Gaussian 16 GINC-SGE69 SINDYJUL Title Card Required ES64L-G16RevC.01 3-Jul-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 38 38 79 79 570 (5D, 7F) 6-311+G(d) 37 37 C2V[C2(CC),SGV(C22H14)] C2V[C2(CC),SGV(C22H14)] RM062X 6-311+G(d) FTS #pm062x 6-311+g(d) opt=(ReadFC,ts,noeigentest,maxcycles=200,VeryTight)freq guess=read iop(1/152=200) geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:5,19,4,18,6,20,3,17,8,14,9,13,24,22,7,15,23,2,16,10,12,1,21,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s5;s6;s8;s9;s13;s14;s17;s18;s19;s20;s22;s24;/rC:0,2.183,-.5631;0,3.6127,-.4655;0,4.4762,-1.5795;0,5.8437,-1.4119;0,6.41,-.124;0,5.5872,.9789;0,4.1838,.8358;0,3.3276,1.9854;0,1.9623,1.898;0,1.3534,.6217;0,0,.1927;0,-1.3534,.6217;0,-1.9623,1.898;0,-3.3276,1.9854;0,-4.1838,.8358;0,-3.6127,-.4655;0,-4.4762,-1.5795;0,-5.8437,-1.4119;0,-6.41,-.124;0,-5.5872,.9789;0,-2.183,-.5631;0,-1.3369,-1.6869;0,0,-1.2206;0,1.3369,-1.6869;0,4.0566,-2.5797;0,6.4909,-2.2821;0,7.487,-.0048;0,6.011,1.9786;0,3.8005,2.9634;0,1.356,2.7964;0,-1.356,2.7964;0,-3.8005,2.9634;0,-4.0566,-2.5797;0,-6.4909,-2.2821;0,-7.487,-.0048;0,-6.011,1.9786;0,-1.6567,-2.7217;0,1.6567,-2.7217; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Dinaphtho_pentalene_Mol1_H_TS/Dinaphtho_pentalene_Mol1_H_TS.log chk=Dinaphtho_pentalene_Mol1_H_TS nproc=32 mem=100gb #p m062x 6-311+g(d) opt=(ReadFC,ts,noeigentest,maxcycles=200,VeryTight 1/5=1,6=200,7=1,10=3,11=1,18=20,26=3,29=7,38=1,152=200/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=11,11=2,14=-4,25=1,30=1,71=1,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,6=200,7=1,11=1,18=20,26=3,152=200/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=11,11=2,14=-2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=200,7=1,11=1,18=20,26=3,152=200/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Dinaphtho_pentalene_Mol1_H_TS.chk" Berny optimization. 0.10000e-02 0.10000e-05 F 232 68 76 218 A1 A2 B1 B2 219 68 76 207 A1 A2 B1 B2 934 594 1716.8349963685 20 3.61e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.24D-06 NBF= 219 68 76 207 NBsUse= 555 1.00D-06 EigRej= 9.42D-07 NBFU= 212 68 76 199 Berny optimization. saddle point Step number 1 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. -0.76343 0.00199 0.00929 0.00950 0.01209 0.01221 0.01265 0.01382 0.01498 0.01506 0.01514 0.01531 0.01712 0.01724 0.01845 0.01852 0.01909 0.01928 0.02123 0.02124 0.02148 0.02199 0.02234 0.02317 0.02364 0.02414 0.02417 0.02579 0.02605 0.02702 0.02713 0.02860 0.02862 0.03274 0.03296 0.04062 0.10072 0.10173 0.11022 0.11079 0.11144 0.11366 0.11788 0.11812 0.12217 0.12231 0.12379 0.12381 0.12615 0.12625 0.14539 0.16138 0.16966 0.17802 0.18169 0.18644 0.18676 0.19299 0.19308 0.19782 0.19934 0.19939 0.20014 0.20375 0.22172 0.23037 0.24545 0.27093 0.27384 0.28808 0.30591 0.31338 0.32141 0.33678 0.35537 0.35749 0.36181 0.36187 0.36257 0.36313 0.36380 0.36423 0.36454 0.36579 0.36666 0.36680 0.36696 0.37167 0.37198 0.37429 0.38496 0.39046 0.39960 0.40464 0.40650 0.41127 0.42218 0.42452 0.44278 0.44769 0.44813 0.47397 0.49292 0.49312 0.51290 0.51464 0.52167 0.52241 0.000000000e+00 0.00000000e+00 Linear search 1 2 0.00000103 0.00000000 0.00000000 0.00000000 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 R37 R38 R39 R40 R41 R42 R43 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 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2.07989 2.10054 2.10276 2.08556 1.87474 2.32288 2.52773 1.87773 1.87773 2.32288 1.87474 2.08556 2.07989 2.10276 2.10054 2.14698 2.08507 2.05113 2.08795 2.10928 2.08595 2.06866 2.05252 2.16200 2.10827 2.08497 2.08995 2.10697 2.08839 2.08782 2.08639 2.09525 2.10154 2.11012 2.07338 2.09969 2.11347 1.88532 2.28439 1.88063 2.19645 2.20610 1.90636 1.90636 2.47047 1.88063 2.19645 2.20610 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000004 0.000001 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -6.946891e-12 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 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 2 10 24 3 7 4 25 5 26 6 27 7 28 8 9 29 10 30 11 12 23 13 21 14 31 15 32 16 20 17 21 18 33 19 34 20 35 36 22 23 37 24 38 1.4331 1.4463 1.4067 1.4095 1.421 1.3777 1.0847 1.4069 1.0845 1.376 1.0836 1.4107 1.0858 1.4334 1.3681 1.0863 1.4142 1.0839 1.4198 1.4198 1.4133 1.4142 1.4463 1.3681 1.0839 1.4334 1.0863 1.421 1.4107 1.4095 1.4331 1.3777 1.0847 1.4069 1.0845 1.376 1.0836 1.0858 1.4067 1.4158 1.0831 1.4158 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 10 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 9 8 8 10 1 1 9 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 12 12 16 21 21 23 11 11 22 1 1 23 1 1 1 2 2 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 21 21 21 22 22 22 23 23 23 24 24 24 10 24 24 3 7 7 4 25 25 5 26 26 6 27 27 7 28 28 6 8 8 9 29 29 10 30 30 9 11 11 12 23 23 13 21 21 14 31 31 15 32 32 16 20 20 17 21 21 18 33 33 19 34 34 20 35 35 19 36 36 16 22 22 23 37 37 22 24 24 23 38 38 121.0932 130.8859 108.0209 123.8736 117.6006 118.5258 120.795 119.4599 119.7451 120.7206 119.6561 119.6233 119.5415 120.0492 120.4094 120.9008 120.3033 118.7959 119.5164 119.6308 120.8527 123.0128 117.5213 119.4659 119.1687 120.3519 120.4794 119.4938 107.4147 133.0915 144.8285 107.5857 107.5857 133.0915 107.4147 119.4938 119.1687 120.4794 120.3519 123.0128 119.4659 117.5213 119.6308 120.8527 119.5164 118.5258 117.6006 123.8736 120.795 119.4599 119.7451 120.7206 119.6561 119.6233 119.5415 120.0492 120.4094 120.9008 118.7959 120.3033 121.0932 108.0209 130.8859 107.7523 125.8472 126.4005 109.2264 109.2264 141.5473 107.7523 125.8472 126.4005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 24 24 2 2 24 24 2 2 10 10 1 1 7 7 1 1 3 3 2 2 25 25 3 3 26 26 4 4 27 27 5 5 28 28 2 2 6 6 7 7 29 29 8 8 30 30 1 1 9 9 10 10 23 23 10 10 12 12 11 11 21 21 11 11 13 13 12 12 31 31 13 13 32 32 14 14 20 20 14 14 16 16 15 15 21 21 15 15 17 17 16 16 33 33 17 17 34 34 18 18 35 35 12 12 16 16 21 21 37 37 11 11 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 10 10 10 10 24 24 24 24 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 23 23 23 23 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 3 7 3 7 9 11 9 11 23 38 23 38 4 25 4 25 6 8 6 8 5 26 5 26 6 27 6 27 7 28 7 28 2 8 2 8 9 29 9 29 10 30 10 30 1 11 1 11 12 23 12 23 13 21 13 21 22 24 22 24 14 31 14 31 16 22 16 22 15 32 15 32 16 20 16 20 17 21 17 21 19 36 19 36 18 33 18 33 12 22 12 22 