Gaussian 09 GINC-KIMIK2030 CBGUSER 000090373 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.23829999999987 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,5,6,13,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:31SO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s1s3s4;s5;s6;s5;s6;s1;s2s4s12;s8;s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25542.inp" -scrdir="/scratch/" chk=000090373.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090373 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 7 12 13 5 6 7 7 13 8 10 9 11 14 20 15 21 16 22 17 23 13 24 25 18 26 19 27 18 28 19 29 30 31 1.7514 1.8013 1.2279 1.4106 1.4542 1.379 1.295 1.3801 1.3949 1.3949 1.3735 1.3736 1.3949 1.0853 1.395 1.0857 1.3949 1.0862 1.3949 1.086 1.5097 1.0924 1.0923 1.3948 1.0861 1.3948 1.086 1.3949 1.0862 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 7 3 3 8 3 3 9 1 1 3 5 5 14 6 6 15 5 5 16 6 6 17 1 1 1 13 13 24 2 2 4 8 8 18 9 9 19 10 10 18 11 11 19 14 14 16 15 15 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 6 7 7 13 8 10 10 9 11 11 3 4 4 14 20 20 15 21 21 16 22 22 17 23 23 13 24 25 24 25 25 4 12 12 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 91.0143 123.3714 119.8157 116.8129 113.5423 119.9905 120.0032 120.0063 118.4208 118.4242 123.155 116.816 115.9162 127.2678 119.9874 122.328 117.6831 118.4217 121.8466 119.7314 119.9984 122.3751 117.576 118.4234 122.0204 119.5508 104.8431 110.5119 110.5149 109.8702 109.8713 111.0534 124.0809 121.2349 114.6841 120.0122 120.0181 119.9696 120.0026 119.9939 120.0035 119.9999 120.0331 119.9643 119.9993 120.0002 120.0002 119.9958 120.0006 120.0036 119.9981 119.9994 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 7 6 6 7 7 5 5 7 7 5 5 6 6 13 13 7 7 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 1 1 24 24 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 3 4 13 24 25 8 10 8 10 9 11 9 11 1 4 1 4 1 3 2 12 14 20 14 20 16 22 16 22 15 21 15 21 17 23 17 23 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 2 4 2 4 2 4 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 31 -179.961 0.0219 -0.0046 -118.3362 118.3299 -29.9993 150.0185 150.0032 -29.979 89.9965 -89.9757 -90.0059 90.0218 149.9858 -29.9948 -30.0118 150.0076 -0.0329 179.9478 -179.9804 0.0287 -179.9911 -0.4356 -0.0089 179.5466 179.9965 -2.6524 0.0143 177.3654 -179.9819 0.2243 -0.0111 -179.8049 179.9964 0.8532 0.0256 -179.1176 -0.0057 179.9262 -179.5816 0.3504 -0.0094 -179.9577 179.7888 -0.1595 -0.0051 179.4003 -177.4813 1.9241 -0.0195 -179.8254 179.1454 -0.6605 179.9971 -0.0117 -61.2375 118.7536 61.2275 -118.7813 0.0149 -179.8784 -179.9171 0.1896 0.0147 179.9672 179.963 -0.0845 -0.0095 179.8838 -179.4153 0.478 0.0 -179.9525 179.8058 -0.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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= 10153 NPrTT= 51794 LenC2= 9150 LenP2D= 29752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.38D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00565 0.01117 0.01238 0.01561 0.01864 0.02028 0.02074 0.02146 0.02152 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02166 0.02197 0.02214 0.02216 0.02290 0.02312 0.02399 0.02428 0.03391 0.03848 0.05773 0.07228 0.10554 0.11754 0.15715 0.15768 0.15935 0.16000 0.16000 0.16001 0.16002 0.16007 0.16034 0.16201 0.19251 0.21981 0.22004 0.22013 0.22093 0.22993 0.23736 0.24031 0.24633 0.24901 0.25096 0.25177 0.25602 0.25956 0.30329 0.30708 0.34547 0.34596 0.35216 0.35255 0.35262 0.35271 0.35272 0.35280 0.35288 0.35317 0.35464 0.35577 0.37337 0.42057 0.42339 0.42539 0.43286 0.43840 0.45380 0.46360 0.46451 0.46541 0.46979 0.47260 0.47977 0.49027 0.49822 0.52134 0.64809 0.87546 0.93893 RFO step: Lambda=-1.69655541D-08. 1 2 0.00031671 0.00000005 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.57253 3.54923 2.36918 2.75081 2.76721 2.59790 2.50084 2.66430 2.68828 2.68557 2.66912 2.66906 2.66459 2.06481 2.66938 2.06886 2.66628 2.06154 2.66981 2.06878 2.94494 2.08012 2.08015 2.66943 2.07032 2.67368 2.06932 2.66951 2.07036 2.67347 2.06931 2.06941 2.06998 1.51977 2.05368 2.19083 2.03868 1.99917 2.06395 2.13656 2.08267 2.08516 2.08618 2.11183 2.04045 2.03588 2.20685 2.09754 2.10557 2.08008 2.08316 2.08680 2.11322 2.08794 2.08257 2.11268 2.08330 2.08660 2.11328 1.88522 1.91735 1.91752 1.91296 1.91330 1.91721 2.18559 2.11286 1.98473 2.10670 2.07761 2.09888 2.09611 2.08990 2.09717 2.11623 2.07090 2.09606 2.09584 2.08982 2.09753 2.07530 2.10264 2.10524 2.09612 2.09349 2.09358 3.13924 -0.00115 0.00162 -2.08422 2.08796 0.01252 -3.12857 -3.13159 0.01050 1.55454 -1.58161 -1.58475 1.56228 -3.13789 0.00237 0.00120 3.14146 0.00019 -3.14008 -3.14114 0.00120 -3.14028 0.00131 0.00084 -3.14077 3.14010 -0.00316 -0.00099 3.13893 3.14112 0.00312 -0.00599 3.13919 -3.14087 -0.00277 0.00625 -3.13884 -0.00008 -3.14155 3.14153 0.00005 0.00302 -3.13579 3.14096 0.00216 0.00040 -3.14124 -3.13950 0.00204 -0.00353 3.13614 -3.14157 -0.00191 3.14033 -0.00197 -1.05425 2.08663 1.05132 -2.09098 -0.00052 3.14113 3.14096 -0.00058 -0.00039 -3.13998 3.13840 -0.00119 0.00036 -3.14129 -3.14118 0.00035 0.00065 3.14024 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0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00016 -0.00005 0.00014 0.00017 0.00019 0.00034 0.00034 0.00028 0.00029 -0.00029 -0.00027 -0.00024 -0.00022 0.00007 -0.00004 0.00002 -0.00009 -0.00007 0.00005 0.00019 0.00019 0.00004 0.00005 0.00004 0.00004 -0.00004 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00022 -0.00022 -0.00031 -0.00031 -0.00022 -0.00021 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00011 0.00000 0.00003 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00002 0.00004 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0.00002 0.00000 0.00002 0.00000 -0.00024 0.00009 0.00004 -0.00001 0.00002 0.00002 0.00003 -0.00006 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00001 0.00007 0.00002 -0.00009 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00004 -0.00008 0.00002 0.00004 0.00009 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00010 0.00015 0.00017 0.00025 0.00013 0.00001 0.00027 0.00015 -0.00039 -0.00040 -0.00052 -0.00053 0.00005 -0.00003 0.00019 0.00011 0.00000 0.00008 0.00013 0.00013 -0.00005 0.00005 0.00006 0.00017 0.00006 0.00001 -0.00005 -0.00011 0.00000 0.00001 0.00001 0.00002 0.00002 0.00008 0.00001 0.00007 0.00000 -0.00002 -0.00011 -0.00012 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00007 -0.00007 -0.00019 -0.00020 -0.00029 -0.00030 -0.00025 -0.00025 -0.00007 0.00003 -0.00005 0.00005 0.00002 0.00001 0.00002 0.00002 0.00007 -0.00002 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 3.57229 3.54932 2.36922 2.75080 2.76723 2.59792 2.50087 2.66424 2.68829 2.68556 2.66909 2.66906 2.66458 2.06480 2.66940 2.06886 2.66629 2.06154 2.66981 2.06878 2.94485 2.08014 2.08014 2.66945 2.07032 2.67368 2.06932 2.66948 2.07037 2.67347 2.06931 2.06941 2.06998 1.51978 2.05370 2.19079 2.03869 1.99917 2.06396 2.13654 2.08269 2.08519 2.08614 2.11184 2.04052 2.03591 2.20676 2.09752 2.10558 2.08008 2.08316 2.08683 2.11319 2.08793 2.08254 2.11271 2.08330 2.08661 2.11327 1.88518 1.91726 1.91755 1.91300 1.91339 1.91718 2.18560 2.11284 1.98474 2.10670 2.07763 2.09886 2.09611 2.08989 2.09719 2.11623 2.07088 2.09608 2.09583 2.08982 2.09753 2.07531 2.10262 2.10526 2.09612 2.09349 2.09357 3.13907 -0.00125 0.00177 -2.08405 2.08821 0.01265 -3.12856 -3.13132 0.01065 1.55416 -1.58201 -1.58526 1.56176 -3.13784 0.00234 0.00139 3.14157 0.00018 -3.14000 -3.14101 0.00133 -3.14033 0.00136 0.00089 -3.14060 3.14016 -0.00315 -0.00105 3.13883 3.14112 0.00313 -0.00599 3.13922 -3.14085 -0.00269 0.00626 -3.13877 -0.00007 -3.14157 3.14142 -0.00008 0.00300 -3.13581 3.14093 0.00211 0.00039 -3.14127 -3.13945 0.00207 -0.00354 3.13613 3.14154 -0.00198 3.14014 -0.00217 -1.05454 2.08634 1.05107 -2.09124 -0.00059 3.14116 3.14091 -0.00053 -0.00038 -3.13997 3.13842 -0.00117 0.00043 -3.14132 -3.14109 0.00034 0.00065 3.14024 -3.13901 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.001427 0.000317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.678388e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 7 12 13 5 6 7 7 13 8 10 9 11 14 20 15 21 16 22 17 23 13 24 25 18 26 19 27 18 28 19 29 30 31 1.8905 1.8782 1.2537 1.4557 1.4643 1.3747 1.3234 1.4099 1.4226 1.4211 1.4124 1.4124 1.41 1.0927 1.4126 1.0948 1.4109 1.0909 1.4128 1.0948 1.5584 1.1008 1.1008 1.4126 1.0956 1.4149 1.095 1.4126 1.0956 1.4147 1.095 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 6 7 3 3 8 3 3 9 1 1 3 5 5 14 6 6 15 5 5 16 6 6 17 1 1 1 13 13 24 2 2 4 8 8 18 9 9 19 10 10 18 11 11 19 14 14 16 15 15 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 6 7 7 13 8 10 10 9 11 11 3 4 4 14 20 20 15 21 21 16 22 22 17 23 23 13 24 25 24 25 25 4 12 12 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 87.0764 117.6671 125.5252 116.8075 114.5442 118.2558 122.4161 119.3281 119.4711 119.5291 120.999 116.9094 116.6474 126.4432 120.1802 120.6402 119.1796 119.3561 119.5648 121.0787 119.63 119.3224 121.0475 119.3645 119.5534 121.0818 108.015 109.8558 109.8659 109.6047 109.6241 109.8483 125.2253 121.0579 113.7168 120.7048 119.0382 120.2571 120.0983 119.7423 120.1592 121.2509 118.6537 120.0953 120.0826 119.7377 120.1797 118.906 120.4724 120.6216 120.0985 119.9481 119.9532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 7 7 7 6 6 7 7 5 5 7 7 5 5 6 6 13 13 7 7 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 1 1 24 24 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 3 4 13 24 25 8 10 8 10 9 11 9 11 1 4 1 4 1 3 2 12 14 20 14 20 16 22 16 22 15 21 15 21 17 23 17 23 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 2 4 2 4 2 4 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 179.8652 -0.0661 0.0926 -119.417 119.6314 0.7176 -179.2539 -179.4269 0.6016 89.0688 -90.6197 -90.7994 89.5121 -179.788 0.1358 0.0686 179.9924 0.0107 -179.9133 -179.9741 