Gaussian 16 GINC-N7637 ZW519 A-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 29 29 162 (5D, 7F) def2SVP 48 48 48 C1[X(C8H10)] C1[X(C8H10)] C1[X(C8H10)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;15;5;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1093,-.1095,0;-.4944,1.1505,0;-.6397,-1.2042,0;-1.8908,1.2,0;.0968,2.073,-.0001;-2.0248,-1.2296,0;-2.6517,.0234,0;-2.3962,2.1688,0;-2.613,-2.1512,.0001;-3.7433,.083,.0001;1.9742,-.1298,0;1.9854,.4054,.9504;2.0515,-1.2143,-.0004;1.9854,.4061,-.9501;3.9396,-.0029,.0001;4.2651,-.5127,.9133;4.2651,-.5121,-.9135;4.1729,1.0674,.0004; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9697234.1.houk_pod_gold.q/Gau-25158.inp" -scrdir="/work/9697234.1.houk_pod_gold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 A-TS-benzyne-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 1 1 1 0 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 15 15 15 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 16 17 18 1.3972 1.3263 1.865 1.3973 1.0956 1.3854 1.4011 1.0927 1.4011 1.0933 1.0932 1.0909 1.0872 1.0909 1.9695 1.0954 1.0954 1.0955 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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 12 13 13 14 11 11 11 16 16 17 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 15 14 15 15 16 17 18 17 18 18 120.0182 116.2238 123.758 117.6275 121.7438 120.6287 125.4344 120.8617 119.5745 119.5638 115.5241 123.602 120.8739 120.534 119.7618 119.7042 90.2807 94.7009 90.2817 119.2759 121.1755 87.6001 119.2754 89.6178 87.6002 105.4566 105.4566 105.9865 113.0018 113.0307 113.0307 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 A32 A33 1 1 11 11 15 15 12 12 -1 -2 177.8808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.7642 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 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 12 12 12 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 18 16 17 18 16 17 18 -0.0002 -180.0 -179.9981 0.0021 0.0005 179.9982 60.6085 -179.9803 -60.5694 -119.3894 0.0219 119.4327 0.0 -179.9999 179.9998 -0.0001 -0.0005 179.9996 0.0 -180.0 179.9998 -0.0001 0.0002 -179.9998 -179.9999 0.0001 59.419 179.2269 -60.677 -59.9041 59.9038 179.9998 -179.2269 -59.4189 60.6771 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 0.10000e-02 0.10000e-05 F 170 A 162 A 270 170 319.1671799341 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. saddle point Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.15408 0.00009 0.00137 0.01163 0.01819 0.01871 0.01958 0.02490 0.02657 0.02898 0.03132 0.03204 0.03667 0.04185 0.04195 0.04689 0.04978 0.05979 0.08451 0.08489 0.10231 0.10487 0.10807 0.10834 0.11270 0.11712 0.11998 0.12041 0.13060 0.15452 0.18768 0.19551 0.28878 0.35414 0.35733 0.35953 0.35967 0.36012 0.36046 0.36218 0.36423 0.36644 0.37451 0.41933 0.42803 0.48715 0.51100 0.55090 1.702665786e-13 0.00000000e+00 Linear search 1 2 0.00002581 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64041 2.50638 3.52451 2.64050 2.07046 2.61803 2.64777 2.06492 2.64763 2.06594 2.06587 2.06151 2.05456 2.06151 3.72173 2.06995 2.06995 2.07014 2.09472 2.02853 2.15994 2.05297 2.12483 2.10539 