19 34 19 34 20 35 20 35 15 36 15 36 23 37 23 37 11 24 11 24 1 38 1 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.433059 0.000000 2.508358 1.409473 0.000000 3.757809 2.423417 1.377693 0.000000 4.249739 2.818029 2.420302 1.406926 0.000000 3.737182 2.446389 2.789178 2.404520 1.375968 0.000000 2.441297 1.421024 2.432880 2.794180 2.424299 1.410740 0.000000 2.793752 2.467389 3.745329 4.227559 3.735029 2.473625 1.433386 0.000000 2.470981 2.882659 4.290957 5.101009 4.885684 3.739580 2.462314 1.368070 0.000000 1.446347 2.507268 3.820598 4.929309 5.111265 4.248862 2.838443 2.399438 1.414158 0.000000 2.310146 3.672197 4.814275 6.059999 6.417811 5.642267 4.232896 3.779789 2.599772 1.419757 0.000000 3.729597 5.083737 6.231343 7.478884 7.799124 6.949816 5.541306 4.875631 3.552919 2.706812 1.419757 0.000000 4.820890 6.055364 7.317649 8.478780 8.613034 7.605305 6.237219 5.290685 3.924688 3.552919 2.599772 1.414158 0.000000 6.071400 7.360382 8.579531 9.780323 9.963459 8.971477 7.598845 6.655238 5.290685 4.875631 3.779789 2.399438 1.368070 0.000000 6.518637 7.904339 8.990492 10.276287 10.637140 9.772031 8.367522 7.598845 6.237219 5.541306 4.232896 2.838443 2.462314 1.433386 0.000000 5.796563 7.225468 8.165319 9.503680 10.028544 9.312648 7.904339 7.360382 6.055364 5.083737 3.672197 2.507268 2.882659 2.467389 1.421024 0.000000 6.736355 8.165319 8.952476 10.321301 10.983100 10.383567 8.990492 8.579531 7.317649 6.231343 4.814275 3.820598 4.290957 3.745329 2.432880 1.409473 0.000000 8.071461 9.503680 10.321301 11.687406 12.321195 11.678270 10.276287 9.780323 8.478780 7.478884 6.059999 4.929309 5.101009 4.227559 2.794180 2.423417 1.377693 0.000000 8.604214 10.028544 10.983100 12.321195 12.819988 12.047802 10.637140 9.963459 8.613034 7.799124 6.417811 5.111265 4.885684 3.735029 2.424299 2.818029 2.420302 1.406926 0.000000 7.921760 9.312648 10.383567 11.678270 12.047802 11.174444 9.772031 8.971477 7.605305 6.949816 5.642267 4.248862 3.739580 2.473625 1.410740 2.446389 2.789178 2.404520 1.375968 0.000000 4.366012 5.796563 6.736355 8.071461 8.604214 7.921760 6.518637 6.071400 4.820890 3.729597 2.310146 1.446347 2.470981 2.793752 2.441297 1.433059 2.508358 3.757809 4.249739 3.737182 0.000000 3.694891 5.098061 5.814080 7.185816 7.902928 7.419513 6.069673 5.936568 4.871956 3.544967 2.306506 2.308589 3.639027 4.177168 3.803773 2.582922 3.141225 4.515234 5.308434 5.017177 1.406703 0.000000 2.279881 3.690819 4.490596 5.846832 6.503132 6.004589 4.661838 4.620794 3.684656 2.285996 1.413345 2.285996 3.684656 4.620794 4.661838 3.690819 4.490596 5.846832 6.503132 6.004589 2.279881 1.415817 0.000000 1.406703 2.582922 3.141225 4.515234 5.308434 5.017177 3.803773 4.177168 3.639027 2.308589 2.306506 3.544967 4.871956 5.936568 6.069673 5.098061 5.814080 7.185816 7.902928 7.419513 3.694891 2.673700 1.415817 0.000000 2.752647 2.160349 1.084726 2.134844 3.401352 3.873843 3.417869 4.622957 4.943264 4.190000 4.913487 6.286256 7.501843 8.681419 8.920159 7.955426 8.591269 9.968945 10.750831 10.279455 6.557394 5.466855 4.278214 2.862557 0.000000 4.638205 3.403527 2.133688 1.084471 2.159602 3.383866 3.878647 5.312028 6.162861 5.901328 6.946695 8.364516 9.430303 10.705840 11.120697 10.265671 10.989650 12.365288 13.080182 12.510620 8.842619 7.850374 6.577139 5.188331 2.452460 0.000000 5.333330 3.901589 3.397713 2.163441 1.083610 2.139375 3.408539 4.611022 5.843177 6.165531 7.489634 8.862603 9.639047 10.996247 11.701022 11.109320 12.066456 13.404790 13.897535 13.111206 9.686141 8.982777 7.585112 6.376060 4.289306 2.485590 0.000000 4.594954 3.424166 3.874915 3.394582 2.140055 1.085767 2.155162 2.683381 4.049449 4.851216 6.270671 7.488360 7.973742 9.338612 10.258602 9.929217 11.074361 12.330003 12.597678 11.641214 8.579145 8.211346 6.809328 5.939952 4.959598 4.287561 2.472320 0.000000 3.879754 3.434000 4.592842 4.828872 4.042458 2.670337 2.161870 1.086313 2.124567 3.387015 4.703224 5.660933 5.860467 7.194865 8.262847 8.167781 9.441470 10.590240 10.667020 9.595149 6.945376 6.929435 5.652412 5.262552 5.549038 5.895197 4.732956 2.419984 0.000000 3.459817 3.966436 5.374383 6.152168 5.837063 4.605044 3.440963 2.131894 1.083877 2.174756 2.935656 3.474264 3.437827 4.753331 5.876493 5.943760 7.291321 8.339409 8.296956 7.177175 4.879659 5.229852 4.239752 4.483325 6.016310 7.222058 6.740627 4.726276 2.450149 0.000000 4.879659 5.943760 7.291321 8.339409 8.296956 7.177175 5.876493 4.753331 3.437827 3.474264 2.935656 2.174756 1.083877 2.131894 3.440963 3.966436 5.374383 6.152168 5.837063 4.605044 3.459817 4.483325 4.239752 5.229852 7.628841 9.346940 9.276105 7.412262 5.159183 2.712028 0.000000 6.945376 8.167781 9.441470 10.590240 10.667020 9.595149 8.262847 7.194865 5.860467 5.660933 4.703224 3.387015 2.124567 1.086313 2.161870 3.434000 4.592842 4.828872 4.042458 2.670337 3.879754 5.262552 5.652412 6.929435 9.615598 11.551086 11.671233 9.860760 7.600932 5.159183 2.450149 0.000000 6.557394 7.955426 8.591269 9.968945 10.750831 10.279455 8.920159 8.681419 7.501843 6.286256 4.913487 4.190000 4.943264 4.622957 3.417869 2.160349 1.084726 2.134844 3.401352 3.873843 2.752647 2.862557 4.278214 5.466855 8.113204 10.551732 11.827330 11.051444 9.615598 7.628841 6.016310 5.549038 0.000000 8.842619 10.265671 10.989650 12.365288 13.080182 12.510620 11.120697 10.705840 9.430303 8.364516 6.946695 5.901328 6.162861 5.312028 3.878647 3.403527 2.133688 1.084471 2.159602 3.383866 4.638205 5.188331 6.577139 7.850374 10.551732 12.981860 14.162249 13.207985 11.551086 9.346940 7.222058 5.895197 2.452460 0.000000 9.686141 11.109320 12.066456 13.404790 13.897535 13.111206 11.701022 10.996247 9.639047 8.862603 7.489634 6.165531 5.843177 4.611022 3.408539 3.901589 3.397713 2.163441 1.083610 2.139375 5.333330 6.376060 7.585112 8.982777 11.827330 14.162249 14.974060 13.642956 11.671233 9.276105 6.740627 4.732956 4.289306 2.485590 0.000000 8.579145 9.929217 11.074361 12.330003 12.597678 11.641214 10.258602 9.338612 7.973742 7.488360 6.270671 4.851216 4.049449 2.683381 2.155162 3.424166 3.874915 3.394582 2.140055 1.085767 4.594954 5.939952 6.809328 8.211346 11.051444 13.207985 13.642956 12.021982 9.860760 7.412262 4.726276 2.419984 4.959598 4.287561 2.472320 0.000000 4.404848 5.732130 6.238378 7.613888 8.474634 8.134410 6.838599 6.855658 5.868473 4.498744 3.352369 3.357095 4.629808 4.994891 4.363706 2.986106 3.042153 4.387122 5.416857 5.398501 2.221839 1.083134 2.235571 