Gaussian 09 GINC-KIMIK2025 CBGUSER 000029790 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.24959999999987 0 1 AuxInfo=1/0/N:18,19,15,13,16,14,17,10,12,5,4,9,7,11,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:33SNN2C3CC3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s5;s7;s2;s1s9;s3s10;s4;s7;s13s14;s9;s11;s16;s17s18;s5;s5;s10;s10;s12;s12;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3828.inp" -scrdir="/scratch/" chk=000029790.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029790 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 0 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 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 R34 R35 R36 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 6 11 8 10 26 8 12 5 6 13 8 20 21 7 9 14 11 16 12 22 23 17 24 25 15 27 15 28 29 18 30 19 31 19 32 33 1.7152 1.7152 1.3619 1.4317 1.0125 1.3089 1.4956 1.4969 1.4094 1.3954 1.4928 1.0955 1.0974 1.3958 1.4514 1.4196 1.3958 1.4195 1.5361 1.0939 1.0937 1.4095 1.0953 1.0951 1.3862 1.0873 1.3974 1.0875 1.0863 1.3973 1.0875 1.3954 1.0866 1.3861 1.0863 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 8 8 10 8 5 5 6 4 4 4 8 8 20 1 1 4 6 6 9 2 2 3 7 7 11 2 2 2 12 12 22 1 1 9 3 3 3 10 10 24 4 4 15 7 7 15 13 13 14 9 9 18 11 11 19 16 16 19 17 17 18 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 11 10 26 26 12 6 13 13 8 20 21 20 21 21 4 7 7 9 14 14 3 5 5 11 16 16 12 22 23 22 23 23 9 17 17 10 24 25 24 25 25 15 27 27 15 28 28 14 29 29 18 30 30 19 31 31 19 32 32 18 33 33 93.2494 110.0697 126.1761 123.7228 103.8645 122.7253 118.2102 119.0645 111.4421 111.4391 110.2277 109.2204 108.8074 105.503 126.8101 111.459 121.7309 111.9192 117.7104 130.3704 116.8648 121.1578 121.9667 111.9169 130.3766 117.7064 101.2498 111.3018 111.6984 111.4144 111.6145 109.3929 111.4555 126.8102 121.7343 107.8892 109.2723 109.5196 110.9419 110.9618 108.2374 120.4973 120.5706 118.932 120.7757 120.1707 119.0536 120.2211 120.0429 119.736 120.7708 120.1762 119.053 119.0581 120.9103 120.0316 120.2384 119.7411 120.0205 120.4919 119.6301 119.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 6 6 10 10 26 26 8 8 8 26 26 26 12 12 8 8 8 6 6 6 13 13 13 5 5 13 13 5 5 6 6 4 4 20 20 21 21 1 1 4 4 6 6 14 14 6 6 9 9 7 7 16 16 7 7 11 11 2 2 2 22 22 22 23 23 23 1 1 9 9 4 4 27 27 7 7 28 28 9 9 30 30 11 11 31 31 16 16 32 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 6 6 11 11 8 8 8 8 10 10 10 10 10 10 8 8 12 12 12 5 5 5 5 5 5 6 6 6 6 13 13 13 13 8 8 8 8 8 8 7 7 7 7 9 9 9 9 14 14 14 14 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 4 7 9 17 3 5 3 5 12 22 23 12 22 23 2 5 10 24 25 8 20 21 8 20 21 1 7 1 7 15 27 15 27 2 3 2 3 2 3 9 14 9 14 11 16 11 16 15 28 15 28 1 17 1 17 18 30 18 30 3 24 25 3 24 25 3 24 25 19 31 19 31 14 29 14 29 13 29 13 29 19 32 19 32 18 33 18 33 17 33 17 33 -179.9503 0.0285 -0.0253 179.9831 -0.5911 178.2394 -178.606 0.2244 1.8759 -116.6216 120.7814 179.9494 61.4519 -61.1451 -1.0737 -179.894 2.2046 -118.5084 123.0864 -89.9868 32.3027 149.093 90.0029 -147.7075 -30.9172 -0.0174 -179.9942 179.9929 0.0161 -179.9983 -0.0727 -0.0082 179.9174 -86.742 92.0282 149.6988 -31.531 35.0051 -146.2247 -0.0242 -179.9859 179.9558 -0.0059 0.0055 -179.9684 179.961 -0.0129 -0.0124 179.9983 -179.9658 0.045 0.0156 -179.9922 179.9932 -0.0147 179.9938 -0.0089 0.0212 -179.9815 -2.4618 117.2004 -122.4383 115.9544 -124.3834 -4.0221 -121.4276 -1.7654 118.5959 179.9943 -0.0019 0.0035 -179.9927 -0.0098 179.9795 -179.9366 0.0528 0.0203 -179.969 -179.9903 0.0204 -0.0166 179.9853 179.9861 -0.012 0.0018 -179.9969 179.998 -0.0007 0.0047 -179.9965 -179.9971 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 10731 NPrTT= 54396 LenC2= 9528 LenP2D= 30721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.04D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00173 0.00372 0.01144 0.01573 0.01625 0.01705 0.01785 0.01833 0.01919 0.01937 0.01983 0.02011 0.02030 0.02034 0.02044 0.02156 0.02181 0.02186 0.02191 0.02208 0.02220 0.02275 0.02420 0.04607 0.04744 0.04943 0.05667 0.06021 0.06517 0.08243 0.08709 0.10319 0.11209 0.11556 0.13878 0.14196 0.15361 0.15998 0.16000 0.16001 0.16007 0.16018 0.16042 0.16735 0.22010 0.22087 0.22169 0.22415 0.22778 0.23559 0.24653 0.24948 0.25066 0.25134 0.25779 0.26281 0.27241 0.28526 0.31937 0.32733 0.32993 0.33805 0.34038 0.34177 0.34223 0.34270 0.34330 0.34545 0.35106 0.35111 0.35140 0.35219 0.35231 0.35245 0.35410 0.37595 0.39635 0.40322 0.40486 0.40809 0.41529 0.43501 0.44291 0.45253 0.45485 0.45636 0.45786 0.46470 0.47361 0.48759 0.50944 0.63078 RFO step: Lambda=-1.25808902D-08. 1 2 0.00012484 0.00000001 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.45017 3.44710 2.64737 2.80099 1.92682 2.49130 2.84825 2.87650 2.67514 2.67650 2.86968 2.08773 2.09058 2.69824 2.76533 2.67955 2.69781 2.67992 2.97980 2.09554 2.08706 2.66184 2.09097 2.08542 2.68230 2.07223 2.65961 2.07025 2.06953 2.66187 2.07072 2.66936 2.06843 2.68455 2.06966 2.06997 1.56174 1.90237 2.14152 2.14994 1.85076 2.13031 2.11401 2.03886 1.99201 1.94552 1.90616 1.85750 1.89043 1.86728 2.18055 1.96166 2.14094 1.96999 2.07475 2.23843 2.02429 2.10056 2.15678 1.96690 2.24565 2.07064 1.75763 1.94268 1.94961 1.95448 1.96349 1.89444 1.96448 2.18764 2.13107 1.86443 1.89786 1.91525 1.94320 1.96177 1.88065 2.12307 2.07142 2.08867 2.08534 2.09729 2.10054 2.10338 2.08692 2.09287 2.09140 2.09510 2.09668 2.06383 2.11470 2.10465 2.10395 