.780125 0.000000 7.464332 5.399023 6.211512 8.140338 2.841788 3.394890 2.182548 2.834489 1.110517 2.180047 4.279651 4.718727 4.957175 7.197913 2.618484 4.074283 4.225789 2.516029 3.097766 3.845270 2.664447 0.000000 7.063419 5.533634 6.376404 8.108124 3.521183 3.985925 2.189222 3.515170 1.107386 2.192613 4.756984 5.230755 5.873086 7.075238 3.807625 4.216079 5.037211 2.527650 2.508515 4.359522 3.844826 1.780038 0.000000 9.081079 7.102676 8.161949 10.175765 4.006579 3.516656 3.517275 2.192251 2.193771 1.107598 5.497539 6.445248 6.956144 9.065088 4.180403 3.846620 4.359800 4.363389 3.844898 2.537259 2.499289 2.501745 2.538295 0.000000 7.992867 6.202247 7.390697 9.403252 3.415583 2.837284 2.833864 2.180308 2.179420 1.109862 4.634305 5.733356 6.597708 8.166372 4.051014 2.665887 3.846032 3.838936 2.659380 2.501877 3.092251 3.091985 2.500900 1.780726 0.000000 5.835079 3.166836 4.353171 6.655914 2.180136 2.685373 3.515736 4.155392 4.734659 4.988623 1.111103 2.151211 2.841473 5.537154 2.559954 2.960314 2.443984 3.844923 3.752556 4.801688 4.399474 4.971120 5.644493 6.007833 5.217894 0.000000 4.690846 2.458953 3.847657 6.038294 2.188250 2.857435 2.772941 4.270922 4.214690 4.601374 1.105565 2.135513 3.519720 4.728058 3.096728 2.620610 3.219532 3.083878 2.524205 4.955996 4.837896 4.784594 4.874613 5.703972 4.525204 1.788724 0.000000 5.136691 2.870112 2.839254 4.655913 4.273161 5.519614 5.048778 6.641693 6.250946 7.159322 3.372917 2.191091 1.109789 4.174741 3.945623 6.046849 5.421335 4.573273 5.605350 7.546600 6.485399 6.064470 6.954081 8.047691 7.636447 3.389217 4.157733 0.000000 5.176000 2.905701 2.903801 4.748386 3.643773 5.090156 4.034600 5.900170 5.010430 6.142862 3.347974 2.196278 1.109735 4.239486 3.128091 5.744315 5.270820 3.369107 4.799667 6.930677 5.653799 4.670672 5.609226 6.918032 6.737809 3.777325 4.214311 1.790783 0.000000 6.108714 3.399297 3.909874 6.028714 3.033197 4.143934 4.073429 5.101557 5.039976 5.776270 2.661905 2.172753 1.101293 5.324837 2.423608 4.890807 3.990487 3.871592 4.828700 5.994855 4.811738 4.741449 5.905618 6.593290 6.391496 2.586184 3.722718 1.781456 1.780817 0.000000 3.267409 2.114926 1.028155 2.487247 4.943613 6.407427 5.058741 7.469242 6.343489 7.539642 4.063269 2.556996 2.459830 2.119474 4.892835 6.720994 6.661765 4.233138 5.402505 8.465020 7.492792 6.315847 6.717116 8.439190 7.857538 4.597163 4.450780 2.280049 2.346135 3.555754 0.000000 2.532942 4.464037 3.262114 1.016540 7.813574 9.217860 7.476427 10.275083 8.740130 10.015054 6.875419 5.577288 5.932159 2.063244 8.030004 9.238142 9.640780 6.567620 7.436234 11.242938 10.498302 8.928953 8.751643 10.908367 10.074090 7.536383 6.787409 5.659819 5.743971 7.032525 3.500237 0.000000 3.262364 3.949960 2.562214 1.017900 7.120797 8.589521 7.004292 9.630532 8.240711 9.537456 6.214455 4.753958 4.699891 2.148551 7.121809 8.801926 8.896259 6.068456 7.205947 10.636161 9.689748 8.242667 8.410518 10.408447 9.774073 6.765294 6.401149 4.297879 4.435749 5.774559 2.280479 1.752978 0.000000 1.4719241 0.2550765 0.2390494 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= 173 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6763 LenP2D= 22293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.76D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -630.694778825143 -630.624281346042 0.070497479101 -630.968371323321 -0.344089977280 -630.955166737086 0.013204586235 -631.053678962823 -0.098512225737 -631.092726726898 -0.039047764075 -631.092979952335 -0.000253225437 -631.093484891685 -0.000504939350 -631.093492109468 -0.000007217782 -631.093439591574 0.000052517893 -631.093439428359 0.000000163215 -631.093439740437 -0.000000312077 -631.093439775277 -0.000000034840 -631.093439784029 -0.000000008753 -631.093439784564 -0.000000000534 -631.093439784602 -0.000000000038 -631.093439784609 -0.000000000008 -631.093439785 17 6.283527438933e+02 -3.278870940179e+03 1.115173762636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.71023526e-02 8.16749476e-01 1.89111401e+00 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008775838 -0.023302551 -0.058598727 -0.002638777 -0.011998293 -0.007251806 0.012027194 0.004605654 -0.006413538 -0.010019545 -0.001926966 -0.001750457 0.000134484 0.002919313 -0.005540896 -0.001785728 0.002722321 0.002826101 0.004589525 -0.000954417 0.004661075 -0.007396617 0.001804331 -0.003998610 0.000673696 -0.008018489 0.001705919 -0.005249397 -0.003521182 0.002066235 0.002981716 0.001542716 -0.008334888 -0.006223653 0.002418528 -0.011175560 -0.001194043 0.003020038 0.008561134 0.015716904 0.020503292 0.061705527 -0.001005429 -0.001311180 -0.002231241 0.001473157 -0.001972526 -0.001115679 0.000554789 0.002981159 0.000151048 0.000619062 0.000207466 0.000420532 -0.001112845 0.001068169 -0.002164341 -0.001640652 0.000230041 -0.000703901 0.000965104 0.000520405 0.002218970 -0.000516964 0.002172181 0.001598931 0.000069472 -0.001450919 0.000314201 -0.001582006 -0.000676311 0.000863322 0.001195352 0.000059179 -0.001776101 -0.002747936 0.002416949 0.002340885 0.001398078 -0.000018047 0.006637808 0.006677778 0.003587311 0.000959389 0.002286312 -0.002156655 0.006095468 -0.001862362 -0.000044589 -0.002268508 0.002709349 -0.001230834 0.004545845 0.003107663 0.000502118 -0.007598408 -0.003427844 0.005301792 0.013250272 0.061705527 0.010159704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.103735887869 -631.103749192189 -0.000013304320 -631.103749201689 -0.000000009500 -631.103749213531 -0.000000011842 -631.103749232938 -0.000000019407 -631.103749233532 -0.000000000594 -631.103749233560 -0.000000000027 -631.103749233569 -0.000000000010 -631.103749234 8 6.279320785915e+02 -3.263506727086e+03 1.107740272983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 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 -18.720426 -14.050431 -14.026867 -14.016936 -10.024192 -9.939827 -9.911430 -9.897069 -9.892387 -9.885048 -9.884889 -9.882725 -9.882473 -9.878596 -0.959903 -0.908970 -0.828958 -0.770872 -0.745139 -0.689859 -0.666883 -0.658710 -0.617965 -0.563506 -0.539502 -0.536934 -0.519125 -0.502626 -0.486185 -0.457931 -0.437118 -0.417233 -0.402208 -0.394216 -0.383599 -0.380773 -0.376514 -0.370711 -0.356076 -0.343076 -0.327054 -0.323044 -0.318944 -0.306764 -0.301205 -0.289393 -0.282228 -0.265278 -0.254636 -0.248987 -0.221983 -0.220135 -0.202716 -0.194263 -0.036808 0.024832 0.025800 0.067578 0.090618 0.096334 0.099139 0.103118 0.109137 0.114074 0.117797 0.123751 0.139101 0.141084 0.144221 0.150116 0.155833 0.167240 0.170790 0.174289 0.185649 0.189240 0.198571 0.202804 0.205499 0.207488 0.217258 0.220847 0.228522 0.237051 0.244428 0.254305 0.264234 0.268997 0.271161 0.292750 0.304472 0.308410 0.315187 0.319895 0.328376 0.329989 0.348312 0.364077 0.368388 0.372658 0.379675 0.385175 0.407938 0.416312 0.431310 0.446450 0.451042 0.466520 0.470721 0.478438 0.481235 0.486415 0.496200 0.509290 0.521515 0.529891 