Gaussian 09 GINC-KIMIK2079 CBGUSER 000276789 EM64L-G09RevD.01 21-Mar-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 326.2933999999998 0 1 AuxInfo=1/0/N:16,17,13,14,20,19,15,12,22,21,18,10,11,9,7,6,8,5,3,4,2,1/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,19.1,20.1/rA:35SSO1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;;s1;s12;s12;s6;s13s15;s14s15;s2s5s7;s2;s7s19;s6s8s9;s8s10s11;s13;s14;s5;s16;s17;s19;s20;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3080.inp" -scrdir="/scratch/" chk=000276789.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 000276789 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 32 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 19 19 20 3 4 5 12 18 19 18 25 15 21 18 20 21 22 21 30 31 22 32 33 22 34 35 13 14 16 23 17 24 16 17 26 27 20 28 29 1.4373 1.4376 1.7719 1.7139 1.8033 1.7449 1.3759 1.0259 1.3985 1.3348 1.3269 1.4107 1.4052 1.3406 1.4033 1.0129 1.0091 1.4158 1.0196 1.0123 1.3944 1.0284 1.0097 1.406 1.4011 1.3852 1.0972 1.3898 1.0977 1.4209 1.4165 1.089 1.0882 1.3624 1.0736 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 4 4 5 18 1 1 18 15 18 21 21 21 30 22 22 32 22 22 34 1 1 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 2 2 5 2 2 20 7 7 19 6 6 8 8 8 10 1 1 1 1 1 1 2 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 12 5 12 12 19 18 25 25 21 20 22 30 31 31 32 33 33 34 35 35 13 14 14 16 23 23 17 24 24 16 17 17 15 26 26 15 27 27 5 7 7 20 28 28 19 29 29 8 9 9 10 11 11 121.9381 107.32 110.1311 107.4165 109.9155 97.1628 89.6686 122.5008 121.0287 116.4685 127.7559 111.3516 125.6165 118.5784 119.1568 115.1464 115.2882 117.5715 112.5681 117.6071 120.2901 114.532 120.129 120.3126 119.5074 120.7001 119.5739 119.7255 120.7689 119.6983 119.5317 116.3506 124.1456 119.3536 119.8562 120.9436 119.1967 119.7868 119.9101 120.2208 120.7247 112.4846 126.7906 109.9832 121.2788 128.738 116.5119 116.5226 126.9654 122.2827 126.1363 111.5745 115.5742 128.4724 115.9178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 5 5 19 19 18 18 1 1 25 25 21 21 15 15 20 20 18 18 22 22 21 21 30 30 31 31 32 32 33 33 34 34 35 35 1 1 14 14 1 1 13 13 12 12 23 23 12 12 24 24 6 6 17 17 6 6 16 16 2 2 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 18 18 19 19 18 18 18 18 15 15 21 21 18 18 20 20 21 21 22 22 21 21 21 21 22 22 22 22 22 22 22 22 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 18 25 18 25 18 25 13 14 13 14 13 14 5 7 20 28 2 7 2 7 16 17 8 9 2 5 19 29 6 9 10 11 6 8 6 8 8 11 8 11 8 10 8 10 16 23 16 23 17 24 17 24 15 26 15 26 15 27 15 27 13 26 13 26 14 27 14 27 7 29 7 29 66.779 -112.7025 -65.9537 114.5648 -179.4838 1.0347 21.8525 -155.5377 158.9125 -18.4777 -89.5944 93.0154 -179.909 0.016 -0.0014 -179.9833 179.8825 -0.031 -0.6138 179.4727 149.1959 -35.3016 171.1664 -9.8402 -0.0254 179.894 0.0257 -179.99 -8.125 172.7492 -165.6324 16.6462 -169.2846 9.8003 -20.1921 158.8927 -6.4577 171.559 -142.9703 35.0464 -13.6066 168.6786 -161.6109 20.6743 -179.2114 0.5298 -1.8002 177.941 179.3593 -0.263 1.9529 -177.6694 0.8236 -179.8638 -178.9172 0.3954 -1.1261 -177.836 178.4967 1.7868 175.7453 -3.5793 0.0153 -179.3093 -175.2428 1.4567 0.1331 176.8326 -0.013 -179.9955 179.9672 -0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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 35 35 35 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= 13861 NPrTT= 69877 LenC2= 10529 LenP2D= 32277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.23D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00367 0.00951 0.01403 0.01431 0.01494 0.01523 0.01654 0.01666 0.01700 0.01745 0.01798 0.01835 0.01844 0.01928 0.02007 0.02009 0.02036 0.02047 0.02098 0.02107 0.02116 0.02158 0.02168 0.02176 0.02305 0.02346 0.03776 0.04444 0.10691 0.11296 0.11812 0.12586 0.14764 0.15429 0.15990 0.15995 0.15996 0.15998 0.16000 0.16002 0.16025 0.16052 0.16069 0.16113 0.17366 0.18234 0.21592 0.21993 0.22031 0.22416 0.23640 0.24402 0.24536 0.24875 0.24949 0.24965 0.25016 0.25031 0.25272 0.25533 0.26615 0.28665 0.29621 0.31950 0.33944 0.34001 0.34860 0.34930 0.35023 0.35546 0.36867 0.40274 0.41436 0.42340 0.42805 0.42905 0.43425 0.44107 0.44298 0.44600 0.44612 0.45204 0.45504 0.45686 0.45997 0.46085 0.46567 0.47077 0.48352 0.49647 0.50737 0.51666 0.57876 0.58381 0.59821 0.62977 1.01672 1.48118 RFO step: Lambda=-2.65762678D-06. 1 2 3 0.00197983 0.00000510 0.00000000 0.00000250 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.05812 3.05763 3.54894 3.53965 3.53694 3.42043 2.60193 1.93130 2.64558 2.55277 2.49095 2.64901 2.61396 2.55019 2.61891 1.92256 1.92120 2.60762 1.92193 1.91966 2.58389 1.99431 1.92361 2.66214 2.65865 2.65590 2.06943 2.66001 2.06993 2.70624 2.71453 2.06811 2.06961 2.60965 2.05500 2.06077 2.11675 1.90564 1.90717 1.90371 1.90469 1.67420 1.50423 2.13957 1.99854 2.14404 2.18427 1.95103 2.12021 2.04558 2.12383 2.10430 2.03979 2.14479 2.09844 1.95799 2.15068 2.17446 2.06777 2.06573 2.14803 2.06013 2.10168 2.12115 2.06433 2.09905 2.11930 2.05530 2.16189 2.06221 2.11907 2.10242 2.06170 2.11195 2.08221 2.08761 2.09002 1.99437 2.19879 1.93497 2.09158 2.25663 2.04017 2.06764 2.17537 2.15704 2.16295 1.96217 2.02580 2.16891 2.08840 1.16823 -1.92580 -1.18080 2.00836 3.13690 0.04288 0.38294 -2.69882 2.73406 -0.34770 -1.58446 1.61696 -3.13769 0.00098 -0.00098 3.14108 -3.11994 0.02495 -0.02987 3.11502 2.54228 -0.69469 2.96640 -0.22771 -0.00069 3.13776 -0.00013 -3.14153 -0.01545 -3.10990 -3.12546 0.02913 -3.05501 0.03926 -0.06023 3.03404 0.00438 3.13362 3.12660 -0.02735 -0.00897 -3.13713 3.12154 -0.00662 -3.10846 