Gaussian 09 GINC-KIMIK2063 CBGUSER 000254837 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,14,4,5,13,10,6,9,7,12,8,11,3,2,1/CRV:1.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s1;s14;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3546.inp" -scrdir="/scratch/" chk=000254837.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254837 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 12 15 11 6 8 11 5 6 17 18 7 19 20 21 22 8 9 10 12 23 13 24 14 13 25 16 26 27 28 29 30 31 1.3796 1.4476 1.2196 1.4895 1.4455 1.4089 1.5318 1.5348 1.1056 1.1084 1.5048 1.1119 1.1106 1.1152 1.1094 1.4194 1.3953 1.4054 1.4069 1.0878 1.3957 1.0959 1.4972 1.3989 1.0847 1.3288 1.0919 1.0976 1.0939 1.0937 1.0831 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 8 5 5 5 6 6 17 4 4 4 7 7 19 3 3 3 4 4 21 5 5 8 3 3 7 7 7 12 8 8 13 2 2 3 1 1 9 10 10 12 11 11 16 1 1 1 27 27 28 14 14 30 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 15 8 11 11 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 8 9 9 7 10 10 12 23 23 13 24 24 3 14 14 9 13 13 12 25 25 16 26 26 27 28 29 28 29 29 30 31 31 117.6625 114.6877 121.9832 121.6508 110.0404 110.3888 109.9996 110.2869 109.9414 106.115 113.349 109.8787 109.584 108.4955 109.6934 105.5411 109.8789 107.9218 111.049 110.4558 110.7282 106.727 122.4638 118.2274 119.2939 120.053 119.8731 120.0653 119.5776 121.4481 118.9737 120.7729 119.9387 119.2805 121.4559 121.6678 116.7262 112.6063 125.7008 121.6925 118.5961 119.5752 121.828 122.4557 113.9129 123.4897 101.8015 110.3519 110.3291 110.9959 111.0295 111.9011 123.0408 123.6383 113.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 8 8 8 11 11 11 6 6 11 11 6 6 8 8 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 19 19 20 20 5 5 9 9 5 5 8 8 3 3 7 7 7 7 23 23 8 8 24 24 2 2 3 3 1 1 9 9 11 11 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 12 12 15 15 15 6 6 6 6 6 6 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 9 13 27 28 29 4 21 22 4 21 22 7 10 7 10 2 14 2 14 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 8 9 8 9 8 9 3 10 3 10 12 23 12 23 13 24 13 24 1 13 1 13 12 25 12 25 16 26 16 26 10 25 10 25 30 31 30 31 -179.0121 1.203 179.3756 61.4767 -62.6966 52.7866 -67.7122 175.6352 -112.6662 126.835 10.1824 -22.0776 156.8563 143.4286 -37.6376 175.15 -9.2318 10.701 -173.6809 39.9808 -81.5868 162.8799 161.9398 40.3722 -75.1611 -81.2911 157.1413 41.608 -61.7248 57.2294 175.2376 176.2558 -64.79 53.2182 59.5819 178.5361 -63.4557 -10.1241 171.2905 112.2152 -66.3702 -132.9628 48.4518 0.135 -178.7968 178.7059 -0.2259 179.1009 -1.1907 0.4695 -179.8222 -179.0429 1.9841 -0.1092 -179.0822 179.811 -0.3944 0.0954 179.8901 0.1912 -179.5012 179.1709 -0.5215 -84.7839 91.028 99.608 -84.5802 179.8264 -0.4885 0.0598 179.7449 176.0199 -3.1402 0.6115 -178.5486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7295 LenP2D= 24426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.27D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00374 0.00402 0.00772 0.01064 0.01328 0.01449 0.01680 0.01930 0.01977 0.02042 0.02052 0.02075 0.02089 0.02106 0.02126 0.02270 0.03057 0.03140 0.03350 0.03422 0.04112 0.04618 0.05135 0.05743 0.06132 0.07659 0.07792 0.09088 0.09303 0.09968 0.10233 0.10592 0.11994 0.14254 0.15681 0.15862 0.15991 0.16001 0.16005 0.16046 0.16120 0.16578 0.18563 0.19983 0.21188 0.22469 0.23366 0.24182 0.24618 0.24973 0.25458 0.26805 0.27658 0.27845 0.29376 0.31374 0.32025 0.32325 0.32417 0.32536 0.32757 0.32855 0.32892 0.33087 0.33967 0.34209 0.34376 0.34451 0.34992 0.35054 0.35475 0.35615 0.35924 0.37558 0.39061 0.39599 0.40859 0.43784 0.44777 0.45041 0.46864 0.47912 0.50430 0.59844 0.69443 0.85518 RFO step: Lambda=-2.02913282D-08. 1 2 0.00057894 0.00000025 0.00000065 0.00000063 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.65604 2.76685 2.40624 2.81461 2.73279 2.66891 2.90465 2.91177 2.08949 2.09006 2.88153 2.09686 2.08930 2.09621 2.07614 2.70628 2.66337 2.68448 2.66683 2.07059 2.66014 2.05942 2.84191 2.67543 2.06696 2.56723 2.07179 2.07873 2.09302 2.09319 2.06967 2.07111 2.04608 2.02730 2.10672 2.14451 1.90790 1.93280 1.93209 1.90873 1.90095 1.88087 1.94816 1.90635 1.93206 1.90628 1.91355 1.85494 1.92734 1.91763 1.90074 1.91513 1.90531 1.89731 2.13480 2.06662 2.08172 2.09637 2.11506 2.07074 2.12306 2.09469 2.06542 2.12076 2.08339 2.07876 2.14376 2.09800 2.04069 2.01949 2.18174 2.08194 2.08814 2.07415 2.12087 2.10247 2.08609 2.09149 1.83568 1.94375 1.94420 1.91410 1.91415 1.91062 2.12370 2.09348 2.06591 -3.13546 -0.00027 3.13620 1.06401 -1.07450 0.82391 -1.29100 2.91586 -2.21705 1.95122 -0.12511 -0.25090 2.84175 2.78767 -0.40286 2.82321 -0.35946 -0.21082 2.88970 0.80543 -1.30439 2.94219 2.90953 0.79972 -1.23689 -1.28859 2.88478 0.84816 -1.10712 1.00927 3.08688 3.05732 -1.10947 0.96814 1.00592 3.12231 -1.08327 -0.25855 2.89275 1.85131 -1.28058 -2.40589 0.74541 -0.04081 -3.13469 3.09099 -0.00289 3.13262 -0.01499 0.00043 3.13601 -3.08902 0.07773 0.00433 -3.11211 3.13630 0.00071 0.00062 -3.13496 -0.00323 -3.13729 3.11328 -0.02079 -0.29037 2.76603 2.89116 -0.33562 -3.13432 -0.00047 0.00066 3.13452 3.07723 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-0.00004 -0.00003 -0.00001 0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00022 0.00024 0.00002 -0.00001 0.00003 0.00069 0.00073 0.00076 0.00024 0.00028 0.00031 -0.00039 -0.00041 0.00008 0.00006 