0.537321 0.550850 0.561674 0.585956 0.609913 0.630146 0.659741 0.677164 0.715501 0.721056 0.774163 0.787546 0.798975 0.808862 0.845077 0.846364 0.869463 0.890767 0.926676 0.938476 0.941614 0.961008 0.970128 1.007906 1.011443 1.026773 1.059291 1.066751 1.079673 1.083194 1.115201 1.119541 1.131560 1.161756 1.165663 1.175137 1.201890 1.206196 1.236827 1.260796 1.312082 1.335018 1.354830 1.421516 1.448540 1.481061 1.523925 1.661005 22.355155 22.439513 22.528893 22.600706 22.613183 22.621799 22.676012 22.684479 22.693850 22.702236 31.432551 31.447100 31.535660 41.551824 29.117840 22.045978 22.046611 22.046753 15.961354 15.956053 15.955781 15.959068 15.956031 15.958681 15.957465 15.958833 15.958184 15.957596 2.244892 2.278342 2.107771 1.816558 1.406048 1.513573 1.439711 1.397476 1.484292 1.748308 1.525209 1.431496 1.440309 1.485476 1.062395 1.519118 1.381677 0.950182 1.077943 1.160036 1.115070 1.069096 1.152928 1.043220 1.192575 2.433151 1.236669 1.150220 1.206174 1.412706 1.474970 1.120207 1.157388 1.081404 1.385954 1.338625 1.966693 1.946039 2.394585 1.781325 1.883662 2.248605 1.474129 1.239707 1.132290 1.189486 1.364724 1.209903 1.070940 1.036265 1.111420 1.139365 0.863392 1.282032 1.295015 1.337052 1.577967 1.787107 1.431874 1.710889 1.408386 1.290119 1.337369 1.259953 1.406402 1.294396 1.397558 1.262793 1.124828 1.227872 1.289859 1.334629 1.345624 1.416078 1.361673 1.243579 1.505030 1.546290 1.428444 1.762653 1.932576 1.373840 1.836056 2.049942 1.359010 1.668720 1.716279 1.593355 1.833284 1.820886 2.192526 2.439023 2.244320 2.586129 2.417361 2.348584 2.306757 2.344290 2.547117 2.493088 2.223589 3.250797 2.722466 2.126739 2.191153 1.814730 1.955760 1.956914 2.002783 1.913308 1.627652 2.427909 1.732527 2.627122 2.635663 2.738593 3.012701 2.885311 2.769703 3.008668 2.763452 3.115032 3.090360 2.997983 3.083556 3.047151 3.022133 2.777104 2.849564 2.659389 2.712263 2.614128 2.607107 2.655852 2.841302 2.690435 2.708926 2.717932 2.684488 2.671739 2.687546 2.940292 2.925456 2.810853 3.451812 3.044998 2.950352 3.476452 3.473719 5.074416 57.397425 57.421371 57.419481 57.410592 57.412466 57.390029 57.366499 57.391024 57.382363 57.386262 80.080369 80.081198 80.053261 105.847599 6.279320785915D+02 PT2653.500S 2017-12-15T15:54:12.000+01:00 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.201937 0.054255 -0.410238 -0.631359 0.029732 -0.442188 -0.440371 -0.413259 -0.412049 -0.388379 -0.567592 0.116842 -0.819870 0.250273 0.197036 0.200951 0.195707 0.221999 0.202160 0.198530 0.193425 0.189592 0.200313 0.198571 0.194317 0.205210 0.244671 0.234939 0.241463 0.257437 0.284294 0.325126 0.290402 0.00000 -9.93983 -9.91143 -9.89707 -9.89239 -9.88505 -9.88489 -9.88272 -9.88247 -9.87860 -0.95990 -0.90897 -0.82896 -0.77087 -0.74514 -0.68986 -0.66688 -0.65871 -0.61797 -0.56351 -0.53950 -0.53693 -0.51913 -0.50263 -0.48619 -0.45793 -0.43712 -0.41723 -0.40221 -0.39422 -0.38360 -0.38077 -0.37651 -0.37071 -0.35608 -0.34308 -0.32705 -0.32304 -0.31894 -0.30676 -0.30121 -0.28939 -0.28223 -0.26528 -0.25464 -0.24899 -0.22198 -0.22014 -0.20272 -0.19426 -0.03681 0.02483 0.02580 0.06758 0.09062 0.09633 0.09914 0.10312 0.10914 0.11407 0.11780 0.12375 0.13910 0.14108 0.14422 0.15012 0.15583 0.16724 0.17079 0.17429 0.18565 0.18924 0.19857 0.20280 0.20550 0.20749 0.21726 0.22085 0.22852 0.23705 0.24443 0.25430 0.26423 0.26900 0.27116 0.29275 0.30447 0.30841 0.31519 0.31989 0.32838 0.32999 0.34831 0.36408 0.36839 0.37266 