Gaussian 09 GINC-KIMIK2031 CBGUSER 000138246 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:7,5,6,9,10,3,4,8,11,2,1/E:(2,3)(6,7)/CRV:9.2,11.1/rA:28N1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28954.inp" -scrdir="/scratch/" chk=000138246.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 000138246 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 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 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 3 4 8 12 5 13 14 6 15 16 7 17 18 7 19 20 21 22 9 23 24 10 25 26 11 27 28 1.1604 1.5348 1.5345 1.5276 1.0989 1.527 1.0976 1.0966 1.527 1.0941 1.0973 1.5255 1.0958 1.0969 1.5256 1.0971 1.0959 1.0958 1.097 1.526 1.0974 1.0971 1.5286 1.0949 1.0974 1.4688 1.0961 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 2 2 2 9 9 23 8 8 8 10 10 25 9 9 9 11 11 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 4 8 12 8 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 110.8526 110.6735 107.9063 110.6827 108.2019 108.4153 111.6612 109.9025 109.9636 109.1434 109.2126 106.8318 111.6721 111.4733 110.1684 106.6428 109.4036 107.3217 111.649 109.6293 109.4134 109.646 109.45 106.9366 111.6493 109.4533 109.6779 109.4042 109.6076 106.9319 111.5796 109.6773 109.421 109.6791 109.4109 106.9603 111.2463 110.1901 109.3955 109.6131 109.4547 106.8365 111.1088 111.2568 109.9398 107.2823 109.9613 107.1827 111.0767 109.8983 109.8561 109.5386 109.2914 107.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 11 11 10 10 15 15 -1 -2 180.0886 estimate D2E/DX2|estimate D2E/DX2 180.0846 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 4 4 4 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 9 23 24 9 23 24 9 23 24 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 54.6208 -66.6481 176.0192 177.8297 56.5609 -60.7718 -63.6966 175.0346 57.7019 -54.6172 -173.7934 67.1725 -177.8209 63.0029 -56.0312 63.5207 -55.6555 -174.6897 178.4385 -59.7787 57.3918 -58.2542 63.5286 -179.3009 60.2747 -177.9425 -60.772 -54.7909 -176.5 66.5234 66.9173 -54.7917 -171.7683 -176.6235 61.6674 -55.3092 54.7802 -66.5038 176.4741 176.7805 55.4965 -61.5255 -67.4496 171.2665 54.2444 54.4669 176.2047 -66.758 176.1664 -62.0959 54.9415 -66.8262 54.9116 171.9489 -54.4574 -176.1941 66.7734 66.855 -54.8817 -171.9142 -176.192 62.0713 -54.9612 -178.4424 62.0938 -56.4825 59.4398 -60.024 -178.6002 -57.4304 -176.8942 64.5295 178.4662 -60.1561 57.4274 -59.7234 61.6543 179.2378 56.5188 177.8964 -64.5201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4738 LenP2D= 16397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00388 0.00411 0.00541 0.00575 0.00622 0.01873 0.01957 0.03408 0.03593 0.03702 0.03721 0.03910 0.04227 0.04574 0.04664 0.04826 0.04846 0.04885 0.04909 0.04988 0.05525 0.05641 0.05989 0.06052 0.06289 0.06467 0.07970 0.08077 0.08104 0.08132 0.08161 0.08246 0.08286 0.08394 0.08549 0.08775 0.11991 0.12052 0.12177 0.12446 0.14129 0.16020 0.16245 0.16279 0.17378 0.20895 0.21694 0.22512 0.24219 0.27457 0.27792 0.28327 0.29357 0.29518 0.29600 0.29667 0.30528 0.33214 0.33766 0.33853 0.33963 0.33970 0.33997 0.34004 0.34014 0.34026 0.34037 0.34096 0.34118 0.34138 0.34149 0.34254 0.34296 0.34323 0.35726 0.36265 1.20743 RFO step: Lambda=-8.52819431D-08. 1 2 0.00087169 0.00000088 0.00000047 0.00000009 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 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 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 2.25569 2.93336 2.93304 2.92920 2.10449 2.92250 2.09982 2.09510 2.92530 2.09234 2.10043 2.92375 2.09270 2.09755 2.92292 2.09756 2.09271 2.09261 2.09772 2.91933 2.09956 2.09943 2.93926 2.08848 2.09188 2.78397 2.09302 2.09288 1.92066 1.92711 1.87845 1.96866 1.88046 1.88537 1.95995 1.89835 1.91426 1.90493 1.92168 1.86191 1.95528 1.92800 1.89600 1.91186 1.90640 1.86386 1.94102 1.92143 1.90638 1.92526 1.90450 1.86345 1.94674 1.90467 1.91878 1.90453 1.92470 1.86232 1.93716 1.92563 1.90517 1.92423 1.90560 1.86442 1.99884 1.90171 1.89312 1.91019 1.89843 1.85620 1.94152 1.93198 1.91800 1.90002 1.90485 1.86569 1.97390 1.91674 1.91710 1.89488 1.89484 1.86289 3.12610 3.13532 0.95639 -1.15388 3.09905 3.14087 1.03059 -0.99966 -1.08825 3.08466 1.05441 -0.95120 -3.08787 1.15636 -3.11171 1.03481 -1.00414 1.09219 -1.04447 -3.08343 3.00208 -1.13551 0.87822 -1.12416 1.02143 3.03516 0.95227 3.09787 -1.17159 -0.97127 -3.11059 1.13178 1.13521 -1.00411 -3.04492 -3.10974 1.03412 -1.00669 0.96727 -1.13832 3.10794 3.11309 1.00750 -1.02943 -1.13425 3.04334 1.00641 0.96016 3.09845 -1.14104 3.09727 -1.04763 0.99607 -1.14400 0.99429 3.03799 -0.96087 -3.09997 1.14007 1.14480 -0.99430 -3.03744 -3.09815 1.04594 -0.99720 -3.04733 1.12099 -0.93581 1.09484 -1.02003 -3.07683 -0.92637 -3.04124 1.18514 -3.13691 -1.01727 1.02643 -1.00343 1.11621 -3.12328 1.02707 -3.13648 -1.09278 -0.00002 -0.00006 0.00008 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00005 