3.167345 5.715040 8.159458 9.538817 8.993647 7.880412 6.286968 5.526308 6.075883 2.404125 4.854208 6.432321 6.407237 0.000000 2.221839 2.986106 3.042153 4.387122 5.416857 5.398501 4.363706 4.994891 4.629808 3.357095 3.352369 4.498744 5.868473 6.855658 6.838599 5.732130 6.238378 7.613888 8.474634 8.134410 4.404848 3.167345 2.235571 1.083134 2.404125 4.854208 6.432321 6.407237 6.075883 5.526308 6.286968 7.880412 5.715040 8.159458 9.538817 8.993647 3.313348 0.000000 C24H14 C2V 4 C2V 4 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 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0.9760000 0.1082003 0.0974022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 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0.000000 1.433059 0.000000 2.508358 1.409473 0.000000 3.757809 2.423417 1.377693 0.000000 4.249739 2.818029 2.420302 1.406926 0.000000 3.737182 2.446389 2.789178 2.404520 1.375968 0.000000 2.441297 1.421024 2.432880 2.794180 2.424299 1.410740 0.000000 2.793752 2.467389 3.745329 4.227559 3.735029 2.473625 1.433386 0.000000 2.470981 2.882659 4.290957 5.101009 4.885684 3.739580 2.462314 1.368070 0.000000 1.446347 2.507268 3.820598 4.929309 5.111265 4.248862 2.838443 2.399438 1.414158 0.000000 2.310146 3.672197 4.814275 6.059999 6.417811 5.642267 4.232896 3.779789 2.599772 1.419757 0.000000 3.729597 5.083737 6.231343 7.478884 7.799124 6.949816 5.541306 4.875631 3.552919 2.706812 1.419757 0.000000 4.820890 6.055364 7.317649 8.478780 8.613034 7.605305 6.237219 5.290685 3.924688 3.552919 2.599772 1.414158 0.000000 6.071400 7.360382 8.579531 9.780323 9.963459 8.971477 7.598845 6.655238 5.290685 4.875631 3.779789 2.399438 1.368070 0.000000 6.518637 7.904339 8.990492 10.276287 10.637140 9.772031 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13.642956 12.021982 9.860760 7.412262 4.726276 2.419984 4.959598 4.287561 2.472320 0.000000 4.404848 5.732130 6.238378 7.613888 8.474634 8.134410 6.838599 6.855658 5.868473 4.498744 3.352369 3.357095 4.629808 4.994891 4.363706 2.986106 3.042153 4.387122 5.416857 5.398501 2.221839 1.083134 2.235571 3.167345 5.715040 8.159458 9.538817 8.993647 7.880412 6.286968 5.526308 6.075883 2.404125 4.854208 6.432321 6.407237 0.000000 2.221839 2.986106 3.042153 4.387122 5.416857 5.398501 4.363706 4.994891 4.629808 3.357095 3.352369 4.498744 5.868473 6.855658 6.838599 5.732130 6.238378 7.613888 8.474634 8.134410 4.404848 3.167345 2.235571 1.083134 2.404125 4.854208 6.432321 6.407237 6.075883 5.526308 6.286968 7.880412 5.715040 8.159458 9.538817 8.993647 3.313348 0.000000 C24H14 C2V 4 C2V 4 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:5,19,4,18,6,20,3,17,8,14,9,13,24,22,7,15,23,2,16,10,12,1,21,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s5;s6;s8;s9;s13;s14;s17;s18;s19;s20;s22;s24;/rC:0,2.183,.5631;0,3.6127,.4655;0,4.4762,1.5795;0,5.8437,1.4119;0,6.41,.124;0,5.5872,-.9789;0,4.1838,-.8358;0,3.3276,-1.9854;0,1.9623,-1.898;0,1.3534,-.6217;0,0,-.1927;0,-1.3534,-.6217;0,-1.9623,-1.898;0,-3.3276,-1.9854;0,-4.1838,-.8358;0,-3.6127,.4655;0,-4.4762,1.5795;0,-5.8437,1.4119;0,-6.41,.124;0,-5.5872,-.9789;0,-2.183,.5631;0,-1.3369,1.6869;0,0,1.2206;0,1.3369,1.6869;0,4.0566,2.5797;0,6.4909,2.2821;0,7.487,.0048;0,6.011,-1.9786;0,3.8005,-2.9634;0,1.356,-2.7964;0,-1.356,-2.7964;0,-3.8005,-2.9634;0,-4.0566,2.5797;0,-6.4909,2.2821;0,-7.487,.0048;0,-6.011,-1.9786;0,-1.6567,2.7217;0,1.6567,2.7217; 0.9760000 0.1082003 0.0974022 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 587 587 587 587 587 MxSgAt= 38 MxSgA2= 38. 1 (A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B1)|(A2)|(A2)|(B1)|(B1) (A2)|(B1)|(A2)|(A2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A2)|(B1)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(B1)|(B2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(A2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A2)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(B1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A2)|(B1)|(B1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A2)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(A2)|(B1)|(A2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1) Closed 1 1 1 -922.770188321451 -922.770188321 1 9.190701001566e+02 -5.574075816801e+03 2.015400531954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421037596 LenY= 13420684166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT520.400S Thu Jul 3 14:44:44 2025 -10.57594 -10.57594 -10.57066 -10.57066 -10.56521 -10.56521 -10.56272 -10.56271 -10.55538 -10.55538 -10.55254 -10.55254 -10.55144 -10.55144 -10.55101 -10.55101 -10.54735 -10.54735 -10.54462 -10.54462 -10.54436 -10.54436 -10.53021 -10.51581 -1.01588 -0.99214 -0.97272 -0.94167 -0.91924 -0.90228 -0.86964 -0.85377 -0.85091 -0.84234 -0.80601 -0.77705 -0.76689 -0.71593 -0.71460 -0.70857 -0.68461 -0.66509 -0.65697 -0.61694 -0.61681 -0.60244 -0.58588 -0.57476 -0.56514 -0.54409 -0.53247 -0.53035 -0.51512 -0.50262 -0.49894 -0.49590 -0.49453 -0.48714 -0.48523 -0.47298 -0.46038 -0.45428 -0.44923 -0.44497 -0.44444 -0.41306 -0.40438 -0.40326 -0.39839 -0.39612 -0.38730 -0.38578 -0.36528 -0.33653 -0.31970 -0.30413 -0.29302 -0.24971 -0.21757 -0.10969 -0.01242 -0.00762 0.00750 0.00841 0.01055 0.01342 0.02108 0.02156 0.02306 0.03444 0.03564 0.04866 0.04934 0.05008 0.05440 0.05447 0.05641 0.06445 0.06733 0.06905 0.07277 0.07336 0.08215 0.08940 0.09029 0.09632 0.09684 0.10029 0.10279 0.10470 0.11241 0.11615 0.11824 0.11831 0.12331 0.12572 0.13285 0.13958 0.14185 0.14335 0.14606 0.14893 0.15805 0.16258 0.16316 0.16423 0.16452 0.17056 0.17103 0.17472 0.17957 0.18278 0.18370 0.18391 0.18904 0.18968 0.19219 0.19500 0.19956 0.20356 0.20581 0.20723 0.20896 0.21073 0.21141 0.21256 0.21795 0.22113 0.22404 0.22965 0.23072 0.23520 0.23794 0.24035 0.24060 0.24217 0.25384 0.25687 0.26176 0.26237 0.26523 0.26721 0.26842 0.27022 0.27262 0.27342 0.27391 0.27919 0.28373 0.28484 0.28628 0.29124 0.29499 0.29813 0.30327 0.30329 0.30869 0.31264 0.31411 0.31658 0.32583 0.33560 0.34040 0.34160 0.34757 0.34766 0.35270 0.36109 0.36399 0.37127 0.37186 0.37406 0.38407 0.39169 0.39785 0.39983 0.43052 0.43288 0.43344 0.44279 0.45669 0.46336 0.46588 0.47589 0.50363 0.50709 0.51241 0.51618 0.52710 0.53703 0.53890 0.54408 0.54951 0.55450 0.55994 0.56502 0.57687 0.57995 0.58205 0.58282 0.58309 0.58403 0.58711 0.59339 0.59764 0.60587 0.61367 0.61470 0.61610 0.62626 0.62695 0.63339 0.63558 0.63689 