2.18928 2.10944 2.08697 2.08678 2.01623 2.15728 2.10967 2.10373 2.09024 2.08921 1.57551 1.65297 1.57552 2.08184 2.11476 1.52901 2.08184 1.56417 1.52901 1.84063 1.84063 1.84981 1.97222 1.97272 1.97272 3.10452 3.20744 -0.00000 3.14159 -3.14158 0.00001 0.00000 3.14158 1.05749 -3.14150 -1.05731 -2.08409 0.00011 2.08430 -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 1.03713 3.12820 -1.05893 -1.04553 1.04554 -3.14159 -3.12819 -1.03712 1.05894 -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 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 -0.00001 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 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 -0.00001 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 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 2.64041 2.50638 3.52451 2.64050 2.07046 2.61803 2.64777 2.06492 2.64763 2.06594 2.06587 2.06151 2.05456 2.06151 3.72173 2.06995 2.06995 2.07014 2.09472 2.02853 2.15993 2.05297 2.12483 2.10539 2.18928 2.10944 2.08697 2.08678 2.01623 2.15728 2.10967 2.10373 2.09024 2.08921 1.57552 1.65297 1.57552 2.08184 2.11476 1.52901 2.08184 1.56417 1.52901 1.84063 1.84063 1.84981 1.97222 1.97272 1.97272 3.10452 3.20744 -0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 1.05744 -3.14155 -1.05736 -2.08414 0.00005 2.08424 -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 1.03713 3.12819 -1.05893 -1.04553 1.04553 -3.14159 -3.12819 -1.03713 1.05893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000097 0.000026 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -8.086421e-13 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 15 15 15 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 16 17 18 1.3972 1.3263 1.8651 1.3973 1.0956 1.3854 1.4011 1.0927 1.4011 1.0932 1.0932 1.0909 1.0872 1.0909 1.9695 1.0954 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 12 13 13 14 11 11 11 16 16 17 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 15 14 15 15 16 17 18 17 18 18 120.0188 116.226 123.7552 117.6263 121.7438 120.6299 125.4364 120.8618 119.5747 119.5635 115.5217 123.6032 120.875 120.5351 119.7618 119.7032 90.2703 94.7082 90.2706 119.2807 121.1669 87.6058 119.2806 89.6203 87.6058 105.4604 105.4604 105.9865 112.9998 113.0285 113.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 1 11 15 12 -1 177.8761 -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 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 12 12 12 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 18 16 17 18 16 17 -0.0001 -180.0 -179.9995 0.0006 0.0001 179.9995 60.5899 -179.9946 -60.5792 -119.4094 0.0061 119.4214 0.0 -180.0 179.9999 0.0 -0.0001 179.9999 0.0 -180.0 180.0 0.0 0.0001 -179.9999 -180.0 0.0 59.4232 179.2325 -60.6722 -59.9045 59.9048 -179.9999 -179.2321 -59.4228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0081164024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;11;15;5;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1093,-.1096,0;-.4944,1.1505,0;-.6397,-1.2042,0;-1.8908,1.2,0;.0968,2.073,-.0001;-2.0248,-1.2296,0;-2.6517,.0234,0;-2.3962,2.1688,0;-2.613,-2.1512,.0001;-3.7433,.083,.0001;1.9742,-.1298,0;1.9854,.4054,.9504;2.0515,-1.2143,-.0004;1.9854,.4061,-.9501;3.9397,-.0029,0;4.2651,-.5127,.9133;4.2651,-.5121,-.9135;4.1729,1.0674,.0004; 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5.6297266 0.9846652 0.8479290 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= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. 