0.37967 0.38518 0.40794 0.41631 0.43131 0.44645 0.45104 0.46652 0.47072 0.47844 0.48124 0.48642 0.49620 0.50929 0.52151 0.52989 0.53732 0.55085 0.56167 0.58596 0.60991 0.63015 0.65974 0.67716 0.71550 0.72106 0.77416 0.78755 0.79897 0.80886 0.84508 0.84636 0.86946 0.89077 0.92668 0.93848 0.94161 0.96101 0.97013 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85919 0.97690 0.83974 1.27427 1.06490 1.04213 0.44529 0.33657 0.28113 1.15996 0.83001 0.90729 0.78330 0.83701 0.97681 1.03875 -0.02698 0.22604 0.22502 1.15916 0.83118 0.83023 0.70341 0.95954 1.11765 1.02062 0.17832 0.36381 0.24606 1.15909 0.83139 0.82018 0.72139 0.99251 1.10644 1.05083 0.26408 0.39881 0.30955 1.17436 0.81412 0.72475 0.55102 0.85043 0.86788 0.88456 -0.00141 0.02455 0.08609 1.17431 0.81420 0.72229 0.63384 0.85880 0.90589 0.88838 0.06563 0.19489 0.17162 1.17430 0.81421 0.72239 0.63348 0.88998 0.85897 0.90869 0.13152 0.09047 0.20714 1.17431 0.81424 0.72240 0.62917 0.88400 0.86378 0.90322 0.14511 0.08553 0.18431 1.17431 0.81425 0.72261 0.62768 0.85527 0.90978 0.88654 0.06074 0.18467 0.16764 1.17431 0.81428 0.72371 0.62100 0.88478 0.86523 0.90056 0.12524 0.10166 0.17295 1.17428 0.81409 0.72263 0.70131 0.86110 0.91586 0.89697 0.07067 0.21462 0.18251 1.17442 0.81410 0.76474 0.35854 0.87800 0.80864 0.85402 -0.04453 0.14357 0.09911 1.17419 0.81432 0.72237 0.71640 0.93306 0.90825 0.89295 0.27428 0.21184 0.17352 1.17452 0.81457 0.79888 0.10135 0.83463 0.81337 0.83705 0.13035 0.12165 0.07874 0.51732 0.29695 0.51261 0.29141 0.51533 0.29271 0.51542 0.26827 0.51194 0.29081 0.51508 0.28711 0.51364 0.29713 0.51359 0.30193 0.51488 0.28477 0.51542 0.28710 0.51318 0.29545 0.51088 0.28763 0.50934 0.24841 0.50542 0.26316 0.50500 0.26013 0.50918 0.23627 0.49771 0.21847 0.48772 0.16975 0.49488 0.20838 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.252656 0.042787 -0.409982 -0.654265 0.023649 -0.429833 -0.431143 -0.406068 -0.403471 -0.383717 -0.554044 0.149398 -0.821174 0.294881 0.185732 0.195979 0.191959 0.216307 0.197248 0.197817 0.189234 0.184485 0.200341 0.197473 0.191374 0.201493 0.242254 0.231420 0.234872 0.254551 0.283822 0.342536 0.296740 0.00000 -3.97815295e-03 1.36333110e+00 1.99845452e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0101 3.4652 5.0796 6.1490 -73.2013 -86.8764 -85.8237 7.6214 18.9366 -0.2142 8.7658 -4.9093 -3.8565 7.6214 18.9366 -0.2142 143.2225 10.5261 -8.8551 1.5765 15.9159 67.6723 8.6724 8.1032 0.5742 -6.0984 -4182.8510 -750.9371 -396.7442 -58.0033 269.8409 -24.6718 -19.8333 -23.9100 -13.0450 -974.5788 -879.6888 -201.9606 -28.5750 0.5651 16.4326 0 -631.1037492 5.82E-9 2.163E-5 6.5171642,-3.6499387,-2.8672255,5.6663371,14.0789148,-0.1592413 C01 [X(C10H19N3O1)] -0.0039782 1.3633311 1.9984545 @ 0.000004593 -0.000060433 -0.000069373 0.000019756 -0.000004640 -0.000014062 -0.000018225 -0.000040742 -0.000003551 -0.000050227 0.000034805 -0.000020246 0.000019126 0.000016690 -0.000008242 -0.000004294 0.000005241 -0.000004878 0.000004049 -0.000011645 -0.000004190 -0.000003809 0.000010641 -0.000001401 -0.000001526 -0.000001551 -0.000000451 -0.000001884 -0.000005010 -0.000009480 -0.000007609 -0.000008515 0.000014591 -0.000018522 0.000003943 0.000001088 -0.000004143 -0.000002343 0.000044650 0.000007666 0.000094200 0.000120639 -0.000003071 -0.000002905 0.000006998 0.000001689 0.000005127 -0.000001149 0.000002133 0.000001997 0.000006761 -0.000005097 0.000001590 -0.000001586 -0.000003384 0.000006303 -0.000007788 