Gaussian 09 GINC-KIMIK2063 CBGUSER 000286966 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.26029999999986 0 1 AuxInfo=1/0/N:13,20,11,12,18,19,14,7,8,15,16,10,17,5,9,6,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s4;s5;s5;s3;s6;s7;s8;s11s12;s10;s9;s9;s1s14;s15;s16;s18s19;s7;s8;s10;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30335.inp" -scrdir="/scratch/" chk=000286966.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 000286966 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 32 14 14 12 12 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 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 6 17 3 4 9 24 5 6 7 8 10 11 21 12 22 15 16 14 23 13 25 13 26 27 17 28 18 29 19 30 31 20 32 20 33 34 1.7437 1.738 1.3532 1.3134 1.4287 1.026 1.4865 1.4601 1.4047 1.4036 1.3653 1.3964 1.0893 1.3977 1.09 1.411 1.4083 1.444 1.082 1.3993 1.0887 1.3981 1.0887 1.0881 1.3618 1.082 1.3957 1.086 1.3938 1.0906 1.0764 1.3979 1.0899 1.4 1.0902 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 3 2 2 9 2 2 5 4 4 7 1 1 4 5 5 11 5 5 12 3 3 15 6 6 14 7 7 13 8 8 13 11 11 12 10 10 17 9 9 18 9 9 19 1 1 14 15 15 20 16 16 20 18 18 19 1 2 3 3 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 4 9 24 24 5 6 6 7 8 8 4 10 10 11 21 21 12 22 22 15 16 16 14 23 23 13 25 25 13 26 26 12 27 27 17 28 28 18 29 29 19 30 30 14 31 31 20 32 32 20 33 33 19 34 34 92.855 121.3162 118.467 122.1272 118.4515 116.5599 126.3602 117.0798 119.5415 120.472 119.9864 119.4867 110.2354 130.2757 119.7961 120.0399 120.164 119.8084 119.934 120.2564 116.931 122.4502 120.6004 113.0825 124.9257 121.9847 120.2415 119.8084 119.9501 120.2255 119.7604 120.0141 119.9417 119.9996 120.0587 113.5078 121.4817 125.0103 119.0706 121.0659 119.8635 119.1333 120.1792 120.6873 110.3185 121.2292 128.4518 120.7105 119.416 119.8735 120.7475 119.4667 119.7858 119.7374 120.1713 120.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 17 17 6 6 4 4 3 3 2 2 24 24 2 2 6 6 2 2 5 5 4 4 8 8 4 4 7 7 1 1 4 4 5 5 21 21 5 5 22 22 3 3 16 16 3 3 15 15 6 6 23 23 7 7 25 25 8 8 26 26 10 10 28 28 9 9 29 29 9 9 30 30 15 15 32 32 16 16 33 33 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 17 17 3 3 4 4 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 10 14 31 9 24 5 6 15 16 15 16 7 8 7 8 1 10 1 10 11 21 11 21 12 22 12 22 14 23 14 23 13 25 13 25 13 26 13 26 18 29 18 29 19 30 19 30 17 28 17 28 12 27 12 27 11 27 11 27 1 31 1 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 -179.2852 0.2361 -0.2754 179.9662 -176.3389 -7.6962 -178.8538 1.2855 172.8282 -8.7264 3.7624 -177.7923 134.7864 -45.2088 -45.3396 134.6652 117.1477 -62.2635 -62.7124 117.8764 179.8083 -0.2652 -0.1965 179.73 -179.7952 0.5981 0.2097 -179.397 -0.139 178.9006 179.3148 -1.6457 0.0324 179.974 -179.8939 0.0476 -0.0589 -179.9944 179.5465 -0.3889 178.2765 -1.6607 -0.1993 179.8635 -178.2926 1.5555 0.097 179.9452 -0.0702 179.7657 -179.1418 0.6941 0.1183 -179.9477 -179.8232 0.1109 -0.1049 179.961 179.8303 -0.1037 0.2451 179.9814 -179.584 0.1523 0.1837 -179.901 -179.8783 0.037 0.0228 179.9687 -179.8245 0.1214 -0.0666 179.9393 -179.9816 0.0243 -0.0386 179.9554 -179.9844 0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10065 LenP2D= 31913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.31D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00650 0.00990 0.01315 0.01514 0.01525 0.01694 0.01741 0.01774 0.01867 0.01978 0.01990 0.02041 0.02047 0.02072 0.02080 0.02087 0.02100 0.02101 0.02105 0.02106 0.02113 0.02118 0.02119 0.02120 0.02131 0.02132 0.02142 0.02266 0.02311 0.04100 0.05163 0.14654 0.15735 0.15977 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16029 0.16075 0.21504 0.21646 0.22001 0.22008 0.22022 0.22132 0.22333 0.23262 0.23978 0.24096 0.24742 0.24985 0.25101 0.25522 0.27630 0.28199 0.30266 0.34122 0.34753 0.34797 0.34818 0.34838 0.34937 0.34963 0.35015 0.35054 0.35221 0.35287 0.35755 0.35806 0.36363 0.36671 0.38156 0.40905 0.41170 0.41614 0.41620 0.41959 0.43375 0.44585 0.44841 0.45177 0.45475 0.45598 0.45949 0.46317 0.47448 0.48724 0.51804 0.54862 0.62214 RFO step: Lambda=-1.08624544D-07. 1 2 3 0.00149926 0.00000141 0.00000000 0.00000103 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.44943 3.38244 2.57566 2.52875 2.66756 1.94844 2.80773 2.79653 2.68855 2.69215 2.63819 2.66777 2.06970 2.66090 2.06791 2.68580 2.68420 2.72392 2.06753 2.67103 2.07095 2.67738 2.07110 2.07060 2.61916 2.06458 2.66471 2.07427 2.66351 2.06482 2.05763 2.67376 2.07084 2.67581 2.07124 2.06916 1.58024 2.10160 2.10857 2.09874 2.07448 2.03365 2.14083 2.10865 2.10976 2.10463 2.06873 2.11138 1.91505 2.25484 2.10578 2.08844 2.08883 2.10599 2.06859 2.10860 2.06754 2.12239 2.09322 1.99855 2.13248 2.15064 2.10069 2.08809 2.09440 2.10126 2.08909 2.09279 2.08391 2.09959 2.09968 1.97724 2.15561 2.15027 2.09237 2.09457 2.09623 2.08436 2.07714 2.12168 1.95363 2.07845 2.25106 2.10389 2.08326 2.09603 2.11238 2.07962 2.09117 2.08015 2.10074 2.10230 -3.08920 -0.00828 0.00279 -3.12923 -3.13396 -0.04974 3.08067 -0.04985 3.07278 -0.07870 -0.01222 3.11948 2.78284 -0.34594 -0.36960 2.78480 2.16756 -0.90032 -0.96250 2.25281 -3.12750 -0.00337 0.00154 3.12568 3.12381 -0.02093 -0.00527 3.13317 0.01192 3.09619 3.08638 -0.11254 0.00128 3.13729 -3.12284 0.01317 0.00620 3.13782 -3.13218 -0.00056 3.13201 -0.01460 0.00013 3.13671 -3.13307 0.00412 -0.00151 3.13568 -0.01024 3.11932 -3.09384 0.03572 -0.00045 -3.13839 -3.13644 0.00880 -0.00328 3.13467 -3.13487 0.00307 0.00336 3.13419 -3.12624 0.00458 0.00115 3.14041 -3.13542 0.00384 0.00163 3.14081 -3.13544 0.00373 -0.00105 3.14084 -3.14029 0.00159 -0.00036 3.14094 -3.13952 0.00178 0.00003 0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00002 0.00010 0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00010 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00005 0.00004 0.00002 0.00000 0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00003 0.00005 -0.00003 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-0.00004 3.44956 3.38235 2.57551 2.52874 2.66756 1.94847 2.80762 2.79682 2.68861 2.69215 2.63813 2.66783 2.06967 2.66089 2.06791 2.68578 2.68417 2.72405 2.06754 2.67100 2.07095 2.67742 2.07110 2.07061 2.61917 2.06458 2.66472 2.07428 2.66356 2.06483 2.05766 2.67379 2.07084 2.67581 2.07124 2.06917 1.58027 2.10195 2.10875 2.09873 2.07434 2.03378 2.14073 2.10861 2.10978 2.10459 2.06874 2.11123 1.91500 2.25505 2.10578 2.08842 2.08885 2.10596 2.06858 2.10864 2.06753 2.12232 2.09329 1.99859 2.13247 2.15064 2.10065 2.08808 2.09444 2.10128 2.08912 2.09274 2.08394 2.09964 2.09961 1.97720 2.15556 2.15035 2.09234 2.09458 2.09625 2.08432 2.07716 2.12170 1.95365 2.07859 2.25090 2.10387 2.08329 2.09602 2.11237 2.07963 2.09119 2.08018 2.10071 2.10229 -3.08912 -0.00809 0.00286 -3.12914 -3.13420 -0.04937 3.07975 -0.04983 3.07292 -0.07850 -0.01269 3.11908 2.78444 -0.34421 -0.36893 2.78561 2.16482 -0.90317 -0.96425 2.25094 -3.12728 -0.00321 0.00163 3.12570 3.12363 -0.02103 -0.00531 3.13321 0.01151 3.09631 3.08607 -0.11232 0.00126 3.13709 -3.12280 0.01303 0.00613 3.13778 -3.13232 -0.00068 3.13203 -0.01461 0.00010 3.13665 -3.13314 0.00409 -0.00152 3.13571 -0.00976 3.11957 -3.09389 0.03544 -0.00053 -3.13843 -3.13634 0.00895 -0.00315 3.13475 -3.13477 0.00312 0.00305 3.13386 -3.12633 0.00448 0.00121 3.14041 -3.13533 0.00387 0.00165 3.14081 -3.13546 0.00370 -0.00109 3.14086 -3.14027 0.00168 -0.00036 3.14088 -3.13950 0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.007849 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.201628e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 6 17 3 4 9 24 5 6 7 8 10 11 21 12 22 15 16 14 23 13 25 13 26 27 17 28 18 29 19 30 31 20 32 20 33 34 1.8254 1.7899 1.363 1.3382 1.4116 1.0311 1.4858 1.4799 1.4227 1.4246 1.3961 1.4117 1.0952 1.4081 1.0943 1.4213 1.4204 1.4414 1.0941 1.4134 1.0959 1.4168 1.096 1.0957 1.386 1.0925 1.4101 1.0977 1.4095 1.0927 1.0889 1.4149 1.0958 1.416 1.0961 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 3 2 2 9 2 2 5 4 4 7 1 1 4 5 5 11 5 5 12 3 3 15 6 6 14 7 7 13 8 8 13 11 11 12 10 10 17 9 9 18 9 9 19 1 1 14 15 15 20 16 16 20 18 18 19 1 2 3 3 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 4 9 24 24 5 6 6 7 8 8 4 10 10 11 21 21 12 22 22 15 16 16 14 23 23 13 25 25 13 26 26 12 27 27 17 28 28 18 29 29 19 30 30 14 31 31 20 32 32 20 33 33 19 34 34 90.5413 120.4129 120.8121 120.2492 118.8587 116.5195 122.6606 120.8168 120.8803 120.5865 118.5292 120.9731 109.7241 129.1928 120.6523 119.659 119.6812 120.6644 118.5215 120.8138 118.4611 121.6038 119.9327 114.5085 122.1824 123.2224 120.3607 119.6385 120.0001 120.3934 119.696 119.9081 119.3992 120.2977 120.3028 113.2875 123.5076 123.2011 119.8837 120.0103 120.1054 119.4247 119.0112 121.5636 111.9346 119.0862 128.9764 120.5442 119.362 120.0937 121.0307 119.1537 119.8154 119.1838 120.3635 120.4527 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 17 17 6 6 4 4 3 3 2 2 24 24 2 2 6 6 2 2 5 5 4 4 8 8 4 4 7 7 1 1 4 4 5 5 21 21 5 5 22 22 3 3 16 16 3 3 15 15 6 6 23 23 7 7 25 25 8 8 26 26 10 10 28 28 9 9 29 29 9 9 30 30 15 15 32 32 16 16 33 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 17 17 3 3 4 4 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 10 14 31 9 24 5 6 15 16 15 16 7 8 7 8 1 10 1 10 11 21 11 21 12 22 12 22 14 23 14 23 13 25 13 25 13 26 13 26 18 29 18 29 19 30 19 30 17 28 17 28 12 27 12 27 11 27 11 27 1 31 1 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -176.9983 -0.4746 0.1597 -179.2915 -179.5625 -2.8501 176.5095 -2.8562 176.0571 -4.5094 -0.7003 178.7332 159.4453 -19.8208 -21.1765 159.5574 124.1922 -51.5842 -55.1469 129.0766 -179.1923 -0.1929 0.0885 179.088 178.9809 -1.1993 -0.3021 179.5176 0.6828 177.3985 176.8364 -6.4479 0.0736 179.7537 -178.9257 0.7544 0.3551 179.7836 -179.4606 -0.032 179.451 -0.8364 0.0077 179.7204 -179.5118 0.2359 -0.0865 179.6611 -0.5869 178.7237 -177.2641 2.0465 -0.0256 -179.8167 -179.7046 0.5044 -0.1877 179.6033 -179.6151 0.176 0.1925 179.5756 -179.1205 0.2626 0.0662 179.9324 -179.6462 0.2201 0.0933 179.955 -179.6477 0.214 -0.06 179.9567 -179.9253 0.0914 -0.0204 179.9629 -179.8812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.26029999999986 AuxInfo=1/0/N:13,20,11,12,18,19,14,7,8,15,16,10,17,5,9,6,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s4;s5;s5;s3;s6;s7;s8;s11s12;s10;s9;s9;s1s14;s15;s16;s18s19;s7;s8;s10;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.805172 0.000000 4.192804 1.353235 0.000000 2.771079 1.313380 2.324600 0.000000 3.344268 2.383357 3.656197 1.486459 0.000000 1.743712 2.476033 2.882567 1.460115 2.513477 0.000000 3.751622 3.542469 4.717789 2.498388 1.404741 3.006181 0.000000 4.197490 2.932568 4.249125 2.509098 1.403559 3.682504 2.431894 0.000000 5.539779 2.390721 1.428708 3.609785 4.765235 4.308391 5.897765 5.084366 0.000000 2.559613 3.304766 3.306287 2.563913 3.639103 1.365347 3.814420 4.921344 4.674337 0.000000 4.828265 4.717707 5.977657 3.780548 2.423351 4.350308 1.396382 2.800121 7.063054 5.173010 0.000000 5.181685 4.281845 5.617924 3.788711 2.423601 4.841478 2.800437 1.397680 6.403627 6.033412 2.421926 0.000000 5.450654 5.017450 6.357271 4.285633 2.799209 5.112803 2.424108 