0.00066 0.00068 0.00018 0.00020 -0.00061 -0.00068 -0.00075 -0.00051 -0.00057 -0.00064 -0.00057 -0.00063 -0.00071 -0.00016 -0.00021 -0.00019 -0.00018 -0.00023 -0.00021 -0.00018 -0.00024 -0.00022 0.00090 0.00072 0.00104 0.00086 0.00101 0.00084 -0.00041 -0.00040 -0.00024 -0.00023 0.00027 0.00021 0.00011 0.00005 0.00019 0.00020 0.00017 0.00018 0.00010 0.00008 0.00016 0.00014 0.00002 0.00013 0.00001 0.00012 -0.00003 -0.00020 -0.00005 -0.00022 -0.00017 -0.00029 -0.00014 -0.00026 -0.00007 -0.00004 0.00010 0.00013 -0.00001 0.00003 -0.00002 -0.00005 -0.00006 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 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0.00021 0.00040 0.00014 0.00033 0.00000 0.00009 -0.00006 0.00003 0.00003 0.00026 -0.00017 0.00006 -0.00001 0.00002 -0.00007 -0.00010 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00008 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00010 -0.00011 0.00023 -0.00006 -0.00004 -0.00004 0.00000 0.00010 -0.00001 0.00000 0.00007 0.00006 -0.00005 -0.00003 -0.00012 0.00007 -0.00006 -0.00003 0.00008 -0.00001 0.00004 -0.00003 0.00011 -0.00012 0.00002 -0.00014 0.00018 -0.00004 0.00003 -0.00009 0.00006 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00009 0.00008 -0.00003 -0.00005 0.00004 -0.00003 -0.00001 -0.00014 0.00022 -0.00007 0.00002 -0.00002 -0.00003 0.00005 0.00002 -0.00004 -0.00005 -0.00007 0.00012 0.00030 0.00027 0.00000 -0.00006 0.00002 0.00084 0.00090 0.00091 0.00034 0.00040 0.00040 -0.00053 -0.00056 0.00001 -0.00002 0.00062 0.00071 0.00008 0.00017 -0.00067 -0.00072 -0.00081 -0.00061 -0.00065 -0.00074 -0.00063 -0.00068 -0.00077 -0.00020 -0.00028 -0.00030 -0.00018 -0.00026 -0.00028 -0.00024 -0.00032 -0.00033 0.00094 0.00086 0.00104 0.00096 0.00104 0.00095 -0.00038 -0.00036 -0.00030 -0.00028 0.00018 0.00018 0.00010 0.00010 0.00025 0.00019 0.00022 0.00016 0.00011 0.00014 0.00012 0.00015 0.00002 0.00005 0.00008 0.00011 0.00018 0.00019 0.00010 0.00011 -0.00017 -0.00020 -0.00020 -0.00023 -0.00004 0.00022 -0.00007 0.00019 2.65603 2.76687 2.40616 2.81451 2.73276 2.66892 2.90467 2.91176 2.08948 2.09006 2.88161 2.09683 2.08930 2.09622 2.07612 2.70629 2.66338 2.68450 2.66679 2.07060 2.66010 2.05941 2.84192 2.67545 2.06697 2.56724 2.07179 2.07873 2.09302 2.09319 2.06965 2.07112 2.04598 2.02719 2.10695 2.14444 1.90786 1.93276 1.93208 1.90883 1.90094 1.88087 1.94824 1.90641 1.93201 1.90625 1.91343 1.85501 1.92728 1.91760 1.90083 1.91513 1.90535 1.89728 2.13491 2.06649 2.08174 2.09623 2.11524 2.07070 2.12309 2.09460 2.06547 2.12077 2.08339 2.07876 2.14370 2.09797 2.04078 2.01957 2.18172 2.08188 2.08818 2.07411 2.12087 2.10232 2.08631 2.09142 1.83570 1.94373 1.94417 1.91415 1.91418 1.91058 2.12365 2.09340 2.06604 -3.13516 0.00000 3.13620 1.06394 -1.07448 0.82476 -1.29009 2.91677 -2.21672 1.95162 -0.12470 -0.25142 2.84119 2.78768 -0.40288 2.82383 -0.35875 -0.21074 2.88987 0.80475 -1.30511 2.94137 2.90893 0.79907 -1.23764 -1.28922 2.88410 0.84740 -1.10732 1.00899 3.08658 3.05714 -1.10973 0.96786 1.00568 3.12199 -1.08360 -0.25761 2.89361 1.85235 -1.27962 -2.40485 0.74637 -0.04119 -3.13505 3.09069 -0.00317 3.13280 -0.01481 0.00053 3.13611 -3.08876 0.07792 0.00455 -3.11195 3.13641 0.00086 0.00073 -3.13482 -0.00321 -3.13725 3.11336 -0.02068 -0.29019 2.76622 2.89126 -0.33552 -3.13449 -0.00066 0.00046 3.13429 3.07718 -0.04914 0.02102 -3.10530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.003106 0.000579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.263632e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 12 15 11 6 8 11 5 6 17 18 7 19 20 21 22 8 9 10 12 23 13 24 14 13 25 16 26 27 28 29 30 31 1.4055 1.4642 1.2733 1.4894 1.4461 1.4123 1.5371 1.5408 1.1057 1.106 1.5248 1.1096 1.1056 1.1093 1.0986 1.4321 1.4094 1.4206 1.4112 1.0957 1.4077 1.0898 1.5039 1.4158 1.0938 1.3585 1.0963 1.1 1.1076 1.1077 1.0952 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 8 5 5 5 6 6 17 4 4 4 7 7 19 3 3 3 4 4 21 5 5 8 3 3 7 7 7 12 8 8 13 2 2 3 1 1 9 10 10 12 11 11 16 1 1 1 27 27 28 14 14 30 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 15 8 11 11 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 8 9 9 7 10 10 12 23 23 13 24 24 3 14 14 9 13 13 12 25 25 16 26 26 27 28 29 28 29 29 30 31 31 117.232 116.1559 120.7062 122.8711 109.3147 110.7412 110.7004 109.3624 108.9167 107.7659 111.6214 109.226 110.699 109.2219 109.6384 106.2801 110.4285 109.8718 108.9046 109.7291 109.1662 108.708 122.3153 118.4085 119.274 120.1132 121.1843 118.6447 121.6425 120.017 118.3396 121.5108 119.3695 119.1043 122.8283 120.2067 116.9231 115.7081 125.0048 119.2861 119.6416 118.8399 121.5171 120.4624 119.524 119.8337 105.1769 111.3688 111.3943 109.67 109.673 109.4703 121.679 119.9474 118.3682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 8 8 8 11 11 11 6 6 11 11 6 6 8 8 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 19 19 20 20 5 5 9 9 5 5 8 8 3 3 7 7 7 7 23 23 8 8 24 24 2 2 3 3 1 1 9 9 11 11 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 12 12 15 15 15 6 6 6 6 6 6 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 9 13 27 28 29 4 21 22 4 21 22 7 10 7 10 2 14 2 14 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 8 9 8 9 8 9 3 10 3 10 12 23 12 23 13 24 13 24 1 13 1 13 12 25 12 25 16 26 16 26 10 25 10 25 30 31 30 -179.6486 -0.0153 179.6908 60.963 -61.5645 47.2068 -73.9686 167.0662 -127.0276 111.797 -7.1682 -14.3754 162.8203 159.722 -23.0824 161.7579 -20.5955 -12.079 165.5677 46.1475 -74.7359 168.5748 166.7041 45.8206 -70.8686 -73.831 165.2855 48.5963 -63.4333 57.8269 176.865 175.1718 -63.5681 55.4701 57.635 178.8952 -62.0667 -14.8137 165.7425 106.0721 -73.3716 -137.8471 42.7091 -2.3383 -179.6046 177.1009 -0.1655 179.4857 -0.8588 0.0246 179.6801 -176.9877 4.4534 0.2482 -178.3107 179.6965 0.0409 0.0355 -179.6202 -0.185 -179.7537 178.3776 -1.1911 -16.6368 158.482 165.6513 -19.2299 -179.5835 -0.0267 0.0377 179.5946 176.312 -2.8281 1.2084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,15,14,4,5,13,10,6,9,7,12,8,11,3,2,1/CRV:1.