0.63984 0.64148 0.64240 0.64850 0.66075 0.66281 0.67297 0.67510 0.68232 0.68566 0.68594 0.68765 0.68885 0.69199 0.70257 0.71095 0.71265 0.72400 0.73435 0.73891 0.74015 0.74662 0.75294 0.75301 0.75390 0.75799 0.76296 0.77085 0.78252 0.78768 0.78950 0.79294 0.79982 0.81316 0.81822 0.82328 0.82799 0.83639 0.84009 0.84956 0.85455 0.86312 0.86418 0.87827 0.87832 0.88796 0.88844 0.90213 0.91376 0.92533 0.92813 0.93144 0.93667 0.94225 0.94627 0.95663 0.96351 0.97072 0.98119 0.98768 0.99414 0.99449 0.99453 0.99697 1.00464 1.01350 1.02513 1.02615 1.03182 1.03643 1.03852 1.05451 1.06709 1.07510 1.08025 1.09574 1.10270 1.10523 1.11267 1.12556 1.13129 1.13554 1.15337 1.15677 1.16005 1.16009 1.16224 1.17514 1.18747 1.19152 1.20379 1.21658 1.22583 1.22862 1.23322 1.24715 1.25283 1.25382 1.27454 1.27981 1.28371 1.28913 1.29052 1.30633 1.36419 1.37733 1.38464 1.39215 1.39955 1.42163 1.43424 1.45969 1.46449 1.52561 1.52723 1.53343 1.53692 1.54298 1.54803 1.56129 1.56350 1.57939 1.58921 1.59934 1.61007 1.62625 1.62747 1.66755 1.67529 1.69048 1.69172 1.69436 1.71871 1.72775 1.74866 1.76775 1.77121 1.78322 1.78343 1.78881 1.79792 1.81468 1.83277 1.85126 1.86153 1.86468 1.86822 1.87410 1.87471 1.88394 1.89655 1.89850 1.91822 1.92534 1.94384 1.94391 1.95059 1.96282 1.97060 1.97079 1.97454 1.98004 1.98624 2.01003 2.02018 2.02075 2.02512 2.02846 2.03731 2.04468 2.07353 2.08385 2.09633 2.09752 2.10488 2.13182 2.19468 2.20289 2.22148 2.23548 2.24949 2.26971 2.27030 2.30637 2.31695 2.32822 2.35427 2.36151 2.36430 2.36980 2.38127 2.40345 2.40591 2.41545 2.42233 2.43715 2.44273 2.45464 2.45947 2.46579 2.49634 2.49905 2.50080 2.52293 2.54450 2.57991 2.58230 2.64234 2.64675 2.65952 2.66612 2.68440 2.70045 2.72620 2.74621 2.75647 2.77659 2.78895 2.79724 2.81529 2.81835 2.82344 2.84441 2.86780 2.89469 2.89762 2.90429 2.93408 2.93854 2.93876 2.95860 2.95999 2.96030 2.96930 3.00778 3.01674 3.04780 3.07604 3.07681 3.11733 3.11877 3.13054 3.14431 3.14879 3.16968 3.24332 3.26109 3.28750 3.29192 3.30535 3.32318 3.33496 3.34394 3.34990 3.35598 3.37720 3.38906 3.39322 3.40176 3.40533 3.41291 3.41312 3.42833 3.43472 3.44488 3.47532 3.49012 3.50985 3.52691 3.53341 3.55297 3.57799 3.60242 3.63800 3.65181 3.68840 3.71423 3.71597 3.72780 3.79424 3.85103 3.85930 3.94614 3.95035 4.05740 4.07698 4.08771 4.16442 4.27301 4.44642 4.62437 4.69763 4.71126 4.79860 4.81832 4.82748 4.83715 23.33713 23.46200 23.64878 23.73594 23.79722 23.87901 23.93764 23.94338 23.99632 24.01279 24.01884 24.03371 24.08434 24.09056 24.11548 24.12954 24.14474 24.14726 24.18519 24.21027 24.21120 24.22415 24.22458 24.26198 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C 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 0.386853 0.545014 -0.270956 -0.940824 -0.630005 -0.220641 0.589458 -0.651247 -0.719574 0.432583 -0.184863 0.432583 -0.719574 -0.651247 0.589458 0.545014 -0.270956 -0.940824 -0.630005 -0.220641 0.386853 -0.272686 0.038297 -0.272686 0.258907 0.248091 0.247096 0.259382 0.263001 0.268440 0.268440 0.263001 0.258907 0.248091 0.247096 0.259382 0.280391 0.280391 0.00000 1-A1. 1.42316660e-16 7.69162511e-13 -3.17861962e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0808 0.0808 -150.3989 -117.4881 -116.0695 0.0000 0.0000 0.0000 -22.4134 10.4974 11.9160 0.0000 0.0000 0.0000 0.0000 0.0000 0.5460 0.0000 0.0000 -0.1998 0.0000 0.0000 -4.5593 0.0000 -178.2344 -11449.5714 -1438.5068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2454.8480 -336.1257 -2115.8520 0.0000 0.0000 0.0000 (A2)|(B1)|(A2)|(A2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A2)|(B1)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(B1)|(B2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(A2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A2)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(B1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A2)|(B1)|(B1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A2)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(A2)|(B1)|(A2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1) (A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B1)|(A2)|(A2)|(B1)|(B1) 0 1-A1 -922.7701883 3.502E-9 2.679E-7 -16.6638072,7.8045411,8.8592661,0.,0.,0. C02V [C2(C1C1),SGV(C22H14)] 0. 0. 0.0317862 0.000000000 -0.000000106 -0.000000330 0.000000000 0.000000075 0.000000028 0.000000000 0.000000636 0.000000188 0.000000000 -0.000000476 -0.000000273 0.000000000 -0.000000443 -0.000000720 0.000000000 -0.000000156 0.000000472 0.000000000 -0.000000140 0.000000117 0.000000000 -0.000000038 0.000000567 0.000000000 0.000000178 0.000000573 0.000000000 -0.000000263 0.000000400 0.000000000 0.000000000 0.000000068 0.000000000 0.000000263 0.000000400 0.000000000 -0.000000178 0.000000573 0.000000000 0.000000038 0.000000567 0.000000000 0.000000140 0.000000117 0.000000000 -0.000000075 0.000000028 0.000000000 -0.000000636 0.000000188 0.000000000 0.000000476 -0.000000273 0.000000000 0.000000443 -0.000000720 0.000000000 0.000000156 0.000000472 0.000000000 0.000000106 -0.000000330 0.000000000 0.000000309 -0.000000231 0.000000000 0.000000000 -0.000000504 0.000000000 -0.000000309 -0.000000231 0.000000000 0.000000084 0.000000018 0.000000000 -0.000000064 0.000000211 0.000000000 0.000000584 0.000000137 0.000000000 -0.000000068 -0.000000083 0.000000000 -0.000000270 -0.000000587 0.000000000 0.000000265 -0.000000339 0.000000000 -0.000000265 -0.000000339 0.000000000 0.000000270 -0.000000587 0.000000000 -0.000000084 0.000000018 0.000000000 0.000000064 0.000000211 0.000000000 -0.000000584 0.000000137 0.000000000 0.000000068 -0.000000083 0.000000000 0.000000029 0.000000071 0.000000000 -0.000000029 0.000000071 288.2567999999998 AuxInfo=1/0/N:5,19,4,18,6,20,3,17,8,14,9,13,24,22,7,15,23,2,16,10,12,1,21,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s5;s6;s8;s9;s13;s14;s17;s18;s19;s20;s22;s24;/rC:0,2.183,-.5631;0,3.6127,-.4655;0,4.4762,-1.5795;0,5.8437,-1.4119;0,6.41,-.124;0,5.5872,.9789;0,4.1838,.8358;0,3.3276,1.9854;0,1.9623,1.898;0,1.3534,.6217;0,0,.1927;0,-1.3534,.6217;0,-1.9623,1.898;0,-3.3276,1.9854;0,-4.1838,.8358;0,-3.6127,-.4655;0,-4.4762,-1.5795;0,-5.8437,-1.4119;0,-6.41,-.124;0,-5.5872,.9789;0,-2.183,-.5631;0,-1.3368,-1.6869;0,0,-1.2206;0,1.3368,-1.6869;0,4.0566,-2.5797;0,6.4909,-2.2821;0,7.487,-.0048;0,6.011,1.9786;0,3.8005,2.9634;0,1.356,2.7964;0,-1.356,2.7964;0,-3.8005,2.9634;0,-4.0566,-2.5797;0,-6.4909,-2.2821;0,-7.487,-.0048;0,-6.011,1.9786;0,-1.6567,-2.7217;0,1.6567,-2.7217; Gaussian 