0.01090 -0.02970 3.08966 3.11170 0.00391 0.03287 -3.07492 0.00002 3.13948 -3.11908 0.02038 -0.00641 -3.09067 3.10097 0.01672 3.07620 -0.06332 0.02441 -3.11510 -3.06696 0.01712 -0.02110 3.06298 0.00089 -3.14091 -3.14123 0.00015 0.00013 -0.00007 0.00017 0.00021 -0.00010 0.00002 -0.00037 -0.00003 0.00009 0.00012 0.00007 -0.00016 0.00021 0.00029 -0.00002 -0.00009 -0.00007 -0.00006 -0.00012 -0.00011 -0.00016 0.00020 -0.00008 -0.00012 -0.00013 0.00005 -0.00001 0.00003 0.00000 -0.00002 -0.00007 -0.00004 -0.00006 -0.00017 -0.00010 0.00001 0.00002 0.00003 0.00003 -0.00005 0.00005 -0.00012 0.00001 -0.00009 0.00000 0.00009 0.00018 0.00002 0.00071 0.00001 0.00001 -0.00002 0.00007 -0.00003 -0.00004 -0.00016 0.00002 0.00014 -0.00003 -0.00005 0.00009 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00017 0.00011 0.00005 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00005 -0.00006 0.00011 -0.00003 -0.00006 0.00009 0.00006 -0.00005 -0.00001 0.00025 -0.00014 -0.00010 -0.00022 0.00030 -0.00007 -0.00002 0.00005 -0.00004 0.00003 -0.00003 0.00003 -0.00005 -0.00005 0.00005 0.00005 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00005 0.00007 -0.00002 -0.00001 0.00001 0.00002 -0.00012 0.00005 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00010 0.00012 -0.00007 -0.00008 0.00009 -0.00010 0.00007 -0.00007 0.00011 -0.00009 0.00010 0.00014 -0.00006 0.00012 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00012 0.00017 -0.00022 -0.00017 0.00006 -0.00037 0.00006 -0.00003 0.00007 0.00002 0.00007 0.00005 -0.00004 0.00010 -0.00008 0.00003 0.00010 -0.00003 0.00008 0.00009 0.00006 0.00000 0.00004 0.00009 0.00004 0.00005 0.00002 0.00012 0.00001 0.00009 0.00002 -0.00001 0.00003 0.00012 0.00008 -0.00001 0.00010 -0.00009 -0.00007 0.00004 -0.00015 0.00017 0.00004 0.00013 -0.00006 -0.00001 0.00004 0.00000 0.00030 0.00026 0.00010 -0.00006 -0.00009 0.00014 -0.00004 0.00024 0.00008 -0.00031 0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00008 -0.00004 0.00002 -0.00004 0.00000 -0.00002 -0.00005 0.00007 0.00011 -0.00013 0.00001 -0.00010 -0.00015 0.00026 0.00006 -0.00004 0.00005 -0.00011 0.00016 -0.00003 0.00062 -0.00101 0.00052 -0.00111 0.00060 -0.00103 0.00013 0.00026 0.00009 0.00022 0.00017 0.00030 -0.00030 -0.00034 0.00036 0.00022 -0.00111 -0.00107 0.00066 0.00070 -0.00183 -0.00185 -0.00140 0.00058 0.00023 0.00019 0.00006 -0.00009 -0.00004 -0.00181 0.00238 -0.00101 -0.00155 0.00023 0.00082 0.00260 -0.00096 0.00227 -0.00126 0.00197 0.00121 -0.00230 0.00338 -0.00013 0.00012 0.00003 -0.00002 -0.00010 -0.00012 -0.00007 0.00002 0.00007 -0.00010 -0.00004 -0.00001 0.00005 0.00010 0.00036 0.00005 0.00030 0.00020 0.00014 0.00021 0.00015 -0.00020 -0.00046 -0.00022 -0.00047 -0.00033 -0.00017 -0.00018 -0.00002 0.00014 -0.00005 0.00088 0.00096 -0.00027 0.00061 -0.00063 -0.00001 0.00008 0.00002 0.00000 -0.00035 0.00016 -0.00003 0.00013 -0.00016 -0.00021 -0.00002 -0.00027 -0.00028 -0.00007 0.00022 -0.00021 -0.00032 -0.00027 0.00004 -0.00004 -0.00008 -0.00001 -0.00012 -0.00015 -0.00008 -0.00016 -0.00039 -0.00028 0.00004 0.00016 0.00014 0.00021 -0.00033 0.00036 -0.00075 0.00001 -0.00052 -0.00012 0.00040 0.00062 0.00006 -0.00001 -0.00039 -0.00015 -0.00008 0.00050 -0.00033 -0.00010 -0.00052 -0.00015 0.00066 -0.00015 -0.00019 0.00033 -0.00023 0.00027 -0.00003 -0.00006 0.00011 -0.00004 -0.00051 0.00035 0.00018 -0.00005 -0.00009 0.00014 -0.00017 0.00007 0.00011 -0.00014 -0.00006 0.00020 -0.00029 -0.00013 0.00042 0.00027 0.00006 -0.00033 -0.00023 0.00022 0.00007 -0.00023 0.00015 0.00009 -0.00208 0.00361 -0.00214 0.00355 -0.00213 0.00356 -0.00111 -0.00088 -0.00042 -0.00019 -0.00100 -0.00077 -0.00016 -0.00053 0.00054 -0.00002 0.00381 0.00422 -0.00237 -0.00195 0.00298 0.00317 -0.00106 0.00060 0.00036 -0.00004 0.00009 -0.00019 0.00027 -0.00122 0.00005 -0.00091 0.00059 0.00207 -0.00417 -0.00269 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1.90732 1.90343 1.90490 1.67363 1.50429 2.13918 1.99835 2.14444 2.18493 1.95109 2.12050 2.04545 2.12379 2.10415 2.04019 2.14459 2.09830 1.95771 2.15061 2.17482 2.06764 2.06553 2.14834 2.05994 2.10192 2.12110 2.06425 2.09916 2.11927 2.05479 2.16222 2.06240 2.11898 2.10240 2.06181 2.11180 2.08224 2.08772 2.08986 1.99426 2.19906 1.93480 2.09132 2.25707 2.04034 2.06755 2.17530 2.15688 2.16313 1.96228 2.02546 2.16923 2.08847 1.16677 -1.92320 -1.18242 2.01080 3.13537 0.04541 0.38197 -2.69944 2.73373 -0.34767 -1.58529 1.61649 -3.13815 0.00011 -0.00009 3.14129 -3.11725 0.02810 -0.03159 3.11376 2.54343 -0.69336 2.96394 -0.22653 -0.00010 3.13792 0.00002 3.14139 -0.01521 -3.11293 -3.12303 0.02721 -3.05597 0.04157 -0.06358 3.03396 0.00277 3.13614 3.12900 -0.02081 -0.00545 -3.13811 3.12638 -0.00628 -3.10845 0.01096 -0.03009 3.08933 3.11179 0.00397 0.03335 -3.07447 0.00005 3.13966 -3.11911 0.02050 -0.00662 -3.09064 3.10079 0.01677 3.07658 -0.06307 0.02462 -3.11503 -3.06722 0.01662 -0.02121 3.06263 0.00006 -3.14128 -3.14129 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000709 0.000104 0.008653 0.001981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.477478e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 19 19 20 3 4 5 12 18 19 18 25 15 21 18 20 21 22 21 30 31 22 32 33 22 34 35 13 14 16 23 17 24 16 17 26 27 20 28 29 1.6183 1.618 1.878 1.8731 1.8717 1.81 1.3769 1.022 1.4 1.3509 1.3182 1.4018 1.3832 1.3495 1.3859 1.0174 1.0167 1.3799 1.017 1.0158 1.3673 1.0553 1.0179 1.4087 1.4069 1.4054 1.0951 1.4076 1.0954 1.4321 1.4365 1.0944 1.0952 1.381 1.0875 1.0905 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 4 4 5 18 1 1 18 15 18 21 21 21 