Gaussian 09 GINC-KIMIK2077 CBGUSER 000234715 EM64L-G09RevD.01 18-Dec-2017 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 280.2183999999998 0 1 AuxInfo=1/0/N:18,14,15,10,11,16,19,17,13,9,12,20,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1,19.1/rA:32SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;;s16s17;s6s17;s4s8s17;s5;s10;s11;s14;s15;s16;s18;s19;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17856.inp" -scrdir="/scratch/" chk=000234715.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 000234715 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 32 16 16 16 14 14 14 14 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 15.9949146 15.9949146 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 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 0 0 2 2 2 2 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 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 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 17 18 19 2 3 5 9 20 12 21 12 19 13 29 30 20 31 32 10 11 14 22 15 23 16 14 15 24 25 18 26 18 19 20 27 28 1.4532 1.4384 1.768 1.6927 1.2201 1.3874 1.0303 1.3835 1.3515 1.3853 1.0043 1.0044 1.4019 1.0038 1.0099 1.4069 1.4065 1.3845 1.0979 1.3872 1.0991 1.4236 1.4222 1.419 1.0857 1.0855 1.3854 1.0857 1.4103 1.4061 1.4826 1.0949 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 12 12 13 13 29 20 20 31 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 12 12 18 18 18 19 16 16 17 6 6 17 4 4 8 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 9 5 9 9 12 21 21 19 29 30 30 31 32 32 10 11 11 14 22 22 15 23 23 6 16 16 14 15 15 13 24 24 13 25 25 18 26 26 19 20 20 17 27 27 17 28 28 8 17 17 119.5621 98.2562 110.2889 108.21 112.4415 106.3399 124.925 117.9693 116.8064 118.0577 121.0267 120.9775 116.4254 122.5799 118.6803 115.7837 120.0362 120.5328 119.427 121.0201 119.4723 119.5063 120.8761 119.4705 119.6534 115.8617 122.1713 121.9584 119.8665 120.0375 120.0759 119.2463 120.3606 120.3911 119.352 120.1743 120.4734 118.4787 120.6109 120.9102 118.455 118.6623 122.8288 119.9728 120.7493 119.2778 123.0259 115.5372 121.4333 119.277 124.4194 116.2974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 5 5 1 1 21 21 19 19 12 12 29 29 30 30 31 31 32 32 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 5 5 6 6 7 7 15 15 7 7 14 14 12 12 26 26 19 19 20 20 18 18 20 20 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 19 19 13 13 13 13 20 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 12 21 12 21 12 21 10 11 10 11 10 11 6 16 6 16 5 16 17 28 14 15 14 15 4 17 4 17 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 18 26 18 26 10 24 10 24 11 25 11 25 17 27 17 27 16 27 16 27 6 28 6 28 4 8 4 8 176.4095 -10.0917 -58.662 114.8368 62.3507 -124.1505 -18.8652 160.4032 -155.0675 24.2009 86.6758 -94.0558 -6.4693 174.5781 179.9636 1.011 179.307 -1.7379 0.1499 179.4664 -8.1964 173.4318 -173.3962 8.232 -165.1958 15.673 -5.4826 175.3863 179.8821 0.3023 0.6056 -178.9742 -179.7583 0.1405 -0.4855 179.4133 -0.2969 -179.7916 179.2828 -0.2119 0.063 179.8486 -179.8356 -0.0501 -179.8314 0.2831 1.2795 -178.6061 -178.5038 0.9908 -0.1326 179.3619 178.617 -1.1679 0.2486 -179.5363 0.7689 -179.1686 -179.3459 0.7166 -2.2553 177.6831 -179.6604 0.278 1.8333 -177.4438 179.1236 -0.1536 37.2119 -143.7068 -140.073 39.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9530 LenP2D= 30276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.42D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00263 0.00861 0.01298 0.01652 0.01675 0.01739 0.01802 0.01835 0.01866 0.01884 0.01887 0.01947 0.02008 0.02010 0.02041 0.02076 0.02104 0.02118 0.02149 0.02160 0.02168 0.02220 0.02447 0.02613 0.03548 0.04858 0.08759 0.10946 0.13459 0.14515 0.14909 0.15490 0.15893 0.15996 0.16000 0.16000 0.16001 0.16004 0.16009 0.16047 0.16168 0.16737 0.18754 0.22004 0.22168 0.22412 0.22526 0.23339 0.23641 0.24293 0.24617 0.24799 0.25004 0.25064 0.25334 0.27375 0.28742 0.30623 0.33843 0.33870 0.33918 0.34265 0.35308 0.35330 0.35501 0.35543 0.39768 0.40174 0.40969 0.42675 0.42791 0.43474 0.43777 0.43845 0.45477 0.46071 0.46169 0.46361 0.46934 0.47104 0.47436 0.47931 0.48108 0.48573 0.51387 0.53686 0.59385 0.94692 0.97947 RFO step: Lambda=-3.00101479D-08. 1 2 0.00107764 0.00000081 0.00000053 0.00000011 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 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 3.07961 3.05832 3.54609 3.51018 2.40189 2.62466 1.94114 2.58848 2.56839 2.62387 1.92027 1.92015 2.62342 1.92288 1.92618 2.65869 2.65720 2.65412 2.06845 2.65306 2.06595 2.70439 2.70131 2.70261 2.07084 2.07096 2.64409 2.06808 2.68888 2.67633 2.83481 2.06859 2.07416 2.11257 1.72170 1.89601 1.93442 1.92825 1.84516 2.16155 1.89678 2.11171 2.05703 2.11097 2.11140 2.06080 2.14745 2.05094 2.07770 2.04978 2.08128 2.15115 2.06403 2.09855 2.12037 2.06205 2.09384 2.12720 2.04278 2.10396 2.13558 2.10110 2.10126 2.08081 2.10292 2.08954 2.09071 2.10538 2.08853 2.08926 2.06648 2.10339 2.11331 2.04400 2.06301 2.17583 2.09632 2.12230 2.06455 2.16631 1.99901 2.11737 2.11596 2.12432 2.04290 -2.94265 -0.29352 -0.70828 1.94085 1.38153 -2.25253 -0.22784 2.86780 -2.58364 0.51200 1.60569 -1.58186 -0.40578 2.77941 -2.99761 0.18758 -3.12393 -0.02679 