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00001 0.00007 0.00003 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00005 0.00011 0.00000 -0.00002 -0.00004 -0.00001 0.00005 0.00005 -0.00005 0.00002 -0.00004 -0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00006 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00004 0.00000 0.00005 -0.00003 -0.00005 -0.00001 0.00009 -0.00001 -0.00005 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00014 -0.00023 -0.00009 -0.00018 -0.00015 -0.00007 -0.00016 -0.00013 -0.00002 -0.00011 -0.00008 0.00001 0.00000 0.00001 -0.00008 -0.00009 -0.00008 -0.00004 -0.00005 -0.00003 -0.00025 -0.00027 -0.00025 -0.00024 -0.00026 -0.00025 -0.00031 -0.00032 -0.00031 0.00008 0.00005 0.00008 0.00019 0.00016 0.00019 0.00014 0.00012 0.00014 0.00003 0.00003 0.00002 0.00006 0.00006 0.00005 0.00002 0.00002 0.00001 -0.00008 -0.00002 -0.00004 -0.00002 0.00004 0.00002 -0.00008 -0.00002 -0.00005 0.00004 0.00000 0.00002 0.00006 0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00026 0.00022 0.00029 0.00026 0.00022 0.00029 0.00032 0.00027 0.00034 0.00018 0.00019 0.00018 0.00022 0.00022 0.00022 0.00019 0.00019 0.00019 0.00001 -0.00021 0.00027 -0.00010 0.00003 -0.00002 -0.00003 0.00013 -0.00005 0.00003 0.00003 -0.00001 0.00006 0.00008 0.00006 0.00005 0.00006 0.00002 0.00010 0.00016 0.00002 0.00004 -0.00014 0.00001 0.00009 0.00007 0.00005 0.00004 0.00002 -0.00005 0.00001 -0.00018 0.00000 0.00021 0.00003 0.00002 -0.00003 0.00023 -0.00024 -0.00001 0.00008 -0.00006 -0.00008 -0.00010 0.00001 0.00014 0.00025 -0.00024 0.00002 -0.00015 0.00012 0.00000 -0.00013 0.00015 -0.00006 0.00013 -0.00009 0.00002 0.00000 -0.00022 0.00021 0.00002 0.00000 0.00000 -0.00020 0.00015 0.00014 0.00004 -0.00021 0.00010 0.00000 -0.00002 0.00001 -0.00011 -0.00001 0.00012 -0.00015 -0.00003 0.00003 0.00010 0.00008 -0.00002 0.00026 0.00009 -0.00034 -0.00067 -0.00065 -0.00059 -0.00092 -0.00091 -0.00036 -0.00069 -0.00067 -0.00005 0.00006 -0.00003 0.00013 0.00024 0.00015 -0.00002 0.00009 0.00000 -0.00019 -0.00017 0.00011 -0.00033 -0.00031 -0.00003 -0.00030 -0.00027 0.00000 0.00033 0.00051 0.00064 0.00053 0.00072 0.00085 0.00052 0.00071 0.00084 0.00013 -0.00005 -0.00012 0.00004 -0.00014 -0.00021 0.00016 -0.00001 -0.00009 -0.00017 -0.00030 -0.00031 -0.00041 -0.00054 -0.00055 -0.00043 -0.00056 -0.00057 0.00003 0.00030 0.00030 0.00022 0.00049 0.00048 0.00027 0.00054 0.00053 0.00159 0.00173 0.00158 0.00150 0.00165 0.00150 0.00148 0.00162 0.00147 0.00107 0.00107 0.00105 0.00098 0.00098 0.00096 0.00106 0.00107 0.00104 -0.00006 -0.00020 0.00034 -0.00007 0.00000 -0.00001 -0.00005 0.00011 -0.00005 0.00000 0.00000 -0.00001 0.00004 0.00007 0.00007 0.00003 0.00004 0.00001 0.00008 0.00022 -0.00001 0.00001 -0.00009 -0.00001 0.00007 0.00005 0.00003 0.00003 -0.00003 0.00006 0.00001 -0.00020 -0.00003 0.00020 0.00008 0.00007 -0.00008 0.00026 -0.00029 -0.00004 0.00013 -0.00005 -0.00008 -0.00012 -0.00001 0.00013 0.00031 -0.00021 0.00000 -0.00018 0.00009 -0.00003 -0.00014 0.00017 -0.00002 0.00012 -0.00012 -0.00001 0.00000 -0.00022 0.00021 0.00006 -0.00002 -0.00003 -0.00016 0.00015 0.00019 0.00001 -0.00026 0.00009 0.00009 -0.00003 -0.00004 -0.00011 -0.00001 0.00010 -0.00012 -0.00002 0.00005 0.00008 0.00005 -0.00004 0.00012 -0.00014 -0.00043 -0.00085 -0.00080 -0.00066 -0.00108 -0.00104 -0.00038 -0.00080 -0.00076 -0.00004 0.00006 -0.00002 0.00005 0.00015 0.00007 -0.00006 0.00004 -0.00004 -0.00044 -0.00043 -0.00014 -0.00058 -0.00057 -0.00028 -0.00061 -0.00060 -0.00031 0.00040 0.00057 0.00072 0.00072 0.00088 0.00104 0.00066 0.00083 0.00098 0.00016 -0.00002 -0.00010 0.00010 -0.00008 -0.00016 0.00018 0.00000 -0.00008 -0.00025 -0.00032 -0.00035 -0.00043 -0.00050 -0.00053 -0.00051 -0.00058 -0.00062 0.00007 0.00031 0.00031 0.00028 0.00052 0.00052 0.00028 0.00051 0.00052 0.00185 0.00195 0.00187 0.00176 0.00187 0.00179 0.00180 0.00190 0.00182 0.00125 0.00126 0.00123 0.00120 0.00121 0.00118 0.00125 0.00126 0.00123 2.25563 2.93316 2.93338 2.92913 2.10449 2.92249 2.09977 2.09521 2.92525 2.09234 2.10043 2.92375 2.09274 2.09761 2.92299 2.09759 2.09275 2.09262 2.09781 2.91955 2.09955 2.09944 2.93917 2.08847 2.09194 2.78402 2.09305 2.09291 1.92063 1.92716 1.87847 1.96846 1.88043 1.88557 1.96003 1.89842 1.91418 1.90519 1.92139 1.86187 1.95541 1.92795 1.89592 1.91174 1.90640 1.86399 1.94134 1.92122 1.90639 1.92508 1.90460 1.86342 1.94660 1.90484 1.91876 1.90466 1.92458 1.86232 1.93716 1.92541 1.90538 1.92430 1.90558 1.86440 1.99868 1.90186 1.89331 1.91019 1.89817 1.85629 1.94162 1.93195 1.91796 1.89990 1.90484 1.86579 1.97378 1.91672 1.91716 1.89496 1.89489 1.86285 3.12622 3.13518 0.95596 -1.15473 3.09825 3.14021 1.02951 -1.00070 -1.08863 3.08386 1.05365 -0.95124 -3.08781 1.15634 -3.11166 1.03496 -1.00407 1.09214 -1.04443 -3.08347 3.00164 -1.13594 0.87808 -1.12474 1.02086 3.03488 0.95167 