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s1;s14;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.291622 0.000000 5.602575 2.294740 0.000000 6.119673 4.513906 2.475730 0.000000 4.803169 4.954180 2.951078 1.531773 0.000000 6.339522 3.651212 1.489532 1.534848 2.512650 0.000000 3.616857 4.132565 2.481768 2.537281 1.504788 2.824770 0.000000 4.157708 2.818232 1.445507 2.890416 2.563588 2.471193 1.419388 0.000000 2.318408 5.055434 3.751951 3.819733 2.489496 4.201311 1.395349 2.428946 0.000000 3.708228 2.746304 2.467461 4.293413 3.843327 3.742973 2.447154 1.405402 2.806209 0.000000 6.480432 1.219571 1.408940 3.527885 4.218824 2.535156 3.701294 2.492390 4.866638 2.988483 0.000000 1.379616 4.989440 4.229710 4.954660 3.787839 5.038088 2.421665 2.784356 1.406924 2.402871 5.113723 0.000000 2.472406 4.007847 3.751965 5.164275 4.334872 4.875279 2.830715 2.435180 2.450390 1.395652 4.355535 1.398920 0.000000 7.919850 2.376130 2.474653 3.937034 5.031627 2.879770 4.876553 3.826634 6.157669 4.460904 1.497157 6.546772 5.838884 0.000000 1.447553 6.786970 6.497626 7.367205 6.140194 7.418975 4.835687 5.077747 3.658088 4.264947 7.190311 2.419314 2.871832 8.676149 0.000000 8.657292 3.201311 3.376309 4.190973 5.445681 3.537181 5.514475 4.659545 6.808280 5.403114 2.478378 7.314255 6.721827 1.328784 9.475614 0.000000 6.965310 5.499690 3.437359 1.105561 2.179121 2.180529 3.467245 3.937140 4.647561 5.341758 4.431446 5.875393 6.181203 4.568659 8.269758 4.689466 0.000000 6.417575 4.312918 2.724571 1.108427 2.176308 2.178264 2.973919 3.199163 4.197435 4.517798 3.420863 5.258342 5.408583 3.754335 7.622248 3.707186 1.769507 0.000000 5.000097 5.765867 3.613441 2.177388 1.111932 2.943572 2.135971 3.219067 2.814586 4.410823 4.978197 4.122987 4.787328 5.724893 6.365400 6.233735 2.404865 3.070004 0.000000 4.882226 5.605766 3.830130 2.172628 1.110636 3.458741 2.150417 3.348000 2.710389 4.518258 4.961625 4.066086 4.818354 5.760257 6.270133 5.981247 2.617997 2.400565 1.769651 0.000000 6.308730 4.313035 2.117688 2.189916 2.744967 1.115171 3.016713 2.780288 4.253807 3.931511 3.274982 5.066931 4.955160 3.649605 7.381130 4.473368 2.563294 3.107438 2.756146 3.814359 0.000000 7.416272 3.863759 2.153278 2.189054 3.483940 1.109430 3.904499 3.423116 5.291724 4.592116 2.646484 6.095081 5.825014 2.365268 8.458850 2.876363 2.490663 2.551782 3.891361 4.323533 1.785106 0.000000 2.485121 6.075347 4.648213 4.200051 2.704121 4.856798 2.171187 3.428207 1.087780 3.893442 5.817966 2.155319 3.422043 7.032641 3.931766 7.591504 4.850195 4.592404 2.809421 2.591805 4.860763 5.940079 0.000000 4.616010 2.178172 2.689790 4.918224 4.731296 4.106502 3.440576 2.171050 3.902045 1.095895 2.723331 3.396550 2.155211 4.135723 4.935383 5.167427 5.958390 5.072092 5.315165 5.455603 4.328015 4.759890 4.989246 0.000000 2.783163 4.452006 4.615360 6.215764 5.419588 5.832494 3.915370 3.413105 3.440017 2.149153 5.014445 2.175795 1.084717 6.493852 2.598724 7.412722 7.242913 6.423804 5.850144 5.881667 5.890323 6.728049 4.322929 2.467064 0.000000 8.450980 2.960963 2.994144 4.552410 5.637409 3.259818 5.466704 4.358685 6.739394 4.894104 2.181484 7.073570 6.289160 1.091860 9.156332 2.135168 5.075801 4.572595 6.176801 6.480031 3.749466 2.629530 7.636345 4.453300 6.883495 0.000000 1.987463 7.839265 7.454662 8.105250 6.779786 8.283460 5.597915 6.016320 4.302513 5.308834 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85939 0.94320 0.89186 1.01691 1.13142 1.30266 0.20638 0.30759 0.47147 1.13244 0.85924 0.97069 0.84422 1.28995 1.09056 1.03243 0.39810 0.24098 0.36251 1.15922 0.83098 0.81984 0.74585 0.95450 0.96866 1.14846 0.09457 0.09401 0.41463 1.17426 0.81424 0.72208 0.62297 0.87325 0.90747 0.89144 0.08692 0.16455 0.14864 1.17422 0.81419 0.72219 0.64172 0.87654 0.88849 0.92592 0.10168 0.14704 0.23373 1.17431 0.81423 0.73033 0.65537 0.94520 0.77225 0.91547 0.19993 0.05846 0.15254 1.17433 0.81390 0.75378 0.36480 0.92756 0.89600 0.78566 -0.16577 -0.10964 0.18366 1.17429 0.81394 0.75249 0.37236 0.80259 0.94735 0.85281 -0.07400 -0.05974 0.17428 1.17427 0.81399 0.74297 0.58410 0.92627 0.91382 0.81795 0.11128 0.20742 0.24953 1.17434 0.81397 0.75184 0.55525 0.92664 0.93368 0.76911 0.04116 0.12623 0.22829 1.17447 0.81404 0.79225 0.26440 0.91240 0.85327 0.75538 0.07651 0.07968 0.16660 1.17442 0.81396 0.77761 0.29185 0.76760 0.96195 0.82415 -0.03600 -0.08796 0.17727 1.17426 0.81408 0.74326 0.53813 0.92429 0.91804 0.82266 0.06468 0.14052 0.26923 1.17438 0.81400 0.75944 0.46744 0.90176 0.77241 0.94707 0.05067 0.23939 0.07832 1.17432 0.81428 0.75142 0.67931 0.88835 0.79476 0.96956 0.17905 0.10293 0.18538 1.17442 0.81423 0.76032 0.55980 0.94274 0.75159 0.93633 0.19241 0.25162 0.14081 0.51352 0.27690 0.51171 0.26565 0.51039 0.26476 0.51091 0.25791 0.51077 0.26596 0.51041 0.24747 0.51513 0.22261 0.50742 0.21134 0.51904 0.23250 0.51363 0.24217 0.51464 0.24399 0.51697 0.25892 0.51737 0.26103 0.51796 0.25296 0.51634 0.25074 -0.2217 -2.6363 -0.8811 2.7885 -78.8945 -93.6266 -93.2754 15.2268 0.9450 -2.7740 9.7043 -5.0278 -4.6766 15.2268 0.9450 -2.7740 5.3627 -34.5116 20.0462 37.4142 23.3818 -0.1613 -11.9989 -3.3403 0.2936 1.3175 -3654.8063 -1210.8292 -236.6086 82.8103 -31.2583 -46.7581 28.8913 -30.1549 42.1975 -893.5805 -716.1678 -234.1799 -1.9020 6.4230 -45.0873 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,14,4,5,13,10,6,9,7,12,8,11,3,2,1/CRV:1.