0.000006872 0.000001780 -0.000002172 0.000003397 -0.000003178 0.000000485 -0.000001662 -0.000000978 -0.000008633 -0.000000779 0.000002500 -0.000015634 0.000003441 0.000003330 -0.000006701 0.000001935 0.000007949 -0.000009440 0.000003384 0.000004008 0.000012723 0.000008349 -0.000000909 0.000000867 -0.000004387 0.000007463 0.000010176 0.000015089 -0.000013716 -0.000014200 0.000000899 -0.000004189 -0.000000585 0.000006014 0.000002664 -0.000007896 0.000005928 -0.000019519 -0.000004945 0.000014296 -0.000029957 -0.000002375 178.12649999999996 AuxInfo=1/0/N:13,10,8,9,6,7,11,12,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,10.3,12.2,14.1/rA:33O1N2NNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s5;s2s11;s12;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000234232 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:13,10,8,9,6,7,11,12,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,10.3,12.2,14.1/rA:33O1N2NNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s5;s2s11;s12;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28618.inp" -scrdir="/scratch/" chk=000234232-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234232 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000247 0.000064 0.104215 0.029977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.7306381632 178 412 178 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 178.12649999999996 AuxInfo=1/0/N:13,10,8,9,6,7,11,12,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,10.3,12.2,14.1/rA:33O1N2NNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s5;s2s11;s12;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824388 0.000000 2.370795 1.391068 0.000000 2.331777 3.634133 2.339846 0.000000 6.044882 3.498804 4.680987 6.959285 0.000000 7.279036 4.818717 6.095604 8.388887 1.550692 0.000000 5.651612 3.612365 4.672977 6.723765 1.549831 2.544908 0.000000 8.394756 6.024795 7.219402 9.454070 2.566241 1.547219 2.982695 0.000000 7.025605 5.106842 6.060291 8.006711 2.563273 2.981108 1.547254 2.553261 0.000000 8.113166 6.088702 7.209296 9.275848 3.002647 2.555986 2.555227 1.547844 1.547544 0.000000 5.071493 2.412931 3.699943 6.020829 1.557900 2.554615 2.574089 3.940345 3.951508 4.442608 0.000000 4.139167 1.318636 2.322144 4.660129 2.580087 3.922873 3.157354 5.139531 4.577676 5.449510 1.515010 0.000000 5.094203 2.517679 2.834034 4.928859 3.267986 4.600317 4.001100 5.634643 5.151559 6.083967 2.616912 1.523880 0.000000 1.256072 2.422975 1.415650 1.400545 5.814500 7.180361 5.571301 8.290429 6.937648 8.117036 4.834555 3.613907 4.249120 0.000000 6.550511 3.888285 4.861994 7.114010 1.113910 2.163416 2.168976 2.796722 2.796570 3.360378 2.185719 2.772159 2.896730 6.120272 0.000000 7.097480 4.892972 6.250518 8.481872 2.178197 1.110587 2.817226 2.182196 3.390418 2.836000 2.767515 4.229375 5.190108 7.185119 3.080717 0.000000 7.786392 5.184245 6.435946 8.770631 2.192302 1.109041 3.509085 2.192551 3.989572 3.518097 2.778668 4.146276 4.629017 7.603595 2.498799 1.781078 0.000000 4.952901 3.072719 3.896495 5.815486 2.193463 3.509687 1.106901 3.994837 2.195259 3.518433 2.807461 2.813363 3.556163 4.759216 2.515087 3.823309 4.357034 0.000000 5.350168 3.664213 4.820146 6.777484 2.175578 2.813838 1.110110 3.386666 2.184000 2.832622 2.785213 3.504564 4.648255 5.515346 3.083242 2.630488 3.823554 1.772823 0.000000 9.269145 6.932013 8.180740 10.434159 3.524165 2.190108 3.986322 1.107588 3.515484 2.193397 4.739999 6.055697 