0.01258 3.12088 0.00014 -3.13687 3.13610 -0.00090 -2.99316 0.14411 0.01925 -3.12667 3.09662 -0.02221 0.00298 -3.11586 -3.09240 0.06292 0.00042 -3.12744 -0.00190 -3.13704 3.11663 -0.01850 -0.00490 3.13981 3.12269 -0.01579 3.10533 -0.03201 0.00971 -3.12764 -3.13947 -0.00434 -0.00241 3.13272 -3.14022 -0.00174 0.00591 -3.13880 0.02209 -3.12586 -3.12378 0.01145 -0.03491 3.11284 3.13325 -0.00219 0.01791 -3.08823 3.13104 0.02490 0.27117 -2.86608 -2.84168 0.30427 0.00002 -0.00002 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-0.00052 0.00009 -0.00044 0.00017 0.00020 0.00008 0.00034 0.00021 0.00023 0.00011 0.00077 0.00077 0.00009 0.00009 -0.00008 -0.00008 -0.00012 -0.00004 0.00017 0.00011 -0.00013 -0.00019 0.00056 0.00050 0.00007 0.00001 -0.00005 -0.00006 0.00007 0.00006 0.00006 0.00011 -0.00007 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00003 0.00002 -0.00001 -0.00003 0.00022 0.00016 0.00022 0.00016 -0.00005 -0.00006 0.00001 0.00001 0.00005 0.00007 -0.00001 0.00001 -0.00016 -0.00001 -0.00010 0.00005 -0.00002 -0.00017 0.00007 -0.00007 0.00017 0.00009 0.00007 -0.00002 0.00076 0.00082 0.00086 0.00092 0.00004 0.00001 -0.00011 -0.00005 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00008 0.00002 0.00001 -0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 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0.00001 0.00001 0.00000 0.00001 0.00006 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00007 0.00000 -0.00001 0.00002 0.00002 0.00005 0.00000 -0.00003 0.00003 0.00010 0.00000 0.00000 -0.00008 0.00004 -0.00005 0.00005 0.00007 -0.00002 0.00020 0.00007 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00017 0.00004 0.00008 -0.00006 0.00015 -0.00009 0.00004 -0.00008 0.00005 0.00004 -0.00006 0.00002 0.00003 -0.00010 0.00007 0.00003 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00007 -0.00004 0.00002 0.00006 -0.00008 -0.00003 -0.00006 0.00008 -0.00001 0.00008 -0.00006 0.00010 -0.00001 -0.00009 -0.00033 0.00014 -0.00038 0.00010 -0.00029 0.00019 0.00083 0.00076 0.00092 0.00086 0.00084 0.00078 0.00075 0.00062 0.00018 0.00005 -0.00019 -0.00006 -0.00017 -0.00005 0.00020 0.00021 -0.00022 -0.00021 0.00059 0.00053 0.00014 0.00009 -0.00001 -0.00003 0.00006 0.00003 -0.00001 0.00009 -0.00008 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00005 0.00004 -0.00006 -0.00006 0.00025 0.00021 0.00011 0.00007 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00002 0.00010 0.00002 -0.00026 -0.00018 -0.00003 0.00005 0.00032 0.00019 0.00008 -0.00005 0.00115 0.00121 0.00140 0.00145 3.07962 3.05829 3.54557 3.51011 2.40187 2.62477 1.94114 2.58843 2.56839 2.62384 1.92027 1.92015 2.62343 1.92288 1.92619 2.65876 2.65723 2.65409 2.06845 2.65304 2.06596 2.70432 2.70132 2.70261 2.07086 2.07098 2.64415 2.06808 2.68884 2.67636 2.83491 2.06860 2.07416 2.11249 1.72174 1.89596 1.93446 1.92832 1.84514 2.16174 1.89685 2.11169 2.05700 2.11095 2.11139 2.06083 2.14728 2.05098 2.07778 2.04972 2.08143 2.15105 2.06407 2.09847 2.12042 2.06210 2.09378 2.12722 2.04281 2.10387 2.13565 2.10112 2.10129 2.08077 2.10295 2.08952 2.09070 2.10541 2.08851 2.08926 2.06645 2.10346 2.11327 2.04402 2.06308 2.17575 2.09629 2.12224 2.06463 2.16630 1.99909 2.11731 2.11605 2.12431 2.04282 -2.94298 -0.29337 -0.70866 1.94095 1.38124 -2.25234 -0.22701 2.86856 -2.58272 0.51285 1.60653 -1.58108 -0.40503 2.78003 -2.99742 0.18764 -3.12412 -0.02684 0.01242 3.12084 0.00034 -3.13666 3.13588 -0.00112 -2.99257 0.14464 0.01939 -3.12659 3.09662 -0.02224 0.00304 -3.11583 -3.09241 0.06301 0.00034 -3.12742 -0.00190 -3.13706 3.11666 -0.01850 -0.00485 3.13985 3.12264 -0.01585 3.10558 -0.03181 0.00982 -3.12756 -3.13949 -0.00434 -0.00244 3.13271 -3.14022 -0.00174 0.00592 -3.13879 0.02215 -3.12589 -3.12368 0.01148 -0.03516 3.11266 3.13322 -0.00214 0.01823 -3.08804 3.13112 0.02485 0.27232 -2.86487 -2.84028 0.30572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.006939 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.274333e-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 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 17 18 19 2 3 5 9 20 12 21 12 19 13 29 30 20 31 32 10 11 14 22 15 23 16 14 15 24 25 18 26 18 19 20 27 28 1.6297 1.6184 1.8765 1.8575 1.271 1.3889 1.0272 1.3698 1.3591 1.3885 1.0162 1.0161 1.3883 1.0175 1.0193 1.4069 1.4061 1.4045 1.0946 1.4039 1.0933 1.4311 1.4295 1.4302 1.0958 1.0959 1.3992 1.0944 1.4229 1.4163 1.5001 1.0947 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 12 12 13 13 29 20 20 31 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 12 12 18 18 18 19 16 16 17 6 6 17 4 4 8 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 9 5 9 9 12 21 21 19 29 30 30 31 32 32 10 11 11 14 22 22 15 23 23 6 16 16 14 15 15 13 24 24 13 25 25 18 26 26 19 20 20 17 27 27 17 28 28 8 17 17 121.0411 98.646 108.6332 110.8339 110.4807 105.7198 123.8477 108.6777 120.992 117.8592 120.9496 120.9745 118.0751 123.0396 117.5101 119.0435 117.4439 119.2485 123.2516 118.2605 120.238 121.4883 118.147 119.9684 121.8797 117.0428 120.5483 122.3595 120.3841 120.3935 119.2219 120.4885 119.7218 119.7887 120.6296 119.6642 119.706 118.4005 120.5152 121.0839 117.1126 118.202 124.6661 120.1103 121.5989 118.2899 124.1206 114.5349 121.3164 121.2354 