30 22 22 32 22 22 34 1 1 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 2 2 5 2 2 20 7 7 19 6 6 8 8 8 10 1 1 1 1 1 1 2 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 12 5 12 12 19 18 25 25 21 20 22 30 31 31 32 33 33 34 35 35 13 14 14 16 23 23 17 24 24 16 17 17 15 26 26 15 27 27 5 7 7 20 28 28 19 29 29 8 9 9 10 11 11 121.2808 109.1852 109.273 109.0747 109.131 95.9249 86.1862 122.5884 114.5078 122.8447 125.1495 111.7858 121.4788 117.2029 121.6865 120.5673 116.8713 122.8875 120.2318 112.1844 123.2248 124.5875 118.4745 118.3579 123.073 118.0368 120.4174 121.5332 118.2775 120.2666 121.4267 117.7599 123.8669 118.156 121.4138 120.4595 118.1265 121.0059 119.3019 119.6112 119.7492 114.2689 125.9816 110.8659 119.8386 129.2955 116.8932 118.4673 124.6395 123.5893 123.9277 112.4239 116.07 124.2692 119.6567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0007|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 4 4 12 12 3 3 4 4 5 5 19 19 18 18 1 1 25 25 21 21 15 15 20 20 18 18 22 22 21 21 30 30 31 31 32 32 33 33 34 34 35 35 1 1 14 14 1 1 13 13 12 12 23 23 12 12 24 24 6 6 17 17 6 6 16 16 2 2 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 18 18 19 19 18 18 18 18 15 15 21 21 18 18 20 20 21 21 22 22 21 21 21 21 22 22 22 22 22 22 22 22 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 18 25 18 25 18 25 13 14 13 14 13 14 5 7 20 28 2 7 2 7 16 17 8 9 2 5 19 29 6 9 10 11 6 8 6 8 8 11 8 11 8 10 8 10 16 23 16 23 17 24 17 24 15 26 15 26 15 27 15 27 13 26 13 26 14 27 14 27 7 29 7 66.9344 -110.34 -67.655 115.0706 179.7313 2.4568 21.941 -154.6311 156.6502 -19.9219 -90.7829 92.645 -179.7762 0.0562 -0.0563 179.9708 -178.7595 1.4294 -1.7115 178.4774 145.662 -39.8029 169.962 -13.047 -0.0396 179.7805 -0.0072 180.0039 -0.885 -178.1843 -179.0757 1.6689 -175.0391 2.2495 -3.4508 173.8378 0.2511 179.5431 179.1409 -1.5671 -0.5138 -179.7442 178.8513 -0.3791 -178.1017 0.6245 -1.7017 177.0245 178.2875 0.2239 1.8835 -176.1801 0.0009 179.8789 -178.7103 1.1677 -0.3674 -177.0822 177.6726 0.9579 176.253 -3.6278 1.3988 -178.482 -175.7239 0.9808 -1.2089 175.4958 0.0509 -179.9609 -179.9795 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2933999999998 AuxInfo=1/0/N:16,17,13,14,20,19,15,12,22,21,18,10,11,9,7,6,8,5,3,4,2,1/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,19.1,20.1/rA:35SSO1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;;s1;s12;s12;s6;s13s15;s14s15;s2s5s7;s2;s7s19;s6s8s9;s8s10s11;s13;s14;s5;s16;s17;s19;s20;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452806 0.000000 1.437298 4.939413 0.000000 1.437629 4.935983 2.513715 0.000000 1.771903 2.771356 2.592652 2.594482 0.000000 5.917787 8.688229 6.520432 6.556639 6.428767 0.000000 3.152338 2.615868 3.339255 3.328383 2.416708 8.758195 0.000000 8.219866 10.686267 8.905083 8.722939 8.622294 2.399891 10.987540 0.000000 6.947008 8.923965 7.910057 7.311264 7.077099 2.441335 9.422457 2.322509 0.000000 10.133147 12.891525 10.656728 10.635735 10.717614 4.294253 13.043734 2.332444 4.604817 0.000000 8.369022 11.358104 8.679221 9.049040 9.060943 2.863805 11.318993 2.463260 4.411742 2.382116 0.000000 1.713949 5.325902 2.588269 2.585160 2.614309 4.205084 4.681390 6.512136 5.345288 8.436546 6.717920 0.000000 2.708032 5.918405 2.957534 3.851902 3.392934 3.670934 5.482259 6.062149 5.292507 7.847162 5.905370 1.405952 0.000000 2.706459 5.963101 3.841569 2.943074 3.429012 3.733630 5.495607 5.805002 4.407509 7.811509 6.405174 1.401133 2.424953 0.000000 4.524286 7.449949 5.191043 5.189376 5.078140 1.398453 7.378737 3.725854 3.024814 5.666027 4.103193 2.810515 2.428453 2.427796 0.000000 3.998579 6.952952 4.326811 4.986772 4.564702 2.395524 6.787701 4.766319 4.297786 6.508377 4.575862 2.425719 1.385209 2.803671 1.420886 0.000000 4.001576 6.992995 4.983231 4.320941 4.594434 2.487191 6.802003 4.426292 3.124745 6.460847 5.207671 2.426340 2.805066 1.389805 1.416549 2.449250 0.000000 2.766340 1.803319 3.257599 3.253209 1.375901 7.793598 1.326884 9.961593 8.340207 12.079350 10.422600 3.950970 4.696589 4.726742 6.450727 5.903093 5.930019 0.000000 5.206255 1.744913 5.461501 5.452256 3.847354 10.161164 2.358459 12.243832 10.497278 14.418751 12.806616 6.449356 7.123931 7.154072 8.858355 8.298826 8.327330 2.502056 0.000000 4.554563 2.554582 4.673099 4.660823 3.596608 10.022114 1.410720 12.208123 10.556202 14.311718 12.613709 6.031911 6.785474 6.802308 8.660950 8.065344 8.082781 2.261373 1.362449 0.000000 6.880995 9.317750 7.637926 7.387787 7.237144 1.334750 9.601624 1.405160 1.403345 3.665430 3.044079 5.182575 4.836300 4.455003 2.454190 3.625597 3.087677 8.572706 10.858895 10.816161 0.000000 8.764603 11.522928 9.277859 9.328347 9.330481 2.903279 11.658298 1.340619 3.607340 1.415761 1.394408 7.063106 6.442320 6.505965 4.283998 5.097662 5.174554 10.692685 13.038262 12.924622 2.442501 0.000000 2.857040 5.826195 2.581559 4.185963 3.470169 4.544982 5.286892 6.916037 6.286575 8.584863 6.499217 2.168690 1.097192 3.417607 3.424321 2.151708 3.902113 4.605761 6.912488 6.538253 5.758964 7.184654 0.000000 2.858854 5.913309 4.171749 2.557074 3.538968 4.633018 5.317280 6.508218 4.920017 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0.000000 1.873100 5.523653 2.851032 2.848337 2.785981 4.211096 4.847731 6.484492 5.217939 8.391854 6.515746 0.000000 2.830048 6.091621 3.136442 4.099015 3.547671 3.724598 5.620394 6.111681 5.198643 7.836443 5.791624 1.408744 0.000000 2.826878 6.134223 4.091793 3.121826 3.566085 3.775956 5.623896 5.785904 4.344559 7.806254 6.191505 1.406897 2.475289 0.000000 4.686733 7.632912 5.430991 5.427247 