3.09727 -1.17190 -0.97087 -3.11003 1.13250 1.13593 -1.00323 -3.04388 -3.10908 1.03495 -1.00571 0.96743 -1.13834 3.10784 3.11320 1.00742 -1.02959 -1.13407 3.04335 1.00633 0.95991 3.09813 -1.14139 3.09684 -1.04812 0.99554 -1.14452 0.99370 3.03737 -0.96080 -3.09966 1.14038 1.14508 -0.99378 -3.03692 -3.09786 1.04646 -0.99668 -3.04548 1.12294 -0.93394 1.09661 -1.01816 -3.07504 -0.92458 -3.03935 1.18696 -3.13566 -1.01601 1.02766 -1.00223 1.11741 -3.12210 1.02832 -3.13522 -1.09155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.005252 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.092011e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 3 4 8 12 5 13 14 6 15 16 7 17 18 7 19 20 21 22 9 23 24 10 25 26 11 27 28 1.1937 1.5523 1.5521 1.5501 1.1137 1.5465 1.1112 1.1087 1.548 1.1072 1.1115 1.5472 1.1074 1.11 1.5467 1.11 1.1074 1.1074 1.1101 1.5448 1.111 1.111 1.5554 1.1052 1.107 1.4732 1.1076 1.1075 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 8 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 2 2 2 9 9 23 8 8 8 10 10 25 9 9 9 11 11 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 4 8 12 8 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 110.0457 110.415 107.6275 112.7959 107.7425 108.0238 112.2968 108.7672 109.6789 109.1443 110.1039 106.6796 112.0296 110.466 108.6325 109.5413 109.2289 106.7915 111.2124 110.09 109.2276 110.3092 109.1199 106.768 111.5399 109.1296 109.9382 109.1217 110.2771 106.7033 110.9914 110.3303 109.1583 110.2504 109.183 106.8235 114.5252 108.9601 108.4678 109.4457 108.7721 106.3523 111.2411 110.6942 109.8932 108.8628 109.1399 106.8963 113.0962 109.8211 109.8419 108.5685 108.5661 106.7358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 11 10 15 -1 179.1124 -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 4 4 4 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 8 8 8 25 25 25 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 9 23 24 9 23 24 9 23 24 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 54.7972 -66.1127 177.5625 179.9585 59.0486 -57.2762 -62.3521 176.738 60.4131 -54.4998 -176.9217 66.2548 -178.2877 59.2903 -57.5331 62.578 -59.844 -176.6675 172.0066 -65.0599 50.3182 -64.4097 58.5238 173.902 54.5612 177.4948 -67.1271 -55.6498 -178.2239 64.8461 65.0428 -57.5313 -174.4613 -178.1751 59.2508 -57.6791 55.4206 -65.2209 178.0716 178.3672 57.7257 -58.9818 -64.9878 174.3706 57.6632 55.013 177.5278 -65.3767 177.4606 -60.0246 57.0708 -65.5465 56.9683 174.0638 -55.054 -177.6151 65.3212 65.5922 -56.969 -174.0326 -177.5107 59.9282 -57.1355 -174.599 64.2279 -53.6181 62.7299 -58.4432 -176.2892 -53.0773 -174.2504 67.9036 -179.7315 -58.2853 58.8103 -57.4923 63.9539 -178.9506 58.8467 -179.7071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:7,5,6,9,10,3,4,8,11,2,1/E:(2,3)(6,7)/CRV:9.2,11.1/rA:28N1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.981361 0.000000 7.360271 1.534808 0.000000 6.122320 1.534527 2.527281 0.000000 8.507707 2.533294 1.527010 2.950975 0.000000 7.464485 2.533204 2.951039 1.526988 2.523153 0.000000 8.601696 2.961228 2.525385 2.525446 1.525475 1.525567 0.000000 4.917045 1.527587 2.518850 2.518759 3.881781 3.881762 4.365159 0.000000 3.485131 2.520286 3.878857 2.968700 5.053392 4.394904 5.287268 1.526040 0.000000 2.629242 3.877769 5.037237 4.388019 6.366481 5.867157 6.684700 2.519029 1.528573 0.000000 1.160423 4.991181 6.304867 5.265521 7.523944 6.678660 7.703268 3.820906 2.471597 1.468820 0.000000 5.996890 1.098908 2.144847 2.148455 2.779927 2.782864 3.333742 2.145161 2.744696 4.148849 5.096477 0.000000 7.582171 2.169663 1.097640 2.823804 2.153108 3.375437 2.816733 2.733818 4.167000 5.150792 6.489717 3.058597 0.000000 7.559175 2.169643 1.096570 3.478040 2.153203 3.938673 3.466923 2.767956 4.173667 5.161233 6.478244 2.460353 1.761913 0.000000 5.393689 2.186525 3.486300 1.094058 3.927424 2.117923 3.442742 2.807387 2.651241 4.072747 4.675533 2.473398 3.840776 4.323411 0.000000 6.300765 2.172561 2.831870 1.097323 3.384329 2.156188 2.824902 2.733612 3.275124 4.472065 5.412479 3.063033 2.687564 3.834806 1.765210 0.000000 9.448812 3.478328 2.157967 3.936989 1.095815 3.467877 2.156831 4.670431 5.968307 7.188547 8.424279 3.781729 2.447822 2.492503 4.960883 4.191164 0.000000 8.602697 2.823406 2.156031 3.375578 1.096917 2.817613 2.155152 4.226041 5.245392 6.609004 7.674924 2.622995 3.055895 2.448815 4.168295 4.067821 1.761922 0.000000 7.509468 2.823903 3.375850 2.156662 2.817289 1.097107 2.154789 4.226744 4.576016 6.101402 6.798235 2.626843 4.060753 4.183978 2.409478 3.058035 3.815035 2.669119 0.000000 7.807731 3.478670 3.937153 2.158660 3.467669 1.095942 2.156517 4.671001 5.004910 6.426374 7.111035 3.785825 4.181355 4.970818 2.452253 2.449111 4.290068 3.815279 1.762122 0.000000 9.520700 3.946302 3.470174 3.470231 2.157198 2.157302 1.095772 5.404179 6.266431 7.703450 8.666670 4.133482 3.813878 