6.586559 9.231056 3.807658 2.504181 2.529874 5.040270 4.209930 0.000000 8.818831 6.311347 7.393884 9.626330 2.846357 2.180911 3.399427 1.110340 2.835106 2.179915 4.270711 5.289892 5.480175 8.563430 2.620694 3.095178 2.504652 4.238420 4.073578 1.780126 0.000000 7.464333 5.399024 6.211512 8.140339 2.841789 3.394890 2.182548 2.834489 1.110517 2.180048 4.279652 4.718728 4.957176 7.197914 2.618484 4.074283 4.225789 2.516029 3.097767 3.845271 2.664447 0.000000 7.063419 5.533634 6.376404 8.108124 3.521183 3.985924 2.189222 3.515170 1.107386 2.192613 4.756985 5.230755 5.873087 7.075239 3.807625 4.216079 5.037211 2.527650 2.508515 4.359522 3.844826 1.780038 0.000000 9.081080 7.102676 8.161949 10.175765 4.006580 3.516656 3.517275 2.192252 2.193771 1.107598 5.497539 6.445249 6.956145 9.065089 4.180404 3.846620 4.359801 4.363389 3.844898 2.537259 2.499290 2.501745 2.538295 0.000000 7.992867 6.202246 7.390696 9.403252 3.415583 2.837283 2.833863 2.180308 2.179420 1.109861 4.634305 5.733356 6.597708 8.166372 4.051014 2.665887 3.846032 3.838935 2.659379 2.501876 3.092251 3.091985 2.500901 1.780726 0.000000 5.835079 3.166836 4.353170 6.655914 2.180136 2.685374 3.515736 4.155392 4.734660 4.988623 1.111103 2.151211 2.841473 5.537154 2.559954 2.960314 2.443985 3.844923 3.752556 4.801689 4.399475 4.971121 5.644494 6.007834 5.217894 0.000000 4.690846 2.458953 3.847657 6.038295 2.188250 2.857435 2.772941 4.270922 4.214690 4.601374 1.105565 2.135513 3.519720 4.728059 3.096728 2.620609 3.219532 3.083878 2.524205 4.955995 4.837896 4.784595 4.874614 5.703973 4.525204 1.788723 0.000000 5.136691 2.870112 2.839254 4.655914 4.273161 5.519614 5.048778 6.641692 6.250946 7.159322 3.372917 2.191092 1.109788 4.174741 3.945623 6.046849 5.421334 4.573274 5.605350 7.546600 6.485399 6.064470 6.954081 8.047691 7.636447 3.389216 4.157733 0.000000 5.175999 2.905700 2.903801 4.748385 3.643773 5.090156 4.034600 5.900169 5.010430 6.142863 3.347973 2.196278 1.109735 4.239486 3.128091 5.744315 5.270820 3.369107 4.799667 6.930677 5.653799 4.670673 5.609227 6.918032 6.737808 3.777325 4.214311 1.790782 0.000000 6.108714 3.399297 3.909874 6.028714 3.033197 4.143935 4.073430 5.101557 5.039976 5.776270 2.661905 2.172753 1.101293 5.324836 2.423609 4.890807 3.990487 3.871592 4.828700 5.994856 4.811738 4.741450 5.905618 6.593291 6.391496 2.586184 3.722718 1.781456 1.780817 0.000000 3.267409 2.114926 1.028155 2.487247 4.943613 6.407427 5.058741 7.469241 6.343489 7.539642 4.063269 2.556995 2.459829 2.119473 4.892835 6.720994 6.661765 4.233138 5.402505 8.465020 7.492792 6.315847 6.717116 8.439190 7.857537 4.597162 4.450780 2.280049 2.346135 3.555754 0.000000 2.532942 4.464037 3.262115 1.016540 7.813574 9.217860 7.476427 10.275083 8.740131 10.015054 6.875419 5.577288 5.932158 2.063244 8.030004 9.238142 9.640780 6.567621 7.436235 11.242938 10.498302 8.928954 8.751644 10.908367 10.074090 7.536383 6.787410 5.659819 5.743971 7.032525 3.500237 0.000000 3.262363 3.949960 2.562214 1.017900 7.120797 8.589521 7.004292 9.630531 8.240711 9.537456 6.214454 4.753957 4.699890 2.148551 7.121809 8.801925 8.896259 6.068456 7.205948 10.636161 9.689748 8.242668 8.410518 10.408447 9.774072 6.765293 6.401149 4.297879 4.435749 5.774558 2.280479 1.752979 0.000000 C10H19N3O 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 0 178.12649999999996 