2.423946 7.282658 6.139999 1.399341 1.398081 0.000000 2.553199 4.595572 4.493765 3.772651 4.719970 2.344193 4.758099 5.956842 5.825685 1.444003 6.010353 6.994891 7.019843 0.000000 6.235708 3.650526 2.420343 4.739041 6.025507 5.129469 7.118732 6.411018 1.410965 5.251201 8.348615 7.757768 8.631170 6.201104 0.000000 6.428795 2.835178 2.486746 4.147601 4.957665 5.178442 6.121246 4.975109 1.408345 5.708224 7.101263 6.146265 7.114987 6.966316 2.448947 0.000000 1.737980 4.895394 4.949286 3.941809 4.705508 2.522499 4.817449 5.770230 6.299298 2.347007 5.944449 6.737456 6.814420 1.361820 6.730741 7.394501 0.000000 7.591053 4.806797 3.701872 5.991787 7.181436 6.495882 8.308491 7.417834 2.419220 6.628763 9.475502 8.709618 9.656647 7.583009 1.395730 2.806061 8.115946 0.000000 7.746371 4.226558 3.743378 5.539554 6.321361 6.532299 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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|33 H 1S|2S|34 H 1S|2S 0.74104 1.22735 0.97772 1.00693 1.09241 0.85213 1.80358 1.79331 1.80044 0.20966 0.21071 0.20972 0.77085 0.64638 0.73666 0.72404 0.32852 0.55000 1.15981 0.83014 0.89576 0.76367 0.89906 1.13164 0.86670 -0.05440 0.20823 0.26874 1.15912 0.83110 0.82331 0.76617 0.93072 0.96911 1.20155 0.12926 0.17613 0.46164 1.17420 0.81398 0.75072 0.39295 0.88261 0.89683 0.84889 -0.03030 0.04573 0.24937 1.17434 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0.86985 0.91642 0.27440 0.11438 0.13284 1.17439 0.81415 0.75754 0.49983 0.93153 0.92977 0.75794 0.06565 0.02436 0.23881 1.17440 0.81412 0.75677 0.51211 0.92130 0.94348 0.75287 -0.06202 0.13820 0.24434 1.17436 0.81418 0.75318 0.51180 0.93768 0.91359 0.77898 0.13455 0.00115 0.24854 0.51819 0.23763 0.51647 0.22794 0.51620 0.19900 0.49247 0.20755 0.51960 0.25163 0.51964 0.25065 0.51964 0.24891 0.51618 0.23196 0.51972 0.25281 0.51181 0.21117 0.51092 0.21238 0.51922 0.25504 0.51873 0.25301 0.51979 0.24918 -0.2226 -2.3952 -0.1930 2.4133 -115.2548 -105.6499 -125.4445 -1.0649 1.5223 2.9289 0.1949 9.7999 -9.9948 -1.0649 1.5223 2.9289 72.6611 19.0870 -28.1272 1.6021 30.1413 -20.5869 -2.2150 5.4648 2.8202 -1.2275 -6154.2974 -2742.9733 -511.6134 -273.3945 260.5741 -83.4102 112.8649 201.0389 103.6793 -1433.8461 -1279.8778 -566.0541 -13.4797 -14.3558 -48.5090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.26029999999986 AuxInfo=1/0/N:13,20,11,12,18,19,14,7,8,15,16,10,17,5,9,6,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s4;s5;s5;s3;s6;s7;s8;s11s12;s10;s9;s9;s1s14;s15;s16;s18s19;s7;s8;s10;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.945730 0.000000 4.275189 1.362982 0.000000 2.881366 1.338158 2.344140 0.000000 3.451113 2.402856 3.676016 1.485787 0.000000 1.825361 2.473462 2.828282 1.479858 2.578829 0.000000 3.485799 3.684859 4.855497 2.530130 1.422721 3.009558 0.000000 4.637360 2.839141 4.182519 2.528088 1.424626 3.854110 2.447400 0.000000 5.633853 2.412758 1.411609 3.638188 4.811655 4.239317 6.085585 5.014490 0.000000 2.645948 3.230720 3.114193 2.598100 3.780755 1.396071 4.067678 5.065597 4.405996 0.000000 4.670155 4.844978 6.107781 3.825857 2.462735 4.411610 1.411724 2.823112 7.248332 5.465012 0.000000 5.580541 4.234825 5.584904 3.821496 2.461386 5.022493 2.822538 1.408087 6.373233 6.239271 2.443622 0.000000 5.601782 5.073338 6.420466 4.337189 2.851484 5.256109 2.451105 2.451271 7.379372 6.414937 1.413449 1.416809 0.000000 2.641623 4.549816 4.314935 3.823577 4.882791 2.386696 4.927649 6.220810 5.552610 1.441438 6.263753 7.320770 7.347750 0.000000 6.307448 3.690223 2.434103 4.777100 6.077042 5.051641 7.287609 6.382623 1.421265 4.933153 8.520655 7.758270 8.734455 5.844535 0.000000 6.579118 2.855925 2.472187 4.193744 5.032760 5.148277 6.384869 4.858741 1.420416 5.496101 7.360238 6.082061 7.238983 6.756770 2.460133 0.000000 1.789909 4.929584 4.875244 4.016134 4.857995 2.568550 4.776006 6.165441 6.178100 2.361863 6.011966 7.162593 7.104892 1.385998 6.545911 7.340243 0.000000 7.693673 4.861573 3.726931 6.050599 7.260195 6.437845 8.526843 7.390803 2.450608 6.317616 9.698616 8.714397 9.789994 7.221918 1.410106 2.832613 7.941459 0.000000 7.913494 4.263778 3.747223 5.601720 6.415458 6.510490 7.772958 6.130572 2.443625 6.760529 8.702525 7.271622 8.490930 7.970460 2.822050 1.409469 8.600716 2.441466 0.000000 8.414364 5.102805 4.248492 6.406401 7.416108 7.074210 8.750330 7.294536 2.837326 7.124301 9.790606 8.512759 9.693394 8.186224 2.453204 2.459521 8.877987 1.414895 1.415980 0.000000 3.028634 4.026295 4.996096 2.746371 2.183073 2.669155 1.095238 3.442548 6.323250 3.490871 2.173421 3.917659 3.440089 4.154455 7.397459 6.822743 4.017758 8.707075 8.225826 9.082919 0.000000 5.052597 2.511545 3.742067 2.721854 2.171590 4.151902 3.433608 1.094292 4.327120 5.307917 3.917316 2.181465 3.447525 6.526346 5.705100 3.999890 6.544710 6.595821 5.200216 6.394575 4.340177 0.000000 3.704324 3.237287 2.984409 2.924632 4.126541 2.184744 4.506927 5.314080 4.096418 1.094088 5.871930 6.507296 6.752408 2.236713 4.588340 5.134068 3.389427 5.897213 6.325538 6.663526 4.007160 5.475018 0.000000 3.783785 2.082482 1.031071 2.573815 4.043567 2.468471 5.039144 4.800404 2.112041 2.460711 6.384867 6.195110 6.883006 3.475601 2.609711 3.391901 4.086801 4.014376 4.554076 4.815375 4.970834 4.509077 2.461913 0.000000 5.118462 5.807255 7.017964 4.701885 3.451672 5.050860 2.173507 3.919000 8.211320 5.978510 1.095900 3.438960 2.178953 6.609156 9.445292 8.384515 6.298331 10.658941 9.736636 10.800855 2.496040 5.013186 6.413825 7.203904 0.000000 6.540011 4.888769 6.197941 4.697447 3.451212 5.981193 3.918498 2.170922 6.802463 