4.288167 4.256397 3.821227 2.500711 2.452287 2.451596 2.500153 0.000000 8.851583 3.386788 2.818870 2.818920 2.154874 2.154825 1.097041 4.569477 5.564647 6.847376 7.921508 4.027712 2.667262 3.813076 3.795244 2.676531 2.451621 3.057240 3.056940 2.451138 1.762256 0.000000 5.240525 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2S 27 H 1S 2S 28 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.16035 0.82968 0.94697 0.72574 0.98335 0.91820 0.84519 0.17778 0.19787 0.21099 1.17429 0.81410 0.72406 0.53675 0.86781 0.86715 0.90060 -0.01348 -0.02644 0.10654 1.17426 0.81418 0.72335 0.62122 0.87017 0.89534 0.91260 0.07283 0.17150 0.21990 1.17424 0.81420 0.72307 0.62309 0.89434 0.88542 0.90341 0.12524 0.12501 0.20816 1.17425 0.81422 0.72391 0.60901 0.88831 0.88271 0.90768 0.12715 0.09546 0.19315 1.17425 0.81421 0.72310 0.61462 0.86495 0.90008 0.91396 0.06027 0.15575 0.20510 1.17425 0.81426 0.72518 0.60114 0.89751 0.87161 0.90913 0.13901 0.07088 0.18912 1.17425 0.81413 0.72334 0.64172 0.87413 0.89268 0.91380 0.06664 0.16149 0.20684 1.17424 0.81421 0.72591 0.61182 0.84504 0.90869 0.92652 0.02452 0.14865 0.21533 1.17421 0.81420 0.72808 0.63621 0.85585 0.90710 0.94616 0.05921 0.14168 0.18637 1.17463 0.81368 0.78408 0.32304 0.89099 0.84336 0.79494 0.16045 0.18238 0.21087 0.52152 0.26356 0.51844 0.28065 0.52021 0.27637 0.52313 0.26143 0.51847 0.27892 0.52012 0.27728 0.51905 0.28119 0.51882 0.28302 0.52003 0.27637 0.52030 0.27480 0.51873 0.28690 0.51840 0.27237 0.51918 0.27428 0.51982 0.23922 0.51706 0.25528 0.50990 0.23941 0.51002 0.24100 3.8070 2.0919 0.7971 4.4164 -95.3525 -69.0294 -66.9437 -9.7644 -3.8119 -0.5389 -18.2440 8.0791 10.1648 -9.7644 -3.8119 -0.5389 135.1911 0.8065 -0.3216 -4.8220 45.4576 17.3843 -9.4087 0.1151 -0.6044 2.9970 -4325.5044 -486.2312 -151.7981 -212.2138 -82.1699 0.8925 -7.7812 1.1208 2.0868 -678.9812 -589.7006 -108.2388 -11.5184 0.5871 1.1837 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 0 134.1137 AuxInfo=1/0/N:7,5,6,9,10,3,4,8,11,2,1/E:(2,3)(6,7)/CRV:9.2,11.1/rA:28N1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.156443 0.000000 7.501944 1.552269 0.000000 6.477509 1.552099 2.543659 0.000000 8.719713 2.573494 1.546521 2.983694 0.000000 7.854499 2.570548 2.975985 1.548002 2.549652 0.000000 8.941302 3.011621 2.552847 2.558689 1.547184 1.546740 0.000000 5.009381 1.550066 2.547713 2.583798 3.936497 3.958721 4.444985 0.000000 3.567836 2.603307 3.950859 3.175610 5.170936 4.604116 5.477662 1.544840 0.000000 2.666788 3.966528 5.092782 4.621715 6.468203 6.103494 6.882927 2.558676 1.555389 0.000000 1.193661 5.126517 6.402848 5.573141 7.684755 7.007455 7.982154 3.881270 2.527318 1.473214 0.000000 6.142636 1.113650 2.167197 2.168573 2.810051 2.809551 3.376911 2.170519 2.793125 4.206479 5.203479 0.000000 7.737906 2.180388 1.111175 2.820062 2.180268 3.385428 2.830048 2.765835 4.253063 5.229256 6.603130 3.084170 0.000000 7.590972 2.190382 1.108678 3.506732 2.190795 3.984648 3.514738 2.764630 4.174804 5.117822 6.468389 2.498536 1.780746 0.000000 5.771829 2.199251 3.511529 1.107218 3.989513 2.183768 3.513016 2.838079 2.843527 4.304501 5.002091 2.507531 3.834556 4.358503 0.000000 6.705590 2.178719 2.819398 1.111502 3.394224 2.182908 2.838065 2.797227 3.511456 4.749802 5.766008 3.084167 2.640217 3.828068 1.781131 0.000000 9.644082 3.529843 2.189666 3.988841 1.107408 3.512693 2.193058 4.733461 6.085349 7.279365 8.568581 3.818612 2.502307 2.526892 5.037539 4.220493 0.000000 8.768106 2.852457 2.180458 3.396014 1.109974 2.829633 2.179641 4.264926 5.323815 6.669096 7.792013 2.634789 3.093980 2.504806 4.224110 4.076602 1.779784 0.000000 7.870480 2.850386 3.390500 2.180488 2.829952 1.109981 2.179280 4.287010 4.751339 6.301363 7.096060 2.635006 4.070240 4.221856 2.495575 3.095187 3.840634 2.657489 0.000000 8.276865 3.526599 3.980909 2.189028 3.512547 1.107415 2.192262 4.765655 5.250433 6.720206 7.511384 3.818215 4.210804 5.032298 2.514869 2.503655 4.358295 3.840107 1.779049 0.000000 9.893622 4.016528 3.515068 3.519056 2.193293 2.191879 1.107361 5.500122 6.475105 7.918939 8.972643 4.200008 3.841120 4.358616 4.352432 3.847785 2.538582 2.502022 2.500421 2.535860 0.000000 9.196791 3.421517 2.832754 2.839275 2.180209 2.180140 1.110068 4.635486 5.754460 7.050391 8.204203 4.063257 2.657177 3.840561 3.840980 2.667076 2.503017 3.092389 3.092290 2.502916 1.780464 0.000000 5.327614 2.180877 2.818889 2.809557 4.245029 4.236951 4.597691 1.111041 2.182602 2.819414 4.183080 3.088177 2.577894 3.162228 3.163799 2.563748 4.917989 4.814542 4.807736 4.906796 5.700563 4.517694 0.000000 5.276728 2.174388 2.690636 3.524633 4.155232 4.738678 4.994173 1.110968 2.173796 2.730650 4.120330 2.532082 2.981269 2.439478 3.865393 3.774607 4.801711 4.390064 4.968687 5.650912 6.011670 5.228293 1.778678 0.000000 3.609987 2.905172 4.352339 2.894407 5.419865 4.333411 5.410731 2.194222 1.105175 