0.0686 -179.9245 0.075 0.0479 -179.9527 179.9144 -0.1812 -0.0568 179.8476 179.9729 0.1789 -0.3433 179.8626 -179.9584 -0.1586 0.358 -179.8421 -0.0043 -179.9978 179.9962 0.0027 0.173 -179.6673 179.9638 0.1236 0.0229 -179.9801 -179.8799 0.1172 -0.2023 179.6874 180.001 -0.1093 179.9278 -0.113 -60.4041 119.5551 60.2363 -119.8045 -0.0299 179.9736 179.9635 -0.033 -0.0225 -179.9077 179.817 -0.0682 0.0206 -179.9829 -179.9764 0.0201 0.0373 179.9225 -179.8519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.23829999999987 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,5,6,13,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:31SO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s1s3s4;s5;s6;s5;s6;s1;s2s4s12;s8;s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.819852 0.000000 2.673648 4.670553 0.000000 2.593633 2.304709 2.396110 0.000000 3.936266 5.172446 1.410642 2.929327 0.000000 2.931831 5.758158 1.454245 3.607079 2.522214 0.000000 1.751430 3.397480 1.379023 1.294957 2.413727 2.413660 0.000000 5.101308 6.371467 2.429576 4.140977 1.394911 2.974662 3.633039 0.000000 3.738012 6.265087 2.429524 4.227502 3.341201 1.373488 3.229100 3.398559 0.000000 4.367655 4.863684 2.429695 2.946227 1.394868 3.732614 2.862210 2.416096 4.672988 0.000000 3.193340 6.552739 2.429681 4.512565 3.341191 1.373622 3.229372 3.803654 2.415978 4.349751 0.000000 1.801262 2.389475 3.870054 2.433918 4.892311 4.507326 2.534511 6.159955 5.147602 4.963870 4.961182 0.000000 2.630011 1.227942 3.573683 1.380073 4.264300 4.589673 2.238118 5.510138 5.175369 4.149394 5.336772 1.509691 0.000000 6.335200 7.165042 3.705307 5.080702 2.415929 4.348236 4.789361 1.394941 4.755168 2.789683 5.052623 7.256762 6.447633 0.000000 4.600161 7.478801 3.705363 5.535778 4.599423 2.378299 4.471092 4.491390 1.394983 5.944426 2.789741 6.117212 6.367183 5.777043 0.000000 5.760985 5.865172 3.705464 4.165059 2.416025 4.898060 4.234663 2.789892 5.735681 1.394940 5.475522 6.273552 5.331970 2.415904 6.966859 0.000000 4.169466 7.721197 3.705442 5.756298 4.599466 2.378379 4.471174 4.805351 2.789808 5.693858 1.394918 5.960973 6.498885 6.024406 2.415979 6.754358 0.000000 6.611999 6.945700 4.200431 5.090692 2.789789 5.145709 5.030480 2.416136 5.769350 2.416074 5.769348 7.305381 6.372452 1.394802 6.896074 1.394903 6.896196 0.000000 4.781909 8.131047 4.200426 6.186744 5.113780 2.746181 4.977188 5.093509 2.416093 6.374018 2.416057 6.475863 6.947338 6.341618 1.394845 7.409413 1.394914 7.395462 0.000000 5.281227 6.900223 2.697669 4.643711 2.177771 2.720941 3.983157 1.085265 2.768063 3.414598 3.595891 6.488939 5.976072 2.128450 3.685070 3.874497 4.341587 3.383349 4.378814 0.000000 4.106399 5.963245 2.662502 4.020867 3.394511 2.153808 3.306794 3.362512 1.085707 4.688278 3.401659 5.215488 5.000204 4.642143 2.151038 5.676528 3.875502 5.657552 3.398122 2.746876 0.000000 3.927150 4.181943 2.699535 2.554575 2.179027 4.060105 2.635093 3.415477 5.115093 1.086232 4.555013 4.282419 3.509257 3.874637 6.386285 2.128059 5.947126 3.383136 6.736970 4.339360 5.181160 0.000000 3.200218 6.502123 2.665862 4.548019 3.391551 2.155933 3.316720 4.054688 3.403007 4.095343 1.085971 4.898477 5.305781 5.162076 3.875622 5.194068 2.149268 5.649393 3.397089 4.106070 4.303396 4.149257 0.000000 2.411786 2.731057 4.561675 3.147318 5.676461 5.010111 3.274203 6.853209 5.408902 5.883991 5.521379 1.092359 2.143235 8.006898 6.259041 7.194947 6.356252 8.155534 6.689319 7.061120 5.396902 5.280189 5.611836 0.000000 2.411764 2.730971 4.561263 3.147437 5.478369 5.237687 3.274108 6.818027 6.033774 5.338836 5.486280 1.092272 2.143184 7.838898 6.968950 6.593039 6.500477 7.742197 7.175648 7.240510 6.193192 4.495417 5.223787 1.800988 0.000000 7.248935 8.143683 4.581295 6.057358 3.400373 5.005872 5.734954 2.154419 5.208340 3.875831 5.685101 8.232865 7.433768 1.086149 6.068480 3.400003 6.482475 2.153778 6.653985 2.442600 5.058906 4.960682 5.891612 8.933130 8.859235 0.000000 5.443805 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AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,5,6,13,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:31SO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s1s3s4;s5;s6;s5;s6;s1;s2s4s12;s8;s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.992762 0.000000 2.795787 4.746752 0.000000 2.751279 2.366150 2.408889 0.000000 4.207460 5.323460 1.455663 3.009104 0.000000 2.915484 5.900723 1.464346 3.685644 2.498561 0.000000 1.890503 3.487255 1.374749 1.323389 2.516843 2.418687 0.000000 5.232107 6.744918 2.470495 4.418213 1.422577 2.809457 3.768113 0.000000 3.453467 6.615746 2.484839 4.509812 3.340774 1.412436 3.283891 3.419774 0.000000 4.899005 4.850957 2.521213 2.860363 1.421142 3.824645 3.017408 2.454354 4.633674 0.000000 3.433174 6.603853 2.485547 4.501927 3.354364 1.412406 3.274325 3.432947 2.458606 4.652962 0.000000 1.878171 2.452821 3.932102 2.486734 5.088226 4.554046 2.596022 6.363701 5.135489 5.290308 5.118252 