5.255042 1.399980 7.540880 3.711397 2.941946 5.598237 3.863302 2.814110 2.474719 2.475478 0.000000 4.136227 7.130874 4.518828 5.226085 4.731048 2.424546 6.937773 4.805931 4.194877 6.463053 4.438090 2.412694 1.405442 2.838005 1.432083 0.000000 4.137680 7.167364 5.227039 4.509280 4.746540 2.502944 6.942580 4.385712 3.079383 6.425916 4.946161 2.416015 2.843401 1.407618 1.436467 2.460837 0.000000 2.864996 1.871666 3.496276 3.499666 1.376883 7.970596 1.318156 10.058183 8.294608 12.151483 10.409519 4.129460 4.851495 4.871987 6.627957 6.069732 6.087474 0.000000 5.305982 1.810016 5.661291 5.670901 3.864616 10.354444 2.371363 12.345572 10.459382 14.485122 12.813185 6.641269 7.291088 7.317855 9.051526 8.481253 8.504956 2.515675 0.000000 4.602893 2.638906 4.819016 4.815575 3.583980 10.186204 1.401796 12.294229 10.508351 14.380315 12.593181 6.195821 6.921822 6.932359 8.824240 8.216410 8.226790 2.252584 1.380966 0.000000 7.010321 9.405357 7.862021 7.576454 7.346567 1.350867 9.700298 1.383246 1.385865 3.609011 2.842367 5.156367 4.864713 4.461698 2.441791 3.637295 3.080258 8.678812 10.975428 10.912887 0.000000 8.881140 11.595448 9.477868 9.486703 9.432538 2.835452 11.755701 1.349502 3.572047 1.379894 1.367337 7.018733 6.461985 6.475685 4.224118 5.093963 5.110781 10.791217 13.142570 13.015421 2.384122 0.000000 2.941287 5.997570 2.688796 4.414538 3.608051 4.609564 5.415996 6.991516 6.189235 8.587772 6.444237 2.178512 1.095093 3.458825 3.474085 2.187317 3.937877 4.750764 7.072959 6.666760 5.798988 7.233371 0.000000 2.933956 6.081874 4.396271 2.658180 3.645236 4.683102 5.425187 6.488272 4.903556 8.539301 7.065540 2.175460 3.458008 1.095358 3.475712 3.932300 2.188392 4.792878 7.127688 6.689836 5.201300 7.254857 4.347444 0.000000 2.482698 2.961019 3.495584 3.524394 1.022002 5.981524 3.320621 8.007325 6.260455 10.117322 8.462740 2.664690 3.265134 3.322201 4.699636 4.245913 4.290703 2.113456 4.374525 4.361433 6.635728 8.769883 3.466569 3.568593 0.000000 5.005113 7.782863 5.128101 6.203425 5.532138 2.615350 7.686493 4.815886 4.613891 6.195664 4.074635 3.414515 2.175408 3.932157 2.173993 1.094396 3.445921 6.815874 9.149065 8.925529 3.848968 4.883781 2.533040 5.026330 5.020186 0.000000 4.991497 7.854202 6.185289 5.089599 5.556993 2.765841 7.687474 4.078009 2.692727 6.147247 5.013124 3.409344 3.937259 2.165595 2.194896 3.455173 1.095193 6.844888 9.192341 8.938722 2.902868 4.935311 5.031146 2.514878 5.097946 4.351601 0.000000 6.392864 2.533265 6.713418 6.725779 4.913524 11.322112 3.418441 13.259673 11.330250 15.416056 13.788131 7.697949 8.318029 8.348496 10.044115 9.479472 9.506601 3.585864 1.087459 2.234234 11.899189 14.085783 8.081179 8.143056 5.346613 10.118014 10.169545 0.000000 5.261344 3.701247 5.312060 5.301635 4.514637 11.068118 2.147454 13.214825 11.464452 15.273307 13.436042 6.978926 7.721720 7.723717 9.688195 9.058555 9.062076 3.252087 2.192783 1.090513 11.834156 13.902896 7.418354 7.424501 5.362372 9.766083 9.763932 2.690111 0.000000 7.907497 9.536155 9.020414 8.296334 7.889223 3.298727 10.213088 2.408163 1.017374 4.535306 4.665615 6.196271 6.206142 5.268000 3.953155 5.194340 4.032572 9.104707 11.180649 11.297219 2.060282 3.756908 7.187564 5.729197 7.085957 5.553444 3.503811 12.010514 12.267253 0.000000 6.192729 7.858975 7.344772 6.650692 6.123351 2.686726 8.452258 3.251671 1.016658 5.566477 4.907812 4.534697 4.661249 3.662824 2.706920 3.868114 2.586490 7.348863 9.473745 9.550092 2.105796 4.451757 5.658624 4.181389 5.332503 4.448541 2.337651 10.335626 10.516726 1.766536 0.000000 10.727916 13.175871 11.434828 11.232351 11.167755 4.700140 13.519050 2.451694 4.568416 1.017039 3.274418 8.863846 8.406962 8.169001 6.068306 7.049431 6.764428 12.504098 14.785360 14.741524 3.834431 2.051127 9.214415 8.831434 10.447452 6.863926 6.362320 15.689285 15.658294 4.273927 5.574350 0.000000 10.852245 13.668315 11.332469 11.447307 11.486991 4.887902 13.789232 3.261649 5.563026 1.015843 2.629643 9.010619 8.371290 8.505976 6.257868 6.998551 7.157742 12.849615 15.212063 15.064333 4.476876 2.111475 9.051313 9.268267 10.840227 6.629109 6.938055 16.157579 15.935503 5.540838 6.498509 1.762580 0.000000 7.286548 10.343983 7.683670 8.034080 8.006329 1.735264 10.249008 2.529489 3.774740 3.275993 1.055344 5.474849 4.737634 5.219954 2.869869 3.389913 4.033974 9.371600 11.785467 11.547005 2.406502 2.018190 5.410810 6.139461 7.446717 3.091239 4.252438 12.768834 12.385079 4.426488 4.296827 4.065220 3.659901 0.000000 8.978226 12.126956 9.230477 9.709443 9.782270 3.535512 11.983651 3.328184 5.229521 2.630934 1.017932 7.216774 6.404362 6.991706 4.697958 5.093511 5.811480 11.141217 13.556028 13.291945 3.860291 2.105009 6.949070 7.878369 9.242726 4.600799 5.921431 14.540188 14.105779 5.654152 5.920601 3.635925 2.477739 1.835643 0.000000 0.6507039 0.0772106 0.0733165 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 69877 LenC2= 10441 LenP2D= 31967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.20D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1754.45534202210 -1754.09123988293 0.364102139169 -1754.84390563914 -0.752665756206 -1754.73412785430 0.109777784834 -1755.12766999600 -0.393542141691 -1755.18160205296 -0.053932056968 -1755.18718445183 -0.005582398864 -1755.18835691475 -0.001172462925 -1755.18852908826 -0.000172173506 -1755.18853751097 -0.000008422711 -1755.18853959416 -0.000002083186 -1755.18859803194 -0.000058437785 -1755.18860061587 -0.000002583923 -1755.18859903742 0.000001578443 -1755.18860097817 -0.000001940749 -1755.18860103794 -0.000000059772 -1755.18860103860 -0.000000000659 -1755.18860103883 -0.000000000223 -1755.18860103881 0.000000000015 -1755.18860103885 -0.000000000043 -1755.18860104 20 1.750473289239e+03 -8.077563146124e+03 2.598412808013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.13112334e+00 -9.32739209e-01 1.95428428e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040564482 -0.055252236 0.104748106 0.022184425 -0.017804382 0.033881760 -0.039398611 0.191699793 0.000055166 -0.050849873 -0.110282611 -0.152761778 -0.013491627 -0.018794313 0.037949835 0.004813444 0.002235364 0.002118633 0.000146331 0.001471833 -0.002952360 -0.003244681 -0.001270748 -0.007249948 0.001111959 0.011405643 0.002861649 -0.013613630 0.003496086 0.009121513 -0.007058022 -0.011954866 -0.004757722 0.063268984 -0.008206377 0.013811086 -0.013592767 0.014433126 0.006145538 -0.012250681 -0.013161736 -0.008422889 0.017703370 -0.001057065 0.007836940 0.003496839 -0.001405276 -0.001095821 0.002448352 -0.002042369 -0.002023962 -0.015658605 0.006656733 -0.012259440 -0.013380543 0.000441908 -0.000079538 0.007344048 0.012056710 -0.024346632 0.011713341 0.000786821 -0.000150962 0.003264722 -0.002577460 0.002662732 -0.000774926 -0.000657139 -0.000896827 -0.000666136 0.001580805 0.000065038 0.004228639 0.003514763 -0.007181149 0.002516538 0.001240596 0.001146981 0.002238591 -0.003256150 -0.000877473 -0.006702270 -0.002562174 0.005535292 -0.002634692 -0.000576839 0.001294678 0.009523618 -0.000757011 -0.001164370 -0.011827013 0.000738578 -0.001751890 -0.005957353 -0.004476994 -0.003321785 0.005930213 0.010758411 -0.002010205 -0.002967798 -0.010366068 0.006671411 0.011571329 0.003944646 -0.002601610 0.191699793 0.031588888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1755.27443107391 -1755.27471522308 -0.000284149168 -1755.27467911889 0.000036104184 -1755.27471742935 -0.000038310457 -1755.27482851014 -0.000111080795 -1755.27482770066 0.000000809487 -1755.27482652086 0.000001179795 -1755.27483062423 -0.000004103365 -1755.27483126206 -0.000000637830 -1755.27483126891 -0.000000006847 -1755.27483126963 -0.000000000730 -1755.27483126987 -0.000000000237 -1755.27483126984 0.000000000033 -1755.27483127 13 1.748807121544e+03 -7.996996815131e+03 2.559529120349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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0.95200 1.15190 0.27577 0.15681 0.50222 1.17439 0.81394 0.74089 0.59264 0.77742 0.92561 0.88711 -0.01229 0.07273 0.20750 1.17440 0.81406 0.75511 0.53591 0.91263 0.90703 0.79175 -0.00037 0.16333 0.16229 1.17440 0.81404 0.75448 0.54653 0.91324 0.88593 0.81075 0.01843 0.10957 0.20319 1.17445 0.81407 0.76862 0.37451 0.84658 0.89960 0.81057 -0.04323 -0.05092 0.10228 1.17438 0.81404 0.75225 0.55322 0.90360 0.89193 0.81706 0.07771 0.16039 0.22873 1.17435 0.81408 0.74798 0.54535 0.90101 0.89903 0.82252 0.06192 0.21027 0.19907 1.17452 0.81427 0.77661 0.39588 0.86458 0.82924 0.83150 -0.03717 0.21101 0.15689 1.17444 0.81426 0.75740 0.59072 0.84060 0.86297 0.89556 0.13259 0.27404 0.14602 1.17444 0.81431 0.77276 0.40177 0.87800 0.82611 0.88204 0.07944 0.19958 0.12623 1.17447 0.81440 0.78349 0.22488 0.88193 0.84610 0.79017 0.02881 0.09547 0.17324 1.17449 0.81450 0.78725 0.17601 0.86396 0.87082 0.77788 -0.00188 0.12631 0.15990 0.50726 0.20734 0.50694 0.20698 0.48270 0.16204 0.51219 0.23086 0.51293 0.20726 0.50518 0.22906 0.51087 0.23106 0.48670 0.17673 0.49066 0.16980 0.48520 0.16995 0.49305 0.19217 0.44416 0.12836 0.49411 0.20574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S S O O N N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H 1.033775 0.217421 -0.487188 -0.487303 -0.619912 -0.311280 -0.024316 -0.194716 -0.631250 -0.620773 -0.630283 -0.179945 -0.216138 -0.230557 0.303471 -0.373312 -0.375580 -0.017326 -0.488596 -0.154684 0.187035 0.250772 0.285397 0.286085 0.355256 0.256955 0.279811 0.265755 0.258066 0.336569 0.339539 0.344853 0.314773 0.427475 0.300152 0.00000 4.41933496e+00 -9.27802086e-01 1.76073697e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.2328 -2.3582 4.4753 12.3194 -91.9371 -137.6168 -155.2467 13.4882 -16.3481 0.0990 36.3298 -9.3499 -26.9798 13.4882 -16.3481 0.0990 638.7211 42.9977 48.9315 136.1256 41.8162 74.3923 70.2421 16.0554 25.9431 -12.6145 -9939.6631 -1015.3670 -1243.9463 684.9379 -187.4720 200.7498 188.5902 114.5866 189.5022 -2786.2425 -3065.6191 -374.2641 -77.2650 80.7347 96.1385 0 -1755.2748313 7.144E-9 1.63E-4 27.0102931,-6.9514477,-20.0588454,10.0281367,-12.1544211,0.0735816 C01 [X(C11H13N7O2S2)] 4.419335 -0.9278021 1.760737 @ -0.000138893 0.000105911 -0.000347798 0.000045073 0.000013254 -0.000090116 -0.000023931 0.000123425 0.000036467 -0.000010078 0.000001730 0.000092282 -0.000370045 -0.000420342 0.000252486 -0.000199763 -0.000027270 0.000008182 -0.000261248 -0.000048416 0.000022880 -0.000009385 -0.000147393 -0.000295561 -0.000010729 -0.000067329 -0.000150797 -0.000014125 -0.000162315 -0.000127483 0.000461175 0.000110386 -0.000256512 0.000406686 -0.000121650 0.000196391 -0.000186870 -0.000036821 -0.000110978 -0.000153212 0.000120014 0.000022051 -0.000203960 -0.000074489 -0.000229161 0.000192730 0.000059296 0.000055666 0.000094389 -0.000053354 0.000066126 0.000418949 0.000153659 -0.000033517 -0.000197297 0.000139559 -0.000138268 0.000214716 -0.000110725 0.000123472 0.000043314 -0.000030811 0.000420397 0.000042102 0.000485585 0.000505149 0.000029707 0.000008591 0.000005150 0.000012143 -0.000005290 -0.000009839 0.000015407 0.000090067 -0.000011586 -0.000037601 -0.000022058 -0.000018243 -0.000031479 0.000060420 -0.000004779 0.000122647 -0.000004430 -0.000006384 0.000002376 0.000014405 -0.000021176 -0.000065257 0.000057413 -0.000011025 0.000071295 -0.000007671 0.000017803 0.000017802 0.000120645 -0.000052582 -0.000071400 -0.000082133 0.000028625 -0.000207326 -0.000129455 0.000071459 0.000002090 -0.000112407 -0.000008781 326.2933999999998 AuxInfo=1/0/N:16,17,13,14,20,19,15,12,22,21,18,10,11,9,7,6,8,5,3,4,2,1/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,19.1,20.1/rA:35SSO1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;;s1;s12;s12;s6;s13s15;s14s15;s2s5s7;s2;s7s19;s6s8s9;s8s10s11;s13;s14;s5;s16;s17;s19;s20;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000276789 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H13N7O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2933999999998 0 1 AuxInfo=1/0/N:16,17,13,14,20,19,15,12,22,21,18,10,11,9,7,6,8,5,3,4,2,1/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,19.1,20.1/rA:35SSO1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;;s1;s12;s12;s6;s13s15;s14s15;s2s5s7;s2;s7s19;s6s8s9;s8s10s11;s13;s14;s5;s16;s17;s19;s20;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20960.inp" -scrdir="/scratch/" chk=000276789-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 000276789 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 32 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000523 0.000170 0.091825 0.028358 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.958043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.3857057451 262 604 262 88 88 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2933999999998 AuxInfo=1/0/N:16,17,13,14,20,19,15,12,22,21,18,10,11,9,7,6,8,5,3,4,2,1/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,19.1,20.1/rA:35SSO1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;;s1;s12;s12;s6;s13s15;s14s15;s2s5s7;s2;s7s19;s6s8s9;s8s10s11;s13;s14;s5;s16;s17;s19;s20;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614006 0.000000 1.618287 5.225378 0.000000 1.618027 5.245207 2.820642 0.000000 1.878019 2.820717 2.853646 2.851501 0.000000 6.082470 8.865150 6.756752 6.785144 6.606050 0.000000 3.204764 2.696064 3.518502 3.507018 2.401250 8.920891 0.000000 8.346599 10.755885 9.136940 8.885360 8.725017 2.409511 11.078975 0.000000 6.965883 8.843755 8.034381 7.419173 7.035582 2.415637 9.378456 2.301411 0.000000 10.252508 12.914177 10.845270 10.818879 10.796691 4.210352 13.126473 2.315597 4.606680 0.000000 8.330836 11.345516 8.725039 9.035025 9.043886 2.605750 11.298081 2.401830 4.213121 2.375054 0.000000 1.873101 5.523654 2.851032 2.848338 2.785980 4.211095 4.847732 6.484492 5.217938 8.391854 6.515745 0.000000 2.830048 6.091622 3.136443 4.099015 3.547672 3.724597 5.620395 6.111680 5.198643 7.836443 5.791623 1.408744 0.000000 2.826878 6.134224 4.091793 3.121826 3.566085 3.775956 5.623896 5.785904 4.344559 7.806254 6.191505 1.406897 2.475289 0.000000 4.686733 7.632912 5.430991 5.427248 5.255042 1.399980 7.540880 3.711396 2.941945 5.598237 3.863302 2.814109 2.474719 2.475479 0.000000 4.136227 7.130874 4.518828 5.226085 4.731048 2.424547 6.937773 4.805932 4.194878 6.463053 4.438090 2.412694 1.405441 2.838004 1.432083 0.000000 4.137680 7.167365 5.227039 4.509280 4.746541 2.502945 6.942581 4.385712 3.079383 6.425916 4.946161 2.416014 2.843401 1.407618 1.436467 2.460837 0.000000 2.864996 1.871666 3.496276 3.499666 1.376883 7.970596 1.318156 10.058183 8.294607 12.151484 10.409518 4.129460 4.851496 4.871987 6.627957 6.069732 6.087474 0.000000 5.305982 1.810016 5.661291 5.670901 3.864616 10.354444 2.371363 12.345572 10.459382 14.485122 12.813184 6.641269 7.291089 7.317855 9.051526 8.481253 8.504956 2.515675 0.000000 4.602893 2.638907 4.819015 4.815575 3.583980 10.186204 1.401795 12.294229 10.508350 14.380315 12.593181 6.195821 6.921823 6.932359 8.824240 8.216410 8.226790 2.252583 1.380966 0.000000 7.010321 9.405357 7.862021 7.576454 7.346567 1.350867 9.700297 1.383246 1.385865 3.609012 2.842367 5.156366 4.864712 4.461698 2.441791 3.637295 3.080258 8.678812 10.975428 10.912886 0.000000 8.881140 11.595449 9.477868 9.486703 9.432538 2.835452 11.755702 1.349502 3.572048 1.379894 1.367336 7.018733 6.461985 6.475685 4.224118 5.093963 5.110781 10.791217 13.142570 13.015421 2.384123 0.000000 2.941287 5.997570 2.688797 4.414539 3.608051 4.609564 5.415996 6.991516 6.189235 8.587772 6.444237 2.178513 1.095093 3.458825 3.474086 2.187317 3.937877 4.750764 7.072959 6.666760 5.798988 7.233371 0.000000 2.933957 6.081875 4.396271 2.658180 3.645236 4.683102 5.425187 6.488272 4.903556 8.539300 7.065539 2.175460 3.458008 1.095358 3.475712 3.932299 2.188392 4.792878 7.127688 6.689836 5.201300 7.254857 4.347444 0.000000 2.482698 2.961019 3.495584 3.524394 1.022002 5.981524 3.320621 8.007325 6.260455 10.117322 8.462740 2.664689 3.265134 3.322201 4.699636 4.245913 4.290703 2.113456 4.374524 4.361433 6.635728 8.769884 3.466568 3.568594 0.000000 5.005112 7.782863 5.128101 6.203425 5.532138 2.615350 7.686493 4.815886 4.613892 6.195664 4.074635 3.414514 2.175407 3.932157 2.173993 1.094396 3.445921 6.815873 9.149065 8.925529 3.848968 4.883781 2.533040 5.026330 5.020185 0.000000 4.991497 7.854203 6.185288 5.089599 5.556993 2.765841 7.687474 4.078009 2.692727 6.147247 5.013124 3.409343 3.937259 2.165595 2.194896 3.455174 1.095193 6.844888 9.192341 8.938722 2.902868 4.935311 5.031146 2.514877 5.097946 4.351601 0.000000 6.392863 2.533264 6.713417 6.725780 4.913523 11.322112 3.418441 13.259673 11.330249 15.416056 13.788131 7.697949 8.318029 8.348495 10.044115 9.479471 9.506601 3.585863 1.087458 2.234234 11.899188 