7.203817 3.437873 1.095977 2.181052 8.321162 8.197198 6.308493 8.162179 9.024816 7.363187 8.667934 5.013634 2.511613 7.428693 6.905268 4.346689 0.000000 6.570624 6.143095 7.496453 5.432902 3.947194 6.325349 3.444537 3.444066 8.415018 7.469938 2.181990 2.185074 1.095714 8.360496 9.784845 8.193798 8.069889 10.805020 9.397765 10.642692 4.344816 4.354690 7.804333 7.976364 2.514195 2.516144 0.000000 3.696683 5.406957 5.013895 4.793386 5.881161 3.411901 5.884699 7.223501 6.126428 2.238328 7.200526 8.326169 8.324911 1.092531 6.230044 7.382454 2.184710 7.544279 8.511790 8.596865 5.050784 7.509059 2.644212 4.120616 7.479612 9.330893 9.325843 0.000000 5.932079 4.018020 2.658947 4.877788 6.291667 4.822974 7.387105 6.801291 2.187553 4.509735 8.699691 8.205296 9.067397 5.200594 1.097656 3.454834 5.919639 2.178529 3.919696 3.446999 7.348241 6.243343 4.242760 2.386478 9.557437 8.748040 10.145208 5.481658 0.000000 6.417800 2.523999 2.701369 3.792871 4.348127 4.982176 5.704003 3.979537 2.171841 5.524213 6.548256 5.115139 6.308200 6.866348 3.443404 1.092658 7.370383 3.925118 2.189242 3.456821 6.269756 3.101792 5.213544 3.725090 7.592589 5.288688 7.221646 7.585709 4.348205 0.000000 2.506838 5.972888 5.886843 5.047607 5.796927 3.628986 5.599634 7.081618 7.153435 3.418262 6.733994 8.006021 7.861767 2.237207 7.426806 8.346375 1.088851 8.800535 9.581261 9.796650 4.802589 7.488597 4.403284 5.061260 6.908880 9.003104 8.772383 2.669995 6.723059 8.402893 0.000000 8.340484 5.821807 4.601158 6.944294 8.219360 7.173804 9.450086 8.419727 3.440427 6.921070 10.664698 9.761023 10.812241 7.673839 2.169015 3.928440 8.415839 1.095842 3.437951 2.181212 9.558432 7.643635 6.502198 4.707292 11.601680 10.091582 11.840426 7.877957 2.498010 5.020904 9.200715 0.000000 8.703518 4.921377 4.633675 6.242067 6.859413 7.293629 8.215783 6.372773 3.433870 7.633156 9.010192 7.367551 8.643010 8.899177 3.918098 2.166356 9.503612 3.436105 1.096053 2.179370 8.770993 5.400462 7.185971 5.516026 10.059712 7.309094 9.469039 9.475016 5.015745 2.515500 10.501894 4.346597 0.000000 9.496500 6.175934 5.343411 7.488265 8.460819 8.168721 9.804145 8.266402 3.932276 8.195218 10.810389 9.436409 10.653427 9.235374 3.445481 3.450535 9.940806 2.183364 2.185295 1.094951 10.159059 7.330604 7.705351 5.892706 11.830022 9.516034 11.573004 9.605244 4.351329 4.363304 10.843453 2.517851 2.515906 0.000000 0.4083879 0.1968438 0.1386547 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= 229 229 230 230 230 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10029 LenP2D= 31805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.66D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 230 230 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1162.22464230861 -1162.28092177964 -0.056279471031 -1162.50981867459 -0.228896894947 -1162.54554084570 -0.035722171109 -1162.59421226065 -0.048671414954 -1162.60198553862 -0.007773277973 -1162.60288432515 -0.000898786524 -1162.60299686666 -0.000112541513 -1162.60302414061 -0.000027273952 -1162.60297514731 0.000048993304 -1162.60297488945 0.000000257863 -1162.60297574763 -0.000000858182 -1162.60297587884 -0.000000131214 -1162.60297592922 -0.000000050380 -1162.60297593326 -0.000000004036 -1162.60297593341 -0.000000000153 -1162.60297593347 -0.000000000053 -1162.60297593346 0.000000000010 -1162.60297593 18 1.158599437545e+03 -5.695033316092e+03 1.887629441746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75863713e-02 -9.42360973e-01 -7.59482015e-02 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 16 7 7 6 6 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 1 1 -0.018305033 0.013361194 0.043214080 0.004883473 0.006823477 -0.003660869 0.015687773 0.009469241 0.004360533 -0.012927276 0.008647312 -0.001159657 0.012034125 -0.007174346 0.001599810 0.010589531 0.014256614 -0.007528485 -0.003215842 -0.005872505 -0.001572205 0.004980311 0.005471707 0.003661206 -0.014800495 -0.015989816 -0.000746566 0.004160975 -0.025386185 -0.012385780 -0.008044027 -0.002065374 -0.006189069 0.002643202 0.008053315 0.005696170 -0.008749204 0.006822184 -0.000404902 0.011892509 -0.000691602 -0.025468466 -0.001204487 0.001252023 -0.000410897 -0.012032983 0.003861346 -0.000358099 -0.004883416 -0.011251410 0.004925184 0.008360945 -0.007915845 0.001036835 0.002903865 0.008429592 -0.000522674 0.010252662 0.005572239 -0.000556956 0.000213900 -0.003791338 -0.002015153 0.003170832 -0.001114693 0.001459216 0.003117074 0.003380971 -0.006288561 -0.002133662 -0.003610062 -0.000618600 -0.003955274 -0.000504167 -0.002986041 -0.000062947 0.003948774 0.003017089 -0.004132242 0.003350957 0.000240330 -0.000844233 -0.007423181 -0.002220122 -0.002432835 -0.007144846 0.000703277 -0.002498333 -0.001217799 0.000039713 -0.003695822 -0.004801325 0.005377612 0.003307037 -0.002552417 0.000373778 0.000219292 0.003820236 -0.000413018 0.005500606 0.001985728 -0.000198712 0.043214080 0.008459442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.61793441860 -1162.61796468095 -0.000030262354 -1162.61796456403 0.000000116924 -1162.61796481429 -0.000000250260 -1162.61796484340 -0.000000029112 -1162.61796485909 -0.000000015693 -1162.61796485935 -0.000000000256 -1162.61796485943 -0.000000000078 -1162.61796485935 0.000000000079 -1162.61796486 9 1.157614498791e+03 -5.664700929828e+03 1.872981523477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.127611 -14.060538 -14.041987 -9.952220 -9.951665 -9.951409 -9.941593 -9.926519 -9.925241 -9.917160 -9.907417 -9.906908 -9.904670 -9.903591 -9.903291 -9.902774 -9.902627 -9.899063 -9.899042 -9.898977 -7.728945 -5.750768 -5.745916 -5.740843 -0.945900 -0.821441 -0.800883 -0.773626 -0.751994 -0.696050 -0.684639 -0.674938 -0.674296 -0.668511 -0.652118 -0.595568 -0.561802 -0.552840 -0.535454 -0.533140 -0.515913 -0.510692 -0.488214 -0.479211 -0.463051 -0.436082 -0.422000 -0.403229 -0.394886 -0.392657 -0.389372 -0.383889 -0.377681 -0.373141 -0.369349 -0.368262 -0.363032 -0.342954 -0.328685 -0.318634 -0.317365 -0.312480 -0.306205 -0.302676 -0.295805 -0.264974 -0.242578 -0.237244 -0.225845 -0.225235 -0.222342 -0.220951 -0.169675 -0.086066 -0.059752 -0.036026 -0.033298 -0.020183 -0.014191 -0.001546 0.019032 0.055844 0.064606 0.096823 0.104817 0.106992 0.107715 0.114286 0.121540 0.129959 0.134023 0.135177 0.140127 0.144436 0.148025 0.152646 0.158178 0.161245 0.181629 0.189206 0.195457 0.215136 0.217215 0.220862 0.226711 0.228626 0.240855 0.254783 0.260642 0.272575 0.273581 0.279412 0.283514 0.287510 0.290400 0.295742 0.299218 0.307740 0.325420 0.327554 0.332030 0.336295 0.340999 0.342021 0.353350 0.354852 0.358657 0.360549 0.366263 0.373503 0.376233 0.379219 0.386268 0.389920 0.392656 0.398693 0.401903 0.406935 0.407916 0.411023 0.416623 0.420974 0.430047 0.435749 0.440679 0.445313 0.455228 0.468985 0.471237 0.474950 0.482363 0.486280 0.496773 0.507421 0.538291 0.547725 0.551860 0.577420 0.589676 0.592429 0.603601 0.610855 0.620499 0.622846 0.630829 0.635431 0.640253 0.648248 0.656936 0.671131 0.676193 0.701905 0.719735 0.728618 0.747929 0.766464 0.807508 0.840277 0.854137 0.874202 0.891499 0.894250 0.909454 0.918025 0.932232 0.942846 0.950861 0.961233 0.977907 1.000419 1.006680 1.029451 1.055575 1.073061 1.090590 1.114888 1.127257 1.136830 1.163549 1.177473 1.193649 1.198991 1.223756 1.271812 1.272872 1.312278 1.336195 1.365343 1.446978 1.484865 1.498250 1.540725 5.098347 5.117593 5.225668 7.439806 22.276409 22.292147 22.410369 22.487604 22.540707 22.556867 22.559520 22.561380 22.601073 22.634170 22.640605 22.673072 22.688325 22.700120 22.733614 22.770349 22.784107 31.480782 31.558657 191.700002 121.095902 22.044936 22.045926 15.954451 15.953792 15.956677 15.955642 15.955300 15.956345 15.954216 15.955253 15.956323 15.956162 15.955760 15.955873 15.955927 15.954597 15.954399 15.956149 15.955175 18.392353 17.454486 17.460698 17.469984 2.017730 1.698335 1.739251 1.507680 1.645027 1.666888 2.000554 1.619257 1.629567 1.665976 1.762815 1.675513 1.447645 1.518120 1.582820 1.567577 1.457164 1.666320 1.239220 1.268350 1.082987 1.313350 1.442859 1.402363 1.434281 1.330219 1.266323 1.437596 1.310321 1.189685 1.396780 1.219647 1.415121 1.207343 1.048231 1.741969 1.403465 1.249424 1.453609 1.367045 1.374159 1.259120 1.661519 1.802477 1.219928 1.183503 1.190625 1.266415 1.554753 1.720903 1.593634 1.371750 1.394167 1.664532 1.789172 1.579799 1.808771 2.124894 1.468573 1.285292 1.581727 1.581943 1.260580 1.231466 1.450432 1.650170 1.168782 1.180767 1.211879 1.279975 1.358921 1.277318 1.962732 1.354115 1.359207 1.351955 1.818643 1.239302 1.051536 1.100402 1.173747 1.177804 1.426621 1.189470 1.371953 1.476686 1.424997 1.308029 1.355884 1.455717 1.500870 1.447658 1.729354 1.533515 1.519088 1.416095 1.360414 1.749984 1.398197 1.573952 1.945074 1.709651 1.736628 1.538894 1.805132 1.621454 1.567052 1.602673 1.586414 1.554522 1.860355 2.025882 1.608395 1.757896 1.643709 2.118916 1.679652 1.884816 2.060474 2.052116 2.442760 2.215782 2.051037 1.913209 2.194472 1.973035 1.940355 2.052988 2.142570 1.938918 2.435519 2.217573 2.191248 2.336196 2.336915 2.630637 2.188603 2.231758 2.815357 2.526002 3.276656 2.199710 2.512426 2.082719 1.916967 2.258017 2.296601 2.690889 2.341368 2.669073 2.548474 2.434569 2.570866 2.538939 2.458627 2.939366 2.875358 2.921453 2.914811 2.947098 2.853933 2.739475 2.887528 2.877568 2.908044 2.969490 3.005374 3.001429 3.013574 2.629328 3.103061 2.690366 2.656276 2.615025 2.713728 2.689428 2.568318 2.637867 2.875830 2.717323 2.696849 2.803330 2.739229 2.975402 3.748651 3.081360 2.912575 4.002255 13.850381 13.876758 13.873953 29.790759 57.410607 57.410566 57.403403 57.407866 57.409048 57.408681 57.406529 57.406762 57.403244 57.393009 57.396710 57.395831 57.397098 57.392605 57.385917 57.380935 57.379613 80.093296 80.043820 495.293056 1.157614498791D+03 PT2586.400S 2018-04-15T22:24:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N C C 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 H H 0.318534 0.030669 -0.448113 -0.024961 0.365154 -0.279274 -0.380481 -0.409523 0.472833 -0.296678 -0.220801 -0.225327 -0.246322 -0.147928 -0.437095 -0.369731 -0.535963 -0.193967 -0.195569 -0.268018 0.244178 0.255591 0.284801 0.299978 0.228772 0.229706 0.231451 0.251869 0.227469 0.277013 0.276699 0.225738 0.228264 0.231030 0.00000 -9.95141 -9.94159 -9.92652 -9.92524 -9.91716 -9.90742 -9.90691 -9.90467 -9.90359 -9.90329 -9.90277 -9.90263 -9.89906 -9.89904 -9.89898 -7.72894 -5.75077 -5.74592 -5.74084 -0.94590 -0.82144 -0.80088 -0.77363 -0.75199 -0.69605 -0.68464 -0.67494 -0.67430 -0.66851 -0.65212 -0.59557 -0.56180 -0.55284 -0.53545 -0.53314 -0.51591 -0.51069 -0.48821 -0.47921 -0.46305 -0.43608 -0.42200 -0.40323 -0.39489 -0.39266 -0.38937 -0.38389 -0.37768 -0.37314 -0.36935 -0.36826 -0.36303 -0.34295 -0.32868 -0.31863 -0.31737 -0.31248 -0.30620 -0.30268 -0.29581 -0.26497 -0.24258 -0.23724 -0.22584 -0.22524 -0.22234 -0.22095 -0.16968 -0.08607 -0.05975 -0.03603 -0.03330 -0.02018 -0.01419 -0.00155 0.01903 0.05584 0.06461 0.09682 0.10482 0.10699 0.10771 0.11429 0.12154 0.12996 0.13402 0.13518 0.14013 0.14444 0.14803 0.15265 0.15818 0.16125 0.18163 0.18921 0.19546 0.21514 0.21721 