2.09108 2.08816 2.10548 2.08584 2.09186 -3.12704 0.00480 -0.00490 3.13886 -0.13569 3.06373 -2.84707 0.35235 0.19687 -1.87761 2.28483 2.90574 0.83126 -1.28949 -0.00436 3.07733 0.13265 -1.96635 2.26376 -1.21205 0.89300 2.95257 1.92743 -2.25070 -0.19113 -0.00601 -3.13690 3.13761 0.00672 -3.14039 0.00894 -0.00080 -3.13465 -0.68517 2.51882 -2.83862 0.36537 1.44206 -1.63714 -0.00362 -3.14049 3.12848 -0.00839 -0.00015 -3.13958 3.13618 -0.00326 0.00393 3.14067 -3.13213 0.00462 0.00385 -3.13982 -3.13966 -0.00015 3.13910 -0.00127 -0.00022 -3.14060 -0.19777 1.87191 -2.29936 1.86812 -2.34538 -0.23347 -2.27570 -0.20602 1.90590 3.13968 -0.00351 0.00045 3.14045 -0.00336 -3.13888 3.13042 -0.00510 0.00172 3.13721 -3.13502 0.00048 0.00028 -3.14056 3.14066 -0.00019 -0.00039 3.13998 -3.14039 -0.00002 0.00003 -3.14034 3.14087 0.00051 -0.00001 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 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 -0.00011 -0.00011 0.00005 0.00004 0.00000 -0.00002 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0.00002 0.00001 -0.00006 0.00028 0.00020 0.00002 -0.00001 -0.00001 -0.00026 -0.00028 -0.00029 -0.00004 0.00003 0.00006 0.00004 0.00002 -0.00001 -0.00007 0.00001 0.00006 -0.00001 0.00008 -0.00003 0.00008 -0.00009 0.00002 -0.00003 -0.00003 0.00004 0.00004 -0.00019 -0.00027 -0.00010 -0.00018 -0.00022 -0.00030 0.00007 0.00005 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00005 0.00007 0.00001 -0.00001 -0.00001 -0.00003 -0.00007 -0.00005 -0.00007 -0.00005 0.00004 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00004 0.00001 0.00002 3.45008 3.44704 2.64747 2.80106 1.92683 2.49126 2.84818 2.87657 2.67516 2.67648 2.86970 2.08772 2.09056 2.69831 2.76536 2.67952 2.69786 2.67990 2.97988 2.09554 2.08705 2.66184 2.09096 2.08542 2.68231 2.07224 2.65962 2.07025 2.06952 2.66188 2.07072 2.66936 2.06844 2.68457 2.06966 2.06997 1.56176 1.90232 2.14147 2.14992 1.85080 2.13025 2.11403 2.03890 1.99196 1.94547 1.90616 1.85751 1.89044 1.86738 2.18064 1.96166 2.14084 1.96997 2.07481 2.23839 2.02430 2.10051 2.15683 1.96687 2.24564 2.07067 1.75762 1.94268 1.94955 1.95451 1.96349 1.89447 1.96449 2.18767 2.13102 1.86444 1.89788 1.91522 1.94320 1.96176 1.88068 2.12310 2.07138 2.08868 2.08535 2.09727 2.10056 2.10335 2.08690 2.09292 2.09140 2.09508 2.09670 2.06385 2.11470 2.10463 2.10393 2.09112 2.08813 2.10549 2.08584 2.09185 -3.12700 0.00474 -0.00485 3.13889 -0.13568 3.06367 -2.84679 0.35256 0.19689 -1.87761 2.28482 2.90548 0.83098 -1.28978 -0.00441 3.07736 0.13270 -1.96632 2.26378 -1.21206 0.89293 2.95259 1.92749 -2.25071 -0.19105 -0.00604 -3.13681 3.13751 0.00674 -3.14041 0.00892 -0.00076 -3.13462 -0.68537 2.51855 -2.83872 0.36519 1.44184 -1.63744 -0.00355 -3.14044 3.12845 -0.00844 -0.00018 -3.13963 3.13616 -0.00328 0.00394 3.14070 -3.13213 0.00463 0.00384 -3.13982 -3.13966 -0.00014 3.13911 -0.00126 -0.00022 -3.14060 -0.19782 1.87189 -2.29936 1.86808 -2.34540 -0.23346 -2.27568 -0.20597 1.90597 3.13970 -0.00352 0.00044 3.14041 -0.00343 -3.13892 3.13035 -0.00514 0.00176 3.13723 -3.13499 0.00048 0.00026 -3.14056 3.14064 -0.00019 -0.00040 3.13996 -3.14038 -0.00002 0.00005 -3.14030 3.14088 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.000670 0.000125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.580200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 6 11 8 10 26 8 12 5 6 13 8 20 21 7 9 14 11 16 12 22 23 17 24 25 15 27 15 28 29 18 30 19 31 19 32 33 1.8257 1.8241 1.4009 1.4822 1.0196 1.3183 1.5072 1.5222 1.4156 1.4163 1.5186 1.1048 1.1063 1.4278 1.4634 1.418 1.4276 1.4182 1.5768 1.1089 1.1044 1.4086 1.1065 1.1036 1.4194 1.0966 1.4074 1.0955 1.0951 1.4086 1.0958 1.4126 1.0946 1.4206 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 6 8 8 10 8 5 5 6 4 4 4 8 8 20 1 1 4 6 6 9 2 2 3 7 7 11 2 2 2 12 12 22 1 1 9 3 3 3 10 10 24 4 4 15 7 7 15 13 13 14 9 9 18 11 11 19 16 16 19 17 17 18 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 11 10 26 26 12 6 13 13 8 20 21 20 21 21 4 7 7 9 14 14 3 5 5 11 16 16 12 22 23 22 23 23 9 17 17 10 24 25 24 25 25 15 27 27 15 28 28 14 29 29 18 30 30 19 31 31 19 32 32 18 33 33 89.4809 108.9979 122.7 123.1822 106.041 122.0578 121.1238 116.8183 114.1339 111.4704 109.2147 106.427 108.3137 106.9873 124.9364 112.3946 122.6666 112.8724 118.8743 128.2527 115.9831 120.3531 123.5746 112.6949 128.6661 118.6389 100.7047 111.3073 111.7042 111.9834 112.4997 108.5434 112.5563 125.3425 122.1011 106.8241 108.7393 109.7358 111.337 112.4014 107.7535 121.6428 118.6836 119.6721 119.4815 120.1661 120.3519 120.515 119.5715 119.9126 119.8285 120.0403 120.1312 118.2489 121.1633 120.5878 120.5473 119.81 119.6426 120.6353 119.5096 119.855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 11 11 6 6 10 10 26 26 8 8 8 26 26 26 12 12 8 8 8 6 6 6 13 13 13 5 5 13 13 5 5 6 6 4 4 20 20 21 21 1 1 4 4 6 6 14 14 6 6 9 9 7 7 16 16 7 7 11 11 2 2 2 22 22 22 23 23 23 1 1 9 9 4 4 27 27 7 7 28 28 9 9 30 30 11 11 31 31 16 16 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 6 6 11 11 8 8 8 8 10 10 10 10 10 10 8 8 12 12 12 5 5 5 5 5 5 6 6 6 6 13 13 13 13 8 8 8 8 8 8 7 7 7 7 9 9 9 9 14 14 14 14 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 4 7 9 17 3 5 3 5 12 22 23 12 22 23 2 5 10 24 25 8 20 21 8 20 21 1 7 1 7 15 27 15 27 2 3 2 3 2 3 9 14 9 14 11 16 11 16 15 28 15 28 1 17 1 17 18 30 18 30 3 24 25 3 24 25 3 24 25 19 31 19 31 14 29 14 29 13 29 13 29 19 32 19 32 18 33 18 33 17 33 17 -179.1664 0.2751 -0.2805 179.8437 -7.7743 175.539 -163.1249 20.1884 11.2797 -107.579 130.911 166.4864 47.6278 -73.8823 -0.25 176.3182 7.6 -112.6638 129.7042 -69.4455 51.1653 169.17 110.4336 -128.9557 -10.9509 -0.3445 -179.7311 179.7716 0.3849 -179.9309 0.5124 -0.0458 -179.6025 -39.2575 144.3176 -162.6408 20.9343 82.624 -93.8009 -0.2072 -179.9367 179.249 -0.4806 -0.0085 -179.885 179.6899 -0.1866 0.225 179.9473 -179.4577 0.2647 0.2208 -179.8987 -179.8891 -0.0087 179.8575 -0.0729 -0.0126 -179.943 -11.3313 107.2526 -131.7435 107.0355 -134.3806 -13.3767 -130.3879 -11.804 109.1999 179.8906 -0.2009 0.0259 179.9344 -0.1926 -179.8445 179.3598 -0.2921 0.0984 179.7491 -179.6234 0.0273 0.0161 -179.9409 179.9464 -0.0106 -0.0222 179.9077 -179.9313 -0.0013 0.0016 -179.9281 179.9587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.24959999999987 AuxInfo=1/0/N:18,19,15,13,16,14,17,10,12,5,4,9,7,11,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:33SNN2C3CC3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s5;s7;s2;s1s9;s3s10;s4;s7;s13s14;s9;s11;s16;s17s18;s5;s5;s10;s10;s12;s12;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.069231 0.000000 3.624299 2.275728 0.000000 2.797333 3.263090 3.279078 0.000000 3.248292 2.487346 2.451577 1.496865 0.000000 1.715197 4.336287 3.696011 1.409383 2.551073 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74100 1.22738 0.97766 1.00557 1.08708 0.83766 1.79429 1.79830 1.80637 0.21052 0.20997 0.20893 0.65989 0.71086 0.81102 0.33618 0.45113 0.76300 1.15905 0.83124 0.82310 0.67310 1.06543 0.99802 1.09194 0.26723 0.21195 0.28780 1.15988 0.83022 0.89110 0.76549 0.98367 0.98230 0.92406 0.25425 0.13187 0.16055 1.17431 0.81385 0.75455 0.33780 0.88825 0.90739 0.81586 -0.21670 -0.16967 0.08820 1.17412 0.81412 0.71986 0.72371 0.89904 0.93698 0.90298 0.15456 0.21261 0.16205 1.17422 0.81363 0.73477 0.77504 0.95352 0.86323 0.85178 0.10273 0.09897 0.27867 1.17427 0.81374 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0.79412 0.09710 0.06877 0.18315 0.51089 0.23184 0.51530 0.26051 0.52229 0.25093 0.52213 0.25266 0.51944 0.25343 0.51918 0.25060 0.49651 0.20684 0.52160 0.25116 0.52029 0.24252 0.52034 0.24996 0.52059 0.24394 0.51847 0.23360 0.51985 0.24738 0.51974 0.24526 -1.9625 -2.6919 1.1178 3.5138 -91.1591 -112.7172 -118.2644 8.5166 -0.0302 -1.1285 16.2211 -5.3370 -10.8842 8.5166 -0.0302 -1.1285 -34.0144 -45.2382 13.0781 14.0587 -11.6998 38.2862 -12.3903 -6.7723 15.5921 -21.2674 -5220.1959 -1609.2502 -516.0695 84.4412 46.7078 63.3466 -15.8211 13.8257 30.4949 -1146.2661 -1083.8712 -377.7958 15.7268 -8.7907 -22.6381 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 0 252.24959999999987 AuxInfo=1/0/N:18,19,15,13,16,14,17,10,12,5,4,9,7,11,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:33SNN2C3CC3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s5;s7;s2;s1s9;s3s10;s4;s7;s13s14;s9;s11;s16;s17s18;s5;s5;s10;s10;s12;s12;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.075756 0.000000 3.943819 2.306275 0.000000 2.880546 2.984387 3.721811 0.000000 3.275638 2.533522 2.501675 1.522177 0.000000 1.825749 3.600953 4.229384 1.415623 2.570693 0.000000 2.712649 4.660358 5.602077 2.494937 3.895610 1.427846 0.000000 3.491929 1.400929 1.318342 2.552120 1.518571 3.251199 4.572797 0.000000 2.713561 5.571741 6.297376 3.751373 4.971066 2.409229 1.463350 5.464396 0.000000 4.783623 1.482220 2.476682 4.369644 3.790792 4.753451 5.782365 2.347660 6.460244 0.000000 1.824129 5.415162 5.691404 3.971280 4.830550 2.569136 2.406563 5.124887 1.427619 6.094922 0.000000 4.813479 2.356200 1.507229 4.742869 3.739744 5.151147 6.395278 2.260067 7.003506 1.576843 6.389072 0.000000 4.151221 3.678224 4.848495 1.416341 2.559646 2.412296 2.825993 3.581959 4.278612 5.144550 4.891829 5.747759 0.000000 4.058202 5.126045 6.396116 2.877096 4.399251 2.450447 1.417958 5.209995 2.592557 6.381119 3.777794 7.162000 2.454431 0.000000 4.617722 4.704210 6.074512 2.475909 3.872584 2.800210 2.440424 4.800704 3.838902 6.096398 4.822281 6.876246 1.419413 1.407405 0.000000 4.057086 6.840964 7.687500 5.057589 6.352909 3.782278 2.597252 6.843800 1.418155 7.678411 2.447443 8.318219 5.365829 3.227295 4.622913 0.000000 2.878231 6.552391 6.640659 5.353700 6.097480 3.965556 3.738985 6.261702 2.481830 7.025267 1.408586 7.228725 6.300168 5.041108 6.177564 2.856329 0.000000 4.619752 7.769366 8.414843 6.195033 7.358949 4.829714 3.845873 7.730000 2.445930 8.434698 2.803212 8.980168 6.665945 4.624525 6.010082 1.408603 2.461414 0.000000 4.156559 7.645206 7.959828 6.318041 7.251262 4.902563 4.288259 7.481134 2.836030 8.147160 2.421349 8.498741 7.061353 5.370899 6.669080 2.456899 1.412565 1.420602 0.000000 3.079563 3.387608 2.590194 2.183712 1.104777 2.849689 4.220677 2.115529 5.101532 4.435998 4.745466 4.037186 3.341092 4.914774 4.557944 6.499134 5.900733 7.382539 7.128770 0.000000 4.358525 2.977336 3.032791 2.156224 1.106285 3.456863 4.646053 2.141420 5.856419 4.257801 5.852510 4.202931 2.632505 4.872423 4.047586 7.193978 7.150941 8.281923 8.264007 1.777231 0.000000 4.593092 2.149692 3.147091 4.695161 4.378572 4.761817 5.635543 3.021564 6.098313 1.108913 5.673781 2.241706 5.522930 6.340612 6.284591 7.219098 6.464712 7.853977 7.520440 4.962481 5.022008 0.000000 5.846019 2.151163 3.311046 5.131891 4.552825 5.652107 6.606554 3.177238 7.360801 1.104423 7.101040 2.244785 5.695655 7.043261 6.629067 8.530647 8.047089 9.332037 9.116476 