14.085783 8.081179 8.143056 5.346613 10.118013 10.169545 0.000000 5.261343 3.701247 5.312059 5.301635 4.514637 11.068118 2.147453 13.214824 11.464451 15.273307 13.436041 6.978926 7.721720 7.723716 9.688195 9.058554 9.062076 3.252086 2.192783 1.090513 11.834155 13.902896 7.418354 7.424501 5.362372 9.766082 9.763932 2.690111 0.000000 7.907497 9.536156 9.020414 8.296334 7.889223 3.298728 10.213088 2.408163 1.017374 4.535305 4.665614 6.196270 6.206142 5.268000 3.953155 5.194340 4.032572 9.104707 11.180649 11.297219 2.060282 3.756908 7.187564 5.729197 7.085957 5.553444 3.503812 12.010514 12.267253 0.000000 6.192729 7.858975 7.344772 6.650692 6.123351 2.686727 8.452258 3.251671 1.016657 5.566477 4.907811 4.534696 4.661248 3.662823 2.706919 3.868114 2.586490 7.348863 9.473745 9.550092 2.105796 4.451758 5.658623 4.181389 5.332503 4.448541 2.337651 10.335625 10.516725 1.766537 0.000000 10.727916 13.175871 11.434828 11.232351 11.167755 4.700140 13.519050 2.451694 4.568417 1.017039 3.274417 8.863845 8.406961 8.169001 6.068306 7.049431 6.764427 12.504098 14.785359 14.741524 3.834431 2.051127 9.214415 8.831434 10.447452 6.863926 6.362320 15.689284 15.658293 4.273926 5.574350 0.000000 10.852245 13.668315 11.332468 11.447307 11.486990 4.887901 13.789232 3.261649 5.563026 1.015843 2.629643 9.010618 8.371290 8.505976 6.257867 6.998551 7.157741 12.849615 15.212063 15.064333 4.476876 2.111474 9.051314 9.268266 10.840227 6.629109 6.938055 16.157578 15.935502 5.540837 6.498509 1.762580 0.000000 7.286548 10.343984 7.683671 8.034081 8.006329 1.735264 10.249009 2.529489 3.774740 3.275993 1.055344 5.474849 4.737634 5.219954 2.869870 3.389914 4.033974 9.371601 11.785468 11.547006 2.406502 2.018190 5.410811 6.139461 7.446717 3.091240 4.252439 12.768834 12.385079 4.426488 4.296827 4.065219 3.659901 0.000000 8.978226 12.126956 9.230476 9.709443 9.782270 3.535512 11.983651 3.328183 5.229521 2.630935 1.017932 7.216774 6.404361 6.991706 4.697958 5.093511 5.811479 11.141217 13.556028 13.291945 3.860291 2.105008 6.949070 7.878368 9.242726 4.600799 5.921431 14.540187 14.105779 5.654151 5.920600 3.635925 2.477739 1.835642 0.000000 C11H13N7O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2933999999998 AuxInfo=1/0/N:16,17,13,14,20,19,15,12,22,21,18,10,11,9,7,6,8,5,3,4,2,1/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,19.1,20.1/rA:35SSO1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;;s1;s12;s12;s6;s13s15;s14s15;s2s5s7;s2;s7s19;s6s8s9;s8s10s11;s13;s14;s5;s16;s17;s19;s20;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6507038 0.0772106 0.0733165 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= 13861 NPrTT= 69877 LenC2= 10441 LenP2D= 31967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.20D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1754.49747278599 -1753.67605133715 0.821421448844 -1754.77235970153 -1.096308364382 -1754.81369305814 -0.041333356608 -1755.24703468846 -0.433341630324 -1755.24963832755 -0.002603639093 -1755.26916856587 -0.019530238320 -1755.27370310145 -0.004534535579 -1755.27457695452 -0.000873853064 -1755.27464356147 -0.000066606953 -1755.27465527233 -0.000011710860 -1755.27481289722 -0.000157624887 -1755.27481249268 0.000000404538 -1755.27481304251 -0.000000549830 -1755.27481484471 -0.000001802196 -1755.27481595422 -0.000001109517 -1755.27481599076 -0.000000036540 -1755.27481599141 -0.000000000648 -1755.27481599171 -0.000000000304 -1755.27481599171 0.000000000006 -1755.27481599172 -0.000000000015 -1755.27481599 21 1.748807314651e+03 -7.996997398291e+03 2.559529561902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228124 IEndB= 228124 NGot= 402653184 MDV= 402510607 LenX= 402510607 LenY= 402441522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 9.41D+02 1.94D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.68D+02 3.42D+00. 105 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.74D+00 1.84D-01. 105 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.57D-03 9.51D-03. 93 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 8.78D-07 1.24D-04. 21 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.88D-10 1.90D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 3.78D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 537 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.598 5.305 188.732 -5.866 11.782 151.696 671.791 39.260 432.179 -15.867 37.343 366.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3411.500S 2018-03-21T07:10:15.000+01:00 -88.31157 -88.11492 -18.76817 -18.76816 -14.04634 -14.03925 -14.02540 -14.02266 -13.99432 -13.99295 -13.98776 -10.03649 -10.01964 -9.99905 -9.96649 -9.95741 -9.93871 -9.93761 -9.92977 -9.92652 -9.92398 -9.92381 -7.90120 -7.71599 -5.92070 -5.92024 -5.91822 -5.73801 -5.73393 -5.72692 -0.98134 -0.93455 -0.89739 -0.89358 -0.88467 -0.83381 -0.82812 -0.82320 -0.79964 -0.79047 -0.72344 -0.71121 -0.70355 -0.66541 -0.63844 -0.61430 -0.58038 -0.56401 -0.55542 -0.55342 -0.52950 -0.51699 -0.51217 -0.49801 -0.49681 -0.48128 -0.45080 -0.44722 -0.44409 -0.44173 -0.42801 -0.41645 -0.40986 -0.40248 -0.40122 -0.39587 -0.37283 -0.37161 -0.37085 -0.36095 -0.34331 -0.33065 -0.32163 -0.29104 -0.28826 -0.26593 -0.25375 -0.24997 -0.24698 -0.24311 -0.24098 -0.23725 -0.23482 -0.23002 -0.21921 -0.21859 -0.19645 -0.18410 -0.10266 -0.08041 -0.06325 -0.04417 -0.04184 -0.02442 -0.01710 0.00472 0.01372 0.02965 0.04131 0.04382 0.05551 0.06051 0.06909 0.07239 0.08312 0.09052 0.09412 0.11133 0.12796 0.13603 0.13778 0.14808 0.15526 0.15600 0.16187 0.17060 0.18173 0.18495 0.20071 0.21476 0.22677 0.24185 