0.22086 0.22671 0.22863 0.24086 0.25478 0.26064 0.27257 0.27358 0.27941 0.28351 0.28751 0.29040 0.29574 0.29922 0.30774 0.32542 0.32755 0.33203 0.33629 0.34100 0.34202 0.35335 0.35485 0.35866 0.36055 0.36626 0.37350 0.37623 0.37922 0.38627 0.38992 0.39266 0.39869 0.40190 0.40694 0.40792 0.41102 0.41662 0.42097 0.43005 0.43575 0.44068 0.44531 0.45523 0.46898 0.47124 0.47495 0.48236 0.48628 0.49677 0.50742 0.53829 0.54773 0.55186 0.57742 0.58968 0.59243 0.60360 0.61085 0.62050 0.62285 0.63083 0.63543 0.64025 0.64825 0.65694 0.67113 0.67619 0.70190 0.71974 0.72862 0.74793 0.76646 0.80751 0.84028 0.85414 0.87420 0.89150 0.89425 0.90945 0.91803 0.93223 0.94285 0.95086 0.96123 0.97791 1.00042 1.00668 1.02945 1.05557 1.07306 1.09059 1.11489 1.12726 1.13683 1.16355 1.17747 1.19365 1.19899 1.22376 1.27181 1.27287 1.31228 1.33620 1.36534 1.44698 1.48487 1.49825 1.54073 5.09835 5.11759 5.22567 7.43981 22.27641 22.29215 22.41037 22.48760 22.54071 22.55687 22.55952 22.56138 22.60107 22.63417 22.64061 22.67307 22.68833 22.70012 22.73361 22.77035 22.78411 31.48078 31.55866 191.70000 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 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|33 H 1S|2S|34 H 1S|2S 0.74108 1.22729 0.97856 1.00665 1.09469 0.87185 1.80304 1.79153 1.80028 0.20993 0.21121 0.21016 0.76052 0.61943 0.72839 0.72963 0.33238 0.61601 1.15984 0.83012 0.89366 0.79189 0.88884 1.11833 0.87114 -0.03077 0.21989 0.28002 1.15912 0.83110 0.82366 0.76215 0.93520 0.97361 1.19203 0.12795 0.18776 0.45332 1.17427 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0.90158 0.78408 0.10111 0.12261 0.24409 1.17444 0.81419 0.75699 0.64155 0.85379 0.85994 0.87982 0.24914 0.12964 0.15304 1.17443 0.81417 0.75727 0.51274 0.92317 0.92332 0.75445 0.05790 0.03130 0.24238 1.17443 0.81414 0.75652 0.52431 0.91277 0.93748 0.74908 -0.05420 0.13079 0.24696 1.17439 0.81421 0.75270 0.52675 0.93139 0.90398 0.77470 0.13472 0.00022 0.25268 0.51525 0.23399 0.51327 0.22796 0.51064 0.20148 0.48881 0.20001 0.51625 0.25915 0.51625 0.25875 0.51599 0.25620 0.51074 0.24018 0.51479 0.26463 0.51143 0.21890 0.50646 0.22636 0.51617 0.26072 0.51599 0.26027 0.51577 0.25676 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N C C 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 H H 0.267361 -0.022954 -0.445890 0.062104 0.322794 -0.290615 -0.367370 -0.379983 0.467452 -0.281834 -0.231408 -0.230433 -0.245140 -0.139936 -0.421630 -0.367639 -0.512542 -0.191126 -0.192278 -0.265745 0.250764 0.258765 0.287881 0.311182 0.224595 0.225000 0.227804 0.249079 0.220580 0.269670 0.267183 0.223109 0.223734 0.227465 0.00000 2.40822487e-03 -9.81978133e-01 -1.43321416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0061 -2.4959 -0.3643 2.5224 -114.4392 -103.4740 -129.4663 -0.3874 -0.0572 2.3161 1.3540 12.3192 -13.6731 -0.3874 -0.0572 2.3161 70.5211 23.5785 -24.5760 5.9852 28.0001 -11.8806 12.7951 4.0695 -0.6237 0.5491 -6170.3001 -2834.1887 -383.0074 -183.8474 210.7350 -36.2089 75.6320 170.0793 58.8979 -1499.8086 -1328.4187 -609.8051 -22.5444 -14.3017 -20.1321 0 -1162.6179649 8.781E-9 2.971E-5 1.006639,9.1590019,-10.165641,-0.2879998,-0.0425387,1.7219532 C01 [X(C17H14N2S1)] 0.0024082 -0.9819781 -0.1433214 @ -0.000005171 0.000007531 0.000020169 -0.000033768 -0.000048151 0.000003534 0.000112308 0.000043552 0.000031797 -0.000034190 0.000166180 -0.000020172 0.000049733 -0.000022317 0.000007406 0.000077935 -0.000083418 -0.000055000 -0.000073025 -0.000011066 -0.000003876 0.000012708 -0.000004238 -0.000002640 -0.000040679 -0.000053358 -0.000004966 -0.000078017 0.000005135 -0.000003728 -0.000000819 -0.000009734 0.000011587 -0.000008684 0.000000694 -0.000004468 0.000022390 -0.000007463 -0.000009003 0.000012940 -0.000005159 0.000030271 0.000006291 0.000008070 -0.000000147 0.000001795 0.000024150 -0.000000147 -0.000003178 -0.000030198 -0.000007769 -0.000003126 -0.000007570 -0.000004298 0.000009153 -0.000006601 -0.000002150 -0.000011953 0.000005987 0.000002937 0.000011436 0.000017082 0.000008155 -0.000006364 -0.000004918 -0.000005372 0.000005638 0.000015685 0.000009074 -0.000007987 0.000006277 0.000005501 0.000006000 0.000008737 -0.000003033 -0.000007814 -0.000000474 -0.000001050 0.000001330 0.000006324 0.000000667 -0.000011849 -0.000004325 0.000011555 -0.000002234 0.000000908 -0.000000934 -0.000002493 -0.000004208 -0.000003804 0.000002911 -0.000010256 -0.000005881 -0.000000785 0.000003031 -0.000000174 -0.000001445 -0.000002062 -0.000001474 0.000001013 -0.000003827 -0.000002568 264.26029999999986 AuxInfo=1/0/N:13,20,11,12,18,19,14,7,8,15,16,10,17,5,9,6,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s4;s5;s5;s3;s6;s7;s8;s11s12;s10;s9;s9;s1s14;s15;s16;s18s19;s7;s8;s10;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000286966 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.26029999999986 0 1 AuxInfo=1/0/N:13,20,11,12,18,19,14,7,8,15,16,10,17,5,9,6,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s4;s5;s5;s3;s6;s7;s8;s11s12;s10;s9;s9;s1s14;s15;s16;s18s19;s7;s8;s10;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30933.inp" -scrdir="/scratch/" chk=000286966-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 000286966 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 32 14 14 12 12 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 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000202 0.000040 0.071674 0.023692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.549823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.4869852757 236 548 236 73 73 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.26029999999986 