0.000000 2.786848 1.253717 3.624061 1.409887 4.405492 4.688003 2.299837 5.801995 5.410914 4.222383 5.398326 1.558394 0.000000 6.563655 7.589867 3.769768 5.380567 2.455353 4.218343 4.966279 1.410043 4.732239 2.827596 4.751355 7.543565 6.790404 0.000000 4.313069 7.850900 3.776640 5.819177 4.600058 2.438558 4.541211 4.409578 1.412577 5.955823 2.832439 6.122089 6.620082 5.645827 0.000000 6.301658 5.983868 3.799047 4.204874 2.448071 4.943952 4.425605 2.815531 5.661910 1.410935 5.685737 6.669291 5.512250 2.433137 6.909181 0.000000 4.296898 7.841011 3.777380 5.813260 4.610256 2.438831 4.534493 4.420178 2.832716 5.971127 1.412803 6.107693 6.609928 5.662225 2.451716 6.929025 0.000000 7.031999 7.276268 4.301472 5.308394 2.846538 5.119297 5.245032 2.453117 5.719904 2.460556 5.743778 7.688310 6.682078 1.412603 6.795174 1.412642 6.815620 0.000000 4.676664 8.396082 4.278889 6.371058 5.119137 2.814543 5.050837 4.833577 2.449838 6.523939 2.449744 6.553333 7.143709 6.058518 1.414853 7.464012 1.414741 7.282791 0.000000 5.202077 7.331949 2.690405 4.966284 2.191341 2.415353 4.065120 1.092651 2.855605 3.450639 2.859029 6.593165 6.278475 2.164353 3.580883 3.908054 3.584031 3.435092 3.894305 0.000000 3.689863 6.403395 2.692452 4.390225 3.382681 2.172440 3.344428 3.588171 1.094796 4.486100 3.443962 5.129271 5.275325 4.780292 2.188742 5.478087 3.927387 5.617409 3.448828 3.254093 0.000000 4.565394 3.825801 2.749779 2.101444 2.174451 4.197912 2.708168 3.440388 5.032651 1.090920 5.049237 4.587590 3.340243 3.918494 6.407332 2.183700 6.420613 3.451706 7.000072 4.351335 4.826763 0.000000 3.656434 6.381707 2.693399 4.375844 3.405997 2.172254 3.327774 3.609909 3.443848 4.520875 1.094754 5.098901 5.252535 4.813226 3.927065 5.521103 2.188943 5.659832 3.448742 3.259029 4.336584 4.856984 0.000000 2.478626 2.785115 4.637632 3.207178 5.788652 5.184494 3.347157 7.047746 5.509814 5.969478 5.881070 1.100754 2.188925 8.223741 6.446646 7.327412 6.765805 8.358725 7.018994 7.256358 5.345609 5.244508 6.003019 0.000000 2.478775 2.784405 4.640730 3.208974 5.793499 5.187211 3.349148 7.049454 5.900572 5.979141 5.494229 1.100769 2.189185 8.227066 6.782861 7.337369 6.433490 8.365722 7.021260 7.254678 6.034664 5.256976 5.315242 1.801708 0.000000 7.392275 8.663875 4.634779 6.422250 3.441673 4.818115 5.908781 2.165213 5.189444 3.923097 5.206654 8.502964 7.829528 1.095566 5.884545 3.431392 5.900103 2.180670 6.210052 2.474545 5.300961 5.013965 5.330249 9.176539 9.178121 0.000000 5.051844 8.537124 4.656896 6.588409 5.412541 3.431276 5.361084 5.168843 2.174681 6.717064 3.927473 6.791069 7.333671 6.307815 1.095036 7.616033 3.444584 7.455751 2.181211 4.351101 2.521010 7.167091 5.022086 6.966143 7.509793 6.469763 0.000000 6.975526 6.013591 4.678974 4.598030 3.433566 5.924878 5.086004 3.911062 6.648639 2.161835 6.674102 7.081363 5.766211 3.430336 7.935516 1.095590 7.957148 2.178993 8.516219 5.003623 6.395307 2.499073 6.441595 7.704237 7.716747 4.344409 8.625910 0.000000 5.027464 8.520916 4.657724 6.578981 5.427529 3.431462 5.350866 5.184406 3.927747 6.740729 2.174831 6.768125 7.317350 6.333301 3.444737 7.647478 1.095033 7.488254 2.181326 4.355233 5.022404 7.187814 2.521186 7.484129 6.943001 6.494286 4.350660 8.660724 0.000000 8.122597 8.167848 5.396496 6.312395 3.941624 6.181254 6.322217 3.445891 6.732836 3.452462 6.758507 8.729231 7.659526 2.182572 7.753824 2.184197 7.776461 1.095086 8.227357 4.337569 6.603886 4.357656 6.649590 9.389559 9.397128 2.519982 8.368274 2.519821 8.404896 0.000000 5.598354 9.415002 5.374272 7.441450 6.185899 3.909926 6.118684 5.803611 3.441450 7.597665 3.441472 7.473230 8.161289 6.954907 2.179233 8.495866 2.179187 8.233315 1.095386 4.805677 4.355343 8.093144 4.355438 7.888942 7.891089 6.989233 2.511840 9.559776 2.512148 9.136461 0.000000 0.3762679 0.3395870 0.1910416 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= 218 218 218 218 218 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 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= 10153 NPrTT= 51794 LenC2= 9100 LenP2D= 29471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.71D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1160.07854936846 -1159.35371112316 0.724838245299 -1160.13663852888 -0.782927405720 -1160.44529061111 -0.308652082233 -1160.45096880086 -0.005678189746 -1160.46449561381 -0.013526812947 -1160.46587984793 -0.001384234130 -1160.46619102167 -0.000311173736 -1160.46626475951 -0.000073737837 -1160.46627173836 -0.000006978856 -1160.46627563592 -0.000003897559 -1160.46627045816 0.000005177759 -1160.46627090221 -0.000000444043 -1160.46627072713 0.000000175080 -1160.46627114352 -0.000000416389 -1160.46627116258 -0.000000019061 -1160.46627116375 -0.000000001176 -1160.46627116398 -0.000000000231 -1160.46627116396 0.000000000022 -1160.46627116 19 1.157142113065e+03 -5.663241449924e+03 1.874333501601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30827053e+00 5.39934534e-01 