16 GINC-SGE69 SINDYJUL Title Card Required ES64L-G16RevC.01 37 C2V[C2(CC),SGV(C22H14)] RM062X 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM062X/6-311+G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:5,19,4,18,6,20,3,17,8,14,9,13,24,22,7,15,23,2,16,10,12,1,21,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s5;s6;s8;s9;s13;s14;s17;s18;s19;s20;s22;s24;/rC:0,2.183,-.5631;0,3.6127,-.4655;0,4.4762,-1.5795;0,5.8437,-1.4119;0,6.41,-.124;0,5.5872,.9789;0,4.1838,.8358;0,3.3276,1.9854;0,1.9623,1.898;0,1.3534,.6217;0,0,.1927;0,-1.3534,.6217;0,-1.9623,1.898;0,-3.3276,1.9854;0,-4.1838,.8358;0,-3.6127,-.4655;0,-4.4762,-1.5795;0,-5.8437,-1.4119;0,-6.41,-.124;0,-5.5872,.9789;0,-2.183,-.5631;0,-1.3369,-1.6869;0,0,-1.2206;0,1.3369,-1.6869;0,4.0566,-2.5797;0,6.4909,-2.2821;0,7.487,-.0048;0,6.011,1.9786;0,3.8005,2.9634;0,1.356,2.7964;0,-1.356,2.7964;0,-3.8005,2.9634;0,-4.0566,-2.5797;0,-6.4909,-2.2821;0,-7.487,-.0048;0,-6.011,1.9786;0,-1.6567,-2.7217;0,1.6567,-2.7217; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Dinaphtho_pentalene_Mol1_H_TS.chk" Berny optimization. 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 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 2 10 24 3 7 4 25 5 26 6 27 7 28 8 9 29 10 30 11 12 23 13 21 14 31 15 32 16 20 17 21 18 33 19 34 20 35 36 22 23 37 24 38 1.4331 1.4463 1.4067 1.4095 1.421 1.3777 1.0847 1.4069 1.0845 1.376 1.0836 1.4107 1.0858 1.4334 1.3681 1.0863 1.4142 1.0839 1.4198 1.4198 1.4133 1.4142 1.4463 1.3681 1.0839 1.4334 1.0863 1.421 1.4107 1.4095 1.4331 1.3777 1.0847 1.4069 1.0845 1.376 1.0836 1.0858 1.4067 1.4158 1.0831 1.4158 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 10 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 9 8 8 10 1 1 9 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 12 12 16 21 21 23 11 11 22 1 1 23 1 1 1 2 2 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 21 21 21 22 22 22 23 23 23 24 24 24 10 24 24 3 7 7 4 25 25 5 26 26 6 27 27 7 28 28 6 8 8 9 29 29 10 30 30 9 11 11 12 23 23 13 21 21 14 31 31 15 32 32 16 20 20 17 21 21 18 33 33 19 34 34 20 35 35 19 36 36 16 22 22 23 37 37 22 24 24 23 38 38 121.0932 130.8859 108.0209 123.8736 117.6006 118.5258 120.795 119.4599 119.7451 120.7206 119.6561 119.6233 119.5415 120.0492 120.4094 120.9008 120.3033 118.7959 119.5164 119.6308 120.8527 123.0128 117.5213 119.4659 119.1687 120.3519 120.4794 119.4938 107.4147 133.0915 144.8285 107.5857 107.5857 133.0915 107.4147 119.4938 119.1687 120.4794 120.3519 123.0128 119.4659 117.5213 119.6308 120.8527 119.5164 118.5258 117.6006 123.8736 120.795 119.4599 119.7451 120.7206 119.6561 119.6233 119.5415 120.0492 120.4094 120.9008 118.7959 120.3033 121.0932 108.0209 130.8859 107.7523 125.8472 126.4005 109.2264 109.2264 141.5473 107.7523 125.8472 126.4005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 10 10 24 24 2 2 24 24 2 2 10 10 1 1 7 7 1 1 3 3 2 2 25 25 3 3 26 26 4 4 27 27 5 5 28 28 2 2 6 6 7 7 29 29 8 8 30 30 1 1 9 9 10 10 23 23 10 10 12 12 11 11 21 21 11 11 13 13 12 12 31 31 13 13 32 32 14 14 20 20 14 14 16 16 15 15 21 21 15 15 17 17 16 16 33 33 17 17 34 34 18 18 35 35 12 12 16 16 21 21 37 37 11 11 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 10 10 10 10 24 24 24 24 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 23 23 23 23 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 3 7 3 7 9 11 9 11 23 38 23 38 4 25 4 25 6 8 6 8 5 26 5 26 6 27 6 27 7 28 7 28 2 8 2 8 9 29 9 29 10 30 10 30 1 11 1 11 12 23 12 23 13 21 13 21 22 24 22 24 14 31 14 31 16 22 16 22 15 32 15 32 16 20 16 20 17 21 17 21 19 36 19 36 18 33 18 33 12 22 12 22 19 34 19 34 20 35 20 35 15 36 15 36 23 37 23 37 11 24 11 24 1 38 1 38 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.76342 0.00199 0.00929 0.00950 0.01209 0.01221 0.01265 0.01382 0.01498 0.01506 0.01514 0.01531 0.01712 0.01724 0.01845 0.01852 0.01909 0.01928 0.02123 0.02124 0.02148 0.02199 0.02234 0.02317 0.02364 0.02414 0.02417 0.02579 0.02605 0.02702 0.02713 0.02860 0.02862 0.03274 0.03296 0.04062 0.10072 0.10173 0.11022 0.11079 0.11144 0.11366 0.11788 0.11812 0.12217 0.12231 0.12379 0.12381 0.12615 0.12625 0.14539 0.16138 0.16966 0.17802 0.18169 0.18644 0.18676 0.19299 0.19308 0.19782 0.19934 0.19939 0.20014 0.20375 0.22172 0.23037 0.24545 0.27093 0.27384 0.28808 0.30591 0.31338 0.32141 0.33678 0.35537 0.35749 0.36181 0.36187 0.36257 0.36313 0.36380 0.36423 0.36454 0.36579 0.36666 0.36680 0.36696 0.37167 0.37198 0.37429 0.38496 0.39046 0.39960 0.40464 0.40650 0.41127 0.42218 0.42452 0.44278 0.44769 0.44813 0.47397 0.49292 0.49312 0.51290 0.51464 0.52167 0.52241 R3 R39 R42 R40 R20 1 0.35042 -0.35042 -0.32030 0.32030 -0.31663 R19 R23 R2 R26 R14 Angle between quadratic step and forces= 18.90 degrees. 1 0.00000046 0.00000000 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 R37 R38 R39 R40 R41 R42 R43 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.70809 2.73320 2.65828 2.66352 2.68535 2.60346 2.04984 2.65871 2.04935 2.60020 2.04773 2.66591 2.05180 2.70871 2.58528 2.05283 2.67237 2.04823 2.68295 2.68295 2.67083 2.67237 2.73320 2.58528 2.04823 2.70871 2.05283 2.68535 2.66591 2.66352 2.70809 2.60346 2.04984 2.65871 2.04935 2.60020 2.04773 2.05180 2.65828 2.67551 2.04683 2.67551 2.04683 2.11347 2.28439 1.88532 2.16200 2.05252 2.06866 2.10827 2.08497 2.08995 2.10697 2.08839 2.08782 2.08639 2.09525 2.10154 2.11012 2.09969 2.07338 2.08596 2.08795 2.10928 2.14698 2.05113 2.08507 2.07989 2.10054 2.10276 2.08556 1.87474 2.32288 2.52773 1.87773 1.87773 2.32288 1.87474 2.08556 2.07989 2.10276 2.10054 2.14698 2.08507 2.05113 2.08795 2.10928 2.08596 2.06866 2.05252 2.16200 2.10827 2.08497 2.08995 2.10697 2.08839 2.08782 2.08639 2.09525 2.10154 2.11012 2.07338 2.09969 2.11347 1.88532 2.28439 1.88063 2.19645 2.20610 1.90636 1.90636 2.47047 1.88063 2.19645 2.20610 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 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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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 2.70809 2.73320 2.65828 2.66352 2.68535 2.60346 2.04983 2.65870 2.04935 2.60020 2.04773 2.66591 2.05180 2.70871 2.58528 2.05283 2.67237 2.04823 2.68295 2.68295 2.67084 2.67237 2.73320 2.58528 2.04823 2.70871 2.05283 2.68535 2.66591 2.66352 2.70809 2.60346 2.04983 2.65870 2.04935 2.60020 2.04773 2.05180 2.65828 2.67551 2.04683 2.67551 2.04683 2.11347 