AuxInfo=1/0/N:13,20,11,12,18,19,14,7,8,15,16,10,17,5,9,6,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s4;s5;s5;s3;s6;s7;s8;s11s12;s10;s9;s9;s1s14;s15;s16;s18s19;s7;s8;s10;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.945730 0.000000 4.275189 1.362983 0.000000 2.881366 1.338158 2.344140 0.000000 3.451113 2.402855 3.676016 1.485786 0.000000 1.825361 2.473462 2.828282 1.479858 2.578828 0.000000 3.485799 3.684859 4.855497 2.530130 1.422721 3.009558 0.000000 4.637359 2.839141 4.182519 2.528088 1.424626 3.854109 2.447399 0.000000 5.633853 2.412758 1.411609 3.638188 4.811655 4.239317 6.085584 5.014490 0.000000 2.645948 3.230720 3.114193 2.598100 3.780754 1.396071 4.067678 5.065596 4.405995 0.000000 4.670155 4.844977 6.107782 3.825857 2.462735 4.411609 1.411724 2.823112 7.248331 5.465011 0.000000 5.580541 4.234824 5.584904 3.821496 2.461387 5.022493 2.822537 1.408087 6.373232 6.239270 2.443623 0.000000 5.601783 5.073337 6.420466 4.337190 2.851485 5.256109 2.451105 2.451270 7.379371 6.414937 1.413450 1.416809 0.000000 2.641623 4.549816 4.314936 3.823577 4.882790 2.386696 4.927649 6.220810 5.552610 1.441438 6.263753 7.320769 7.347750 0.000000 6.307447 3.690223 2.434102 4.777100 6.077042 5.051641 7.287608 6.382623 1.421265 4.933153 8.520655 7.758270 8.734454 5.844535 0.000000 6.579117 2.855925 2.472187 4.193744 5.032760 5.148276 6.384868 4.858741 1.420416 5.496100 7.360238 6.082060 7.238983 6.756770 2.460133 0.000000 1.789909 4.929584 4.875244 4.016134 4.857995 2.568551 4.776007 6.165441 6.178100 2.361864 6.011966 7.162593 7.104893 1.385998 6.545911 7.340243 0.000000 7.693672 4.861573 3.726931 6.050599 7.260194 6.437844 8.526843 7.390804 2.450608 6.317616 9.698616 8.714397 9.789994 7.221918 1.410106 2.832613 7.941459 0.000000 7.913493 4.263778 3.747223 5.601720 6.415457 6.510489 7.772958 6.130572 2.443624 6.760528 8.702524 7.271621 8.490930 7.970460 2.822049 1.409468 8.600716 2.441466 0.000000 8.414363 5.102804 4.248491 6.406401 7.416107 7.074209 8.750330 7.294536 2.837326 7.124300 9.790605 8.512758 9.693394 8.186224 2.453204 2.459520 8.877987 1.414895 1.415980 0.000000 3.028634 4.026295 4.996097 2.746371 2.183073 2.669155 1.095238 3.442548 6.323250 3.490871 2.173421 3.917659 3.440089 4.154454 7.397459 6.822743 4.017758 8.707075 8.225826 9.082919 0.000000 5.052597 2.511544 3.742067 2.721854 2.171590 4.151902 3.433608 1.094292 4.327120 5.307916 3.917316 2.181465 3.447525 6.526345 5.705100 3.999890 6.544710 6.595821 5.200216 6.394575 4.340177 0.000000 3.704324 3.237286 2.984408 2.924632 4.126541 2.184744 4.506927 5.314080 4.096418 1.094088 5.871930 6.507295 6.752409 2.236713 4.588339 5.134068 3.389427 5.897212 6.325537 6.663525 4.007161 5.475018 0.000000 3.783785 2.082483 1.031071 2.573815 4.043567 2.468470 5.039144 4.800404 2.112041 2.460711 6.384867 6.195110 6.883006 3.475601 2.609711 3.391901 4.086801 4.014375 4.554076 4.815374 4.970834 4.509077 2.461913 0.000000 5.118462 5.807254 7.017965 4.701885 3.451673 5.050860 2.173507 3.919000 8.211320 5.978510 1.095900 3.438961 2.178953 6.609156 9.445292 8.384515 6.298332 10.658941 9.736636 10.800854 2.496040 5.013186 6.413825 7.203904 0.000000 6.540012 4.888769 6.197941 4.697447 3.451213 5.981193 3.918498 2.170923 6.802463 7.203817 3.437873 1.095977 2.181052 8.321162 8.197198 6.308493 8.162180 9.024816 7.363187 8.667934 5.013635 2.511613 7.428694 6.905269 4.346689 0.000000 6.570624 6.143094 7.496453 5.432902 3.947194 6.325349 3.444537 3.444065 8.415018 7.469938 2.181990 2.185074 1.095714 8.360495 9.784844 8.193798 8.069889 10.805020 9.397765 10.642692 4.344817 4.354689 7.804333 7.976364 2.514195 2.516144 0.000000 3.696683 5.406957 5.013894 4.793385 5.881160 3.411901 5.884699 7.223501 6.126428 2.238328 7.200526 8.326168 8.324910 1.092531 6.230044 7.382454 2.184710 7.544279 8.511789 8.596864 5.050784 7.509058 2.644212 4.120616 7.479612 9.330893 9.325843 0.000000 5.932079 4.018021 2.658947 4.877788 6.291667 4.822974 7.387105 6.801291 2.187553 4.509735 8.699691 8.205296 9.067398 5.200594 1.097656 3.454834 5.919639 2.178528 3.919696 3.446998 7.348241 6.243344 4.242760 2.386478 9.557438 8.748040 10.145208 5.481658 0.000000 6.417799 2.523999 2.701369 3.792872 4.348126 4.982175 5.704002 3.979538 2.171840 5.524212 6.548257 5.115139 6.308201 6.866348 3.443404 1.092657 7.370383 3.925118 2.189242 3.456820 6.269756 3.101793 5.213543 3.725090 7.592590 5.288688 7.221646 7.585709 4.348204 0.000000 2.506838 5.972888 5.886844 5.047608 5.796927 3.628987 5.599635 7.081618 7.153436 3.418263 6.733994 8.006022 7.861768 2.237207 7.426806 8.346376 1.088851 8.800535 9.581261 9.796650 4.802589 7.488598 4.403284 5.061260 6.908880 9.003105 8.772384 2.669995 6.723060 8.402893 0.000000 8.340484 5.821808 4.601158 6.944295 8.219360 7.173804 9.450086 8.419727 3.440427 6.921069 10.664698 9.761022 10.812241 7.673839 2.169015 3.928440 8.415839 1.095842 3.437951 2.181212 9.558433 7.643635 6.502198 4.707292 11.601680 10.091583 11.840426 7.877957 2.498009 5.020903 9.200715 0.000000 8.703518 4.921378 4.633675 6.242067 6.859413 7.293629 8.215783 6.372773 3.433870 7.633156 9.010193 7.367551 8.643010 8.899177 3.918098 2.166356 9.503613 3.436105 1.096053 2.179370 8.770993 5.400463 7.185970 5.516026 10.059712 7.309094 9.469040 9.475016 5.015745 2.515500 10.501895 4.346597 0.000000 9.496500 6.175934 5.343410 7.488265 8.460818 8.168720 9.804145 8.266402 3.932276 8.195217 10.810388 9.436408 10.653426 9.235374 3.445481 3.450535 9.940806 2.183364 2.185295 1.094951 10.159059 7.330604 7.705350 5.892706 11.830022 9.516034 