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 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= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. 1 0.7567 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 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. 5400 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=362779670. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.35D-14 1.75D-09 XBig12= 1.88D+02 6.89D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.35D-14 1.75D-09 XBig12= 1.64D+01 9.05D-01. 54 vectors produced by pass 2 Test12= 1.35D-14 1.75D-09 XBig12= 3.90D-01 1.20D-01. 54 vectors produced by pass 3 Test12= 1.35D-14 1.75D-09 XBig12= 6.85D-03 1.67D-02. 54 vectors produced by pass 4 Test12= 1.35D-14 1.75D-09 XBig12= 9.50D-05 2.25D-03. 54 vectors produced by pass 5 Test12= 1.35D-14 1.75D-09 XBig12= 1.16D-06 1.82D-04. 54 vectors produced by pass 6 Test12= 1.35D-14 1.75D-09 XBig12= 1.05D-08 1.57D-05. 32 vectors produced by pass 7 Test12= 1.35D-14 1.75D-09 XBig12= 7.18D-11 1.12D-06. 9 vectors produced by pass 8 Test12= 1.35D-14 1.75D-09 XBig12= 4.43D-13 7.42D-08. 3 vectors produced by pass 9 Test12= 1.35D-14 1.75D-09 XBig12= 3.00D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 422 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.322 11.457 90.142 -0.000 -0.001 48.163 158.609 13.924 111.873 -0.001 -0.001 57.186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H C C H H H C H H H C H H H 13 13 13 13 1 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.29148 0.06838 0.44681 -0.02852 -0.00160 0.00299 0.04703 0.00052 0.00560 0.00219 -0.06118 -0.01885 -0.01648 -0.01885 -0.33397 0.00588 0.00588 0.00616 -163.83937 38.43368 251.14816 -16.02833 -3.57316 1.68164 26.43567 1.15897 12.50585 4.88892 -34.39055 -42.12693 -36.83423 -42.12257 -187.72132 13.15079 13.15039 13.76519 -58.46196 13.71409 89.61591 -5.71931 -1.27499 0.60005 9.43290 0.41355 4.46240 1.74449 -12.27140 -15.03194 -13.14337 -15.03038 -66.98363 4.69253 4.69239 4.91176 -54.65093 12.82010 83.77401 -5.34648 -1.19188 0.56093 8.81799 0.38659 4.17150 1.63077 -11.47145 -14.05203 -12.28658 -14.05058 -62.61709 4.38663 4.38650 4.59157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.362115 -0.037102 -0.146267 0.011539 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-0.000002 0.033251 -0.033223 -0.000028 0.9985 -0.0553 -0.0 0.0 0.0 1.0 0.0553 0.9985 -0.0 -0.3641 0.0699 0.2942 -48.863 9.386 39.477 -17.435 3.349 14.086 -16.299 3.131 13.168 1 C 13 0.9438 0.3305 -0.0 -0.3305 0.9438 1.0E-4 1.0E-4 -1.0E-4 1.0 -0.0434 0.0142 0.0292 -5.822 1.902 3.92 -2.078 0.679 1.399 -1.942 0.634 1.308 2 C 13 0.8562 0.5166 -0.0 0.0 0.0 1.0 -0.5166 0.8562 0.0 -0.4711 -0.2749 0.746 -63.221 -36.883 100.104 -22.559 -13.161 35.72 -21.088 -12.303 33.391 3 C 13 0.0 0.0 1.0 0.9998 0.0194 -0.0 -0.0194 0.9998 -0.0 -0.0487 