5.290641 4.812695 1.796777 0.000000 5.839628 3.026178 2.137202 5.487687 4.336390 6.073352 7.341544 2.947188 8.037312 2.231690 7.459736 1.106493 6.374932 8.011715 7.581733 9.364911 8.319317 10.064943 9.597847 4.636375 4.556025 3.055486 2.411346 0.000000 4.871602 3.210311 2.147772 5.402319 4.482766 5.563395 6.769883 3.066284 7.163089 2.242896 6.367599 1.103558 6.526269 7.689208 7.576710 8.433448 7.012681 8.932133 8.299185 4.605646 5.089811 2.424293 2.936567 1.785171 0.000000 4.092051 1.019630 3.237956 2.699498 2.781471 3.264572 4.082307 2.132050 5.077544 2.211542 5.162408 3.338220 3.119177 4.369623 3.947454 6.258330 6.366194 7.278111 7.324993 3.759111 3.204946 2.564472 2.700205 4.015381 4.111332 0.000000 5.042580 3.842483 4.988831 2.167816 2.750709 3.408160 3.922496 3.754962 5.374426 5.312196 5.941863 5.870183 1.096579 3.442956 2.181345 6.452079 7.349574 7.760762 8.148576 3.597649 2.365491 5.871845 5.706393 6.323377 6.769723 3.380790 0.000000 4.895419 6.104677 7.455949 3.972607 5.494746 3.448735 2.184488 6.274473 2.881566 7.303939 4.253634 8.164173 3.448564 1.095528 2.176969 3.004559 5.346361 4.395155 5.389188 5.990701 5.945437 7.178152 7.928605 9.030552 8.656287 5.288035 4.348061 0.000000 5.712420 5.467808 6.962757 3.458890 4.738116 3.895247 3.434804 5.665088 4.752114 6.858750 5.840005 7.716375 2.179074 2.171951 1.095146 5.341951 7.163059 6.749928 7.542743 5.467287 4.717864 7.091418 7.266138 8.345374 8.480095 4.660203 2.502729 2.507113 0.000000 4.895675 7.259575 8.323166 5.366330 6.781985 4.259374 2.887509 7.360955 2.183521 8.189283 3.445917 8.950862 5.386719 3.005836 4.395708 1.095777 3.952089 2.175895 3.449630 7.035411 7.511303 7.777163 8.959958 9.961796 9.162993 6.561875 6.426396 2.426417 4.919050 0.000000 3.079943 6.767903 6.534599 5.846862 6.348753 4.539512 4.591952 6.374554 3.475352 7.073087 2.185835 7.079388 6.943533 5.957775 6.995486 3.950894 1.094566 3.455438 2.183335 6.026506 7.432934 6.495267 8.126652 8.153759 6.717178 6.738001 7.944202 6.356900 8.023554 5.046649 0.000000 5.714411 8.764736 9.492770 7.179829 8.397878 5.846152 4.757342 8.783694 3.438357 9.420123 3.898382 10.024593 7.537704 5.340772 6.747486 2.171985 3.448296 1.095216 2.180971 8.444379 9.292767 8.803789 10.282926 11.110264 9.968853 8.221830 8.622982 4.915384 7.378541 2.503124 4.353886 0.000000 5.046693 8.568731 8.771507 7.365401 8.229551 5.951171 5.382870 8.393476 3.931373 8.961274 3.416463 9.253021 8.147325 6.456170 7.762854 3.445457 2.172442 2.183401 1.095381 8.048951 9.263189 8.272915 9.934729 10.353829 8.950324 8.293945 9.231653 6.428163 8.627159 4.349096 2.509120 2.507571 0.000000 0.6024269 0.2351768 0.1887912 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 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 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= 10731 NPrTT= 54396 LenC2= 9556 LenP2D= 30752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.30D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1124.25149192276 -1124.31201794516 -0.060526022400 -1124.51216859065 -0.200150645486 -1123.85082745583 0.661341134812 -1124.50617027124 -0.655342815410 -1124.58886504892 -0.082694777672 -1124.58903364169 -0.000168592779 -1124.58912893311 -0.000095291417 -1124.58915339517 -0.000024462055 -1124.58925667849 -0.000103283321 -1124.58925670097 -0.000000022479 -1124.58925699621 -0.000000295242 -1124.58925721377 -0.000000217561 -1124.58925726523 -0.000000051461 -1124.58925726772 -0.000000002493 -1124.58925726787 -0.000000000148 -1124.58925726789 -0.000000000015 -1124.58925726786 0.000000000024 -1124.58925727 18 1.121237680512e+03 -5.541458869187e+03 1.842493430460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.72118780e-01 -1.05906012e+00 4.39770278e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 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 1 1 -0.038170905 0.062975905 -0.035217984 -0.009066671 -0.027824685 -0.006453560 -0.001865992 0.008569366 0.001211469 -0.002372589 0.001388391 -0.006176124 -0.004310201 0.000558093 -0.012501409 -0.023135867 -0.025185940 0.002256614 0.010211837 -0.026533577 0.013976584 0.021961627 0.006283781 -0.019234033 0.019040621 -0.021322176 0.014567710 -0.014857958 0.002706661 0.016311817 0.032004753 0.011843250 0.004226462 0.004908914 0.019093222 0.005109603 -0.008603848 0.002349594 -0.002936193 0.011238821 0.001440096 0.003282793 0.015403698 -0.011604067 0.010572860 -0.005767828 -0.009150894 0.001716518 -0.008029426 0.004419567 -0.004300765 0.004296391 -0.020636481 0.009275865 0.001460893 0.020848785 -0.007356545 0.001719634 0.006479681 -0.000625868 -0.002501158 -0.005645597 -0.002115847 -0.002629252 -0.002614777 0.009050277 -0.009173140 0.000115979 0.001307243 -0.001677629 0.006771511 -0.001520809 0.002838070 0.004728604 0.004120971 0.000848998 -0.003220342 -0.001553087 -0.006208947 -0.000623871 -0.003198166 0.005332981 -0.002188326 0.002437985 0.000006443 -0.005890456 0.002079305 -0.000308894 -0.005912204 0.002146273 -0.001759786 0.005065859 -0.002468445 0.005172361 -0.002065165 0.002489617 0.003994050 0.004780216 -0.000481131 0.062975905 0.012974611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.61665240279 -1124.61666495225 -0.000012549460 -1124.61666461352 0.000000338731 -1124.61666505370 -0.000000440178 -1124.61666508892 -0.000000035221 -1124.61666509465 -0.000000005730 -1124.61666509492 -0.000000000274 -1124.61666509494 -0.000000000013 -1124.61666509495 -0.000000000009 -1124.61666509 9 1.119843160232e+03 -5.514820042075e+03 1.829797094664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112392 -14.006843 -13.961338 -9.957637 -9.944981 -9.944616 -9.931226 -9.930455 -9.927698 -9.926464 -9.918950 -9.917580 -9.917002 -9.916034 -9.915989 -9.914933 -9.913957 -9.913280 -9.912716 -7.713630 -5.735989 -5.731443 -5.724003 -0.889731 -0.825238 -0.783930 -0.768853 -0.743991 -0.730648 -0.699922 -0.678089 -0.661946 -0.649911 -0.624469 -0.580753 -0.554938 -0.542040 -0.539588 -0.525670 -0.507116 -0.472452 -0.459663 -0.451625 -0.441099 -0.423155 -0.411963 -0.407928 -0.396390 -0.387762 -0.382853 -0.373947 -0.372086 -0.357778 -0.355601 -0.341493 -0.333295 -0.331362 -0.328311 -0.319365 -0.315508 -0.307245 -0.297435 -0.283851 -0.275746 -0.260494 -0.236825 -0.209537 -0.199843 -0.197450 -0.169944 -0.072756 -0.044987 -0.042122 -0.016314 -0.009910 0.005704 0.041197 0.063789 0.075703 0.092919 0.096458 0.101470 0.109580 0.116112 0.117674 0.124914 0.125725 0.128796 0.136647 0.141381 0.147688 0.160836 0.164972 0.169257 0.179864 0.187435 0.196645 0.204821 0.213213 0.217848 0.222222 0.226307 0.243048 0.246124 0.252114 0.259644 0.263152 0.267273 0.272624 0.279268 0.287176 0.290466 0.301722 0.308576 0.312526 0.317138 0.325870 0.328150 0.341865 0.342509 0.351624 0.357577 0.360039 0.363789 0.366039 0.370771 0.373926 0.377012 0.387850 0.391584 0.396778 0.400279 0.404399 0.406680 0.418059 0.424702 0.435730 0.440289 0.451152 0.456368 0.465674 0.476903 0.494439 0.503383 0.506028 0.524319 0.537578 0.546317 0.554092 0.561775 0.564523 0.591144 0.596229 0.602406 0.606441 0.626316 0.634600 0.641199 0.643956 0.662553 0.683719 0.689089 0.719792 0.731155 0.740379 0.759060 0.809070 0.827624 0.835627 0.859315 0.894906 0.905590 0.910465 0.923835 0.940004 0.942223 0.948193 0.960849 0.976225 0.986624 0.998408 1.004773 1.030445 1.044328 1.061151 1.085380 1.103788 1.130512 1.150703 1.154286 1.175142 1.185390 1.204994 1.227713 1.237883 1.258072 1.321734 1.343565 1.356327 1.402754 1.433943 1.472703 1.552247 5.117950 5.151788 5.290489 7.599992 22.266554 22.449024 22.499053 22.526838 22.534111 22.559095 22.582597 22.607643 22.620261 22.645309 22.668014 22.674439 22.716593 22.733880 22.774415 22.811643 31.493433 31.592447 191.887434 121.095707 22.046254 22.047524 15.955996 15.952010 15.952990 15.954786 15.959201 15.952556 15.952450 15.954820 15.954491 15.954687 15.956203 15.954882 15.955743 15.955213 15.955997 15.958048 18.392733 17.453910 17.460026 17.471869 1.764434 1.564776 1.495852 2.039916 1.692451 1.542054 1.629027 1.627954 1.674287 1.899724 1.630824 1.484548 1.496827 1.535247 1.563939 1.557275 1.593658 1.273249 1.238181 1.233481 1.313956 1.003442 1.386119 1.353214 1.368269 1.341984 1.411531 1.075873 1.339312 1.442666 1.323215 1.436228 1.287273 1.142458 1.463895 1.151793 1.515659 1.548030 1.770695 1.291608 1.359315 1.179555 1.199882 1.237994 1.788020 1.686783 1.717012 1.424170 1.512271 1.494497 1.802857 1.646662 1.894015 2.378131 1.414050 1.705230 1.219663 1.286660 1.132506 1.117528 1.296926 1.638690 1.249491 1.311415 1.319959 1.269665 1.312792 1.571762 1.309222 1.271182 1.267261 1.219775 1.339589 1.200437 1.308222 1.586398 1.267956 1.091896 1.405595 1.362736 1.202582 1.340543 1.196417 1.295383 1.533595 1.322472 1.275070 1.353945 1.570921 1.556300 1.482928 1.717732 1.657942 1.495552 1.536636 1.955496 1.749432 1.669578 2.126545 1.492503 2.248462 1.571338 1.387682 1.714590 1.931871 2.305932 2.130779 2.047809 1.853182 1.760525 2.038867 2.187310 2.386418 1.911268 2.154307 1.755198 2.479544 1.753545 2.218271 2.106552 1.713773 2.310975 2.088632 2.140541 2.123911 2.300312 2.667178 2.234053 2.085512 3.083756 2.455937 2.041740 2.186446 2.277727 3.288131 2.283090 2.458846 2.137003 2.591088 2.148304 2.507806 2.519397 2.218820 2.381112 2.619110 2.438229 2.385558 2.921650 2.887500 2.903369 2.683555 2.903485 2.898537 3.043320 2.822159 2.972262 2.884143 2.908227 2.907393 2.754544 2.920631 2.601016 2.694132 2.892524 2.684876 2.662000 2.698285 2.695352 2.894549 2.834160 3.199449 2.859487 3.044264 2.762129 3.004357 3.285845 3.257526 2.947968 2.928121 4.081829 13.837415 13.880925 13.865729 29.885000 57.410392 57.407135 57.407413 57.409483 57.410176 57.406693 57.408885 57.404571 57.380128 57.402334 57.387865 57.396265 57.401786 57.397043 57.388126 57.383256 80.072291 80.069075 495.482959 1.119843160232D+03 PT4552.100S Wed May 3 02:11:12 2017 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 S 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 H H 0.363170 -0.408853 -0.083392 0.606157 -0.700042 -0.646565 0.445235 0.242644 0.429439 -0.394095 -0.422439 -0.498757 -0.431713 -0.424768 -0.243180 -0.387167 -0.302501 -0.241739 -0.234186 0.257274 0.224193 0.226779 0.225208 0.227131 0.230219 0.296652 0.227241 0.237194 0.229697 0.235475 0.247929 0.232770 0.234992 0.00000 -9.94462 -9.93123 -9.93045 -9.92770 -9.92646 -9.91895 -9.91758 -9.91700 -9.91603 -9.91599 -9.91493 -9.91396 -9.91328 -9.91272 -7.71363 -5.73599 -5.73144 -5.72400 -0.88973 -0.82524 -0.78393 -0.76885 -0.74399 -0.73065 -0.69992 -0.67809 -0.66195 -0.64991 -0.62447 -0.58075 -0.55494 -0.54204 -0.53959 -0.52567 -0.50712 -0.47245 -0.45966 -0.45163 -0.44110 -0.42315 -0.41196 -0.40793 -0.39639 -0.38776 -0.38285 -0.37395 -0.37209 -0.35778 -0.35560 -0.34149 -0.33329 -0.33136 -0.32831 -0.31937 -0.31551 -0.30724 -0.29743 -0.28385 -0.27575 -0.26049 -0.23682 -0.20954 -0.19984 -0.19745 -0.16994 -0.07276 -0.04499 -0.04212 -0.01631 -0.00991 0.00570 0.04120 0.06379 0.07570 0.09292 0.09646 0.10147 0.10958 0.11611 0.11767 0.12491 0.12572 0.12880 0.13665 0.14138 0.14769 0.16084 0.16497 0.16926 0.17986 0.18743 0.19665 0.20482 0.21321 0.21785 0.22222 0.22631 0.24305 0.24612 0.25211 0.25964 0.26315 0.26727 0.27262 0.27927 0.28718 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0.81414 0.75384 0.52201 0.91613 0.90341 0.78743 0.15174 -0.01947 0.23595 1.17442 0.81416 0.75604 0.53134 0.90188 0.92017 0.77781 0.09729 0.05559 0.20891 0.50450 0.23826 0.50859 0.25397 0.51529 0.26402 0.51614 0.25987 0.51424 0.26179 0.51497 0.25637 0.49253 0.19897 0.51536 0.24166 0.51587 0.24842 0.51554 0.25565 0.51623 0.25100 0.51406 0.23905 0.51553 0.25593 0.51522 0.25359 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 S 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 H H 0.233451 -0.436387 -0.109092 0.555751 -0.639681 -0.586026 0.454810 0.234831 0.444829 -0.385299 -0.366079 -0.480142 -0.465375 -0.413290 -0.232550 -0.373694 -0.306239 -0.239595 -0.237610 0.257239 0.237437 0.220696 0.223997 0.223970 0.228658 0.308502 0.242976 0.235709 0.228807 0.232766 0.246898 0.228543 0.231189 0.00000 5.24609628e-01 -8.34873608e-01 1.14879090e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3334 -2.1220 2.9199 3.8480 -109.1552 -108.5377 -121.0109 6.4319 -4.1947 3.9588 3.7461 4.3635 -8.1096 6.4319 -4.1947 3.9588 88.3912 -34.9779 17.3208 33.1272 -9.5646 61.2405 4.1285 -11.3174 20.8814 -30.2293 -5120.0673 -1803.7221 -609.0927 175.6172 -180.0100 183.4268 -64.0230 -202.8601 -63.5407 -1142.6987 -1027.2010 -467.6770 62.6702 -72.9787 56.0475 0 -1124.6166651 5.35E-9 1.431E-5 2.7851226,3.2441689,-6.0292916,4.7819249,-3.1186737,2.9432804 C01 [X(C16H14N2S1)] 0.5246096 -0.8348736 1.1487909 @ 0.000003924 -0.000012235 0.000003612 0.000000605 -0.000038124 0.000030053 0.000003712 -0.000009408 0.000038225 0.000014413 -0.000030686 0.000014294 -0.000020848 0.000002999 -0.000022131 -0.000021026 0.000052987 -0.000013274 -0.000001309 -0.000034007 -0.000001031 -0.000012749 0.000040084 -0.000041463 0.000022138 -0.000007029 0.000007236 0.000001781 0.000010278 0.000035824 -0.000011569 0.000021799 -0.000004888 -0.000007480 -0.000001886 -0.000032675 0.000003994 0.000007808 -0.000006727 0.000008160 0.000013089 -0.000008820 0.000004928 -0.000008361 -0.000002426 -0.000005929 0.000003317 -0.000007399 -0.000003223 -0.000007056 0.000004961 0.000003576 -0.000012146 0.000002779 -0.000003093 0.000011213 -0.000001243 0.000004683 0.000006448 0.000006278 0.000002470 0.000003026 0.000004466 -0.000000611 -0.000008979 0.000006181 -0.000000319 -0.000011551 -0.000000459 -0.000000015 -0.000001860 0.000009740 0.000002335 -0.000003283 0.000008813 0.000007040 -0.000002295 -0.000001399 -0.000000968 0.000003188 -0.000008506 0.000004318 0.000001952 -0.000007730 -0.000001835 0.000000935 -0.000010293 0.000000474 -0.000001485 -0.000006284 0.000000015 0.000005389 0.000004863 0.000002105 0.000004139 -0.000002862 0.000000303 0.000001742 0.000002282 252.24959999999987 AuxInfo=1/0/N:18,19,15,13,16,14,17,10,12,5,4,9,7,11,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:33SNN2C3CC3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s5;s7;s2;s1s9;s3s10;s4;s7;s13s14;s9;s11;s16;s17s18;s5;s5;s10;s10;s12;s12;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000029790 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.24959999999987 0 1 AuxInfo=1/0/N:18,19,15,13,16,14,17,10,12,5,4,9,7,11,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:33SNN2C3CC3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s5;s7;s2;s1s9;s3s10;s4;s7;s13s14;s9;s11;s16;s17s18;s5;s5;s10;s10;s12;s12;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4685.inp" -scrdir="/scratch/" chk=000029790-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 000029790 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 0 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 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| 0.000153 0.000043 0.084797 0.020624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.574718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.5631148083 226 524 226 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 252.24959999999987 AuxInfo=1/0/N:18,19,15,13,16,14,17,10,12,5,4,9,7,11,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:33SNN2C3CC3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s5;s7;s2;s1s9;s3s10;s4;s7;s13s14;s9;s11;s16;s17s18;s5;s5;s10;s10;s12;s12;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.075756 0.000000 3.943819 2.306275 0.000000 2.880546 2.984387 3.721811 0.000000 3.275638 2.533521 2.501675 1.522177 0.000000 1.825749 3.600953 4.229385 1.415623 2.570694 0.000000 2.712649 4.660358 5.602078 2.494938 3.895611 1.427846 0.000000 3.491929 1.400929 1.318342 2.552120 1.518570 3.251200 4.572797 0.000000 2.713561 5.571741 6.297376 3.751372 4.971067 2.409229 1.463350 5.464396 0.000000 4.783623 1.482221 2.476682 4.369645 3.790792 4.753451 5.782365 2.347661 6.460243 0.000000 1.824129 5.415162 5.691404 3.971280 4.830550 2.569135 2.406562 5.124887 1.427620 6.094922 0.000000 4.813479 2.356200 1.507229 4.742870 3.739744 5.151148 6.395279 2.260068 7.003506 1.576843 6.389072 0.000000 4.151221 3.678224 4.848495 1.416340 2.559646 2.412296 2.825993 3.581959 4.278611 5.144550 4.891829 5.747759 0.000000 4.058202 5.126045 6.396116 2.877096 