2.28439 1.88532 2.16200 2.05252 2.06866 2.10827 2.08497 2.08995 2.10697 2.08839 2.08782 2.08639 2.09525 2.10154 2.11012 2.09969 2.07338 2.08595 2.08795 2.10928 2.14698 2.05113 2.08507 2.07989 2.10054 2.10276 2.08556 1.87474 2.32288 2.52773 1.87773 1.87773 2.32288 1.87474 2.08556 2.07989 2.10276 2.10054 2.14698 2.08507 2.05113 2.08795 2.10928 2.08595 2.06866 2.05252 2.16200 2.10827 2.08497 2.08995 2.10697 2.08839 2.08782 2.08639 2.09525 2.10154 2.11012 2.07338 2.09969 2.11347 1.88532 2.28439 1.88063 2.19645 2.20610 1.90636 1.90636 2.47047 1.88063 2.19645 2.20610 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000002 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -6.632123e-12 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 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 2 10 24 3 7 4 25 5 26 6 27 7 28 8 9 29 10 30 11 12 23 13 21 14 31 15 32 16 20 17 21 18 33 19 34 20 35 36 22 23 37 24 38 1.4331 1.4463 1.4067 1.4095 1.421 1.3777 1.0847 1.4069 1.0845 1.376 1.0836 1.4107 1.0858 1.4334 1.3681 1.0863 1.4142 1.0839 1.4198 1.4198 1.4133 1.4142 1.4463 1.3681 1.0839 1.4334 1.0863 1.421 1.4107 1.4095 1.4331 1.3777 1.0847 1.4069 1.0845 1.376 1.0836 1.0858 1.4067 1.4158 1.0831 1.4158 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 10 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 9 8 8 10 1 1 9 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 12 12 16 21 21 23 11 11 22 1 1 23 1 1 1 2 2 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 21 21 21 22 22 22 23 23 23 24 24 24 10 24 24 3 7 7 4 25 25 5 26 26 6 27 27 7 28 28 6 8 8 9 29 29 10 30 30 9 11 11 12 23 23 13 21 21 14 31 31 15 32 32 16 20 20 17 21 21 18 33 33 19 34 34 20 35 35 19 36 36 16 22 22 23 37 37 22 24 24 23 38 38 121.0932 130.8859 108.0209 123.8736 117.6006 118.5258 120.795 119.4599 119.7451 120.7206 119.6561 119.6233 119.5415 120.0492 120.4094 120.9008 120.3033 118.7959 119.5164 119.6308 120.8527 123.0128 117.5213 119.4659 119.1687 120.3519 120.4794 119.4938 107.4147 133.0915 144.8285 107.5857 107.5857 133.0915 107.4147 119.4938 119.1687 120.4794 120.3519 123.0128 119.4659 117.5213 119.6308 120.8527 119.5164 118.5258 117.6006 123.8736 120.795 119.4599 119.7451 120.7206 119.6561 119.6233 119.5415 120.0492 120.4094 120.9008 118.7959 120.3033 121.0932 108.0209 130.8859 107.7523 125.8472 126.4005 109.2264 109.2264 141.5473 107.7523 125.8472 126.4005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 24 24 2 2 24 24 2 2 10 10 1 1 7 7 1 1 3 3 2 2 25 25 3 3 26 26 4 4 27 27 5 5 28 28 2 2 6 6 7 7 29 29 8 8 30 30 1 1 9 9 10 10 23 23 10 10 12 12 11 11 21 21 11 11 13 13 12 12 31 31 13 13 32 32 14 14 20 20 14 14 16 16 15 15 21 21 15 15 17 17 16 16 33 33 17 17 34 34 18 18 35 35 12 12 16 16 21 21 37 37 11 11 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 10 10 10 10 24 24 24 24 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 23 23 23 23 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 3 7 3 7 9 11 9 11 23 38 23 38 4 25 4 25 6 8 6 8 5 26 5 26 6 27 6 27 7 28 7 28 2 8 2 8 9 29 9 29 10 30 10 30 1 11 1 11 12 23 12 23 13 21 13 21 22 24 22 24 14 31 14 31 16 22 16 22 15 32 15 32 16 20 16 20 17 21 17 21 19 36 19 36 18 33 18 33 12 22 12 22 19 34 19 34 20 35 20 35 15 36 15 36 23 37 23 37 11 24 11 24 1 38 1 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 68 76 218 A1 A2 B1 B2 219 68 76 207 A1 A2 B1 B2 570 934 594 79 79 1716.8349963685 38 38 20 3.61e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.433059 0.000000 2.508358 1.409473 0.000000 3.757809 2.423417 1.377693 0.000000 4.249739 2.818029 2.420302 1.406926 0.000000 3.737182 2.446389 2.789178 2.404520 1.375968 0.000000 2.441297 1.421024 2.432880 2.794180 2.424299 1.410740 0.000000 2.793752 2.467389 3.745329 4.227559 3.735029 2.473625 1.433386 0.000000 2.470981 2.882659 4.290957 5.101009 4.885684 3.739580 2.462314 1.368070 0.000000 1.446347 2.507268 3.820598 4.929309 5.111265 4.248862 2.838443 2.399438 1.414158 0.000000 2.310146 3.672197 4.814275 6.059999 6.417811 5.642267 4.232896 3.779789 2.599772 1.419757 0.000000 3.729597 5.083737 6.231343 7.478884 7.799124 6.949816 5.541306 4.875631 3.552919 2.706812 1.419757 0.000000 4.820890 6.055364 7.317649 8.478780 8.613034 7.605305 6.237219 5.290685 3.924688 3.552919 2.599772 1.414158 0.000000 6.071400 7.360382 8.579531 9.780323 9.963459 8.971477 7.598845 6.655238 5.290685 4.875631 3.779789 2.399438 1.368070 0.000000 6.518637 7.904339 8.990492 10.276287 10.637140 9.772031 8.367522 7.598845 6.237219 5.541306 4.232896 2.838443 2.462314 1.433386 0.000000 5.796563 7.225468 8.165319 9.503680 10.028544 9.312648 7.904339 7.360382 6.055364 5.083737 3.672197 2.507268 2.882659 2.467389 1.421024 0.000000 6.736355 8.165319 8.952476 10.321301 10.983100 10.383567 8.990492 8.579531 7.317649 6.231343 4.814275 3.820598 4.290957 3.745329 2.432880 1.409473 0.000000 8.071461 9.503680 10.321301 11.687406 12.321195 11.678270 10.276287 9.780323 8.478780 7.478884 6.059999 4.929309 5.101009 4.227559 2.794180 2.423417 1.377693 0.000000 8.604214 10.028544 10.983100 12.321195 12.819988 12.047802 10.637140 9.963459 8.613034 7.799124 6.417811 5.111265 4.885684 3.735029 2.424299 2.818029 2.420302 1.406926 0.000000 7.921760 9.312648 10.383567 11.678270 12.047802 11.174444 9.772031 8.971477 7.605305 6.949816 5.642267 4.248862 3.739580 2.473625 1.410740 2.446389 2.789178 2.404520 1.375968 0.000000 4.366012 5.796563 6.736355 8.071461 8.604214 7.921760 6.518637 6.071400 4.820890 3.729597 2.310146 1.446347 2.470981 2.793752 2.441297 1.433059 2.508358 3.757809 4.249739 3.737182 0.000000 3.694891 5.098061 5.814080 7.185816 7.902928 7.419513 6.069673 5.936568 4.871956 3.544967 2.306506 2.308589 3.639027 4.177168 3.803773 2.582922 3.141225 4.515234 5.308434 5.017177 1.406703 0.000000 2.279881 3.690819 4.490596 5.846832 6.503132 6.004589 4.661838 4.620794 3.684656 2.285996 1.413345 2.285996 3.684656 4.620794 4.661838 3.690819 4.490596 5.846832 6.503132 6.004589 2.279881 1.415817 0.000000 1.406703 2.582922 3.141225 4.515234 5.308434 5.017177 3.803773 4.177168 3.639027 2.308589 2.306506 3.544967 4.871956 5.936568 6.069673 5.098061 5.814080 7.185816 7.902928 7.419513 3.694891 2.673700 1.415817 0.000000 2.752647 2.160349 1.084726 2.134844 3.401352 3.873843 3.417869 4.622957 4.943264 4.190000 4.913487 6.286256 7.501843 8.681419 8.920159 7.955426 8.591269 9.968945 10.750831 10.279455 6.557394 5.466855 4.278214 2.862557 0.000000 