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s1;s14;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475318 0.000000 5.697074 2.359211 0.000000 6.189892 4.596253 2.488905 0.000000 4.899728 5.099454 2.973479 1.537074 0.000000 6.456739 3.685822 1.489426 1.540842 2.510680 0.000000 3.701591 4.260766 2.494054 2.532781 1.524842 2.841207 0.000000 4.252392 2.901067 1.446130 2.885127 2.590524 2.491712 1.432104 0.000000 2.384927 5.193097 3.775264 3.826158 2.521198 4.238354 1.409397 2.451788 0.000000 3.762374 2.818248 2.497345 4.298730 3.873323 3.797955 2.453450 1.420567 2.802321 0.000000 6.604476 1.273326 1.412325 3.636635 4.335270 2.522172 3.780258 2.510575 4.948536 2.987261 0.000000 1.405517 5.153352 4.295649 4.983863 3.838192 5.119308 2.462696 2.850431 1.411227 2.440766 5.210469 0.000000 2.502578 4.113947 3.791551 5.171338 4.367240 4.937918 2.843394 2.467776 2.439406 1.407684 4.388396 1.415778 0.000000 8.018814 2.410368 2.485906 4.202938 5.218718 2.892653 4.977482 3.835550 6.248226 4.411237 1.503874 6.617010 5.818479 0.000000 1.464154 6.926078 6.572177 7.427747 6.234820 7.524502 4.910967 5.153478 3.721016 4.297891 7.269769 2.450017 2.891158 8.706095 0.000000 9.066137 2.853092 3.719525 5.383694 6.467943 4.187287 6.189183 4.985566 7.418476 5.369733 2.485709 7.680596 6.761330 1.358520 9.641442 0.000000 7.067995 5.551326 3.439447 1.105709 2.188374 2.174052 3.483453 3.945305 4.683586 5.365443 4.500154 5.931393 6.212890 4.786821 8.365146 5.927139 0.000000 6.389234 4.367141 2.707806 1.106013 2.188085 2.168509 2.909056 3.114176 4.128294 4.422354 3.584691 5.191358 5.308984 4.222701 7.574622 5.228648 1.786661 0.000000 5.166148 5.818033 3.549726 2.171886 1.109608 2.868494 2.161125 3.212104 2.906594 4.424377 4.951898 4.217057 4.834875 5.691057 6.522450 7.006781 2.433019 3.086223 0.000000 4.930020 5.835872 3.897127 2.187763 1.105610 3.474732 2.163494 3.391747 2.704296 4.552023 5.185490 4.077857 4.834962 6.114338 6.330346 7.297351 2.611081 2.470146 1.772406 0.000000 6.523507 4.365198 2.138237 2.181428 2.730514 1.109265 3.086395 2.880122 4.362310 4.090970 3.193688 5.243561 5.128281 3.419135 7.597106 4.759810 2.532938 3.088678 2.646597 3.790005 0.000000 7.496909 3.807060 2.117960 2.166281 3.463377 1.098648 3.888118 3.399955 5.295296 4.606084 2.576351 6.139669 5.848510 2.390766 8.524510 3.553614 2.466227 2.502483 3.822052 4.317555 1.794233 0.000000 2.558935 6.223788 4.665008 4.190641 2.711589 4.876337 2.175329 3.448906 1.095708 3.897870 5.911745 2.158744 3.423653 7.150497 4.019160 8.349680 4.870609 4.524263 2.914492 2.536661 4.936698 5.930807 0.000000 4.653321 2.181438 2.720382 4.924233 4.758301 4.167330 3.441761 2.173522 3.891866 1.089796 2.670831 3.423755 2.159072 4.018398 4.945431 4.787884 5.979493 4.975306 5.313568 5.492912 4.496641 4.783605 4.987313 0.000000 2.802384 4.530195 4.655394 6.227781 5.460969 5.901353 3.936889 3.446142 3.442510 2.159478 5.025148 2.195412 1.093789 6.431360 2.598687 7.245986 7.280483 6.322127 5.908393 5.908674 6.078323 6.757009 4.340573 2.465452 0.000000 8.314585 3.358912 2.725641 4.055368 5.118991 2.630139 5.092518 4.121482 6.412765 4.873811 2.255789 6.918865 6.249232 1.096342 9.094704 2.128251 4.445392 4.310925 5.400004 6.080094 2.880111 2.002038 7.237695 4.621184 6.937365 0.000000 2.048682 8.003860 7.570037 8.231040 6.945428 8.440997 5.733820 6.134452 4.433515 5.365082 8.325718 3.328648 3.964375 9.762518 1.100019 10.717881 9.116063 8.386381 7.171555 6.921941 8.483064 9.465555 4.491334 6.042221 3.692432 10.124156 0.000000 2.133600 6.585247 6.569402 7.573920 6.519156 7.653546 5.136534 5.198140 4.084654 4.215393 7.100307 2.771080 2.871908 8.573942 1.107580 9.392755 8.573164 7.571186 6.969880 6.594379 7.868121 8.585793 4.512123 4.725324 2.385021 9.086887 1.804710 0.000000 2.133985 6.866298 6.565285 7.667067 6.526028 7.558373 5.146695 5.210067 4.091381 4.227937 7.200616 2.775789 2.880685 8.571277 1.107669 9.502253 8.606444 7.915503 6.709722 6.789112 7.518327 8.548152 4.518619 4.748739 2.396174 8.917479 1.804816 1.808733 0.000000 10.082950 3.937355 4.623895 6.084794 7.263492 4.861618 7.109671 5.954250 8.379033 6.389340 3.497059 8.690640 7.786878 2.146588 10.673222 1.095223 6.479559 5.983969 7.720203 8.110439 5.324023 4.077007 9.283197 5.805661 8.270675 2.479252 11.750225 10.453382 10.496277 0.000000 9.011916 2.555781 4.062221 5.853231 6.847902 4.791046 6.410920 5.145939 7.542098 5.326241 2.691044 7.666052 6.657944 2.129158 9.477283 1.095987 6.510247 5.539342 7.505141 7.599800 5.475371 4.281072 8.510873 4.637542 7.035337 3.101477 10.557604 9.108098 9.378077 1.881849 0.000000 1.0163595 0.3042466 0.2398842 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= 185 185 185 