7.35293855e-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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.055985155 -0.029892645 0.032376833 0.041064739 -0.016026404 -0.014623587 0.006412518 -0.020055135 -0.000461615 0.021685815 0.027131093 -0.014505623 -0.005161751 0.001284763 -0.005950422 0.039829342 0.011364594 0.004116146 -0.013585169 0.020060457 -0.005804920 -0.010885767 0.008820564 -0.007897799 -0.010274678 -0.001085029 -0.025427246 0.014326777 -0.001107252 0.013154118 -0.012824287 0.002044581 0.025028661 0.000795526 -0.013147906 0.001238993 0.002294675 0.005610137 -0.000214554 -0.002912886 0.006373581 -0.001710301 -0.006620850 -0.001061252 -0.011626137 0.004839870 -0.000742178 0.002975013 -0.007664861 -0.001207194 0.011137917 0.006694537 0.014595552 -0.000947692 -0.012667775 -0.001535442 0.000076627 -0.005605973 -0.004880606 -0.001521337 0.005792641 0.000201357 -0.003185560 -0.000449979 -0.006067469 -0.001053832 0.005444101 0.000613644 0.003001774 0.000794712 -0.005748175 -0.001146476 0.001955292 -0.004001531 0.003364087 -0.003250137 0.004474450 -0.002859227 -0.002902793 -0.000266024 -0.005580544 0.005246903 -0.000297043 0.002883583 -0.003070438 -0.000615960 0.005346884 0.003021055 0.005907639 -0.000049602 -0.006336006 -0.000745166 -0.000134162 0.055985155 0.012810292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1160.49771759917 -1160.49773830122 -0.000020702048 -1160.49773829954 0.000000001680 -1160.49773834850 -0.000000048968 -1160.49773839920 -0.000000050691 -1160.49773840300 -0.000000003806 -1160.49773840300 0.000000000005 -1160.49773840306 -0.000000000061 -1160.49773840303 0.000000000029 -1160.49773840 9 1.155644314947e+03 -5.605457256598e+03 1.846363738371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74110 1.22725 0.97895 1.00685 1.09211 0.84624 1.79481 1.78883 1.81012 0.21131 0.21237 0.20918 0.65447 0.57529 0.84655 0.50901 0.34484 0.91790 1.13255 0.85913 0.98120 0.84743 1.07117 1.29886 0.99641 0.22699 0.41344 0.35876 1.15912 0.83105 0.81305 0.76223 0.96482 0.96050 1.17054 0.07195 0.04911 0.40912 1.15969 0.83035 0.87853 0.74723 0.98137 1.03475 0.93783 0.01046 0.17015 0.32746 1.17442 0.81404 0.76420 0.33017 0.93792 0.80106 0.82223 -0.14682 -0.05199 0.22125 1.17437 0.81395 0.75653 0.41502 0.79134 0.83449 0.94682 -0.12617 0.25553 -0.11069 1.17456 0.81411 0.77713 0.47574 0.88036 0.85393 0.77392 0.08212 0.11757 0.22543 1.17434 0.81405 0.75311 0.52914 0.94075 0.90796 0.77947 0.17377 0.02503 0.24779 1.17440 0.81402 0.75576 0.53341 0.92859 0.75287 0.92828 0.04735 0.21762 0.15162 1.17436 0.81402 0.75386 0.56169 0.90873 0.96426 0.75269 0.08701 0.06956 0.22872 1.17440 0.81402 0.75577 0.53351 0.92278 0.75298 0.93394 0.02424 0.21888 0.17304 1.17434 0.81410 0.72487 0.80214 0.77637 0.91806 0.96566 0.10603 0.18209 0.30152 1.17462 0.81404 0.79870 0.26753 0.88001 0.85655 0.72615 0.05198 0.17379 0.16439 1.17441 0.81412 0.75482 0.53540 0.92522 0.92579 0.75459 0.01553 0.08916 0.24848 1.17442 0.81415 0.75657 0.52892 0.91277 0.75188 0.93933 -0.00255 0.24041 0.09244 1.17442 0.81410 0.75532 0.54409 0.94299 0.91291 0.74747 0.13587 -0.03259 0.24436 1.17442 0.81415 0.75657 0.52889 0.91657 0.75178 0.93558 0.02201 0.23960 0.06874 1.17441 0.81417 0.75528 0.53110 0.91226 0.93672 0.75696 -0.00577 0.12282 0.24513 1.17443 0.81416 0.75736 0.54284 0.94477 0.74361 0.90933 0.13439 0.23725 -0.02851 0.51481 0.22519 0.51204 0.22367 0.50250 0.15865 0.51207 0.22366 0.50343 0.19922 0.50342 0.19931 0.51585 0.25614 0.51447 0.24940 0.51522 0.25258 0.51446 0.24936 0.51545 0.25317 0.51469 0.24969 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 S O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.232791 -0.185950 -0.191493 -0.077813 0.333516 0.248799 -0.174860 -0.345415 -0.303922 -0.314897 -0.303571 -0.765180 0.092238 -0.237513 -0.208335 -0.238943 -0.208301 -0.243071 -0.229644 0.260009 0.264290 0.338853 0.264275 0.297347 0.297269 0.228012 0.236130 0.232199 0.236181 0.231384 0.235615 0.00000 -2.44157651e+00 7.18618879e-01 -1.86631466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2059 1.8265 -0.4744 6.4865 -122.2454 -111.4746 -113.3472 10.9419 -1.5048 0.6696 -6.5563 4.2144 2.3419 10.9419 -1.5048 0.6696 -136.5218 84.4701 -25.3234 0.7601 91.0842 -17.7063 -19.5573 5.4651 -9.5918 5.5296 -3428.6507 -3302.8904 -370.6616 395.5482 -127.6010 117.2372 59.0189 -91.4153 67.3532 -1351.5832 -599.6408 -715.7180 59.1348 -46.2480 -5.3823 0 -1160.4977384 3.83E-9 1.186E-5 -4.8744478,3.1333221,1.7411257,8.1350345,-1.1187463,0.4978267 C01 [X(C15H12N2O1S1)] -2.4415765 0.7186189 -0.1866315 @ 0.000016231 0.000031234 -0.000005859 0.000026323 -0.000014637 0.000002669 0.000017928 0.000020272 -0.000000744 0.000014411 -0.000002905 0.000001624 0.000000008 -0.000010190 -0.000006253 -0.000017336 0.000002647 -0.000020995 -0.000037101 -0.000045437 0.000006223 -0.000002856 0.000006688 -0.000003564 0.000015107 0.000009345 0.000012155 -0.000000031 -0.000014694 0.000005997 -0.000001800 -0.000004642 