4.638205 3.403527 2.133688 1.084471 2.159602 3.383866 3.878647 5.312028 6.162861 5.901328 6.946695 8.364516 9.430303 10.705840 11.120697 10.265671 10.989650 12.365288 13.080182 12.510620 8.842619 7.850374 6.577139 5.188331 2.452460 0.000000 5.333330 3.901589 3.397713 2.163441 1.083610 2.139375 3.408539 4.611022 5.843177 6.165531 7.489634 8.862603 9.639047 10.996247 11.701022 11.109320 12.066456 13.404790 13.897535 13.111206 9.686141 8.982777 7.585112 6.376060 4.289306 2.485590 0.000000 4.594954 3.424166 3.874915 3.394582 2.140055 1.085767 2.155162 2.683381 4.049449 4.851216 6.270671 7.488360 7.973742 9.338612 10.258602 9.929217 11.074361 12.330003 12.597678 11.641214 8.579145 8.211346 6.809328 5.939952 4.959598 4.287561 2.472320 0.000000 3.879754 3.434000 4.592842 4.828872 4.042458 2.670337 2.161870 1.086313 2.124567 3.387015 4.703224 5.660933 5.860467 7.194865 8.262847 8.167781 9.441470 10.590240 10.667020 9.595149 6.945376 6.929435 5.652412 5.262552 5.549038 5.895197 4.732956 2.419984 0.000000 3.459817 3.966436 5.374383 6.152168 5.837063 4.605044 3.440963 2.131894 1.083877 2.174756 2.935656 3.474264 3.437827 4.753331 5.876493 5.943760 7.291321 8.339409 8.296956 7.177175 4.879659 5.229852 4.239752 4.483325 6.016310 7.222058 6.740627 4.726276 2.450149 0.000000 4.879659 5.943760 7.291321 8.339409 8.296956 7.177175 5.876493 4.753331 3.437827 3.474264 2.935656 2.174756 1.083877 2.131894 3.440963 3.966436 5.374383 6.152168 5.837063 4.605044 3.459817 4.483325 4.239752 5.229852 7.628841 9.346940 9.276105 7.412262 5.159183 2.712028 0.000000 6.945376 8.167781 9.441470 10.590240 10.667020 9.595149 8.262847 7.194865 5.860467 5.660933 4.703224 3.387015 2.124567 1.086313 2.161870 3.434000 4.592842 4.828872 4.042458 2.670337 3.879754 5.262552 5.652412 6.929435 9.615598 11.551086 11.671233 9.860760 7.600932 5.159183 2.450149 0.000000 6.557394 7.955426 8.591269 9.968945 10.750831 10.279455 8.920159 8.681419 7.501843 6.286256 4.913487 4.190000 4.943264 4.622957 3.417869 2.160349 1.084726 2.134844 3.401352 3.873843 2.752647 2.862557 4.278214 5.466855 8.113204 10.551732 11.827330 11.051444 9.615598 7.628841 6.016310 5.549038 0.000000 8.842619 10.265671 10.989650 12.365288 13.080182 12.510620 11.120697 10.705840 9.430303 8.364516 6.946695 5.901328 6.162861 5.312028 3.878647 3.403527 2.133688 1.084471 2.159602 3.383866 4.638205 5.188331 6.577139 7.850374 10.551732 12.981860 14.162249 13.207985 11.551086 9.346940 7.222058 5.895197 2.452460 0.000000 9.686141 11.109320 12.066456 13.404790 13.897535 13.111206 11.701022 10.996247 9.639047 8.862603 7.489634 6.165531 5.843177 4.611022 3.408539 3.901589 3.397713 2.163441 1.083610 2.139375 5.333330 6.376060 7.585112 8.982777 11.827330 14.162249 14.974060 13.642956 11.671233 9.276105 6.740627 4.732956 4.289306 2.485590 0.000000 8.579145 9.929217 11.074361 12.330003 12.597678 11.641214 10.258602 9.338612 7.973742 7.488360 6.270671 4.851216 4.049449 2.683381 2.155162 3.424166 3.874915 3.394582 2.140055 1.085767 4.594954 5.939952 6.809328 8.211346 11.051444 13.207985 13.642956 12.021982 9.860760 7.412262 4.726276 2.419984 4.959598 4.287561 2.472320 0.000000 4.404848 5.732130 6.238378 7.613888 8.474634 8.134410 6.838599 6.855658 5.868473 4.498744 3.352369 3.357095 4.629808 4.994891 4.363706 2.986106 3.042153 4.387122 5.416857 5.398501 2.221839 1.083134 2.235571 3.167345 5.715040 8.159458 9.538817 8.993647 7.880412 6.286968 5.526308 6.075883 2.404125 4.854208 6.432321 6.407237 0.000000 2.221839 2.986106 3.042153 4.387122 5.416857 5.398501 4.363706 4.994891 4.629808 3.357095 3.352369 4.498744 5.868473 6.855658 6.838599 5.732130 6.238378 7.613888 8.474634 8.134410 4.404848 3.167345 2.235571 1.083134 2.404125 4.854208 6.432321 6.407237 6.075883 5.526308 6.286968 7.880412 5.715040 8.159458 9.538817 8.993647 3.313348 0.000000 C24H14 C2V 4 C2V 4 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:5,19,4,18,6,20,3,17,8,14,9,13,24,22,7,15,23,2,16,10,12,1,21,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s5;s6;s8;s9;s13;s14;s17;s18;s19;s20;s22;s24;/rC:0,2.183,.5631;0,3.6127,.4655;0,4.4762,1.5795;0,5.8437,1.4119;0,6.41,.124;0,5.5872,-.9789;0,4.1838,-.8358;0,3.3276,-1.9854;0,1.9623,-1.898;0,1.3534,-.6217;0,0,-.1927;0,-1.3534,-.6217;0,-1.9623,-1.898;0,-3.3276,-1.9854;0,-4.1838,-.8358;0,-3.6127,.4655;0,-4.4762,1.5795;0,-5.8437,1.4119;0,-6.41,.124;0,-5.5872,-.9789;0,-2.183,.5631;0,-1.3369,1.6869;0,0,1.2206;0,1.3369,1.6869;0,4.0566,2.5797;0,6.4909,2.2821;0,7.487,.0048;0,6.011,-1.9786;0,3.8005,-2.9634;0,1.356,-2.7964;0,-1.356,-2.7964;0,-3.8005,-2.9634;0,-4.0566,2.5797;0,-6.4909,2.2821;0,-7.487,.0048;0,-6.011,-1.9786;0,-1.6567,2.7217;0,1.6567,2.7217; 0.9760000 0.1082003 0.0974022 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. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.24D-06 NBF= 219 68 76 207 NBsUse= 555 1.00D-06 EigRej= 9.42D-07 NBFU= 212 68 76 199 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 587 587 587 587 587 MxSgAt= 38 MxSgA2= 38. 1 (A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B1)|(A2)|(A2)|(B1)|(B1) (A2)|(B1)|(A2)|(A2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A2)|(B1)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(B1)|(B2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(A2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A2)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1)|(B2)|(B2)|(B1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A2)|(B1)|(B1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A2)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(A2)|(B1)|(A2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1) Closed 1 1 1 -922.770188321462 -922.770188321 1 9.190701002717e+02 -5.574075814339e+03 2.015400529377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421037596 LenY= 13420684166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 11801 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 60 IRICut= 150 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 60 NMatS0= 60 NMatT0= 0 NMatD0= 60 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.73% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 5.97D-14 1.59D-09 XBig12= 1.06D+03 2.60D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.97D-14 1.59D-09 XBig12= 1.30D+02 2.51D+00. 63 vectors produced by pass 2 Test12= 5.97D-14 1.59D-09 XBig12= 1.35D+01 5.40D-01. 63 vectors produced by pass 3 Test12= 5.97D-14 1.59D-09 XBig12= 7.84D-01 1.44D-01. 