121.7143 117.0498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 5 5 1 1 21 21 19 19 12 12 29 29 30 30 31 31 32 32 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 5 5 6 6 7 7 15 15 7 7 14 14 12 12 26 26 19 19 20 20 18 18 20 20 18 18 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 19 19 13 13 13 13 20 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 12 21 12 21 12 21 10 11 10 11 10 11 6 16 6 16 5 16 17 28 14 15 14 15 4 17 4 17 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 18 26 18 26 10 24 10 24 11 25 11 25 17 27 17 27 16 27 16 27 6 28 6 28 4 8 4 -168.6014 -16.8173 -40.5816 111.2025 79.1556 -129.0603 -13.054 164.313 -148.0317 29.3353 91.999 -90.634 -23.2495 159.2484 -171.7503 10.7476 -178.988 -1.5347 0.721 178.8134 0.0081 -179.7291 179.6854 -0.0518 -171.4952 8.2567 1.1029 -179.1452 177.4235 -1.2726 0.1707 -178.5254 -177.1814 3.6049 0.0243 -179.1894 -0.109 -179.7392 178.57 -1.0603 -0.2806 179.8978 178.9172 -0.9044 177.9224 -1.8342 0.5563 -179.2003 -179.8784 -0.2484 -0.1381 179.4919 -179.9212 -0.0996 0.3386 -179.8399 1.2657 -179.0989 -178.9792 0.6563 -2.0001 178.3525 179.522 -0.1254 1.0261 -176.9425 179.3952 1.4266 15.5366 -164.214 -162.8161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2183999999998 AuxInfo=1/0/N:18,14,15,10,11,16,19,17,13,9,12,20,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1,19.1/rA:32SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;;s16s17;s6s17;s4s8s17;s5;s10;s11;s14;s15;s16;s18;s19;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453197 0.000000 1.438377 2.498644 0.000000 7.667099 8.787437 7.780377 0.000000 1.767993 2.444477 2.604635 6.406258 0.000000 3.013868 4.321924 3.139358 4.753795 2.348098 0.000000 5.882345 6.522711 6.567505 9.094000 6.612754 6.047787 0.000000 7.258363 8.570880 6.981425 2.264223 6.383971 4.299266 8.834126 0.000000 1.692696 2.585132 2.606342 7.639045 2.770361 3.133679 4.189735 7.259035 0.000000 2.688611 2.934984 3.855698 8.384012 3.535424 4.228062 3.685068 8.278544 1.406896 0.000000 2.694898 3.861548 3.006142 7.257549 3.615761 2.972351 3.687318 6.591148 1.406499 2.429407 0.000000 2.803464 3.782338 3.258080 5.033336 1.387427 1.383491 6.727612 5.043319 3.383799 4.265850 3.763648 0.000000 4.497324 5.179440 5.220354 8.396672 5.278419 4.873831 1.385282 8.097647 2.804648 2.421518 2.422253 5.485955 0.000000 3.979927 4.307782 5.005240 8.741596 4.742482 4.984703 2.429794 8.664976 2.429815 1.384549 2.811732 5.239810 1.422211 0.000000 3.985621 4.994894 4.376900 7.655230 4.805760 3.963007 2.429060 7.049209 2.430011 2.809831 1.387165 4.836882 1.418957 2.461465 0.000000 4.123339 4.886027 4.567167 4.301650 2.460694 2.454737 7.790498 4.808322 4.729571 5.445739 5.106124 1.423619 6.632156 6.353695 6.064105 0.000000 5.325477 6.494040 5.391002 2.394044 4.155034 2.423925 7.655901 2.450476 5.460919 6.365610 5.184797 2.768971 6.710559 6.938349 5.861156 2.420804 0.000000 5.213298 6.144036 5.478066 2.945375 3.700186 2.816968 8.192499 3.653308 5.606230 6.378067 5.681272 2.413883 7.158529 7.108623 6.485087 1.385378 1.410272 0.000000 4.358478 5.671316 4.334476 3.583889 3.584222 1.351549 6.569017 2.980169 4.328635 5.359111 3.877058 2.345154 5.573778 5.909868 4.591243 2.773014 1.406120 2.419861 0.000000 6.760169 7.964274 6.735539 1.220070 5.637540 3.786938 8.490056 1.401878 6.782910 7.666549 6.330700 4.251405 7.704371 8.093661 6.826192 3.764400 1.482566 2.488489 2.536828 0.000000 2.428121 2.523968 3.321582 6.856543 1.030256 3.273311 7.338642 7.059545 3.544643 4.048980 4.553337 2.067762 6.020763 5.299468 5.701491 2.625693 4.738843 3.997405 4.404305 6.201962 0.000000 2.840431 2.539126 4.167671 8.901116 3.551816 4.795417 4.575066 8.955545 2.169038 1.097917 3.422784 4.521319 3.418957 2.149366 3.907638 5.583459 6.873367 6.667833 5.999550 8.238152 3.789205 0.000000 2.851557 4.203980 2.645056 6.910233 3.690052 2.619348 4.579330 5.953065 2.169663 3.424005 1.099129 3.636400 3.421000 3.910787 2.154293 4.973505 4.784001 5.424336 3.401381 5.872347 4.696742 4.327349 0.000000 4.836896 4.919958 5.955693 9.482982 5.513800 5.941818 2.674499 9.571350 3.414206 2.148292 3.897372 6.072473 2.182571 1.085665 3.446821 7.085329 7.788468 7.867981 6.848025 8.924705 5.933503 2.474107 4.996417 0.000000 4.843421 5.956756 5.003732 7.642193 5.607161 4.373299 2.676008 6.834248 3.413275 3.895351 2.148570 5.446800 2.180400 3.447764 1.085534 6.618482 6.021497 6.847000 4.732728 6.796539 6.556424 4.993131 2.476642 4.349161 0.000000 4.489927 4.950531 5.062467 5.011938 2.725792 3.432368 8.449345 5.749677 5.263033 5.820491 5.859296 2.186206 7.273377 6.806679 6.843222 1.085694 3.412625 2.154831 3.858355 4.641840 2.456137 5.755114 5.819604 7.435429 7.491212 0.000000 6.214898 7.045771 6.502378 2.716169 4.612444 3.911484 9.112047 3.934934 6.643418 7.336754 6.754659 3.419306 8.127601 8.044478 7.513156 2.160848 2.167500 1.094930 3.412019 2.679268 4.741120 7.559215 6.515103 8.742230 7.859146 2.502957 0.000000 4.869122 6.267806 4.685275 3.888597 4.424918 2.077112 6.314045 2.784871 4.598603 5.665068 3.814302 3.320347 5.447516 6.037601 4.323635 3.871016 2.189964 3.430327 1.098776 2.799904 5.328318 6.450844 3.213438 7.013323 4.217083 4.955950 4.339830 0.000000 6.457256 6.931293 7.278205 9.679353 