0.000006873 0.000019235 0.000011070 0.000005879 -0.000046985 0.000021479 -0.000008777 -0.000005155 -0.000007766 0.000008716 -0.000012618 0.000001841 -0.000000025 -0.000002105 0.000008555 0.000004926 0.000000904 0.000003323 0.000001076 0.000014257 -0.000007754 0.000001611 0.000004419 0.000002645 -0.000009795 0.000002091 0.000000413 0.000006055 -0.000002575 0.000001229 -0.000003059 -0.000001379 -0.000005609 0.000003193 -0.000001775 0.000001969 -0.000002741 -0.000005414 -0.000005496 -0.000005056 -0.000003524 -0.000008769 -0.000007036 0.000004758 0.000002486 0.000002646 0.000003395 0.000006741 -0.000003174 0.000003042 -0.000005304 0.000006468 -0.000001460 -0.000000181 -0.000003760 0.000000922 -0.000002040 0.000007453 -0.000000918 0.000003484 -0.000002724 256.23829999999987 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,5,6,13,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:31SO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s1s3s4;s5;s6;s5;s6;s1;s2s4s12;s8;s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000090373 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23829999999987 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,5,6,13,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:31SO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s1s3s4;s5;s6;s5;s6;s1;s2s4s12;s8;s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26374.inp" -scrdir="/scratch/" chk=000090373-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090373 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000124 0.000041 0.047627 0.014004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.9514156533 222 516 222 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 256.23829999999987 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,5,6,13,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:31SO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s1s3s4;s5;s6;s5;s6;s1;s2s4s12;s8;s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.992762 0.000000 2.795787 4.746753 0.000000 2.751278 2.366150 2.408889 0.000000 4.207460 5.323460 1.455663 3.009104 0.000000 2.915485 5.900723 1.464346 3.685644 2.498561 0.000000 1.890504 3.487256 1.374749 1.323389 2.516842 2.418686 0.000000 5.232108 6.744919 2.470495 4.418214 1.422577 2.809457 3.768113 0.000000 3.453467 6.615745 2.484838 4.509811 3.340774 1.412436 3.283890 3.419773 0.000000 4.899005 4.850956 2.521214 2.860363 1.421143 3.824645 3.017408 2.454354 4.633674 0.000000 3.433175 6.603853 2.485547 4.501926 3.354364 1.412406 3.274325 3.432947 2.458606 4.652962 0.000000 1.878170 2.452821 3.932101 2.486733 5.088225 4.554046 2.596022 6.363701 5.135489 5.290308 5.118252 0.000000 2.786848 1.253717 3.624062 1.409888 4.405492 4.688004 2.299838 5.801996 5.410915 4.222383 5.398326 1.558394 0.000000 6.563655 7.589867 3.769768 5.380567 2.455353 4.218343 4.966279 1.410043 4.732239 2.827597 4.751355 7.543565 6.790405 0.000000 4.313070 7.850901 3.776640 5.819177 4.600058 2.438559 4.541212 4.409578 1.412578 5.955824 2.832440 6.122089 6.620083 5.645827 0.000000 6.301658 5.983868 3.799047 4.204874 2.448071 4.943952 4.425604 2.815530 5.661909 1.410935 5.685737 6.669291 5.512250 2.433137 6.909181 0.000000 4.296899 7.841011 3.777379 5.813260 4.610256 2.438831 4.534493 4.420178 2.832716 5.971127 1.412803 6.107692 6.609928 5.662225 2.451716 6.929025 0.000000 7.032000 7.276268 4.301472 5.308394 2.846539 5.119297 5.245032 2.453117 5.719904 2.460556 5.743779 7.688309 6.682079 1.412603 6.795175 1.412642 6.815621 0.000000 4.676664 8.396082 4.278889 6.371058 5.119137 2.814543 5.050837 4.833577 2.449839 6.523939 2.449744 6.553333 7.143710 6.058518 1.414853 7.464012 1.414741 7.282792 0.000000 5.202077 7.331949 2.690405 4.966284 2.191341 2.415353 4.065120 1.092651 2.855604 3.450640 2.859029 6.593164 6.278476 2.164354 3.580883 3.908054 3.584030 3.435093 3.894304 0.000000 3.689863 6.403394 2.692452 4.390224 3.382681 2.172440 3.344428 3.588171 1.094796 4.486100 3.443963 5.129270 5.275325 4.780293 2.188742 5.478087 3.927387 5.617409 3.448829 3.254094 0.000000 4.565394 3.825800 2.749780 2.101445 2.174452 4.197913 2.708168 3.440389 5.032651 1.090920 5.049237 4.587590 3.340244 3.918495 6.407333 2.183700 6.420613 3.451707 7.000072 4.351335 4.826763 0.000000 3.656435 6.381707 2.693398 4.375843 3.405996 2.172254 3.327774 3.609909 3.443847 4.520875 1.094753 5.098901 5.252536 4.813226 3.927065 5.521103 2.188943 5.659832 3.448742 3.259028 4.336584 4.856984 0.000000 2.478626 2.785115 4.637632 3.207178 5.788652 5.184495 3.347157 7.047747 5.509814 5.969478 5.881070 1.100754 2.188925 8.223742 6.446646 7.327412 6.765805 8.358726 7.018995 7.256359 5.345609 5.244509 6.003019 0.000000 2.478774 2.784405 4.640730 3.208973 5.793498 5.187211 3.349148 7.049454 5.900571 5.979141 5.494229 1.100768 2.189185 8.227066 6.782861 7.337368 6.433490 8.365722 7.021261 7.254678 6.034663 5.256975 5.315243 1.801708 0.000000 7.392275 8.663875 4.634779 6.422250 3.441673 4.818115 