2.179943 2.758616 3.199271 4.558608 4.814025 2.276855 3.129413 6.390872 5.640895 4.558703 4.768273 6.381882 5.620122 2.519330 3.097865 0.000000 3.628638 2.812411 4.205889 3.485967 5.255085 4.697651 5.641441 2.185338 1.106973 2.184876 2.773986 2.544195 4.756678 4.330083 3.062202 4.105548 6.220079 5.173647 4.581617 5.404732 6.541348 6.113766 3.099687 2.561279 1.777059 0.000000 3.200329 4.273747 5.246095 4.795146 6.682958 6.334012 7.020791 2.790134 2.194142 1.107579 2.106248 4.763037 5.145081 5.339581 4.575800 4.662209 7.418433 7.053693 6.710406 6.876021 8.100059 7.013089 2.594745 3.037147 2.541376 3.101713 0.000000 3.200001 4.221456 5.140159 5.180540 6.563546 6.595715 7.211260 2.794626 2.194354 1.107503 2.106162 4.357671 5.337756 4.924417 5.015305 5.374673 7.287279 6.697795 6.731380 7.337419 8.237026 7.426899 3.174383 2.503750 3.097636 2.537750 1.777566 0.000000 3.1385676 0.3754505 0.3473667 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4707 LenP2D= 16243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.61D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -445.086655030470 -445.141759090276 -0.055104059806 -445.311250885300 -0.169491795024 -444.758566788502 0.552684096798 -445.298865308586 -0.540298520084 -445.370507027713 -0.071641719128 -445.370683559787 -0.000176532074 -445.370730735963 -0.000047176176 -445.370738490261 -0.000007754297 -445.371000445880 -0.000261955619 -445.371000781984 -0.000000336104 -445.371000699926 0.000000082059 -445.371000802664 -0.000000102739 -445.371000807067 -0.000000004403 -445.371000807294 -0.000000000226 -445.371000807298 -0.000000000005 -445.371000807296 0.000000000003 -445.371000807 17 4.435535015838e+02 -2.224441726775e+03 7.398806614690e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49780069e+00 8.23002225e-01 3.13601035e-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 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 -0.056769154 -0.043542003 -0.018345176 0.000274434 0.002098469 0.008509833 0.001031365 -0.000455453 -0.003128160 0.004082568 -0.004552502 -0.005589968 0.003930509 0.002791630 0.000771184 0.003228225 -0.002337240 0.002969427 0.004469673 -0.002191299 -0.001254810 -0.002024324 -0.003808865 -0.004432068 -0.001871320 0.001153066 0.002100672 -0.007423240 -0.002553909 -0.004381506 0.050673808 0.044616285 0.019877403 -0.000274372 -0.001299131 -0.008488306 -0.001018045 0.000863890 0.008051107 -0.002526208 0.007172004 -0.002634526 -0.008181193 -0.002528563 -0.000687148 -0.000958025 0.002216966 0.008070950 0.006207909 0.004914871 0.000569920 0.000275248 -0.000676499 -0.008098876 -0.000350967 -0.001486189 -0.007797854 0.000943495 -0.007448528 0.002239032 0.007260105 -0.002955340 -0.001313751 0.000795093 0.000736442 0.008082137 0.001572846 0.001053293 0.007921323 -0.001579290 0.007672002 -0.003031277 0.002532927 -0.005296198 0.001650379 -0.000430222 -0.001188137 -0.005778000 -0.001146181 0.000758451 0.006712435 -0.002725665 0.006272489 -0.002564375 0.056769154 0.011857873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -445.379092797716 -445.379124286809 -0.000031489093 -445.379124438157 -0.000000151349 -445.379124652638 -0.000000214481 -445.379124677922 -0.000000025284 -445.379124694320 -0.000000016397 -445.379124694450 -0.000000000130 -445.379124694461 -0.000000000011 -445.379124694 8 4.428356493075e+02 -2.202380725403e+03 7.292836067500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 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 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 -14.010445 -9.946568 -9.946224 -9.914459 -9.902953 -9.902208 -9.891071 -9.890836 -9.890342 -9.890267 -9.889263 -0.833475 -0.761045 -0.738053 -0.690210 -0.666734 -0.633055 -0.565200 -0.543832 -0.520209 -0.494331 -0.462534 -0.442025 -0.422385 -0.396290 -0.394411 -0.384022 -0.377523 -0.364538 -0.342519 -0.329895 -0.322857 -0.316468 -0.303120 -0.297325 -0.296450 -0.288242 -0.285327 -0.284604 -0.272284 -0.257605 -0.253985 -0.010204 -0.005872 0.061712 0.078690 0.092926 0.096029 0.101813 0.109462 0.110020 0.122129 0.128451 0.132223 0.140763 0.145133 0.164912 0.176993 0.181787 0.184349 0.186866 0.189357 0.192061 0.195622 0.200447 0.212231 0.214632 0.220686 0.232676 0.241195 0.249100 0.257062 0.272423 0.282583 0.289259 0.298356 0.305992 0.318096 0.329877 0.347219 0.353790 0.358493 0.361041 0.365760 0.376803 0.384938 0.410349 0.433663 0.434957 0.444336 0.466013 0.471053 0.480533 0.501011 0.508070 0.509765 0.531751 0.565421 0.587060 0.608091 0.635424 0.701052 0.714344 0.749976 0.780440 0.812514 0.835812 0.878106 0.924478 0.941985 0.950383 0.963119 0.989255 1.003890 1.014166 1.031369 1.061371 1.080865 1.110621 1.125967 1.131146 1.151059 1.170910 1.182379 1.195592 1.200142 1.247410 1.269449 1.297301 1.357695 1.406451 1.437353 1.535661 22.430609 22.496814 22.563532 22.600102 22.606746 22.642852 22.669299 22.672761 22.687055 