7.128361 6.765116 1.004285 9.598270 4.785897 4.015032 4.504244 7.313286 2.088484 2.641737 3.343481 8.309054 8.319136 8.754603 7.314141 9.160200 7.759472 4.735743 5.464387 2.461824 3.674000 8.884044 9.626378 7.136833 0.000000 6.460574 7.244944 6.992560 9.018694 7.158419 6.279621 1.004382 8.632474 4.786892 4.502782 4.018321 7.118758 2.088074 3.344727 2.642338 8.158078 7.723364 8.412516 6.625583 8.414067 7.955384 5.461058 4.741156 3.672721 2.464791 8.903996 9.324145 6.214664 1.707387 0.000000 6.855207 8.204447 6.401972 3.167877 6.145714 4.035478 8.755248 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3.726831 8.738909 1.406920 0.000000 2.824866 4.115030 3.199652 7.897510 3.759992 3.303999 3.728038 6.893370 1.406132 2.475100 0.000000 2.890280 3.993948 3.372455 5.064494 1.388910 1.369767 7.213936 5.093674 3.700722 4.668897 4.026856 0.000000 4.652357 5.377627 5.429003 9.613922 5.505302 5.405722 1.388490 8.734332 2.795928 2.460344 2.462185 5.952474 0.000000 4.110423 4.445780 5.207447 9.875847 4.975191 5.491501 2.445222 9.261763 2.413145 1.404502 2.843591 5.711426 1.429473 0.000000 4.125925 5.225740 4.566001 8.643175 4.982544 4.412955 2.445937 7.553280 2.410554 2.840518 1.403937 5.202313 1.430162 2.466751 0.000000 4.187496 5.040133 4.620682 4.257549 2.449009 2.454120 8.435973 4.895642 5.080072 5.928709 5.416013 1.431101 7.226865 6.951342 6.522349 0.000000 5.440506 6.738308 5.397852 2.422910 4.182304 2.452038 8.543806 2.464091 5.881286 6.958555 5.604250 2.793962 7.507856 7.696972 6.504461 2.445384 0.000000 5.300818 6.332206 5.494417 2.863312 3.707052 2.830725 9.019287 3.734536 6.010175 6.950469 6.063400 2.431171 7.902784 7.837448 7.067081 1.399194 1.422893 0.000000 4.465479 5.927101 4.350107 3.711616 3.591248 1.359134 7.335129 2.960305 4.704288 5.874298 4.271723 2.337403 6.277863 6.563083 5.184733 2.771056 1.416253 2.422229 0.000000 6.895959 8.228993 6.729140 1.271026 5.682254 3.841495 9.541268 1.388255 7.240709 8.325929 6.800931 4.293811 8.622107 8.955412 7.565526 3.800420 1.500118 2.508473 2.583211 0.000000 2.410609 2.558496 3.468981 6.898665 1.027209 3.293155 7.564480 7.171342 3.697842 4.229358 4.662912 2.110332 6.235755 5.519973 5.857815 2.675647 4.808514 4.060384 4.436594 6.287033 0.000000 2.900793 2.558544 4.339816 9.674302 3.753296 5.160817 4.626477 9.377343 2.174526 1.094574 3.456659 4.892225 3.462008 2.185564 3.934518 6.039220 7.412018 7.200642 6.449965 8.839512 3.964833 0.000000 2.939104 4.455413 2.805813 7.270776 3.748483 2.764011 4.629612 6.081613 2.169838 3.453704 1.093252 3.731215 3.464779 3.936267 2.188030 5.094864 4.976375 5.588581 3.583791 6.105849 4.722541 4.340046 0.000000 4.967109 5.020209 6.160579 10.746256 5.762688 6.475039 2.687536 10.241694 3.410689 2.167868 3.939418 6.581188 2.191057 1.095844 3.460696 7.747748 8.622531 8.678821 7.549863 9.882498 6.181316 2.519659 5.032095 0.000000 4.991023 6.211011 5.184225 8.660772 5.773355 4.795668 2.686990 7.347721 3.408169 3.936416 2.166793 5.784365 2.190833 3.460096 1.095907 7.054618 6.658062 7.413337 5.320520 7.547505 6.708841 5.030395 2.523864 4.367449 0.000000 4.528261 5.040837 5.123073 4.934700 2.704828 3.436161 9.044051 5.864779 5.580139 6.262302 6.133633 2.199141 7.816450 7.360110 7.252570 1.094382 3.445619 2.176365 3.864960 4.683572 2.500241 6.183514 5.924431 8.059130 7.882909 0.000000 6.297624 7.215485 6.503322 2.519868 4.621832 3.924909 10.006067 4.027230 7.056921 7.938351 7.144499 3.441201 8.918260 8.822748 8.120219 2.181987 2.167778 1.094653 3.411859 2.674698 4.814451 8.128233 6.680244 9.621591 8.453215 2.537808 0.000000 4.967860 6.530672 4.676816 4.088577 4.423525 2.071446 7.084803 2.707966 4.930078 6.140964 4.188683 3.302791 6.141929 6.658241 4.923843 3.867079 2.196911 3.435053 1.097599 2.855524 5.345733 6.859587 3.387435 7.681263 4.838787 4.960339 4.342945 0.000000 6.617307 7.090797 7.482728 11.273221 7.396626 7.381679 1.016162 10.449936 4.787428 4.054994 4.556967 7.875437 2.100411 2.658817 3.372361 9.061322 9.328049 9.710327 8.167702 10.354205 8.033011 4.788059 5.524718 2.467060 3.700676 9.587136 10.670222 7.984585 0.000000 6.624584 7.457538 7.181101 10.534444 7.400756 6.852100 1.016098 9.429636 4.786875 4.555446 4.055676 7.622839 2.100609 3.371727 2.659808 8.833878 8.663768 9.284028 7.435171 9.539464 8.200938 5.521837 4.791870 3.701164 2.466818 9.529824 10.269423 7.040642 1.742672 0.000000 6.895742 8.427662 6.363594 3.242450 6.211812 3.959925 9.033321 1.017544 7.045240 8.280547 6.268474 4.933907 8.192352 8.787084 6.932133 5.007927 2.673727 4.048132 2.677631 2.122029 7.015141 8.975501 5.379942 9.807106 6.672688 6.042645 4.554765 2.144159 9.956215 8.862138 0.000000 8.389025 9.853598 7.973448 2.524861 7.449037 5.328332 10.366092 1.019290 8.555376 9.713092 7.834222 6.086397 9.602397 10.185777 8.421494 5.798500 3.387574 4.555259 3.972606 2.067226 8.153056 10.367852 7.019745 11.155730 8.141287 6.720167 4.670283 3.662897 11.250410 10.168219 1.755388 0.000000 0.4773183 0.1612877 0.1337013 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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9302 LenP2D= 29309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.22D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1305.14103531605 -1304.43748310677 0.703552209273 -1305.13309525528 -0.695612148504 -1302.64879196079 2.484303294488 -1305.71147651901 -3.062684558216 -1305.71314570586 -0.001669186852 -1305.78306271836 -0.069917012498 -1305.78513115366 -0.002068435299 -1305.78609886333 -0.000967709675 -1305.78615940845 -0.000060545117 -1305.78616631796 -0.000006909509 -1305.78616860528 -0.000002287325 -1305.78593858274 0.000230022542 -1305.78593894167 -0.000000358929 -1305.78593879191 0.000000149761 -1305.78593922639 -0.000000434484 -1305.78593923972 -0.000000013331 -1305.78593924112 -0.000000001393 -1305.78593924127 -0.000000000158 -1305.78593924132 -0.000000000044 -1305.78593924136 -0.000000000044 -1305.78593924 21 1.302415942746e+03 -6.391496838974e+03 2.120334154627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25495680e-01 2.22624119e+00 -3.43347681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.050095841 0.082627799 0.058252139 0.125163053 -0.080898598 0.099278145 -0.058879993 -0.079119698 -0.165001396 -0.036932244 0.026858909 0.055207504 -0.040456314 0.004739314 0.029680976 0.005133204 -0.008180503 0.008481548 -0.003385720 -0.004310288 0.002120162 0.005596814 -0.003375448 0.002972551 0.016494022 0.068222195 -0.012295545 0.003575591 -0.014675079 0.013934637 -0.011123112 -0.009941585 -0.011960306 0.001994247 0.007526193 -0.013138412 0.005722435 0.011380090 -0.001284243 -0.002610911 0.004782351 -0.005734386 0.003972958 0.000297737 0.003491391 0.009879683 -0.004067595 0.001247174 -0.003336693 0.001529027 -0.003406876 -0.008402540 0.002004012 0.005104484 0.001212648 -0.001631578 -0.004369949 0.019162821 -0.015799365 -0.054046474 0.008290542 0.001018591 -0.007854799 -0.000829723 -0.000388763 -0.001534047 0.002378280 0.000203420 0.003776249 0.004217953 0.003024452 0.003547247 -0.001857899 0.003628639 -0.004879739 0.001071432 -0.003551277 0.005082609 -0.000171779 0.000583837 -0.000394518 -0.000933725 0.000035591 0.001578361 0.008181597 0.003756643 0.007994899 -0.005039684 0.004899286 -0.009666005 0.009855571 -0.008465827 -0.008360445 -0.007846673 0.007287519 0.002177065 0.165001396 0.032396218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1305.86198986667 -1305.86200289998 -0.000013033313 -1305.86200184707 0.000001052917 -1305.86200299692 -0.000001149856 -1305.86200300620 -0.000000009277 -1305.86200302825 -0.000000022050 -1305.86200302983 -0.000000001575 -1305.86200302986 -0.000000000031 -1305.86200302989 -0.000000000029 -1305.86200302991 -0.000000000029 -1305.86200303 10 1.300573819274e+03 -6.267478053355e+03 2.059757027597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74105 1.22736 0.97807 1.00472 1.14746 0.58274 1.79586 1.79841 1.79579 0.20956 0.20870 0.20862 0.68153 0.71995 0.69097 0.42554 0.47704 0.32430 1.13285 0.85890 0.97879 1.01273 1.03798 1.15360 1.07449 0.40514 0.46004 0.43463 1.13288 0.85886 0.98327 1.01692 1.16268 1.18293 0.91185 0.45495 0.45924 0.32620 1.13252 0.85920 0.97237 0.86255 1.14608 1.06371 1.16520 0.32063 0.39940 0.35816 1.15941 0.83083 0.82498 0.85918 0.94736 1.12500 0.95429 0.20561 0.43283 0.30676 1.15969 0.83035 0.88119 0.75414 1.07188 0.89029 0.98122 0.16665 0.19273 0.13224 1.15903 0.83141 0.81184 0.75867 1.08034 0.99379 1.08213 0.36203 0.24518 0.36291 1.15913 0.83130 0.82486 0.73136 1.01320 1.15669 0.97081 0.26369 0.49927 0.18407 1.17438 0.81397 0.74620 0.56930 0.89808 0.77973 0.91876 0.13906 -0.02935 0.08192 1.17440 0.81406 0.75663 0.53999 0.84032 0.90610 0.86404 0.10131 0.04109 0.18678 1.17441 0.81402 0.76097 0.52443 0.87380 0.88769 0.84596 0.15910 -0.02995 0.13227 1.17442 0.81418 0.78031 0.24893 0.86172 0.80905 0.87489 -0.03749 0.11791 0.07262 1.17447 0.81412 0.77378 0.30566 0.85474 0.82407 0.86878 -0.03792 -0.03359 -0.06194 1.17431 0.81417 0.74538 0.53915 0.87976 0.89037 0.86429 0.20837 0.12802 0.14722 1.17431 0.81416 0.74503 0.54411 0.85932 0.90137 0.87486 0.13696 0.17040 0.18825 1.17432 0.81417 0.74984 0.51509 0.89759 0.84015 0.89744 0.01355 0.23283 0.18366 1.17431 0.81403 0.75295 0.43430 0.89392 0.84092 0.89090 -0.10046 0.11394 -0.10803 1.17444 0.81403 0.76147 0.54350 0.94566 0.77016 0.87999 0.09108 0.15494 0.11384 1.17440 0.81405 0.76128 0.53875 0.87558 0.81040 0.90033 0.18853 0.21261 0.19317 1.17456 0.81405 0.79253 0.23945 0.89569 0.75260 0.83212 0.12594 0.16877 0.05034 0.48249 0.17428 0.50676 0.20763 0.50553 0.21123 0.51335 0.25481 0.51369 0.25651 0.51247 0.25328 0.50779 0.20663 0.51870 0.25282 0.49379 0.19052 0.49386 0.19056 0.49373 0.18495 0.48766 0.17455 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 S O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.982342 -0.549143 -0.489765 -0.279805 -0.646242 -0.060387 -0.687334 -0.634368 -0.092050 -0.224729 -0.142701 0.283459 0.517832 -0.391040 -0.408770 -0.318640 0.293219 -0.249119 -0.469106 0.153954 0.343226 0.285614 0.283238 0.231840 0.229801 0.234254 0.285579 0.228477 0.315684 0.315583 0.321311 0.337785 0.00000 9.79812234e-01 2.77241718e+00 -6.82205353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4904 7.0468 -1.7340 7.6724 -128.1671 -113.5389 -112.7524 28.7189 16.4121 -17.7529 -10.0143 4.6139 5.4004 28.7189 16.4121 -17.7529 164.4914 138.8982 -29.0374 46.4851 128.1114 -108.0689 -32.2636 14.3422 -24.2153 15.0824 -7759.3675 -1811.6689 -836.2776 -13.1482 938.9527 52.3259 149.3548 263.1226 223.2368 -1256.8394 -1271.0768 -433.4271 8.4166 -27.9527 -93.3113 0 -1305.862003 3.134E-9 1.857E-5 -7.4454203,3.4303327,4.0150876,21.3518153,12.2020302,-13.1988612 C01 [X(C12H12N4O3S1)] 0.9798122 2.7724172 -0.6822054 @ -0.000042768 0.000033233 0.000009381 0.000013085 -0.000009732 0.000016694 0.000011134 0.000002397 0.000012863 -0.000012071 -0.000004549 0.000018691 0.000066971 -0.000016518 -0.000050304 0.000004774 -0.000019397 0.000014346 -0.000004245 -0.000002432 0.000007088 -0.000015062 -0.000007599 -0.000001276 -0.000034170 -0.000053983 0.000009623 0.000027383 0.000027547 -0.000005281 0.000009014 0.000025809 -0.000000571 -0.000047633 0.000039412 -0.000026443 0.000003710 0.000019886 -0.000004067 -0.000012821 -0.000018884 0.000001514 0.000002873 -0.000008352 0.000013735 0.000035038 -0.000013728 0.000006512 0.000020518 -0.000031099 0.000015605 -0.000018883 0.000013961 -0.000012396 0.000003566 0.000017347 0.000006626 -0.000000660 0.000025089 -0.000054562 -0.000007511 0.000000089 0.000004342 -0.000003671 -0.000004201 0.000001426 -0.000001884 -0.000001748 0.000001333 0.000001495 0.000000642 0.000005397 -0.000001675 0.000001242 -0.000000670 -0.000008927 -0.000001596 -0.000003745 0.000001769 -0.000003646 -0.000000412 0.000001777 -0.000002553 -0.000004132 -0.000000472 -0.000003246 0.000003261 0.000000740 -0.000002738 0.000003216 0.000004256 -0.000001318 0.000011486 0.000004350 0.000000665 0.000000719 280.2183999999998 AuxInfo=1/0/N:18,14,15,10,11,16,19,17,13,9,12,20,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1,19.1/rA:32SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;;s16s17;s6s17;s4s8s17;s5;s10;s11;s14;s15;s16;s18;s19;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000234715 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2183999999998 0 1 AuxInfo=1/0/N:18,14,15,10,11,16,19,17,13,9,12,20,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1,19.1/rA:32SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;;s16s17;s6s17;s4s8s17;s5;s10;s11;s14;s15;s16;s18;s19;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18693.inp" -scrdir="/scratch/" chk=000234715-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 000234715 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 32 16 16 16 14 14 14 14 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 15.9949146 15.9949146 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 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 0 0 2 2 2 2 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 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| 0.000195 0.000051 0.110566 0.030576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.767454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1601.2852270558 232 540 232 76 76 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 32 32 32 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 0 280.2183999999998 AuxInfo=1/0/N:18,14,15,10,11,16,19,17,13,9,12,20,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1,19.1/rA:32SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;;s16s17;s6s17;s4s8s17;s5;s10;s11;s14;s15;s16;s18;s19;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629657 0.000000 1.618395 2.827539 0.000000 7.833897 9.052315 7.778682 0.000000 1.876511 2.663928 2.881098 6.430172 0.000000 3.125356 4.581720 3.231115 4.862307 2.352718 0.000000 6.040669 6.715618 6.771783 10.509686 6.839181 6.599581 0.000000 7.370496 8.835414 6.981545 2.317919 6.446714 4.313088 9.567493 0.000000 1.857506 2.835573 2.858881 8.236579 2.976637 3.473055 4.184417 7.568387 0.000000 2.799758 3.057361 4.062962 9.236542 3.750381 4.651970 3.726831 8.738909 1.406921 0.000000 2.824867 4.115030 3.199652 7.897511 3.759992 3.303999 3.728038 6.893370 1.406132 2.475100 0.000000 2.890279 3.993948 3.372455 5.064495 1.388910 1.369766 7.213936 5.093674 3.700722 4.668897 4.026856 0.000000 4.652356 5.377627 5.429003 9.613921 5.505302 5.405721 1.388490 8.734331 2.795928 2.460345 2.462185 5.952473 0.000000 4.110423 4.445779 5.207446 9.875846 4.975190 5.491501 2.445221 9.261762 2.413144 1.404502 2.843591 5.711425 1.429473 0.000000 4.125926 5.225740 4.566000 8.643175 4.982543 4.412955 2.445937 7.553279 2.410554 2.840519 1.403937 5.202312 1.430162 2.466751 0.000000 4.187495 5.040132 4.620681 4.257549 2.449009 2.454119 8.435973 4.895642 5.080072 5.928708 5.416012 1.431101 7.226865 6.951342 6.522349 0.000000 5.440507 6.738308 5.397852 2.422910 4.182304 2.452038 8.543806 2.464091 5.881286 6.958556 5.604250 2.793963 7.507856 7.696972 6.504461 2.445384 0.000000 5.300819 6.332206 5.494418 2.863312 3.707052 2.830726 9.019287 3.734535 6.010175 6.950469 6.063400 2.431171 7.902784 7.837447 7.067081 1.399194 1.422893 0.000000 4.465479 5.927101 4.350107 3.711616 3.591248 1.359134 7.335129 2.960305 4.704287 5.874299 4.271724 2.337403 6.277863 6.563083 5.184733 2.771056 1.416253 2.422229 0.000000 6.895959 8.228993 6.729139 1.271027 5.682253 3.841494 9.541268 1.388254 7.240708 8.325929 6.800930 4.293811 8.622106 8.955411 7.565525 3.800420 1.500118 2.508473 2.583211 0.000000 2.410608 2.558496 3.468981 6.898665 1.027209 3.293155 7.564480 7.171341 3.697842 4.229357 4.662912 2.110332 