11.573004 9.605243 4.351328 4.363304 10.843453 2.517850 2.515906 0.000000 C17H14N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.26029999999986 AuxInfo=1/0/N:13,20,11,12,18,19,14,7,8,15,16,10,17,5,9,6,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s4;s5;s5;s3;s6;s7;s8;s11s12;s10;s9;s9;s1s14;s15;s16;s18s19;s7;s8;s10;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4083879 0.1968438 0.1386547 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= 11628 NPrTT= 59114 LenC2= 10029 LenP2D= 31805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.66D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1162.25732600406 -1162.28153657073 -0.024210566668 -1162.50605197968 -0.224515408956 -1162.51496623165 -0.008914251965 -1162.60619411254 -0.091227880894 -1162.61596338153 -0.009769268989 -1162.61750918401 -0.001545802475 -1162.61781099952 -0.000301815518 -1162.61788024728 -0.000069247753 -1162.61799501202 -0.000114764742 -1162.61799360976 0.000001402254 -1162.61799552603 -0.000001916271 -1162.61799551733 0.000000008707 -1162.61799561496 -0.000000097635 -1162.61799562207 -0.000000007102 -1162.61799562233 -0.000000000269 -1162.61799562237 -0.000000000032 -1162.61799562239 -0.000000000025 -1162.61799562 18 1.157614359763e+03 -5.664700778752e+03 1.872981438091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728683. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.38D+03 2.90D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.34D+02 3.19D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.38D+00 9.02D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 8.76D-04 2.06D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.25D-07 4.07D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 16 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.96D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.26D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.855 3.597 260.433 1.393 9.862 111.205 739.068 -2.043 514.878 17.589 29.739 212.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3409S 2018-04-15T22:39:07.000+02:00 -88.12760 -14.06053 -14.04199 -9.95221 -9.95167 -9.95141 -9.94159 -9.92652 -9.92524 -9.91716 -9.90742 -9.90692 -9.90468 -9.90359 -9.90329 -9.90278 -9.90263 -9.89907 -9.89905 -9.89899 -7.72894 -5.75076 -5.74591 -5.74084 -0.94590 -0.82144 -0.80089 -0.77363 -0.75200 -0.69605 -0.68464 -0.67494 -0.67430 -0.66851 -0.65212 -0.59557 -0.56180 -0.55284 -0.53546 -0.53314 -0.51591 -0.51069 -0.48822 -0.47921 -0.46305 -0.43609 -0.42200 -0.40323 -0.39489 -0.39266 -0.38937 -0.38389 -0.37768 -0.37314 -0.36935 -0.36826 -0.36303 -0.34295 -0.32869 -0.31863 -0.31737 -0.31248 -0.30621 -0.30268 -0.29581 -0.26497 -0.24257 -0.23724 -0.22584 -0.22523 -0.22235 -0.22095 -0.16968 -0.08607 -0.05975 -0.03603 -0.03330 -0.02019 -0.01419 -0.00154 0.01903 0.05584 0.06461 0.09681 0.10481 0.10699 0.10771 0.11429 0.12154 0.12996 0.13402 0.13517 0.14012 0.14443 0.14803 0.15265 0.15817 0.16125 0.18163 0.18920 0.19545 0.21512 0.21722 0.22085 0.22672 0.22863 0.24086 0.25476 0.26062 0.27256 0.27358 0.27935 0.28351 0.28750 0.29038 0.29576 0.29923 0.30773 0.32543 0.32756 0.33203 0.33630 0.34100 0.34201 0.35335 0.35485 0.35866 0.36055 0.36625 0.37350 0.37621 0.37921 0.38625 0.38992 0.39264 0.39869 0.40190 0.40694 0.40791 0.41101 0.41655 0.42093 0.43005 0.43576 0.44068 0.44530 0.45523 0.46899 0.47124 0.47496 0.48237 0.48629 0.49680 0.50745 0.53829 0.54773 0.55187 0.57742 0.58968 0.59243 0.60362 0.61085 0.62050 0.62284 0.63084 0.63548 0.64028 0.64827 0.65701 0.67109 0.67620 0.70190 0.71976 0.72862 0.74793 0.76647 0.80752 0.84028 0.85414 0.87421 0.89151 0.89425 0.90945 0.91803 0.93223 0.94283 0.95085 0.96123 0.97791 1.00042 1.00666 1.02947 1.05556 1.07308 1.09061 1.11486 1.12725 1.13683 1.16356 1.17747 1.19364 1.19900 1.22374 1.27181 1.27287 1.31228 1.33618 1.36535 1.44698 1.48487 1.49827 1.54073 5.09834 5.11759 5.22566 7.43981 22.27640 22.29215 22.41037 22.48761 22.54070 22.55686 22.55951 22.56138 22.60107 22.63416 22.64060 22.67306 22.68832 22.70012 22.73362 22.77034 22.78410 31.48078 31.55866 191.70001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N C C 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 H H 0.267298 -0.022951 -0.445906 0.062112 0.322756 -0.290495 -0.367375 -0.379936 0.467501 -0.281833 -0.231366 -0.230411 -0.245156 -0.140013 -0.421641 -0.367757 -0.512516 -0.191190 -0.192250 -0.265720 0.250754 0.258733 0.287865 0.311170 0.224582 0.224991 0.227814 0.249100 0.220599 0.269732 0.267169 0.223143 0.223738 0.227460 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 N N C C C C C C C C C C C C C C C C C 0.267298 -0.022951 -0.134736 0.062112 0.322756 -0.290495 -0.116620 -0.121203 0.467501 0.006031 -0.006784 -0.005419 -0.017341 0.109086 -0.201042 -0.098025 -0.245347 0.031952 0.031488 -0.038260 0.00000 -4.96920154e-02 9.75849359e-01 1.73143724e-01 3.73855101e+02 3.59694101e+00 2.60433203e+02 1.39287023e+00 9.86189922e+00 1.11205186e+02 0.0010 0.0011 0.0022 3.2777 5.0481 6.7053 26.4840 41.5328 47.5330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4770 41.4851 47.5122 53.4173 59.7993 76.3138 117.2112 169.8208 198.5348 222.7474 240.3693 270.1930 296.9025 328.3778 406.9584 408.5358 435.1904 451.7594 474.4410 507.1910 534.9050 561.3915 593.5559 613.7421 615.4231 625.7728 642.0058 665.8943 684.5290 695.1601 699.8533 702.4679 708.6479 760.4301 776.7629 812.3320 831.6248 832.3978 849.6381 854.8641 900.0965 915.9954 928.8425 932.4049 966.3058 981.7224 983.4905 987.4495 988.4384 997.1048 1013.8637 1020.5327 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