22.695248 31.487113 22.047985 15.950173 15.956560 15.958044 15.959068 15.957414 15.957784 15.957968 15.958283 15.958292 15.958492 2.207978 1.307733 1.392621 1.416582 1.394967 1.484579 1.381724 1.380556 1.301460 1.075773 1.339994 0.896285 0.945896 0.990978 1.035441 1.069606 1.146810 1.069454 1.194088 1.150388 1.334565 1.215714 1.215750 1.410559 1.598168 1.144586 1.438036 1.419054 1.071474 1.399358 1.367585 1.775078 1.715459 1.206157 1.016194 1.101877 1.056607 1.015579 1.071819 1.114854 1.148107 1.097932 0.998739 1.024522 1.160909 1.398545 1.251289 1.347628 1.283901 1.267250 1.398659 1.282531 1.367354 1.366755 1.240053 1.214885 1.239294 1.436265 1.271258 1.406066 1.549904 1.448768 1.229509 1.206662 1.387812 1.449791 1.657742 1.856865 1.495601 1.376601 1.519770 1.558972 1.616081 1.728067 1.548989 1.619034 2.234168 1.866216 1.864644 2.354222 2.206210 2.032987 2.108255 2.141396 2.181375 2.348988 2.096495 1.679298 2.005568 1.865147 1.679624 1.917821 2.059755 1.846994 3.548205 3.191198 3.036897 3.342636 3.110395 3.075346 3.107779 3.042778 2.834163 3.172001 2.891372 2.936081 2.611836 2.631654 2.656636 2.624127 2.671299 2.693291 2.714447 2.670915 2.685870 2.725399 2.730877 3.647885 2.920018 2.842479 2.858965 2.952068 57.419010 57.419365 57.415691 57.410266 57.411105 57.383468 57.374091 57.382114 57.384294 57.382484 80.061158 4.428356493075D+02 PT958.400S 2017-07-12T16:55:42.000+02:00 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 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 0.003877 0.048613 -0.475335 -0.476195 -0.415854 -0.426295 -0.392082 -0.469025 -0.394950 -0.449078 -0.178428 0.214919 0.200905 0.203423 0.215434 0.202614 0.202598 0.199755 0.198161 0.203601 0.204897 0.194374 0.209231 0.206545 0.240958 0.227666 0.250692 0.248980 0.00000 -9.90221 -9.89107 -9.89084 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.16043 0.82964 0.95264 0.74879 0.98411 0.88752 0.83922 0.18342 0.21272 0.22291 1.17435 0.81412 0.72270 0.55773 0.85544 0.85903 0.89289 -0.00757 -0.01653 0.11728 1.17431 0.81420 0.72217 0.63576 0.86141 0.88644 0.90455 0.07136 0.16962 0.20556 1.17430 0.81422 0.72220 0.63621 0.88257 0.87802 0.89432 0.12547 0.13030 0.19201 1.17430 0.81424 0.72253 0.62804 0.87768 0.87615 0.89865 0.12221 0.10335 0.18575 1.17430 0.81424 0.72247 0.62968 0.85379 0.89177 0.90679 0.06009 0.15431 0.19591 1.17431 0.81428 0.72374 0.62071 0.88942 0.86003 0.90185 0.14248 0.07209 0.18445 1.17431 0.81416 0.72191 0.65621 0.86124 0.88743 0.90514 0.05961 0.15513 0.18947 1.17430 0.81423 0.72518 0.62782 0.83243 0.89880 0.92180 0.03704 0.15321 0.20818 1.17425 0.81423 0.72723 0.64403 0.84158 0.90582 0.94051 0.05495 0.14335 0.18488 1.17468 0.81374 0.78823 0.33666 0.89236 0.81992 0.78284 0.14805 0.18728 0.21560 0.51512 0.29241 0.51283 0.29666 0.51525 0.28821 0.51699 0.27543 0.51256 0.30021 0.51502 0.28692 0.51348 0.29351 0.51329 0.29500 0.51491 0.28571 0.51523 0.28399 0.51328 0.29844 0.51271 0.28775 0.51330 0.29556 0.51433 0.25324 0.51263 0.26807 0.50492 0.24665 0.50501 0.24807 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 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 -0.021401 0.030550 -0.445371 -0.449627 -0.402908 -0.403370 -0.383371 -0.424617 -0.392994 -0.430819 -0.159352 0.192465 0.190504 0.196540 0.207572 0.187226 0.198061 0.193014 0.191702 0.199378 0.200784 0.188281 0.199540 0.191136 0.232431 0.219291 0.248435 0.246919 0.00000 1.58416168e+00 7.34518433e-01 3.29751486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0265 1.8670 0.8381 4.5167 -97.7844 -68.4635 -67.5039 -8.6593 -4.2328 -0.4355 -19.8671 9.4538 10.4133 -8.6593 -4.2328 -0.4355 164.6105 -2.9442 0.7836 -7.0692 38.4244 21.0430 -7.5451 -0.9663 -0.4935 2.5754 -4731.2533 -477.4780 -157.5414 -147.7849 -115.8613 43.9258 -6.0296 -9.2643 4.1864 -699.0548 -633.8519 -109.1052 -10.0844 -1.8077 13.9310 0 -445.3791247 6.409E-9 3.052E-5 -14.7707076,7.0286371,7.7420706,-6.4379827,-3.1469784,-0.3237757 C01 [X(C10H17N1)] 1.5841617 0.7345184 0.3297515 @ 0.000012105 0.000010868 0.000002488 -0.000019366 0.000123308 -0.000048521 -0.000019169 -0.000066105 0.000051043 0.000029778 -0.000062889 0.000046126 -0.000042107 -0.000040199 -0.000014083 -0.000036539 0.000002540 -0.000037179 0.000008498 0.000029249 0.000003218 0.000107217 0.000018039 0.000067758 -0.000065539 -0.000026552 -0.000008683 0.000025001 -0.000003624 -0.000007513 -0.000014020 -0.000063634 -0.000001642 0.000008540 0.000001974 -0.000005559 -0.000017096 0.000011168 -0.000006358 0.000000504 0.000035321 -0.000023081 0.000003737 -0.000007213 -0.000028145 0.000008784 0.000005296 -0.000002027 0.000002608 0.000020547 0.000026684 0.000002567 0.000025373 -0.000024428 0.000006634 -0.000003837 -0.000024230 0.000010346 -0.000008948 0.000000248 0.000008581 0.000021711 -0.000024120 0.000014141 -0.000014606 0.000024457 -0.000002849 -0.000020357 0.000010860 -0.000032967 0.000004977 