6.235754 5.519972 5.857814 2.675646 4.808514 4.060384 4.436593 6.287033 0.000000 2.900792 2.558544 4.339816 9.674302 3.753295 5.160817 4.626477 9.377342 2.174526 1.094574 3.456659 4.892224 3.462008 2.185564 3.934518 6.039219 7.412018 7.200641 6.449964 8.839511 3.964832 0.000000 2.939104 4.455413 2.805813 7.270777 3.748484 2.764011 4.629612 6.081613 2.169838 3.453705 1.093252 3.731215 3.464779 3.936266 2.188030 5.094864 4.976376 5.588581 3.583791 6.105849 4.722541 4.340046 0.000000 4.967109 5.020209 6.160579 10.746256 5.762689 6.475039 2.687536 10.241694 3.410689 2.167868 3.939419 6.581188 2.191057 1.095845 3.460697 7.747748 8.622532 8.678821 7.549864 9.882497 6.181316 2.519659 5.032095 0.000000 4.991023 6.211011 5.184225 8.660772 5.773355 4.795668 2.686991 7.347721 3.408169 3.936416 2.166793 5.784364 2.190833 3.460096 1.095907 7.054618 6.658063 7.413337 5.320520 7.547505 6.708840 5.030395 2.523864 4.367449 0.000000 4.528260 5.040837 5.123073 4.934700 2.704828 3.436161 9.044051 5.864779 5.580138 6.262301 6.133633 2.199141 7.816449 7.360110 7.252569 1.094382 3.445619 2.176366 3.864960 4.683572 2.500241 6.183513 5.924432 8.059130 7.882909 0.000000 6.297624 7.215485 6.503322 2.519867 4.621831 3.924909 10.006067 4.027229 7.056920 7.938351 7.144499 3.441201 8.918260 8.822747 8.120218 2.181987 2.167777 1.094653 3.411859 2.674698 4.814451 8.128233 6.680244 9.621591 8.453215 2.537809 0.000000 4.967860 6.530672 4.676816 4.088577 4.423525 2.071446 7.084803 2.707966 4.930077 6.140964 4.188683 3.302790 6.141928 6.658240 4.923842 3.867079 2.196912 3.435053 1.097598 2.855524 5.345733 6.859586 3.387435 7.681262 4.838786 4.960339 4.342945 0.000000 6.617306 7.090796 7.482727 11.273221 7.396625 7.381678 1.016161 10.449935 4.787427 4.054994 4.556967 7.875437 2.100411 2.658817 3.372361 9.061322 9.328049 9.710327 8.167702 10.354204 8.033010 4.788059 5.524717 2.467060 3.700676 9.587135 10.670222 7.984584 0.000000 6.624584 7.457538 7.181101 10.534444 7.400756 6.852100 1.016098 9.429635 4.786875 4.555446 4.055675 7.622839 2.100609 3.371727 2.659808 8.833878 8.663768 9.284028 7.435170 9.539464 8.200938 5.521837 4.791870 3.701164 2.466818 9.529824 10.269423 7.040641 1.742672 0.000000 6.895743 8.427662 6.363595 3.242451 6.211812 3.959925 9.033321 1.017544 7.045240 8.280548 6.268474 4.933907 8.192352 8.787084 6.932133 5.007927 2.673728 4.048132 2.677631 2.122029 7.015141 8.975501 5.379942 9.807106 6.672688 6.042646 4.554764 2.144160 9.956215 8.862138 0.000000 8.389025 9.853598 7.973449 2.524862 7.449038 5.328332 10.366092 1.019290 8.555376 9.713093 7.834222 6.086398 9.602397 10.185777 8.421494 5.798500 3.387575 4.555259 3.972606 2.067226 8.153056 10.367852 7.019745 11.155731 8.141288 6.720168 4.670283 3.662898 11.250410 10.168219 1.755387 0.000000 C12H12N4O3S 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 0 280.2183999999998 AuxInfo=1/0/N:18,14,15,10,11,16,19,17,13,9,12,20,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1,19.1/rA:32SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;;s16s17;s6s17;s4s8s17;s5;s10;s11;s14;s15;s16;s18;s19;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4773183 0.1612877 0.1337013 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= 11026 NPrTT= 56400 LenC2= 9302 LenP2D= 29309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.22D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1305.16234026358 -1304.17437737830 0.987962885270 -1305.12227761750 -0.947900239190 -1305.61804601643 -0.495768398938 -1305.77162019325 -0.153574176814 -1305.84126979706 -0.069649603814 -1305.84861176943 -0.007341972367 -1305.86033193914 -0.011720169711 -1305.86171264767 -0.001380708535 -1305.86195852953 -0.000245881854 -1305.86202158560 -0.000063056071 -1305.86203216502 -0.000010579420 -1305.86197825352 0.000053911498 -1305.86197738961 0.000000863914 -1305.86197859587 -0.000001206262 -1305.86197882840 -0.000000232532 -1305.86197895382 -0.000000125418 -1305.86197898733 -0.000000033512 -1305.86197898995 -0.000000002622 -1305.86197899026 -0.000000000302 -1305.86197899025 0.000000000007 -1305.86197899026 -0.000000000011 -1305.86197899 22 1.300573956773e+03 -6.267478421396e+03 2.059757258577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604152. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 6.48D+02 9.83D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 2.41D+02 2.16D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 1.06D+00 1.33D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 7.06D-04 2.59D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 1.43D-07 4.49D-05. 17 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 1.98D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 5.45D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.238 -0.164 212.612 11.884 22.070 136.051 493.366 23.530 456.667 32.482 76.695 325.