AuxInfo=1/0/N:13,10,8,9,6,7,11,12,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,10.3,12.2,14.1/rA:33O1N2NNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s5;s2s11;s12;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4719242 0.2550765 0.2390494 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6763 LenP2D= 22293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.76D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -630.712185225049 -630.573329613447 0.138855611602 -630.959761279874 -0.386431666427 -630.979055874309 -0.019294594436 -631.062455577866 -0.083399703557 -631.101133709900 -0.038678132034 -631.103489510981 -0.002355801081 -631.103602399638 -0.000112888656 -631.103648799459 -0.000046399821 -631.103651156467 -0.000002357008 -631.103707219602 -0.000056063134 -631.103707299731 -0.000000080129 -631.103707359517 -0.000000059786 -631.103707438252 -0.000000078735 -631.103707455512 -0.000000017260 -631.103707455850 -0.000000000338 -631.103707455870 -0.000000000021 -631.103707455873 -0.000000000003 -631.103707456 18 6.279321668934e+02 -3.263506851541e+03 1.107740339029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783572. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.70D-15 1.00D-09 XBig12= 2.20D+02 1.04D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.70D-15 1.00D-09 XBig12= 4.71D+01 1.79D+00. 99 vectors produced by pass 2 Test12= 6.70D-15 1.00D-09 XBig12= 1.03D-01 3.93D-02. 99 vectors produced by pass 3 Test12= 6.70D-15 1.00D-09 XBig12= 9.27D-05 9.90D-04. 45 vectors produced by pass 4 Test12= 6.70D-15 1.00D-09 XBig12= 6.76D-09 6.66D-06. 4 vectors produced by pass 5 Test12= 6.70D-15 1.00D-09 XBig12= 4.00D-13 6.63D-08. 1 vectors produced by pass 6 Test12= 6.70D-15 1.00D-09 XBig12= 1.71D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 446 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.209 -14.931 120.001 6.630 8.249 109.520 260.055 -39.861 210.568 9.182 35.714 199.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1538S 2017-12-15T16:00:47.000+01:00 -18.72043 -14.05043 -14.02687 -14.01694 -10.02420 -9.93982 -9.91143 -9.89707 -9.89238 -9.88505 -9.88488 -9.88273 -9.88247 -9.87859 -0.95991 -0.90897 -0.82896 -0.77087 -0.74513 -0.68986 -0.66688 -0.65871 -0.61796 -0.56351 -0.53950 -0.53693 -0.51912 -0.50263 -0.48619 -0.45793 -0.43712 -0.41723 -0.40221 -0.39421 -0.38360 -0.38077 -0.37651 -0.37071 -0.35608 -0.34308 -0.32705 -0.32304 -0.31894 -0.30676 -0.30121 -0.28939 -0.28222 -0.26528 -0.25463 -0.24898 -0.22199 -0.22014 -0.20272 -0.19426 -0.03681 0.02483 0.02580 0.06757 0.09061 0.09633 0.09914 0.10312 0.10914 0.11407 0.11780 0.12375 0.13910 0.14108 0.14422 0.15011 0.15583 0.16724 0.17079 0.17429 0.18565 0.18925 0.19858 0.20281 0.20550 0.20749 0.21726 0.22085 0.22852 0.23705 0.24443 0.25430 0.26423 0.26900 0.27116 0.29271 0.30445 0.30840 0.31519 0.31988 0.32838 0.32999 0.34831 0.36407 0.36838 0.37266 0.37966 0.38518 0.40792 0.41632 0.43132 0.44645 0.45104 0.46652 0.47072 0.47843 0.48124 0.48641 0.49621 0.50929 0.52152 0.52988 0.53731 0.55084 0.56168 0.58597 0.60992 0.63014 0.65973 0.67718 0.71550 0.72107 0.77416 0.78753 0.79898 0.80886 0.84508 0.84636 0.86947 0.89077 0.92667 0.93848 0.94162 0.96101 0.97013 1.00791 1.01144 1.02677 1.05930 1.06675 1.07967 1.08319 1.11520 1.11954 1.13157 1.16176 1.16566 1.17514 1.20189 1.20619 1.23683 1.26079 1.31209 1.33501 1.35480 1.42152 1.44854 1.48106 1.52394 1.66101 22.35514 22.43952 22.52890 22.60071 22.61319 22.62180 22.67601 22.68449 22.69386 22.70225 31.43255 31.44710 31.53566 41.55182 