63 vectors produced by pass 4 Test12= 5.97D-14 1.59D-09 XBig12= 6.40D-02 3.59D-02. 63 vectors produced by pass 5 Test12= 5.97D-14 1.59D-09 XBig12= 7.84D-04 3.00D-03. 63 vectors produced by pass 6 Test12= 5.97D-14 1.59D-09 XBig12= 9.48D-06 3.45D-04. 45 vectors produced by pass 7 Test12= 5.97D-14 1.59D-09 XBig12= 6.36D-08 1.52D-05. 12 vectors produced by pass 8 Test12= 5.97D-14 1.59D-09 XBig12= 3.50D-10 1.39D-06. 3 vectors produced by pass 9 Test12= 5.97D-14 1.59D-09 XBig12= 1.84D-12 9.04D-08. 2 vectors produced by pass 10 Test12= 5.97D-14 1.59D-09 XBig12= 1.03D-14 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 503 with 63 vectors. FullF1: Do perturbations 1 to 63. Isotropic polarizability for W= 0.000000 380.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.885 0.000 743.796 0.000 0.000 272.971 183.340 0.000 858.636 0.000 0.000 424.875 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT23476.600S Thu Jul 3 14:57:05 2025 -10.57594 -10.57594 -10.57066 -10.57066 -10.56521 -10.56521 -10.56272 -10.56271 -10.55538 -10.55538 -10.55254 -10.55254 -10.55144 -10.55144 -10.55101 -10.55101 -10.54735 -10.54735 -10.54462 -10.54462 -10.54436 -10.54436 -10.53021 -10.51581 -1.01588 -0.99214 -0.97272 -0.94167 -0.91924 -0.90228 -0.86964 -0.85377 -0.85091 -0.84234 -0.80601 -0.77705 -0.76689 -0.71593 -0.71460 -0.70857 -0.68461 -0.66509 -0.65697 -0.61694 -0.61681 -0.60244 -0.58588 -0.57476 -0.56514 -0.54409 -0.53247 -0.53035 -0.51512 -0.50262 -0.49894 -0.49590 -0.49453 -0.48714 -0.48523 -0.47298 -0.46038 -0.45428 -0.44923 -0.44497 -0.44444 -0.41306 -0.40438 -0.40326 -0.39839 -0.39612 -0.38730 -0.38578 -0.36528 -0.33653 -0.31970 -0.30413 -0.29302 -0.24971 -0.21757 -0.10969 -0.01242 -0.00762 0.00750 0.00841 0.01055 0.01342 0.02108 0.02156 0.02306 0.03444 0.03564 0.04866 0.04934 0.05008 0.05440 0.05447 0.05641 0.06445 0.06733 0.06905 0.07277 0.07336 0.08215 0.08940 0.09029 0.09632 0.09684 0.10029 0.10279 0.10470 0.11241 0.11615 0.11824 0.11831 0.12331 0.12572 0.13285 0.13958 0.14185 0.14335 0.14606 0.14893 0.15805 0.16258 0.16316 0.16423 0.16452 0.17056 0.17103 0.17472 0.17957 0.18278 0.18370 0.18391 0.18904 0.18968 0.19219 0.19500 0.19956 0.20356 0.20581 0.20723 0.20896 0.21073 0.21141 0.21256 0.21795 0.22113 0.22404 0.22965 0.23072 0.23520 0.23794 0.24035 0.24060 0.24217 0.25384 0.25687 0.26176 0.26237 0.26523 0.26721 0.26842 0.27022 0.27262 0.27342 0.27391 0.27919 0.28373 0.28484 0.28628 0.29124 0.29499 0.29813 0.30327 0.30329 0.30869 0.31264 0.31411 0.31658 0.32583 0.33560 0.34040 0.34160 0.34757 0.34766 0.35270 0.36109 0.36399 0.37127 0.37186 0.37406 0.38407 0.39169 0.39785 0.39983 0.43052 0.43288 0.43344 0.44279 0.45669 0.46336 0.46588 0.47589 0.50363 0.50709 0.51241 0.51618 0.52710 0.53703 0.53890 0.54408 0.54951 0.55450 0.55994 0.56502 0.57687 0.57995 0.58205 0.58282 0.58309 0.58403 0.58711 0.59339 0.59764 0.60587 0.61367 0.61470 0.61610 0.62626 0.62695 0.63339 0.63558 0.63689 0.63984 0.64148 0.64240 0.64850 0.66075 0.66281 0.67297 0.67510 0.68232 0.68566 0.68594 0.68765 0.68885 0.69199 0.70257 0.71095 0.71265 0.72400 0.73435 0.73891 0.74015 0.74662 0.75294 0.75301 0.75390 0.75799 0.76296 0.77085 0.78252 0.78768 0.78950 0.79294 0.79982 0.81316 0.81822 0.82328 0.82799 0.83639 0.84009 0.84956 0.85455 0.86312 0.86418 0.87827 0.87832 0.88796 0.88844 0.90213 0.91376 0.92533 0.92813 0.93144 0.93667 0.94225 0.94627 0.95663 0.96351 0.97072 0.98119 0.98768 0.99414 0.99449 0.99453 0.99697 1.00464 1.01350 1.02513 1.02615 1.03182 1.03643 1.03852 1.05451 1.06709 1.07510 1.08025 1.09574 1.10270 1.10523 1.11267 1.12556 1.13129 1.13554 1.15337 1.15677 1.16005 1.16009 1.16224 1.17514 1.18747 1.19152 1.20379 1.21658 1.22583 1.22862 1.23322 1.24715 1.25283 1.25382 1.27454 1.27981 1.28371 1.28913 1.29052 1.30633 1.36419 1.37733 1.38464 1.39215 1.39955 1.42163 1.43424 1.45969 1.46449 1.52561 1.52723 1.53343 1.53692 1.54298 1.54803 1.56129 1.56350 1.57939 1.58921 1.59934 1.61007 1.62625 1.62747 1.66755 1.67529 1.69047 1.69172 1.69436 1.71871 1.72775 1.74866 1.76775 1.77121 1.78322 1.78343 1.78881 1.79792 1.81468 1.83277 1.85126 1.86153 1.86468 1.86822 1.87410 1.87471 1.88394 1.89655 1.89850 1.91822 1.92534 1.94384 1.94391 1.95059 1.96282 1.97060 1.97079 1.97454 1.98004 1.98624 2.01003 2.02018 2.02075 2.02512 2.02846 2.03731 2.04468 2.07353 2.08385 2.09633 2.09752 2.10488 2.13182 2.19468 2.20289 2.22148 2.23548 2.24949 2.26971 2.27030 2.30637 2.31695 2.32822 2.35427 2.36151 2.36430 2.36980 2.38127 2.40345 2.40591 2.41545 2.42233 2.43715 2.44273 2.45464 2.45947 2.46579 2.49634 2.49905 2.50080 2.52293 2.54450 2.57991 2.58230 2.64234 2.64675 2.65952 2.66612 2.68440 2.70045 2.72620 2.74621 2.75647 2.77659 2.78895 2.79724 2.81529 2.81835 2.82344 2.84441 2.86780 2.89469 2.89762 2.90429 2.93408 2.93854 2.93876 2.95860 2.95999 2.96030 2.96930 3.00778 3.01674 3.04780 3.07604 3.07681 3.11733 3.11877 3.13054 3.14431 3.14879 3.16968 3.24332 3.26109 3.28750 3.29192 3.30535 3.32318 3.33496 3.34394 3.34990 3.35598 3.37720 3.38906 3.39322 3.40176 3.40533 3.41291 3.41312 3.42833 3.43472 3.44488 3.47532 3.49012 3.50985 3.52691 3.53341 3.55297 3.57799 3.60242 3.63800 3.65181 3.68840 3.71423 3.71597 3.72780 3.79424 3.85103 3.85930 3.94614 3.95035 4.05740 4.07698 4.08771 4.16442 4.27301 4.44642 4.62437 4.69763 4.71126 4.79860 4.81832 4.82748 4.83715 23.33713 23.46200 23.64878 23.73594 23.79722 23.87901 23.93764 23.94338 23.99632 24.01279 24.01884 24.03371 24.08434 24.09056 24.11548 24.12954 24.14474 24.14726 24.18519 24.21027 24.21120 24.22415 24.22458 24.26198 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C 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 0.386853 0.545014 -0.270956 -0.940824 -0.630004 -0.220641 0.589459 -0.651247 -0.719575 0.432583 -0.184864 0.432583 -0.719575 -0.651247 0.589459 0.545014 -0.270956 -0.940824 -0.630004 -0.220641 0.386853 -0.272686 0.038297 -0.272686 0.258907 0.248091 0.247096 0.259382 0.263000 0.268440 0.268440 0.263000 0.258907 0.248091 0.247096 0.259382 0.280391 0.280391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C C C C C C C C C C C C C C C C 0.386853 0.545014 -0.012050 -0.692733 -0.382908 0.038741 0.589459 -0.388247 -0.451135 0.432583 -0.184864 0.432583 -0.451135 -0.388247 0.589459 0.545014 -0.012050 -0.692733 -0.382908 0.038741 0.386853 0.007706 0.038297 0.007706 0.00000 1-A1. 1.42316249e-16 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