0.000006322 -0.000011395 -0.000001799 0.000013286 0.000006245 0.000004845 -0.000026132 0.000008879 -0.000002235 0.000020301 -0.000003118 0.000006782 0.000008910 134.1137 AuxInfo=1/0/N:7,5,6,9,10,3,4,8,11,2,1/E:(2,3)(6,7)/CRV:9.2,11.1/rA:28N1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000138246 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:7,5,6,9,10,3,4,8,11,2,1/E:(2,3)(6,7)/CRV:9.2,11.1/rA:28N1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2694.inp" -scrdir="/scratch/" chk=000138246-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 000138246 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 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 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 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 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| 0.000343 0.000082 0.089400 0.026686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.766756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 584.8823381263 144 332 144 42 42 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 28 28 28 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 0 134.1137 AuxInfo=1/0/N:7,5,6,9,10,3,4,8,11,2,1/E:(2,3)(6,7)/CRV:9.2,11.1/rA:28N1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.156444 0.000000 7.501944 1.552268 0.000000 6.477510 1.552099 2.543660 0.000000 8.719712 2.573494 1.546520 2.983694 0.000000 7.854499 2.570548 2.975985 1.548002 2.549653 0.000000 8.941301 3.011620 2.552847 2.558689 1.547184 1.546741 0.000000 5.009382 1.550067 2.547713 2.583798 3.936497 3.958721 4.444985 0.000000 3.567835 2.603308 3.950860 3.175611 5.170936 4.604117 5.477662 1.544841 0.000000 2.666787 3.966528 5.092783 4.621715 6.468203 6.103494 6.882927 2.558677 1.555389 0.000000 1.193661 5.126518 6.402848 5.573142 7.684755 7.007455 7.982154 3.881271 2.527318 1.473214 0.000000 6.142636 1.113651 2.167197 2.168573 2.810051 2.809551 3.376911 2.170519 2.793125 4.206478 5.203479 0.000000 7.737906 2.180387 1.111175 2.820062 2.180268 3.385429 2.830048 2.765834 4.253063 5.229256 6.603130 3.084170 0.000000 7.590972 2.190381 1.108678 3.506732 2.190795 3.984648 3.514737 2.764629 4.174804 5.117823 6.468389 2.498536 1.780746 0.000000 5.771828 2.199251 3.511530 1.107219 3.989513 2.183768 3.513016 2.838079 2.843527 4.304501 5.002091 2.507531 3.834556 4.358503 0.000000 6.705590 2.178718 2.819398 1.111501 3.394224 2.182909 2.838065 2.797227 3.511456 4.749801 5.766007 3.084167 2.640217 3.828068 1.781131 0.000000 9.644082 3.529842 2.189666 3.988841 1.107408 3.512693 2.193058 4.733461 6.085349 7.279365 8.568581 3.818612 2.502307 2.526892 5.037539 4.220493 0.000000 8.768106 2.852456 2.180458 3.396014 1.109974 2.829633 2.179640 4.264926 5.323815 6.669096 7.792013 2.634789 3.093981 2.504806 4.224109 4.076602 1.779785 0.000000 7.870480 2.850386 3.390501 2.180489 2.829952 1.109981 2.179280 4.287011 4.751339 6.301363 7.096060 2.635006 4.070240 4.221856 2.495575 3.095187 3.840635 2.657489 0.000000 8.276864 3.526598 3.980909 2.189027 3.512547 1.107415 2.192262 4.765655 5.250432 6.720206 7.511384 3.818215 4.210804 5.032298 2.514868 2.503655 4.358295 3.840106 1.779049 0.000000 9.893623 4.016529 3.515069 3.519056 2.193293 2.191880 1.107362 5.500122 6.475106 7.918940 8.972643 4.200009 3.841121 4.358616 4.352433 3.847786 2.538582 2.502023 2.500421 2.535861 0.000000 9.196791 3.421517 2.832754 2.839274 2.180210 2.180141 1.110069 4.635486 5.754460 7.050391 8.204203 4.063257 2.657177 3.840561 3.840981 2.667076 2.503017 3.092389 3.092291 2.502916 1.780464 0.000000 5.327614 2.180877 2.818889 2.809557 4.245029 4.236951 4.597691 1.111041 2.182603 2.819415 4.183080 3.088177 2.577894 3.162228 3.163799 2.563747 4.917989 4.814542 4.807736 4.906796 5.700563 4.517693 0.000000 5.276727 2.174388 2.690637 3.524633 4.155232 4.738678 4.994172 1.110968 2.173796 2.730650 4.120329 2.532082 2.981269 2.439478 3.865393 3.774607 4.801711 4.390064 4.968687 5.650911 6.011671 5.228293 1.778678 0.000000 3.609987 2.905172 4.352340 2.894407 5.419866 4.333411 5.410731 2.194222 1.105174 2.179943 2.758616 3.199271 4.558607 4.814025 2.276855 3.129412 6.390873 5.640895 4.558704 4.768273 6.381883 5.620122 2.519330 3.097865 0.000000 3.628638 2.812412 4.205889 3.485967 5.255085 4.697650 5.641440 2.185339 1.106973 2.184876 2.773986 2.544195 4.756678 4.330083 3.062201 4.105547 6.220079 5.173646 4.581616 5.404732 6.541348 6.113766 3.099688 2.561279 1.777060 0.000000 3.200329 4.273747 5.246096 4.795146 6.682958 6.334013 7.020790 2.790134 2.194142 1.107579 2.106248 4.763037 5.145081 5.339581 4.575800 4.662209 7.418433 7.053692 6.710406 6.876021 8.100059 7.013089 2.594745 3.037146 2.541376 3.101713 0.000000 3.200001 4.221456 5.140159 5.180540 6.563545 6.595715 7.211259 2.794626 2.194354 1.107504 2.106162 4.357671 5.337755 4.924417 5.015305 5.374672 7.287279 6.697794 6.731380 7.337419 