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7249 LenP2D= 24162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.28D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.318461228482 -708.267507920768 0.050953307715 -708.471773226227 -0.204265305459 -708.570528737444 -0.098755511216 -708.611774809651 -0.041246072207 -708.615972607617 -0.004197797966 -708.616522875614 -0.000550267996 -708.616597143828 -0.000074268215 -708.616602331831 -0.000005188003 -708.616625106462 -0.000022774631 -708.616624799560 0.000000306902 -708.616625434596 -0.000000635036 -708.616625476626 -0.000000042030 -708.616625516171 -0.000000039545 -708.616625518878 -0.000000002707 -708.616625518920 -0.000000000041 -708.616625518952 -0.000000000032 -708.616625519 17 7.057965368602e+02 -3.794985162764e+03 1.309072912539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.72178924e-02 -1.03721368e+00 -3.46648926e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010675751 -0.004065014 0.002960973 0.015507811 0.067312725 0.020975279 -0.004747784 -0.012507162 0.004655822 -0.004652303 -0.004654168 0.003772107 0.000760989 -0.012830203 0.003180238 -0.003207488 0.000664558 -0.007406315 -0.002574622 -0.002234397 -0.000151351 -0.010341502 0.002972178 -0.004137398 -0.004341216 0.007757305 -0.002835857 -0.005763110 0.010614431 -0.005021802 -0.006536392 -0.055926399 -0.020815246 0.002978032 -0.013239275 0.003786395 0.001895767 0.003601493 -0.000171838 0.014317213 0.002030195 -0.017096071 0.007353776 -0.010466032 0.003992288 -0.019858954 -0.005219997 0.017785327 -0.000071403 -0.000501791 -0.001380821 -0.000779358 0.002412258 -0.002071313 -0.001524860 0.000598078 0.000633345 -0.000095287 0.000791389 -0.002256155 -0.000172324 -0.000367942 0.004151119 0.005798807 0.004373442 0.002047298 0.002595123 -0.003190845 0.001358230 0.002419053 -0.004472411 0.000834940 0.002949600 0.005054918 -0.001108053 -0.006173929 -0.000532581 -0.002893647 0.004569379 0.006952991 -0.001114269 -0.000413210 0.008666775 0.003076149 0.001389430 0.006241538 -0.006988789 -0.009572336 0.000587157 -0.004343419 0.007615347 -0.000423214 0.006582831 0.067312725 0.011439932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.632777092308 -708.632798771110 -0.000021678803 -708.632798217946 0.000000553164 -708.632798851558 -0.000000633612 -708.632798889604 -0.000000038046 -708.632798893499 -0.000000003895 -708.632798894077 -0.000000000578 -708.632798894132 -0.000000000055 -708.632798894144 -0.000000000012 -708.632798894 9 7.051297660203e+02 -3.763304041627e+03 1.293613461483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 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 -18.787579 -18.726961 -14.042051 -9.997959 -9.956842 -9.947229 -9.943614 -9.940967 -9.916721 -9.915717 -9.909009 -9.908685 -9.906937 -9.899915 -9.896602 -9.895660 -0.962527 -0.940880 -0.864325 -0.772109 -0.733858 -0.711857 -0.686228 -0.675739 -0.633492 -0.622952 -0.579062 -0.567056 -0.542309 -0.511598 -0.485356 -0.465031 -0.463671 -0.452066 -0.429416 -0.409905 -0.407904 -0.402150 -0.393321 -0.383463 -0.379420 -0.371029 -0.363086 -0.354306 -0.349632 -0.337192 -0.330191 -0.321635 -0.313835 -0.305818 -0.297757 -0.281574 -0.274552 -0.244104 -0.225803 -0.216354 -0.196223 -0.171158 -0.078949 -0.033211 -0.014741 0.030465 0.048047 0.079980 0.082878 0.091901 0.101412 0.103233 0.106703 0.111163 0.118854 0.131627 0.144195 0.149492 0.157678 0.161207 0.163933 0.171438 0.172074 0.174899 0.189030 0.190591 0.202786 0.204607 0.215691 0.227157 0.232346 0.234138 0.242114 0.252858 0.258652 0.267305 0.271901 0.286844 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15.956607 15.954242 15.953736 15.953104 2.539402 2.403684 2.035999 1.579004 1.478160 1.604932 1.682657 1.604740 1.631560 1.614832 1.612921 1.485789 1.465289 1.532651 1.429412 1.444182 1.286438 1.295579 1.210784 1.303849 1.197175 1.282657 1.189688 1.326891 1.266410 1.379571 1.611935 1.451593 1.308009 1.360474 1.302879 1.689012 1.249414 1.364321 1.548022 1.572010 1.906578 1.357743 1.871575 1.268807 2.308628 1.801966 1.624496 1.385613 1.665718 1.895440 1.900828 1.357766 1.355037 1.218884 1.399717 1.253090 1.408123 1.418388 1.333346 1.322505 1.754373 1.245298 1.247289 1.488157 1.451476 1.214554 1.323114 1.329393 1.503959 1.446376 1.777827 1.499760 1.111114 1.409110 1.490269 1.135425 1.381024 1.401844 1.693698 1.214592 2.028723 1.599763 1.430702 1.363782 2.150000 1.434736 1.703137 1.454218 1.448682 1.688129 1.662840 2.200503 1.745474 1.781565 2.272727 1.362522 1.548986 1.921837 1.966847 2.015478 1.982999 1.622786 1.978908 2.541223 1.967892 2.161164 1.985442 2.502128 1.819442 1.815697 1.875341 2.097530 1.878624 1.970484 2.149015 3.049364 2.710482 2.976380 2.149706 2.381632 2.159726 2.152370 2.525226 2.497361 2.414243 2.736550 2.438160 2.638303 2.615088 2.934458 2.913929 2.842834 2.698629 2.913070 2.889362 2.778483 2.998644 2.926690 2.782353 2.917883 2.727226 2.541809 2.825558 2.769964 2.652478 2.679537 2.652907 2.922072 2.817713 2.640932 2.894810 2.897450 2.690661 2.731124 2.770679 2.815846 2.768936 2.979785 2.992193 4.075961 5.168358 5.379902 57.408607 57.406319 57.390674 57.409595 57.393012 57.410661 57.405583 57.398535 57.382541 57.396722 57.397980 57.398848 57.384463 80.070869 105.841483 105.845267 7.051297660203D+02 PT3465.900S 2018-02-13T21:46:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.263154 -0.221112 -0.230725 -0.405818 -0.525720 -0.418102 0.375724 0.243645 -0.541593 -0.320515 0.110991 0.335159 -0.409149 -0.204883 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0.35393 0.35817 0.36266 0.36959 0.37916 0.38488 0.39880 0.40339 0.40769 0.41846 0.41935 0.42708 0.43811 0.44719 0.44861 0.45598 0.47514 0.48405 0.50125 0.50807 0.51005 0.53616 0.55760 0.56332 0.57148 0.58084 0.60388 0.63070 0.65414 0.65619 0.70716 0.71644 0.72137 0.75977 0.78859 0.79381 0.80888 0.82354 0.86120 0.86737 0.87925 0.89102 0.90801 0.92041 0.94441 0.95919 0.97324 0.98777 0.99992 1.01599 1.03993 1.05243 1.05742 1.08309 1.10691 1.11673 1.13107 1.13845 1.16050 1.17016 1.18838 1.20572 1.21563 1.27460 1.30145 1.35258 1.36495 1.42834 1.47314 1.52038 1.69250 1.79654 22.30199 22.37325 22.51595 22.51902 22.52573 22.56692 22.59033 22.61361 22.67494 22.68187 22.69814 22.73900 22.79967 31.54468 41.56365 41.56769 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 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85937 0.94512 0.90154 1.01692 1.09922 1.31295 0.23420 0.28440 0.48126 1.13251 0.85920 0.97154 0.86520 1.28925 1.06440 1.02394 0.43653 0.27719 0.35213 1.15920 0.83100 0.81751 0.75006 0.95447 0.96594 1.15102 0.11268 0.09281 0.40082 1.17426 0.81424 0.72182 0.63176 0.86714 0.89872 0.90291 0.07548 0.15480 0.17117 1.17424 0.81419 0.72252 0.64811 0.87922 0.87869 0.92508 0.11572 0.14181 0.22468 1.17431 0.81423 0.73216 0.64725 0.93793 0.77254 0.92768 0.16385 0.05181 0.18443 1.17436 0.81393 0.75100 0.39774 0.91936 0.89182 0.77960 -0.17874 -0.12049 0.22149 1.17432 0.81397 0.75329 0.37631 0.79876 0.94682 0.84068 -0.07594 -0.09894 0.20860 1.17429 0.81401 0.74237 0.59317 0.92423 0.91778 0.80310 0.11945 0.19368 0.25492 1.17435 0.81399 0.75131 0.56247 0.93011 0.93791 0.75414 0.06330 0.11978 0.23179 1.17454 0.81411 0.78918 0.25756 0.89001 0.82542 0.77184 0.08717 0.07171 0.14832 1.17445 0.81399 0.77469 0.31364 0.75780 0.96305 0.81312 -0.03042 -0.10664 0.20182 1.17430 0.81409 0.74409 0.55053 0.91534 0.92170 0.80445 0.04474 0.12480 0.28891 1.17444 0.81409 0.76204 0.47144 0.89147 0.86726 0.84289 0.03592 0.15331 0.17544 1.17435 0.81432 0.74821 0.68608 0.91397 0.75721 0.96378 0.19835 0.09043 0.18941 1.17449 0.81421 0.76193 0.62132 0.93286 0.83238 0.82472 0.16237 0.17583 0.22360 0.51302 0.27695 0.51145 0.25914 0.51096 0.26679 0.51275 0.25192 0.51322 0.26273 0.51718 0.25436 0.51229 0.23494 0.50898 0.20152 0.51550 0.24236 0.51623 0.25648 0.51322 0.24442 0.51171 0.26590 0.51188 0.26805 0.51289 0.26682 0.50625 0.24210 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.267295 -0.271909 -0.235524 -0.412309 -0.524244 -0.406191 0.349912 0.262130 -0.536999 -0.339144 0.170150 0.324509 -0.382961 -0.188296 -0.536099 -0.523715 0.210031 0.229410 0.222249 0.235325 0.224052 0.228460 0.252771 0.289493 0.242143 0.227294 0.242357 0.222384 0.220078 0.220283 0.251650 0.00000 -1.43206123e-01 -9.16276178e-01 -6.20295743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3640 -2.3289 -1.5766 2.8359 -79.0755 -87.6975 -97.4684 14.1249 3.3281 -1.6455 9.0050 0.3829 -9.3879 14.1249 3.3281 -1.6455 -12.9883 -14.8207 3.3089 27.7352 44.2429 -10.3297 -1.3438 -4.0422 -2.5001 -3.2577 -3764.4886 -1348.7829 -177.4994 90.0267 33.0538 -4.1570 -7.5119 -1.9942 1.0125 -865.6706 -778.3123 -262.1642 11.6687 0.0472 -10.8953 0 -708.6327989 5.362E-9 1.51E-5 6.6949716,0.2847084,-6.97968,10.5014934,2.4743942,-1.2233578 C01 [X(C13H15N1O2)] -0.1432061 -0.9162762 -0.6202957 @ -0.000001430 -0.000013226 -0.000005294 -0.000013998 -0.000048591 -0.000029804 0.000003345 -0.000054467 0.000015080 -0.000013415 -0.000005090 0.000002683 0.000003570 -0.000025310 -0.000006046 0.000012020 0.000030991 0.000000810 0.000001123 0.000008974 -0.000001740 -0.000028314 0.000035244 -0.000009554 -0.000002395 0.000017049 -0.000001437 0.000022556 -0.000002508 0.000007323 0.000012287 0.000069500 0.000036216 0.000009319 -0.000007593 -0.000000563 -0.000008651 -0.000012745 -0.000002061 0.000014830 -0.000009630 -0.000006010 0.000004900 0.000009129 0.000005047 -0.000021788 0.000009274 0.000020961 0.000002835 0.000000630 -0.000003298 0.000001409 -0.000001384 -0.000002952 -0.000002775 0.000005032 -0.000002638 -0.000001758 0.000008766 0.000000431 0.000000715 -0.000001097 -0.000005248 0.000001400 -0.000001438 -0.000006824 -0.000006497 -0.000008240 -0.000001982 0.000003836 0.000001488 0.000002341 0.000000229 0.000003127 0.000005029 -0.000013743 0.000003379 -0.000004539 -0.000000557 -0.000004295 -0.000000869 -0.000003113 -0.000003558 -0.000001668 -0.000003017 -0.000001606 0.000003197 0.000013366 -0.000003473 -0.000004049 0.000013712 0.000001669 -0.000002544 202.1445999999999 AuxInfo=1/0/N:16,15,14,4,5,13,10,6,9,7,12,8,11,3,2,1/CRV:1.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s1;s14;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000254837 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,14,4,5,13,10,6,9,7,12,8,11,3,2,1/CRV:1.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s1;s14;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4388.inp" -scrdir="/scratch/" chk=000254837-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254837 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000105 0.000029 0.033831 0.010161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.9280058400 190 444 190 58 58 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 31 31 31 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,14,4,5,13,10,6,9,7,12,8,11,3,2,1/CRV:1.