4.399250 2.450447 1.417958 5.209995 2.592556 6.381119 3.777794 7.162000 2.454431 0.000000 4.617722 4.704210 6.074512 2.475908 3.872584 2.800210 2.440424 4.800704 3.838902 6.096399 4.822281 6.876247 1.419413 1.407404 0.000000 4.057086 6.840964 7.687500 5.057589 6.352909 3.782278 2.597252 6.843801 1.418154 7.678411 2.447442 8.318220 5.365829 3.227296 4.622913 0.000000 2.878231 6.552391 6.640659 5.353700 6.097480 3.965556 3.738984 6.261702 2.481831 7.025267 1.408586 7.228725 6.300167 5.041109 6.177564 2.856329 0.000000 4.619752 7.769366 8.414843 6.195033 7.358949 4.829714 3.845872 7.730000 2.445930 8.434698 2.803212 8.980168 6.665945 4.624525 6.010082 1.408603 2.461414 0.000000 4.156559 7.645207 7.959828 6.318041 7.251262 4.902563 4.288259 7.481135 2.836031 8.147160 2.421350 8.498741 7.061354 5.370900 6.669081 2.456899 1.412566 1.420602 0.000000 3.079563 3.387607 2.590193 2.183713 1.104777 2.849689 4.220678 2.115528 5.101533 4.435998 4.745466 4.037186 3.341092 4.914774 4.557944 6.499134 5.900733 7.382540 7.128771 0.000000 4.358525 2.977336 3.032791 2.156225 1.106285 3.456864 4.646054 2.141420 5.856419 4.257801 5.852510 4.202931 2.632505 4.872423 4.047586 7.193979 7.150941 8.281924 8.264008 1.777231 0.000000 4.593092 2.149692 3.147091 4.695161 4.378572 4.761818 5.635543 3.021565 6.098314 1.108912 5.673781 2.241706 5.522930 6.340612 6.284591 7.219098 6.464712 7.853977 7.520441 4.962481 5.022008 0.000000 5.846019 2.151163 3.311046 5.131891 4.552825 5.652108 6.606554 3.177238 7.360802 1.104424 7.101040 2.244785 5.695655 7.043261 6.629066 8.530647 8.047089 9.332037 9.116476 5.290641 4.812695 1.796777 0.000000 5.839628 3.026178 2.137202 5.487687 4.336389 6.073353 7.341545 2.947188 8.037312 2.231689 7.459736 1.106493 6.374932 8.011715 7.581733 9.364911 8.319317 10.064943 9.597848 4.636375 4.556025 3.055485 2.411346 0.000000 4.871602 3.210311 2.147771 5.402319 4.482765 5.563396 6.769883 3.066284 7.163089 2.242896 6.367599 1.103557 6.526268 7.689207 7.576709 8.433448 7.012681 8.932133 8.299186 4.605645 5.089811 2.424293 2.936567 1.785171 0.000000 4.092051 1.019630 3.237956 2.699498 2.781471 3.264572 4.082307 2.132050 5.077544 2.211543 5.162407 3.338220 3.119177 4.369623 3.947454 6.258330 6.366194 7.278111 7.324993 3.759111 3.204947 2.564471 2.700205 4.015381 4.111331 0.000000 5.042580 3.842483 4.988831 2.167816 2.750709 3.408160 3.922496 3.754962 5.374426 5.312197 5.941862 5.870183 1.096579 3.442956 2.181345 6.452079 7.349574 7.760762 8.148576 3.597649 2.365491 5.871845 5.706393 6.323377 6.769723 3.380790 0.000000 4.895419 6.104677 7.455949 3.972606 5.494745 3.448734 2.184488 6.274473 2.881565 7.303939 4.253634 8.164174 3.448564 1.095528 2.176969 3.004560 5.346361 4.395155 5.389189 5.990701 5.945437 7.178152 7.928605 9.030552 8.656287 5.288035 4.348061 0.000000 5.712420 5.467808 6.962757 3.458890 4.738116 3.895247 3.434805 5.665088 4.752114 6.858751 5.840005 7.716376 2.179075 2.171951 1.095147 5.341952 7.163060 6.749929 7.542744 5.467287 4.717864 7.091418 7.266137 8.345374 8.480095 4.660203 2.502729 2.507114 0.000000 4.895675 7.259576 8.323166 5.366330 6.781985 4.259374 2.887509 7.360956 2.183520 8.189283 3.445917 8.950862 5.386720 3.005837 4.395708 1.095776 3.952089 2.175894 3.449630 7.035412 7.511303 7.777163 8.959958 9.961796 9.162993 6.561875 6.426396 2.426417 4.919051 0.000000 3.079943 6.767903 6.534599 5.846862 6.348753 4.539512 4.591952 6.374554 3.475352 7.073086 2.185835 7.079388 6.943532 5.957775 6.995486 3.950894 1.094566 3.455439 2.183336 6.026506 7.432934 6.495267 8.126652 8.153758 6.717178 6.738000 7.944202 6.356900 8.023554 5.046649 0.000000 5.714411 8.764736 9.492770 7.179828 8.397878 5.846152 4.757341 8.783694 3.438357 9.420123 3.898382 10.024593 7.537704 5.340772 6.747486 2.171984 3.448296 1.095216 2.180970 8.444379 9.292768 8.803789 10.282926 11.110264 9.968853 8.221830 8.622981 4.915384 7.378541 2.503123 4.353886 0.000000 5.046693 8.568732 8.771507 7.365401 8.229551 5.951171 5.382869 8.393477 3.931373 8.961274 3.416463 9.253021 8.147325 6.456170 7.762853 3.445456 2.172442 2.183401 1.095380 8.048951 9.263189 8.272916 9.934729 10.353828 8.950324 8.293945 9.231653 6.428163 8.627160 4.349096 2.509121 2.507571 0.000000 C16H14N2S 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 0 252.24959999999987 AuxInfo=1/0/N:18,19,15,13,16,14,17,10,12,5,4,9,7,11,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:33SNN2C3CC3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s5;s7;s2;s1s9;s3s10;s4;s7;s13s14;s9;s11;s16;s17s18;s5;s5;s10;s10;s12;s12;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6024269 0.2351768 0.1887912 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= 10731 NPrTT= 54396 LenC2= 9556 LenP2D= 30752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.30D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1124.30544813853 -1124.33613171012 -0.030683571591 -1124.53579195022 -0.199660240104 -1124.42957321208 0.106218738140 -1124.60897547784 -0.179402265761 -1124.61535282385 -0.006377346008 -1124.61644278201 -0.001089958156 -1124.61659213444 -0.000149352436 -1124.61659772360 -0.000005589161 -1124.61661391056 -0.000016186953 -1124.61661396242 -0.000000051866 -1124.61661422870 -0.000000266275 -1124.61661442449 -0.000000195789 -1124.61661445646 -0.000000031976 -1124.61661446021 -0.000000003751 -1124.61661446027 -0.000000000055 -1124.61661446032 -0.000000000054 -1124.61661446029 0.000000000034 -1124.61661446 18 1.119843306874e+03 -5.514820140004e+03 1.829797103862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858029. 