8.237027 7.426899 3.174383 2.503749 3.097636 2.537750 1.777566 0.000000 C10H17N 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 0 134.1137 AuxInfo=1/0/N:7,5,6,9,10,3,4,8,11,2,1/E:(2,3)(6,7)/CRV:9.2,11.1/rA:28N1CCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1385672 0.3754505 0.3473667 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= 5050 NPrTT= 25035 LenC2= 4707 LenP2D= 16243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.61D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -445.118595280835 -445.159451079201 -0.040855798366 -445.301477998197 -0.142026918996 -444.601269863160 0.700208135037 -445.286718421820 -0.685448558660 -445.379104703386 -0.092386281566 -445.379166136473 -0.000061433087 -445.379252036792 -0.000085900319 -445.379263881115 -0.000011844324 -445.379227260198 0.000036620918 -445.379227297318 -0.000000037120 -445.379227275947 0.000000021371 -445.379227350377 -0.000000074431 -445.379227353761 -0.000000003383 -445.379227353782 -0.000000000022 -445.379227353781 0.000000000001 -445.379227354 16 4.428351833675e+02 -2.202380167070e+03 7.292834182228e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034432. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.92D-15 1.15D-09 XBig12= 1.19D+02 3.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.92D-15 1.15D-09 XBig12= 9.36D+01 3.05D+00. 84 vectors produced by pass 2 Test12= 4.92D-15 1.15D-09 XBig12= 4.48D-01 1.03D-01. 84 vectors produced by pass 3 Test12= 4.92D-15 1.15D-09 XBig12= 1.64D-04 1.18D-03. 34 vectors produced by pass 4 Test12= 4.92D-15 1.15D-09 XBig12= 1.84D-08 4.46D-05. 3 vectors produced by pass 5 Test12= 4.92D-15 1.15D-09 XBig12= 1.43D-12 1.14D-07. 1 vectors produced by pass 6 Test12= 4.92D-15 1.15D-09 XBig12= 4.81D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 374 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.443 6.699 99.917 -2.302 -2.015 86.097 191.005 22.959 165.894 -10.262 -7.524 154.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1016.400S 2017-07-12T17:01:09.000+02:00 -14.01044 -9.94657 -9.94622 -9.91446 -9.90297 -9.90221 -9.89108 -9.89085 -9.89035 -9.89028 -9.88928 -0.83347 -0.76106 -0.73806 -0.69021 -0.66673 -0.63305 -0.56520 -0.54383 -0.52021 -0.49433 -0.46254 -0.44203 -0.42241 -0.39629 -0.39441 -0.38403 -0.37752 -0.36454 -0.34252 -0.32989 -0.32286 -0.31647 -0.30312 -0.29733 -0.29645 -0.28824 -0.28533 -0.28460 -0.27228 -0.25761 -0.25399 -0.01020 -0.00587 0.06171 0.07869 0.09291 0.09603 0.10181 0.10946 0.11002 0.12213 0.12845 0.13221 0.14076 0.14513 0.16491 0.17699 0.18179 0.18435 0.18687 0.18936 0.19206 0.19562 0.20044 0.21223 0.21463 0.22069 0.23267 0.24119 0.24910 0.25705 0.27242 0.28258 0.28925 0.29835 0.30599 0.31810 0.32987 0.34719 0.35378 0.35847 0.36103 0.36576 0.37678 0.38493 0.41035 0.43366 0.43495 0.44432 0.46600 0.47105 0.48052 0.50101 0.50806 0.50977 0.53175 0.56538 0.58706 0.60809 0.63543 0.70104 0.71430 0.74997 0.78042 0.81249 0.83580 0.87810 0.92445 0.94198 0.95038 0.96312 0.98925 1.00389 1.01417 1.03137 1.06135 1.08086 1.11061 1.12597 1.13114 1.15105 1.17090 1.18237 1.19558 1.20015 1.24742 1.26945 1.29730 1.35769 1.40646 1.43735 1.53567 22.43060 22.49681 22.56353 22.60009 22.60674 22.64285 22.66929 22.67275 22.68704 22.69524 31.48711 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 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 -0.021410 0.030109 -0.445372 -0.449536 -0.402724 -0.403348 -0.383612 -0.424516 -0.392944 -0.430828 -0.159342 0.192564 0.190537 0.196549 0.207582 0.187266 0.198054 0.193022 0.191725 0.199374 0.200817 0.188350 0.199529 0.191113 0.232419 0.219270 0.248432 0.246920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.021410 0.222673 -0.058285 -0.054688 -0.011648 -0.012249 0.005554 -0.033873 0.058745 0.064524 -0.159342 0.00000 -1.55610133e+00 -7.92167928e-01 3.30005933e-01 1.37443165e+02 6.69906292e+00 9.99166328e+01 -2.30177858e+00 -2.01468305e+00 8.60972560e+01 -17.8871 0.0003 0.0004 0.0004 1.5760 13.0939 39.0252 56.7286 70.0936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5023 56.6675 70.0231 107.1753 150.4642 200.2599 221.7027 246.2285 315.6363 347.0404 372.4862 427.6185 434.1543 449.7916 539.7128 550.8691 729.9169 771.2355 783.0453 816.9028 841.7144 881.3811 888.6314 911.5875 923.4539 964.3696 1008.2164 1018.9038 1048.2917 1052.6138 1057.6536 1084.9538 1097.6025 1114.7646 1126.8387 1165.8153 1187.0074 1234.4335 1249.6584 1255.4651 1259.6735 1274.0771 1288.6929 1292.6385 1313.2641 1323.8670 1335.0646 1338.4458 1340.3496 1342.2886 1357.9835 1361.8407 1446.7948 1456.3004 1461.0285 1463.8230 1464.6025 1470.2575 1476.4155 1481.2175 2196.6041 2932.6797 2946.7324 2951.5216 2958.3105 2965.1734 2965.7329 2966.2192 2985.1716 2996.3556 2999.1088 3015.5150 3024.9932 3027.3802 3028.8149 3035.6592 3040.9479 3067.4954 3.3117 2.3899 4.8001 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