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4947.200S 2017-12-18T10:43:09.000+01:00 -88.30993 -18.76895 -18.76426 -18.73449 -14.04438 -14.03521 -14.02617 -14.01168 -10.01143 -9.99915 -9.98071 -9.95649 -9.95307 -9.93565 -9.93342 -9.93148 -9.92928 -9.92875 -9.92635 -9.92575 -7.89996 -5.91963 -5.91858 -5.91711 -0.98139 -0.94690 -0.90085 -0.88381 -0.86905 -0.83516 -0.82912 -0.79563 -0.74761 -0.71312 -0.70345 -0.69876 -0.63953 -0.61042 -0.58893 -0.58535 -0.55866 -0.54380 -0.51198 -0.50564 -0.50161 -0.49898 -0.48909 -0.46192 -0.44749 -0.43314 -0.42229 -0.41554 -0.41361 -0.40145 -0.39423 -0.38939 -0.37975 -0.37201 -0.36730 -0.36198 -0.35141 -0.34715 -0.32948 -0.30666 -0.29498 -0.27062 -0.26590 -0.25199 -0.24980 -0.24300 -0.23940 -0.23300 -0.22535 -0.21219 -0.20466 -0.20074 -0.09877 -0.07364 -0.07042 -0.06520 -0.05768 -0.01708 0.00096 0.01019 0.02388 0.04038 0.04687 0.06740 0.08312 0.08651 0.08897 0.09079 0.10065 0.10671 0.12899 0.13970 0.14379 0.15178 0.15845 0.16299 0.17140 0.18287 0.20055 0.21055 0.21331 0.21842 0.23066 0.24169 0.24698 0.25681 0.26516 0.27238 0.28832 0.29360 0.29715 0.30854 0.31378 0.32190 0.32708 0.32942 0.33174 0.34124 0.35346 0.35588 0.36270 0.36563 0.36947 0.37721 0.38025 0.38241 0.39113 0.39581 0.39893 0.40376 0.41472 0.42163 0.42302 0.42659 0.44189 0.44239 0.45177 0.46358 0.46491 0.48115 0.49064 0.50198 0.50576 0.51470 0.52276 0.55930 0.55970 0.58385 0.59241 0.60253 0.60286 0.60880 0.61863 0.63617 0.63736 0.65127 0.65534 0.65794 0.67288 0.71521 0.72527 0.74142 0.76482 0.77225 0.77507 0.78127 0.79505 0.80310 0.81429 0.82492 0.85864 0.87153 0.88441 0.88626 0.90930 0.91731 0.92134 0.93209 0.94702 0.95052 0.96706 0.98634 0.99769 1.01648 1.02618 1.04247 1.07616 1.08823 1.10174 1.12295 1.18713 1.19039 1.19920 1.24945 1.30654 1.32509 1.34543 1.37909 1.39911 1.43029 1.45332 1.51768 1.59250 1.68838 5.06352 5.09253 5.14580 7.39158 22.25402 22.27201 22.45990 22.51557 22.53608 22.55283 22.57649 22.60830 22.64819 22.68743 22.73031 22.75679 31.44537 31.46652 31.47883 31.55579 41.43222 41.45422 41.55786 191.63250 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 S O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.982141 -0.549136 -0.489771 -0.279842 -0.646278 -0.060629 -0.687298 -0.634351 -0.091818 -0.224534 -0.143138 0.283833 0.517772 -0.391228 -0.408593 -0.318685 0.293258 -0.249142 -0.469059 0.153973 0.343216 0.285616 0.283410 0.231877 0.229777 0.234247 0.285573 0.228458 0.315680 0.315581 0.321309 0.337781 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 S O O O N N N N C C C C C C C C C C C C 0.982141 -0.549136 -0.489771 -0.279842 -0.303062 -0.060629 -0.056037 0.024739 -0.091818 0.061082 0.140272 0.283833 0.517772 -0.159350 -0.178816 -0.084437 0.293258 0.036431 -0.240602 0.153973 0.00000 -1.46795039e+00 2.60158034e+00 -4.33878150e-01 2.81238103e+02 -1.63550759e-01 2.12612101e+02 1.18835258e+01 2.20696472e+01 1.36051056e+02 -9.8220 -6.1869 -3.2434 -0.0020 -0.0020 0.0012 15.9593 28.1189 41.0622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8425 28.0536 41.0285 54.3368 57.7085 85.2815 110.9329 136.5461 149.5640 194.2165 206.6246 230.6596 240.9781 271.0023 300.8709 319.4097 365.8026 403.0122 406.6954 411.1471 412.6203 414.9823 432.1469 445.9523 453.5482 465.6128 480.0298 514.8660 519.0874 578.7322 584.0667 600.0643 621.4257 622.5359 690.2477 710.9885 719.7058 725.8766 774.0461 800.4622 809.3201 815.2385 833.7458 844.5885 859.4681 924.0210 944.5071 951.0373 965.8629 980.4680 987.3087 993.4272 1022.9719 1047.3597 1049.8230 1124.6228 1132.6205 1144.0866 1184.8437 1196.7603 1302.5996 1318.0306 1323.4003 1329.2543 1346.6009 1360.3933 1384.0068 1401.5311 1436.1053 1480.8584 1489.6585 1529.8859 1582.6600 1586.1698 1594.1049 1613.6005 1632.5880 1649.5848 3108.1201 3135.6889 3138.1383 3146.8962 3165.2306 3169.1819 3180.0021 3505.1456 3527.0511 3561.9333 3680.4654 3700.7738 5.9603 4.6180 4.1868 8.3058 5.2819 5.9412 6.8539 7.3447 6.4903 8.1071 8.8846 8.3262 7.1412 5.6131 6.1611 6.1944 5.3560 3.1609 5.0022 4.2818 1.7579 1.3833 1.7731 2.5295 1.7786 2.4934 1.4009 2.2992 2.5574 2.9128 1.5551 5.8418 6.2150 6.8006 3.9652 4.4554 2.9885 5.0481 5.1540 5.7018 1.3278 8.5303 1.8054 1.5794 5.2345 1.5087 1.4230 9.5066 1.3812 5.1629 3.6803 1.3656 1.4387 1.9724 2.4969 1.7471 1.2058 1.7452 1.1187 1.4228 1.2919 3.5589 2.4441 1.3952 3.5521 4.2743 3.3642 5.5898 3.7525 3.0253 2.9147 6.3054 2.4055 7.3791 5.8872 4.8547 1.8822 1.2215 1.0910 1.0899 1.0894 1.0889 1.0959 1.0978 1.0951 1.0782 1.0448 1.0453 1.1041 1.1040 0.0009 0.0021 0.0042 0.0144 0.0104 0.0255 0.0497 0.0807 0.0855 0.1802 0.2235 0.2610 0.2443 0.2429 0.3286 0.3723 0.4223 0.3025 0.4875 0.4265 0.1763 0.1404 0.1951 0.2964 0.2156 0.3185 0.1902 0.3591 0.4060 0.5748 0.3126 1.2393 1.4141 1.5528 1.1131 1.3270 0.9120 1.5671 1.8194 2.1525 0.5124 3.3403 0.7394 0.6638 2.2782 0.7590 0.7480 5.0660 0.7592 2.9242 2.1137 0.7941 0.8870 1.2748 1.6214 1.3019 0.9114 1.3459 0.9253 1.2007 1.2915 3.6426 2.5220 1.4524 3.7950 4.6606 3.7967 6.4692 4.5597 3.9088 3.8108 8.6952 3.5500 10.9384 8.8144 7.4474 2.9558 1.9583 6.2095 6.3138 6.3211 6.3532 6.4688 6.4961 6.5245 7.8045 7.6580 7.8138 8.8117 8.9085 1.1950 3.4832 1.4995 0.8197 14.0267 2.5121 0.3774 0.0367 7.7853 6.3989 0.3973 14.1937 7.7730 4.0449 21.9412 9.2906 1.5171 3.5273 21.1617 16.5955 1.5078 0.8280 86.9762 331.1995 55.4074 141.7512 48.1945 52.2417 73.1951 139.7398 62.7765 31.4217 25.8641 0.7911 181.1027 56.9676 17.7817 20.2898 18.2846 50.3945 2.3968 94.0109 82.1436 44.1444 32.2643 8.7575 2.4191 61.2187 0.9829 9.0584 2.4174 2.6161 1.4052 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