5.908781 2.165212 5.189444 3.923097 5.206654 8.502963 7.829529 1.095565 5.884545 3.431392 5.900103 2.180670 6.210051 2.474546 5.300962 5.013965 5.330249 9.176539 9.178121 0.000000 5.051844 8.537124 4.656896 6.588408 5.412541 3.431276 5.361084 5.168843 2.174681 6.717064 3.927473 6.791068 7.333671 6.307815 1.095036 7.616032 3.444584 7.455751 2.181211 4.351100 2.521010 7.167091 5.022085 6.966143 7.509793 6.469762 0.000000 6.975526 6.013591 4.678974 4.598030 3.433566 5.924878 5.086004 3.911063 6.648639 2.161835 6.674102 7.081362 5.766211 3.430337 7.935516 1.095591 7.957149 2.178993 8.516219 5.003623 6.395307 2.499072 6.441595 7.704237 7.716747 4.344409 8.625910 0.000000 5.027464 8.520916 4.657723 6.578981 5.427529 3.431462 5.350865 5.184406 3.927747 6.740729 2.174830 6.768124 7.317350 6.333301 3.444737 7.647477 1.095033 7.488254 2.181326 4.355233 5.022404 7.187814 2.521186 7.484129 6.943001 6.494286 4.350660 8.660724 0.000000 8.122598 8.167848 5.396496 6.312395 3.941624 6.181254 6.322216 3.445891 6.732836 3.452462 6.758508 8.729230 7.659527 2.182572 7.753824 2.184197 7.776462 1.095086 8.227358 4.337570 6.603886 4.357655 6.649590 9.389559 9.397128 2.519982 8.368273 2.519821 8.404896 0.000000 5.598354 9.415002 5.374272 7.441450 6.185898 3.909926 6.118684 5.803610 3.441450 7.597665 3.441472 7.473229 8.161290 6.954907 2.179233 8.495865 2.179187 8.233315 1.095385 4.805676 4.355343 8.093144 4.355438 7.888943 7.891090 6.989232 2.511840 9.559776 2.512148 9.136461 0.000000 C15H12N2OS 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 0 256.23829999999987 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,5,6,13,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:31SO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s1s3s4;s5;s6;s5;s6;s1;s2s4s12;s8;s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3762678 0.3395870 0.1910416 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= 10153 NPrTT= 51794 LenC2= 9100 LenP2D= 29471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.71D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1160.12739250595 -1159.22062729293 0.906765213017 -1160.11228232833 -0.891655035405 -1160.47188812393 -0.359605795591 -1160.47464822804 -0.002760104114 -1160.49472773442 -0.020079506381 -1160.49710223558 -0.002374501159 -1160.49745825599 -0.000356020412 -1160.49752212211 -0.000063866114 -1160.49752564184 -0.000003519738 -1160.49752796711 -0.000002325262 -1160.49770431135 -0.000176344246 -1160.49770457923 -0.000000267876 -1160.49770436570 0.000000213529 -1160.49770482455 -0.000000458851 -1160.49770484708 -0.000000022534 -1160.49770484767 -0.000000000581 -1160.49770484786 -0.000000000195 -1160.49770484787 -0.000000000007 -1160.49770485 19 1.155644586312e+03 -5.605458048748e+03 1.846364341935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921873. 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= 24753 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= 1.11D-14 1.04D-09 XBig12= 6.17D+02 1.69D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 1.59D+02 2.81D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.09D+00 1.30D-01. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 1.06D-03 4.10D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 2.89D-07 5.82D-05. 18 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 1.98D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 3.44D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.088 -5.586 239.337 0.036 0.343 116.172 491.026 -54.256 477.014 0.176 1.120 226.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2389.600S 2017-06-16T21:13:03.000+02:00 -88.11140 -18.75054 -14.08219 -14.00638 -10.02159 -10.01156 -9.97398 -9.96567 -9.94274 -9.93517 -9.93513 -9.93336 -9.93291 -9.93281 -9.91495 -9.91417 -9.91053 -9.90983 -9.90325 -7.71204 -5.73464 -5.73081 -5.72166 -0.95980 -0.93168 -0.86319 -0.80081 -0.77985 -0.73283 -0.70521 -0.70367 -0.69605 -0.67965 -0.63880 -0.59829 -0.57670 -0.57566 -0.54975 -0.54295 -0.51057 -0.49775 -0.46061 -0.46001 -0.44433 -0.44412 -0.42835 -0.41687 -0.40210 -0.40177 -0.39921 -0.38455 -0.37944 -0.37391 -0.36781 -0.35316 -0.34287 -0.34174 -0.33149 -0.33042 -0.32480 -0.31893 -0.30791 -0.26942 -0.25385 -0.25370 -0.23429 -0.23220 -0.21946 -0.21238 -0.20727 -0.08464 -0.07153 -0.06559 -0.04182 -0.03089 -0.02887 0.00990 0.01350 0.06414 0.06545 0.09011 0.09719 0.10118 0.11001 0.12124 0.12400 0.12757 0.12949 0.12999 0.13647 0.14225 0.14868 0.16801 0.18187 0.18323 0.18809 0.19028 0.19868 0.21736 0.22846 0.23053 0.24097 0.25431 0.25811 0.26266 0.26450 0.26849 0.27018 0.27786 0.27977 0.29310 0.29589 0.30500 0.31466 0.32173 0.32597 0.32938 0.33549 0.34314 0.34617 0.35228 0.35292 0.36097 0.36192 0.36726 0.38288 0.38506 0.39028 0.39817 0.40289 0.40804 0.41446 0.41625 0.42073 0.42636 0.44643 0.45199 0.45509 0.47125 0.47450 0.48726 0.50763 0.52384 0.52576 0.53704 0.56148 0.57524 0.58540 0.58970 0.59391 0.60909 0.62194 0.62633 0.63262 0.63499 0.64257 