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s1;s14;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475318 0.000000 5.697075 2.359210 0.000000 6.189892 4.596253 2.488905 0.000000 4.899728 5.099453 2.973479 1.537074 0.000000 6.456739 3.685822 1.489426 1.540842 2.510680 0.000000 3.701591 4.260766 2.494054 2.532781 1.524841 2.841207 0.000000 4.252393 2.901067 1.446130 2.885127 2.590524 2.491712 1.432104 0.000000 2.384926 5.193097 3.775265 3.826159 2.521198 4.238354 1.409398 2.451788 0.000000 3.762375 2.818248 2.497345 4.298730 3.873322 3.797954 2.453451 1.420567 2.802321 0.000000 6.604477 1.273326 1.412324 3.636635 4.335270 2.522172 3.780259 2.510575 4.948537 2.987260 0.000000 1.405518 5.153352 4.295649 4.983863 3.838192 5.119308 2.462695 2.850431 1.411226 2.440766 5.210469 0.000000 2.502578 4.113947 3.791551 5.171338 4.367240 4.937919 2.843394 2.467776 2.439405 1.407685 4.388396 1.415778 0.000000 8.018815 2.410368 2.485906 4.202939 5.218718 2.892653 4.977483 3.835550 6.248226 4.411237 1.503874 6.617009 5.818479 0.000000 1.464153 6.926078 6.572177 7.427747 6.234820 7.524502 4.910967 5.153478 3.721015 4.297891 7.269769 2.450017 2.891157 8.706095 0.000000 9.066137 2.853093 3.719524 5.383694 6.467943 4.187287 6.189183 4.985566 7.418476 5.369733 2.485708 7.680596 6.761331 1.358519 9.641441 0.000000 7.067996 5.551325 3.439446 1.105709 2.188374 2.174052 3.483453 3.945305 4.683587 5.365443 4.500153 5.931393 6.212890 4.786820 8.365146 5.927138 0.000000 6.389234 4.367141 2.707806 1.106013 2.188085 2.168510 2.909056 3.114176 4.128295 4.422355 3.584692 5.191358 5.308984 4.222702 7.574622 5.228649 1.786660 0.000000 5.166149 5.818032 3.549726 2.171885 1.109608 2.868494 2.161125 3.212105 2.906595 4.424377 4.951898 4.217057 4.834876 5.691057 6.522450 7.006781 2.433020 3.086223 0.000000 4.930020 5.835871 3.897127 2.187763 1.105610 3.474733 2.163494 3.391748 2.704297 4.552023 5.185490 4.077857 4.834963 6.114339 6.330345 7.297351 2.611081 2.470146 1.772407 0.000000 6.523507 4.365197 2.138237 2.181427 2.730513 1.109264 3.086395 2.880122 4.362311 4.090970 3.193687 5.243561 5.128281 3.419135 7.597105 4.759809 2.532938 3.088678 2.646597 3.790005 0.000000 7.496910 3.807060 2.117960 2.166281 3.463378 1.098648 3.888119 3.399956 5.295296 4.606084 2.576350 6.139669 5.848510 2.390767 8.524510 3.553613 2.466227 2.502484 3.822052 4.317555 1.794234 0.000000 2.558935 6.223788 4.665008 4.190641 2.711588 4.876337 2.175329 3.448906 1.095708 3.897870 5.911745 2.158745 3.423653 7.150497 4.019160 8.349680 4.870610 4.524263 2.914492 2.536661 4.936698 5.930808 0.000000 4.653321 2.181438 2.720383 4.924234 4.758301 4.167331 3.441762 2.173522 3.891866 1.089796 2.670832 3.423755 2.159073 4.018398 4.945431 4.787884 5.979493 4.975307 5.313569 5.492913 4.496642 4.783606 4.987314 0.000000 2.802385 4.530195 4.655394 6.227781 5.460970 5.901353 3.936889 3.446142 3.442510 2.159478 5.025148 2.195412 1.093789 6.431359 2.598687 7.245985 7.280483 6.322127 5.908394 5.908675 6.078323 6.757009 4.340574 2.465451 0.000000 8.314585 3.358912 2.725641 4.055369 5.118991 2.630139 5.092519 4.121482 6.412766 4.873811 2.255789 6.918865 6.249233 1.096342 9.094704 2.128250 4.445392 4.310925 5.400004 6.080094 2.880112 2.002037 7.237695 4.621185 6.937365 0.000000 2.048682 8.003859 7.570037 8.231040 6.945428 8.440997 5.733820 6.134451 4.433514 5.365082 8.325718 3.328648 3.964375 9.762518 1.100018 10.717881 9.116063 8.386381 7.171555 6.921942 8.483063 9.465555 4.491334 6.042221 3.692432 10.124156 0.000000 2.133600 6.585247 6.569403 7.573920 6.519156 7.653546 5.136534 5.198140 4.084654 4.215394 7.100308 2.771081 2.871908 8.573942 1.107580 9.392755 8.573164 7.571186 6.969881 6.594379 7.868121 8.585794 4.512123 4.725324 2.385022 9.086887 1.804710 0.000000 2.133985 6.866298 6.565285 7.667067 6.526027 7.558373 5.146695 5.210067 4.091381 4.227938 7.200616 2.775790 2.880685 8.571277 1.107669 9.502253 8.606444 7.915503 6.709722 6.789112 7.518327 8.548152 4.518619 4.748739 2.396174 8.917480 1.804815 1.808734 0.000000 10.082951 3.937355 4.623895 6.084794 7.263492 4.861617 7.109671 5.954250 8.379034 6.389340 3.497058 8.690640 7.786878 2.146588 10.673222 1.095223 6.479558 5.983969 7.720202 8.110439 5.324023 4.077006 9.283197 5.805661 8.270675 2.479252 11.750225 10.453383 10.496278 0.000000 9.011916 2.555781 4.062220 5.853231 6.847901 4.791045 6.410920 5.145939 7.542098 5.326240 2.691044 7.666052 6.657943 2.129158 9.477282 1.095987 6.510246 5.539342 7.505140 7.599800 5.475371 4.281072 8.510873 4.637542 7.035336 3.101477 10.557603 9.108098 9.378077 1.881850 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,14,4,5,13,10,6,9,7,12,8,11,3,2,1/CRV:1.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s1;s14;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0163596 0.3042466 0.2398842 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= 8001 NPrTT= 40851 LenC2= 7249 LenP2D= 24162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.28D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.338257848952 -708.228285717796 0.109972131156 -708.493332604300 -0.265046886503 -708.563217214142 -0.069884609842 -708.627485857370 -0.064268643228 -708.631805010637 -0.004319153267 -708.632599294085 -0.000794283448 -708.632710650740 -0.000111356656 -708.632716924767 -0.000006274027 -708.632800667278 -0.000083742511 -708.632800619087 0.000000048191 -708.632800911740 -0.000000292653 -708.632800937405 -0.000000025665 -708.632800972029 -0.000000034624 -708.632800975229 -0.000000003199 -708.632800975272 -0.000000000044 -708.632800975290 -0.000000000017 -708.632800975261 0.000000000029 -708.632800975 18 7.051297592151e+02 -3.763304029088e+03 1.293613463058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122604. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 6.45D+02 1.79D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 1.36D+02 3.27D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 7.97D-01 9.88D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 3.67D-04 1.93D-03. 62 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 3.64D-08 1.45D-05. 4 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 4.18D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 1.87D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.181 13.131 161.779 1.016 6.030 85.088 444.483 50.733 327.187 7.407 25.853 144.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1688.400S 2018-02-13T21:53:40.000+01:00 -18.78758 -18.72696 -14.04205 -9.99796 -9.95684 -9.94723 -9.94362 -9.94097 -9.91672 -9.91572 -9.90901 -9.90868 -9.90694 -9.89992 -9.89660 -9.89566 -0.96253 -0.94088 -0.86433 -0.77211 -0.73386 -0.71186 -0.68623 -0.67574 -0.63349 -0.62295 -0.57906 -0.56706 -0.54231 -0.51160 -0.48536 -0.46503 -0.46367 -0.45207 -0.42942 -0.40990 -0.40790 -0.40215 -0.39332 -0.38346 -0.37942 -0.37103 -0.36309 -0.35430 -0.34963 -0.33719 -0.33019 -0.32163 -0.31383 -0.30582 -0.29776 -0.28157 -0.27455 -0.24410 -0.22580 -0.21635 -0.19622 -0.17116 -0.07895 -0.03321 -0.01474 0.03046 0.04805 0.07998 0.08288 0.09190 0.10141 0.10323 0.10670 0.11116 0.11885 0.13163 0.14420 0.14949 0.15768 0.16121 0.16394 0.17144 0.17207 0.17490 0.18903 0.19059 0.20279 0.20461 0.21569 0.22716 0.23235 0.23414 0.24212 0.25286 0.25865 0.26731 0.27190 0.28685 0.29370 0.29757 0.30447 0.30811 0.31724 0.32454 0.33527 0.33999 0.35393 0.35817 0.36266 0.36959 0.37916 0.38490 0.39882 0.40338 0.40768 0.41846 0.41934 0.42708 0.43811 0.44719 0.44861 0.45598 0.47513 0.48405 0.50126 0.50808 0.51005 0.53616 0.55760 0.56331 0.57148 0.58084 0.60388 0.63070 0.65415 0.65619 0.70716 0.71645 0.72137 0.75978 0.78859 0.79381 0.80889 0.82354 0.86121 0.86737 0.87925 0.89101 0.90800 0.92040 0.94441 0.95920 0.97323 0.98777 0.99992 1.01600 1.03993 1.05243 1.05742 1.08310 1.10691 1.11673 1.13107 1.13846 1.16050 1.17015 1.18840 1.20574 1.21562 1.27461 1.30145 1.35259 1.36495 1.42834 1.47314 1.52038 1.69251 1.79654 22.30199 22.37325 22.51595 22.51902 22.52573 22.56692 22.59033 22.61361 22.67494 22.68188 22.69814 22.73900 22.79967 31.54468 41.56365 41.56769 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.267302 -0.271936 -0.235584 -0.412242 -0.524259 -0.406299 0.349937 0.262281 -0.537029 -0.339217 0.170193 0.324524 -0.382961 -0.188306 -0.536089 -0.523704 0.210034 0.229402 0.222253 0.235325 0.224081 0.228469 0.252782 0.289488 0.242130 0.227293 0.242354 0.222375 0.220077 0.220282 0.251648 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 O O N C C C C C C C C C C C C C -0.267302 -0.271936 -0.235584 0.027195 -0.066680 0.046251 0.349937 0.262281 -0.284247 -0.049729 0.170193 0.324524 -0.140831 0.038987 0.148716 -0.051775 0.00000 -1.82605510e-01 9.14798975e-01 6.11882176e-01 2.58180991e+02 1.31313018e+01 1.61779323e+02 1.01617029e+00 6.03038194e+00 8.50876321e+01 -5.7741 -3.2456 -0.0001 0.0003 0.0007 9.7903 31.1908 52.8305 69.2386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1166 52.8192 69.2314 91.3021 114.7863 157.8730 167.1628 208.5486 236.9076 245.9265 293.6004 306.5608 333.1998 341.1180 370.6455 411.8334 445.2950 470.1540 491.3830 521.0053 536.3769 567.8840 600.5310 627.8814 687.7512 712.9532 722.0110 766.4643 804.7620 819.3874 854.3804 879.3727 894.1298 931.2086 938.6035 958.7775 978.4637 993.4346 1009.4462 1039.4300 1060.1731 1079.6536 1107.8347 1112.5955 1126.9678 1147.9852 1169.7125 1184.3214 1195.8074 1213.4797 1254.1754 1264.1988 1282.9267 1290.7065 1328.9416 1333.5099 1355.2236 1376.4686 1384.4211 1405.8921 1431.5791 1441.1001 1456.0071 1465.8351 1466.2367 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0.9926 1.4972 1.0775 1.2229 0.5837 1.2071 0.6707 1.4285 0.7436 1.2888 0.7191 1.3165 0.8056 0.6737 2.4297 1.2940 1.1242 1.2920 2.2401 0.9190 1.6836 1.1000 1.1125 1.2522 1.3413 1.5564 1.8441 1.9471 1.6814 1.4097 2.0178 1.4514 1.5829 1.9696 3.8206 1.5127 2.3337 2.0677 1.4174 1.3292 1.3951 1.4225 1.3858 3.0682 13.1795 11.1821 9.3350 7.9057 5.3256 5.5262 5.5735 5.6381 5.9415 6.0302 6.1132 6.0024 6.2127 6.3157 6.3246 6.3461 6.4095 6.6150 6.8048 0.7267 7.3750 0.9925 2.6674 4.1954 5.3247 1.9138 0.2714 0.5599 0.4279 0.9042 4.4689 2.4713 1.4106 10.1396 3.0886 5.0954 0.9218 1.0595 10.0860 8.2029 2.7989 9.4647 9.8928 5.4312 5.2124 0.4144 16.4596 36.9975 7.4070 6.4382 5.0988 23.5601 11.5730 3.1662 25.9898 36.1170 36.5102 68.3003 10.2776 8.5665 2.8160 53.9495 0.2434 16.1166 6.2809 24.9201 68.4971 60.6709 60.5721 143.8712 62.5050 20.8523 6.3183 68.8073 11.2022 6.1337 3.2517 4.4927 95.5892 34.9994 2.3269 11.4813 13.1381 13.8956 2.0790 48.7635 172.1379 185.4345 16.4636 57.6771 24.5294 79.5245 22.2251 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