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.252639 0.042782 -0.409983 -0.654247 0.023574 -0.429815 -0.431116 -0.406104 -0.403416 -0.383765 -0.553813 0.149324 -0.821188 0.294847 0.185779 0.195983 0.191941 0.216289 0.197251 0.197814 0.189255 0.184479 0.200323 0.197482 0.191379 0.201436 0.242209 0.231409 0.234872 0.254555 0.283817 0.342542 0.296742 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 O N N N C C C C C C C C C C -0.252639 0.042782 -0.126167 -0.014962 0.209354 -0.041891 -0.017576 -0.019035 -0.018614 0.005096 -0.110168 0.149324 -0.100352 0.294847 0.00000 6.67669819e-02 1.58458998e+00 1.82674535e+00 1.83209269e+02 -1.49306321e+01 1.20000568e+02 6.63038196e+00 8.24868223e+00 1.09519962e+02 -18.1437 -9.8012 -0.0009 -0.0006 0.0005 9.1936 16.9373 27.6979 37.4515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3351 27.4828 37.3415 72.2400 112.7769 117.7800 147.5834 180.7691 211.7256 236.0413 252.0621 279.3777 310.3016 313.8593 357.1060 415.0032 426.9697 436.6278 453.1234 481.2737 498.2305 541.2729 570.4605 590.5728 633.8499 711.5452 771.9614 780.6029 812.1971 841.3739 843.8805 887.6546 905.7261 928.1647 939.4268 958.5233 986.4811 1011.8273 1039.7583 1048.1023 1052.5371 1066.7282 1080.4902 1092.2159 1112.5495 1144.7353 1172.3009 1200.1028 1246.5673 1254.6538 1260.0338 1270.7348 1281.8261 1295.0691 1309.2810 1319.8641 1331.5481 1336.7395 1339.3278 1342.6337 1357.3819 1381.9206 1443.5994 1454.4279 1459.2509 1461.3079 1462.0098 1467.6636 1475.0273 1476.5987 1507.5143 1600.1162 1604.8649 1682.4638 2928.5862 2950.1241 2953.3692 2956.2493 2959.7692 2960.8620 2966.3849 2967.4179 3013.2232 3020.1296 3023.9837 3025.8921 3030.4055 3039.6077 3051.1494 3097.8112 3416.4194 3537.6189 3696.9791 4.5903 3.5959 3.1888 2.9891 3.6252 3.3657 1.4326 2.1236 1.9258 2.5384 1.4504 3.9665 3.2045 1.9808 2.2653 2.2204 2.9435 2.1963 1.7521 1.5776 1.5262 1.7392 2.2891 3.6339 4.0407 8.4128 2.2374 1.5825 2.8415 2.3273 1.7790 1.5600 1.5765 2.3155 2.2088 2.3002 1.7045 1.5634 2.4850 1.8727 1.1066 2.2809 1.6534 2.2251 2.6046 2.6602 1.4318 1.4789 1.2563 1.2913 1.4109 1.5430 1.8085 2.3245 1.2863 1.4364 1.3768 1.5437 1.5559 1.4935 1.4969 1.2247 1.1142 1.1518 1.1027 1.0910 1.0899 1.0812 1.0964 1.0470 1.5186 1.6109 3.0126 5.5123 1.0811 1.0417 1.0606 1.0620 1.0636 1.0635 1.0628 1.0632 1.0988 1.0974 1.0984 1.0960 1.1004 1.1033 1.0957 1.0947 1.0746 1.0459 1.1034 0.0007 0.0016 0.0026 0.0092 0.0272 0.0275 0.0184 0.0409 0.0509 0.0833 0.0543 0.1824 0.1818 0.1150 0.1702 0.2253 0.3162 0.2467 0.2120 0.2153 0.2232 0.3002 0.4389 0.7467 0.9565 2.5095 0.7856 0.5681 1.1044 0.9707 0.7464 0.7242 0.7620 1.1753 1.1485 1.2452 0.9773 0.9431 1.5828 1.2121 0.7223 1.5292 1.1373 1.5639 1.8995 2.0539 1.1593 1.2550 1.1502 1.1976 1.3198 1.4680 1.7508 2.2970 1.2992 1.4743 1.4383 1.6252 1.6444 1.5862 1.6250 1.3780 1.3680 1.4355 1.3834 1.3726 1.3726 1.3722 1.4055 1.3451 2.0333 2.4300 4.5716 9.1934 5.4632 5.3418 5.4506 5.4684 5.4897 5.4934 5.5099 5.5160 5.8778 5.8974 5.9178 5.9123 5.9538 6.0059 6.0102 6.1896 7.3897 7.7121 8.8853 15.0628 4.4234 0.8805 1.5520 1.5904 5.4200 1.7360 0.6945 0.0895 1.7306 13.3388 0.8479 14.5109 3.3243 4.1229 0.0437 23.3641 8.5247 181.3003 106.6662 2.6868 35.5921 40.7284 13.3642 12.6628 16.8851 0.1987 0.0076 4.0159 2.4169 3.8917 6.8915 3.2351 0.6541 1.6617 9.6792 6.1682 1.6922 35.2686 0.6472 0.0672 9.8935 3.5177 52.3288 1.1055 88.8447 4.7672 21.1949 1.0892 0.4729 3.3506 40.5821 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