0.66181 0.66421 0.67639 0.69085 0.71567 0.74563 0.76344 0.77911 0.79055 0.82036 0.84198 0.85384 0.87781 0.88651 0.89192 0.90592 0.91066 0.91835 0.93243 0.94675 0.96783 1.00157 1.00617 1.01701 1.01724 1.07254 1.08311 1.08385 1.10207 1.14144 1.14559 1.16492 1.19571 1.23474 1.23938 1.32539 1.32690 1.41056 1.44938 1.47029 1.51391 1.52609 1.65477 5.12582 5.13244 5.25198 7.41368 22.26885 22.33404 22.41940 22.44168 22.51182 22.53490 22.55678 22.56510 22.56789 22.61006 22.63333 22.64392 22.68357 22.74729 22.77294 31.51985 31.53597 41.53471 191.66543 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 S O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.232762 -0.185959 -0.191654 -0.077861 0.333801 0.248779 -0.174690 -0.345547 -0.303853 -0.314939 -0.303652 -0.765277 0.092331 -0.237602 -0.208375 -0.238885 -0.208295 -0.243081 -0.229585 0.260036 0.264260 0.338810 0.264289 0.297369 0.297291 0.228053 0.236133 0.232182 0.236185 0.231380 0.235596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N C C C C C C C C C C C C C C C 0.232762 -0.185959 -0.191654 -0.077861 0.333801 0.248779 -0.174690 -0.085512 -0.039593 0.023871 -0.039363 -0.170616 0.092331 -0.009550 0.027757 -0.006703 0.027890 -0.011701 0.006012 0.00000 1.90439139e+00 -1.69906485e+00 7.07271368e-03 2.53087912e+02 -5.58564038e+00 2.39337084e+02 3.57698111e-02 3.43224217e-01 1.16171863e+02 -6.6241 -2.8946 0.0007 0.0017 0.0021 7.1570 17.6134 41.1710 54.3115 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 16.7640 41.1032 54.2823 67.6615 71.6969 114.2514 121.8053 172.3539 216.1526 239.0468 267.5613 278.4297 310.8868 407.2519 409.8635 431.1710 442.0242 497.0848 511.4209 515.7883 554.4842 577.1944 603.9987 615.2213 626.0960 644.3126 669.6086 696.1706 699.3776 731.3883 753.5367 766.5922 807.2642 824.7639 847.4858 852.4855 888.1429 923.3707 931.6820 937.1033 980.0109 983.3676 985.4157 990.2277 1000.7038 1015.5884 1023.3395 1031.9193 1076.5706 1092.4296 1102.7223 1116.0494 1133.2642 1174.5466 1174.8395 1179.0449 1199.0624 1209.3222 1250.5631 1286.9260 1309.2186 1332.3868 1379.3429 1381.8306 1414.9619 1437.8188 1444.6421 1476.6500 1479.8870 1536.4429 1588.2852 1595.7293 1603.7277 1611.6722 1648.8913 3052.9264 3131.1109 3131.3975 3135.0915 3142.2265 3144.3550 3154.6657 3161.5975 3163.5001 3174.2472 3175.6206 3181.1258 3.8604 9.1211 4.1017 5.5997 5.1433 6.7364 3.2830 7.6943 4.4848 6.5871 8.2559 5.8077 4.9755 2.8610 2.9153 5.2160 9.7875 7.4093 5.3454 3.8003 2.8282 8.1995 7.5656 6.1825 7.6515 6.2957 7.4658 2.1266 1.8876 6.0504 2.3103 1.6213 3.7275 6.7647 1.2540 1.2488 1.7723 2.7266 1.3933 2.1010 1.3843 1.3438 6.0577 6.2832 1.3243 1.2977 2.1604 2.2508 1.5302 1.6118 1.1379 6.6315 3.5923 1.0555 1.0502 1.1215 1.1525 1.3067 4.0543 5.5249 1.3296 1.4071 9.5927 9.3105 1.0818 2.1944 2.4139 2.1523 2.3782 10.1237 6.5783 6.5319 6.0862 6.2057 12.1326 1.0563 1.1078 1.0853 1.0854 1.0905 1.0887 1.0931 1.0955 1.0974 1.1018 1.0958 1.0966 0.0006 0.0091 0.0071 0.0151 0.0156 0.0518 0.0287 0.1347 0.1235 0.2218 0.3482 0.2653 0.2833 0.2796 0.2885 0.5713 1.1267 1.0787 0.8237 0.5957 0.5123 1.6095 1.6262 1.3787 1.7672 1.5399 1.9723 0.6073 0.5440 1.9069 0.7729 0.5614 1.4312 2.7112 0.5306 0.5347 0.8237 1.3697 0.7126 1.0871 0.7833 0.7656 3.4657 3.6300 0.7814 0.7886 1.3330 1.4122 1.0449 1.1333 0.8152 4.8666 2.7182 0.8579 0.8541 0.9186 0.9763 1.1259 3.7357 5.3911 1.3427 1.4718 10.7531 10.4745 1.2762 2.6729 2.9681 2.7650 3.0687 14.0806 9.7774 9.7995 9.2226 9.4972 19.4351 5.8006 6.3989 6.2700 6.2854 6.3440 6.3420 6.4095 6.4519 6.4706 6.5406 6.5109 6.5384 0.2073 2.1646 0.3617 0.1834 0.8414 2.3888 7.4240 0.0645 0.4004 2.1302 1.1201 4.9802 3.1499 0.0186 0.0013 3.3845 5.4032 28.8292 0.7928 5.0074 2.4165 20.5180 0.1840 0.8416 0.1141 14.7136 0.3610 30.5684 53.2566 8.7455 21.9226 74.2786 8.5674 6.0930 1.2739 0.0601 5.5004 0.3388 5.1398 0.1732 0.0689 0.5526 0.0214 4.1812 0.0665 3.4044 13.6460 10.1809 10.2769 11.0645 0.3657 341.9497 47.3939 0.0057 0.0378 3.3307 0.5302 13.0570 85.3026 120.9585 0.0294 6.7180 2.5060 5.4263 20.3209 8.4274 58.6233 120.7178 23.3058 1173.7429 22.2676 2.4120 22.2563 30.0560 86.3112 5.6866 0.7860 0.1856 0.0336 17.9029 4.6582 20.5711 24.6882 12.5464 10.8565 4.8050 34.5739 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.20 -0.10 -0.08 -0.02 0.00 0.00 -0.21 0.10 0.08 -0.02 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.17 -0.11 -0.08 -0.04 0.00 0.00 -0.23 0.10 0.08 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.37 -0.18 -0.14 -0.01 0.00 0.00 -0.33 0.18 0.14 -0.01 0.01 -0.01 0.04 0.00 0.00 0.04 0.00 0.00 0.33 -0.19 -0.14 -0.05 0.00 0.00 -0.40 0.18 0.14 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.33 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.09 0.11 0.00 -0.07 0.00 0.00 -0.02 -0.11 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 0.14 0.11 0.00 -0.13 0.00 0.00 0.04 -0.11 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 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