0.25753 0.26095 0.26977 0.27470 0.27827 0.28053 0.28699 0.29004 0.29376 0.30319 0.31220 0.31764 0.32043 0.32239 0.33091 0.33512 0.34715 0.35024 0.35580 0.35888 0.36527 0.37396 0.37652 0.38473 0.38491 0.38806 0.39259 0.40435 0.40569 0.41229 0.41723 0.42335 0.43506 0.43979 0.44413 0.45192 0.45782 0.46840 0.48276 0.48640 0.49642 0.51053 0.51657 0.52915 0.53373 0.53864 0.55267 0.56312 0.57291 0.58483 0.59395 0.60605 0.60709 0.60928 0.62447 0.62949 0.63911 0.65107 0.65441 0.66444 0.68170 0.69689 0.70136 0.71357 0.72372 0.72739 0.73821 0.76551 0.77659 0.79228 0.79841 0.80916 0.83086 0.83607 0.84040 0.85841 0.86033 0.87415 0.88326 0.88907 0.90698 0.92964 0.93879 0.94060 0.95661 0.98652 0.99862 1.02080 1.02730 1.03588 1.04920 1.05663 1.10885 1.13027 1.14485 1.16719 1.17107 1.20878 1.25868 1.28705 1.31576 1.33637 1.35128 1.39216 1.39693 1.43214 1.43790 1.44680 1.49364 1.59205 5.05635 5.08240 5.10598 5.10811 5.15412 5.19248 7.33964 7.41353 22.28119 22.35868 22.37224 22.42764 22.43248 22.52162 22.55186 22.60855 22.63011 22.68762 22.75510 31.41093 31.45471 31.47070 31.47279 31.51598 31.53317 31.57040 41.42617 41.45191 191.57733 191.66337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S S O O N N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H 1.033745 0.217482 -0.487166 -0.487316 -0.619962 -0.311359 -0.024274 -0.194796 -0.631278 -0.620788 -0.630332 -0.180060 -0.216044 -0.230517 0.303556 -0.373272 -0.375712 -0.017384 -0.488595 -0.154732 0.187262 0.250860 0.285401 0.286073 0.355261 0.256934 0.279807 0.265765 0.258091 0.336565 0.339528 0.344858 0.314777 0.427478 0.300146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O N N N N N N N C C C C C C C C C C C 1.033745 0.217482 -0.487166 -0.487316 -0.264701 -0.311359 -0.024274 -0.194796 0.044814 0.038847 0.097292 -0.180060 0.069357 0.055557 0.303556 -0.116338 -0.095906 -0.017384 -0.222831 0.103359 0.187262 0.250860 0.00000 4.41047179e+00 1.88033957e+00 -7.09121852e-01 4.38597505e+02 5.30537264e+00 1.88732120e+02 -5.86589627e+00 1.17822388e+01 1.51696439e+02 -49.7720 -9.5210 -2.0861 0.0010 0.0018 0.0018 3.4021 12.2741 19.8497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.7532 11.0263 19.8180 35.3970 45.9359 53.2179 69.8114 97.2546 106.0792 116.9105 150.6422 154.2767 164.3950 199.4354 205.1878 208.6538 262.7940 274.7427 298.2311 309.9117 333.7705 343.1586 381.1345 402.2445 412.6318 428.8536 438.4769 464.8409 484.7379 502.2072 508.3511 520.7833 531.6782 541.3564 547.5475 584.9741 593.3030 599.5108 617.1282 659.8481 684.7379 690.1743 701.6614 711.4982 716.5530 746.0908 792.8726 822.9219 833.7327 838.8121 856.0753 859.8318 877.1503 931.4222 964.4238 965.3310 978.7100 982.5213 997.7942 1009.4847 1031.6623 1050.7226 1074.4173 1082.9729 1111.5492 1168.6768 1178.0062 1226.3124 1270.6995 1278.8086 1287.3013 1307.9868 1350.7675 1408.0912 1421.9586 1455.5578 1474.1255 1478.6282 1522.3802 1535.5940 1561.4704 1570.9841 1582.5598 1599.5500 1609.6351 1648.0908 2970.8869 3140.6744 3147.5552 3159.3448 3167.9678 3201.2648 3250.7175 3544.3306 3557.9224 3565.2026 3604.2850 3699.2160 3712.1077 7.0735 5.1811 7.4266 5.7912 4.9557 5.7637 4.8831 6.6710 5.9611 1.9080 5.7091 5.7645 7.8792 6.4601 9.9954 9.0419 5.0096 3.5095 1.1308 5.0979 5.4067 6.3444 4.9918 6.2117 2.7860 3.4171 8.3780 1.2113 1.2184 3.3888 3.6094 4.0097 3.3636 1.2316 1.2078 4.7876 7.4927 5.7996 6.8273 7.0623 7.8191 1.2959 5.9131 7.8303 3.7800 8.8809 4.3017 9.7422 7.3295 1.2390 1.7976 1.3306 4.2462 1.0968 2.6645 2.2503 1.4867 3.5898 2.6445 2.5196 1.8154 2.4085 1.3012 1.7290 1.3233 1.8991 1.1562 1.7054 2.1315 3.4605 1.3104 1.7322 4.5514 3.6313 3.3361 2.5391 2.1934 5.3596 3.0976 3.3647 7.3239 9.3315 5.1923 1.3123 1.7493 2.1140 1.0740 1.0877 1.0882 1.0967 1.0973 1.0915 1.1015 1.0441 1.0453 1.0795 1.0841 1.1054 1.1053 0.0103 0.0004 0.0017 0.0043 0.0062 0.0096 0.0140 0.0372 0.0395 0.0154 0.0763 0.0808 0.1255 0.1514 0.2479 0.2319 0.2038 0.1561 0.0593 0.2885 0.3549 0.4402 0.4272 0.5922 0.2795 0.3703 0.9490 0.1542 0.1687 0.5036 0.5496 0.6407 0.5602 0.2127 0.2134 0.9652 1.5540 1.2281 1.5320 1.8117 2.1600 0.3637 1.7152 2.3355 1.1435 2.9127 1.5933 3.8871 3.0018 0.5136 0.7762 0.5796 1.9249 0.5606 1.4601 1.2355 0.8390 2.0418 1.5512 1.5128 1.1384 1.5666 0.8850 1.1948 0.9633 1.5283 0.9453 1.5110 2.0278 3.3343 1.2794 1.7460 4.8928 4.2421 3.9743 3.1695 2.8082 6.9040 4.2298 4.6747 10.5211 13.5690 7.6618 1.9782 2.6704 3.3832 5.5850 6.3215 6.3520 6.4494 6.4884 6.5903 6.8579 7.7280 7.7962 8.0844 8.2975 8.9120 8.9733 15.6477 0.1628 0.4034 0.3037 3.0139 0.5640 2.8432 2.4297 0.3066 48.5882 38.6255 10.1286 8.2188 8.5947 2.8232 3.6845 12.5503 5.9823 28.9078 35.6199 40.7839 8.4870 11.6136 29.5596 7.3836 40.6330 189.9414 66.0882 473.1756 35.4254 12.2790 44.0335 13.8911 63.2508 58.1299 19.5256 87.1817 133.2676 3.2750 1.0469 16.0355 65.3615 0.1937 41.7545 7.6880 48.4525 21.2739 74.0357 64.0788 3.9886 56.7285 3.5276 12.8183 139.0840 47.4101 41.7109 0.6942 5.4568 5.1528 114.6663 10.9879 99.5059 43.6721 8.1701 9.2798 5.0958 80.7708 19.6029 30.3885 256.7236 5.5980 209.1015 20.8475 76.6559 81.3892 292.5039 389.5124 18.9162 386.5500 1561.7896 53.6929 509.4144 166.2991 275.0059 301.2381 905.5715 762.8465 2.1879 1.6702 3.8555 8.0103 10.1490 1.2449 52.3128 127.0188 55.9501 45.3534 50.8146 41.2594 16 16 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.03 0.01 0.05 0.17 0.01 -0.14 0.18 0.01 0.20 0.08 -0.01 -0.12 -0.37 0.00 0.01 -0.01 -0.01 -0.07 -0.26 0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.05 0.00 0.01 -0.02 0.02 0.00 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