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= 25651 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= 1.09D-14 1.00D-09 XBig12= 5.46D+02 1.30D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.05D+02 1.49D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 8.22D-01 8.21D-02. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.40D-04 1.43D-03. 77 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 7.79D-08 2.23D-05. 13 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.12D-11 2.20D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.87D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.421 21.367 225.028 -26.102 15.834 120.591 470.899 40.808 485.970 -84.936 71.993 223.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2563.500S Wed May 3 02:22:13 2017 -88.11239 -14.00682 -13.96133 -9.95763 -9.94498 -9.94462 -9.93123 -9.93045 -9.92770 -9.92647 -9.91896 -9.91758 -9.91701 -9.91604 -9.91599 -9.91493 -9.91396 -9.91329 -9.91271 -7.71363 -5.73599 -5.73144 -5.72400 -0.88972 -0.82524 -0.78393 -0.76885 -0.74399 -0.73065 -0.69992 -0.67809 -0.66195 -0.64991 -0.62447 -0.58075 -0.55494 -0.54204 -0.53959 -0.52567 -0.50711 -0.47245 -0.45966 -0.45163 -0.44110 -0.42315 -0.41197 -0.40793 -0.39639 -0.38776 -0.38286 -0.37395 -0.37209 -0.35778 -0.35560 -0.34149 -0.33330 -0.33136 -0.32831 -0.31937 -0.31551 -0.30725 -0.29743 -0.28385 -0.27574 -0.26049 -0.23683 -0.20954 -0.19984 -0.19745 -0.16994 -0.07276 -0.04499 -0.04213 -0.01633 -0.00992 0.00571 0.04120 0.06379 0.07570 0.09291 0.09645 0.10148 0.10958 0.11611 0.11767 0.12492 0.12572 0.12880 0.13664 0.14138 0.14769 0.16084 0.16496 0.16925 0.17986 0.18744 0.19665 0.20483 0.21321 0.21784 0.22223 0.22635 0.24303 0.24613 0.25212 0.25959 0.26317 0.26727 0.27260 0.27930 0.28717 0.29047 0.30173 0.30860 0.31251 0.31714 0.32588 0.32814 0.34188 0.34250 0.35164 0.35758 0.36004 0.36379 0.36605 0.37076 0.37392 0.37702 0.38786 0.39160 0.39679 0.40027 0.40439 0.40667 0.41804 0.42473 0.43573 0.44029 0.45117 0.45638 0.46568 0.47690 0.49446 0.50338 0.50603 0.52431 0.53760 0.54637 0.55410 0.56177 0.56452 0.59121 0.59623 0.60244 0.60646 0.62632 0.63466 0.64121 0.64396 0.66258 0.68374 0.68911 0.71980 0.73115 0.74039 0.75907 0.80910 0.82760 0.83564 0.85933 0.89491 0.90559 0.91047 0.92384 0.94000 0.94221 0.94818 0.96084 0.97622 0.98661 0.99841 1.00478 1.03048 1.04435 1.06116 1.08538 1.10376 1.13051 1.15070 1.15427 1.17515 1.18537 1.20499 1.22775 1.23790 1.25810 1.32176 1.34358 1.35635 1.40276 1.43397 1.47272 1.55229 5.11795 5.15179 5.29051 7.60000 22.26655 22.44902 22.49906 22.52685 22.53411 22.55909 22.58259 22.60764 22.62027 22.64531 22.66802 22.67443 22.71659 22.73388 22.77441 22.81164 31.49345 31.59245 191.88744 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 S 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 H H 0.233199 -0.436387 -0.109126 0.555781 -0.639771 -0.585688 0.454634 0.234920 0.444788 -0.385260 -0.365906 -0.480145 -0.465327 -0.413442 -0.232572 -0.373767 -0.306217 -0.239571 -0.237638 0.257294 0.237486 0.220656 0.224008 0.223964 0.228627 0.308485 0.242969 0.235764 0.228812 0.232780 0.246907 0.228534 0.231207 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N C C C C C C C C C C C C C C C C 0.233199 -0.127902 -0.109126 0.555781 -0.144991 -0.585688 0.454634 0.234920 0.444788 0.059405 -0.365906 -0.027554 -0.222358 -0.177677 -0.003760 -0.140987 -0.059309 -0.011037 -0.006431 0.00000 -6.55452768e-01 6.66628757e-01 1.19097437e+00 2.60421052e+02 2.13673790e+01 2.25027738e+02 -2.61021752e+01 1.58338634e+01 1.20591298e+02 -12.2119 -2.9221 -1.4667 -0.0019 -0.0008 -0.0007 16.3170 41.3029 44.3296 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 14.3667 41.2122 44.2320 90.2411 117.0793 128.5673 157.8832 193.3274 220.0747 248.2258 276.1983 305.4627 308.7235 396.0505 429.7194 435.0320 439.4995 470.0762 488.4161 500.9561 517.9504 561.4207 582.5649 614.8217 651.6437 679.5726 697.8686 721.4653 737.6619 740.0021 754.1300 765.7704 814.2837 828.2678 866.3129 876.3864 895.8692 912.0446 925.7168 945.6829 947.3345 976.3469 979.7807 985.0241 1018.0254 1026.5162 1039.6153 1044.0738 1078.7878 1089.6164 1098.1114 1132.8789 1164.0627 1173.1829 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1.0905 1.0894 1.0948 1.0989 1.1005 1.0793 0.0006 0.0048 0.0052 0.0245 0.0323 0.0248 0.0552 0.1113 0.1205 0.1694 0.2210 0.1475 0.2922 0.7101 0.3119 0.1472 0.5551 0.7235 0.7836 0.6302 0.6278 0.7834 0.7324 1.2529 1.3920 1.8312 1.3180 1.2008 0.6649 0.9623 1.2678 0.5220 0.8362 0.5823 0.6306 1.5036 2.1003 0.7560 1.5548 1.5576 0.7375 0.8175 1.6651 0.7576 2.9984 1.6224 3.3948 2.2113 1.1614 2.0291 1.2991 1.1716 0.9091 0.8803 0.9422 1.0861 0.9580 1.4402 1.4154 1.3811 1.4766 1.4326 1.5705 2.5802 3.9468 8.2013 4.1326 2.7088 2.6200 3.2604 1.4840 1.4012 4.2439 1.5074 9.5783 10.0578 10.8642 10.2307 10.2136 5.5150 5.6442 5.6310 5.9572 6.0741 6.1075 6.2546 6.2640 6.3212 6.3266 6.4144 6.4700 6.5087 8.1388 0.8887 1.2676 3.4859 2.9111 0.4710 0.5826 1.4191 0.8014 9.5842 6.2527 2.4754 7.0808 3.1175 1.2682 14.7781 111.6548 12.1918 1.3140 1.0305 3.5531 1.0289 4.3868 1.4944 8.7465 4.8191 6.0291 8.3916 1.4535 10.9699 8.4560 23.5997 104.9532 17.1502 1.8997 0.0154 1.6386 3.6015 2.1250 11.6856 12.7022 1.3111 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