0.0115 0.0371 -6.532 1.547 4.984 -2.331 0.552 1.779 -2.179 0.516 1.663 4 C 13 0.756 -0.6545 -0.0 0.0 0.0 1.0 0.6545 0.756 -0.0 -0.0084 -8.0E-4 0.0092 -4.499 -0.419 4.918 -1.606 -0.15 1.755 -1.501 -0.14 1.641 5 H 1 0.0 0.0 1.0 0.2946 0.9556 -0.0 0.9556 -0.2946 -0.0 -0.0946 -0.0041 0.0987 -12.698 -0.547 13.245 -4.531 -0.195 4.726 -4.236 -0.183 4.418 6 C 13 0.8782 0.4783 -0.0 0.0 1.0E-4 1.0 -0.4783 0.8782 -1.0E-4 -0.0479 0.0193 0.0286 -6.431 2.592 3.838 -2.295 0.925 1.37 -2.145 0.865 1.28 7 C 13 -0.6791 0.734 0.0 0.0 0.0 1.0 0.734 0.6791 -0.0 -0.0023 -6.0E-4 0.0029 -1.25 -0.308 1.558 -0.446 -0.11 0.556 -0.417 -0.103 0.52 8 H 1 0.0 -1.0E-4 1.0 -0.2049 0.9788 1.0E-4 0.9788 0.2049 -0.0 -0.0088 -0.0082 0.017 -4.676 -4.387 9.063 -1.668 -1.566 3.234 -1.56 -1.463 3.023 9 H 1 0.2252 0.9743 -0.0 0.0 -0.0 1.0 0.9743 -0.2252 -0.0 -0.0046 -0.0035 0.0081 -2.455 -1.856 4.311 -0.876 -0.662 1.538 -0.819 -0.619 1.438 10 H 1 -0.0 -0.0 1.0 -0.1271 0.9919 0.0 0.9919 0.1271 1.0E-4 -0.0958 -0.0881 0.1839 -12.855 -11.825 24.68 -4.587 -4.219 8.806 -4.288 -3.944 8.232 11 C 13 0.9475 -0.2505 -0.1988 -0.0296 -0.6876 0.7255 0.3185 0.6815 0.6589 -0.0108 -2.0E-4 0.0109 -5.76 -0.081 5.84 -2.055 -0.029 2.084 -1.921 -0.027 1.948 12 H 1 6.0E-4 1.0E-4 1.0 0.629 0.7774 -4.0E-4 0.7774 -0.629 -4.0E-4 -0.0054 3.0E-4 0.0051 -2.855 0.14 2.715 -1.019 0.05 0.969 -0.952 0.047 0.906 13 H 1 0.9475 -0.2505 0.1987 0.0295 0.6873 0.7258 0.3184 0.6818 -0.6586 -0.0108 -2.0E-4 0.0109 -5.76 -0.081 5.841 -2.055 -0.029 2.084 -1.921 -0.027 1.948 14 H 1 0.9985 0.0547 0.0 -0.0547 0.9985 0.0057 3.0E-4 -0.0056 1.0 -0.6213 0.3106 0.3106 -83.366 41.683 41.684 -29.747 14.873 14.874 -27.808 13.904 13.904 15 C 13 0.3974 -0.4446 0.8027 0.9172 0.2198 -0.3323 -0.0287 0.8683 0.4952 -0.0481 0.0091 0.039 -25.65 4.856 20.794 -9.152 1.733 7.42 -8.556 1.62 6.936 16 H 1 -0.3974 0.4441 0.803 0.9172 0.2195 0.3325 -0.0286 0.8687 -0.4946 -0.0481 0.0091 0.039 -25.649 4.855 20.794 -9.152 1.733 7.42 -8.556 1.62 6.936 17 H 1 4.17391291e-01 3.45514254e-01 1.71363717e-05 1.83322281e+02 1.14568432e+01 9.01422824e+01 -2.23619575e-04 -6.06236782e-04 4.81627788e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 1 6 6 1 1 1 6 1 1 1 6 1 1 1 0.000041728 0.000016548 -0.000000031 -0.000011113 -0.000000144 -0.000000057 -0.000010067 0.000005656 0.000000011 0.000002102 0.000002807 0.000000063 0.000000882 -0.000002715 0.000000041 0.000000051 -0.000008487 -0.000000008 0.000003660 0.000002451 0.000000012 -0.000000682 -0.000000045 -0.000000006 0.000000944 0.000000001 -0.000000017 0.000001075 -0.000001588 -0.000000005 -0.000073694 -0.000021180 0.000000706 -0.000002831 0.000011949 -0.000002728 0.000017581 -0.000016370 -0.000000103 -0.000002723 0.000012083 0.000002128 0.000028013 -0.000003609 0.000000451 0.000002624 0.000000523 -0.000000554 0.000002778 0.000000229 0.000000061 -0.000000327 0.000001890 0.000000035 0.000073694 0.000013594 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -310.233359634049 -310.265882808296 -0.032523174247 -310.302960314039 -0.037077505743 -310.311267917181 -0.008307603142 -310.312101878083 -0.000833960902 -310.312519166019 -0.000417287937 -310.312596661291 -0.000077495272 -310.312634244862 -0.000037583570 -310.312651672718 -0.000017427856 -310.312660179927 -0.000008507209 -310.312662138254 -0.000001958327 -310.312662389740 -0.000000251486 -310.312662469982 -0.000000080243 -310.312662518996 -0.000000049014 -310.312662532083 -0.000000013086 -310.312662534277 -0.000000002194 -310.312662534778 -0.000000000501 -310.312662534857 -0.000000000079 -310.312662534866 -0.000000000009 -310.312662534868 -0.000000000002 -310.312662535 20 0.7565 3.066628122812e+02 -1.355272360586e+03 4.191376638767e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221163198 LenY= 3221133857 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. 0.7565 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 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. 5400 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=362779670. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.35D-14 1.75D-09 XBig12= 1.88D+02 6.89D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.35D-14 1.75D-09 XBig12= 1.64D+01 9.05D-01. 54 vectors produced by pass 2 Test12= 1.35D-14 1.75D-09 XBig12= 3.91D-01 1.20D-01. 54 vectors produced by pass 3 Test12= 1.35D-14 1.75D-09 XBig12= 6.85D-03 1.67D-02. 54 vectors produced by pass 4 Test12= 1.35D-14 1.75D-09 XBig12= 9.50D-05 2.25D-03. 54 vectors produced by pass 5 Test12= 1.35D-14 1.75D-09 XBig12= 1.16D-06 1.82D-04. 54 vectors produced by pass 6 Test12= 1.35D-14 1.75D-09 XBig12= 1.05D-08 1.57D-05. 32 vectors produced by pass 7 Test12= 1.35D-14 1.75D-09 XBig12= 7.18D-11 1.12D-06. 9 vectors produced by pass 8 Test12= 1.35D-14 1.75D-09 XBig12= 4.43D-13 7.42D-08. 3 vectors produced by pass 9 Test12= 1.35D-14 1.75D-09 XBig12= 3.00D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 422 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.332 11.461 90.144 0.001 0.002 48.163 158.621 13.929 111.877 0.001 0.003 57.186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H C C H H H C H H H C H H H 13 13 13 13 1 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.29154 0.06837 0.44673 -0.02852 -0.00160 0.00299 0.04703 0.00052 0.00559 0.00219 -0.06117 -0.01885 -0.01648 -0.01885 -0.33389 0.00588 0.00588 0.00616 -163.87496 38.42865 251.10284 -16.02958 -3.57529 1.67811 26.43320 1.15778 12.50251 4.88897 -34.38446 -42.12942 -36.82718 -42.12823 -187.67918 13.14329 13.14319 13.76046 -58.47466 13.71230 89.59974 -5.71975 -1.27575 0.59879 9.43202 0.41313 4.46121 1.74451 -12.26923 -15.03282 -13.14085 -15.03240 -66.96860 4.68985 4.68982 4.91007 -54.66280 12.81842 83.75889 -5.34689 -1.19259 0.55976 8.81717 0.38619 4.17039 1.63079 -11.46942 -14.05286 -12.28423 -14.05247 -62.60303 4.38413 4.38410 4.59000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.362209 -0.037102 -0.146234 0.011533 -0.000869 0.089771 -0.030416 0.000492 0.015925 0.007436 0.179509 -0.008578 0.003179 -0.008578 -0.618199 0.000093 0.000092 0.002542 0.292206 0.007876 0.421042 0.037133 0.001652 0.004845 0.011094 0.000084 -0.007164 -0.003957 -0.083719 0.004337 0.002172 0.004340 0.307694 0.020328 0.020349 -0.041439 0.070003 0.029225 -0.274808 -0.048666 -0.000784 -0.094616 0.019322 -0.000576 -0.008761 -0.003479 -0.095790 0.004241 -0.005351 0.004239 0.310504 -0.020421 -0.020441 0.038898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.036392 -0.017943 -0.538335 -0.000494 0.008734 -0.028933 -0.032139 0.002624 0.005054 -0.002782 0.034325 0.004932 -0.002357 0.004933 -0.050987 0.009350 0.009344 -0.017054 0.000005 -0.000000 -0.000028 -0.000000 0.000000 -0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000006 0.004326 -0.000002 -0.004325 -0.000013 -0.018662 0.018665 -0.000003 0.000011 -0.000001 0.000040 0.000004 0.000000 0.000005 -0.000000 0.000000 0.000000 -0.000000 0.000001 0.004455 0.000001 -0.004456 -0.000001 0.033225 -0.033213 -0.000012 0.9985 -0.0554 -0.0 0.0 -0.0 1.0 0.0554 0.9985 0.0 -0.3642 0.07 0.2942 -48.876 9.394 39.482 -17.44 3.352 14.088 -16.303 3.133 13.17 1 C 13 0.9438 0.3304 0.0 -0.3304 0.9438 1.0E-4 0.0 -1.0E-4 1.0 -0.0434 0.0142 0.0292 -5.821 1.9 3.922 -2.077 0.678 1.399 -1.942 0.634 1.308 2 C 13 0.8562 0.5167 0.0 0.0 -1.0E-4 1.0 -0.5167 0.8562 0.0 -0.4711 -0.2748 0.7459 -63.215 -36.877 100.091 -22.557 -13.158 35.715 -21.086 -12.301 33.387 3 C 13 0.0 -1.0E-4 1.0 0.9998 0.0193 -0.0 -0.0193 0.9998 1.0E-4 -0.0487 0.0115 0.0371 -6.531 1.546 4.984 -2.33 0.552 1.778 -2.178 0.516 1.663 4 C 13 0.7559 -0.6547 -0.0 0.0 -1.0E-4 1.0 0.6547 0.7559 0.0 -0.0084 -8.0E-4 0.0092 -4.499 -0.418 4.918 -1.606 -0.149 1.755 -1.501 -0.139 1.64 5 H 1 0.0 -1.0E-4 1.0 0.2946 0.9556 0.0 0.9556 -0.2946 -0.0 -0.0946 -0.0041 0.0987 -12.697 -0.547 13.243 -4.53 -0.195 4.726 -4.235 -0.182 4.418 6 C 13 0.8782 0.4783 0.0 -0.0 -0.0 1.0 -0.4783 0.8782 0.0 -0.0479 0.0193 0.0286 -6.43 2.593 3.838 -2.294 0.925 1.369 -2.145 0.865 1.28 7 C 13 -0.6791 0.734 0.0 0.0 -1.0E-4 1.0 0.734 0.6791 0.0 -0.0023 -6.0E-4 0.0029 -1.251 -0.307 1.558 -0.446 -0.11 0.556 -0.417 -0.103 0.52 8 H 1 0.0 -1.0E-4 1.0 -0.2049 0.9788 1.0E-4 0.9788 0.2049 0.0 -0.0088 -0.0082 0.017 -4.675 -4.387 9.061 -1.668 -1.565 3.233 -1.559 -1.463 3.023 9 H 1 0.2252 0.9743 1.0E-4 0.0 -1.0E-4 1.0 0.9743 -0.2252 -0.0 -0.0046 -0.0035 0.0081 -2.455 -1.856 4.311 -0.876 -0.662 1.538 -0.819 -0.619 1.438 10 H 1 -0.0 -1.0E-4 1.0 -0.1272 0.9919 1.0E-4 0.9919 0.1272 0.0 -0.0958 -0.0881 0.1839 -12.854 -11.825 24.679 -4.587 -4.219 8.806 -4.288 -3.944 8.232 11 C 13 0.9475 -0.2505 -0.1985 -0.0297 -0.6873 0.7258 0.3182 0.6819 0.6586 -0.0108 -2.0E-4 0.0109 -5.756 -0.083 5.839 -2.054 -0.029 2.083 -1.92 -0.028 1.948 12 H 1 2.0E-4 -0.0 1.0 0.6289 0.7775 -1.0E-4 0.7775 -0.6289 -2.0E-4 -0.0054 3.0E-4 0.0051 -2.855 0.142 2.714 -1.019 0.051 0.968 -0.952 0.047 0.905 13 H 1 0.9476 -0.2505 0.1984 0.0297 0.6871 0.726 0.3182 0.682 -0.6585 -0.0108 -2.0E-4 0.0109 -5.756 -0.083 5.839 -2.054 -0.03 2.083 -1.92 -0.028 1.948 14 H 1 0.9985 0.0548 0.0 -0.0548 0.9985 0.002 1.0E-4 -0.002 1.0 -0.621 0.3105 0.3105 -83.332 41.665 41.667 -29.735 14.867 14.868 -27.797 13.898 13.899 15 C 13 0.3975 -0.4444 0.8028 0.9172 0.2198 -0.3324 -0.0288 0.8684 0.495 -0.0481 0.0091 0.039 -25.639 4.854 20.785 -9.149 1.732 7.417 -8.552 1.619 6.933 16 H 1 -0.3975 0.4442 0.8029 0.9172 0.2197 0.3325 -0.0288 0.8686 -0.4947 -0.0481 0.0091 0.039 -25.639 4.854 20.785 -9.149 1.732 7.417 -8.552 1.619 6.933 17 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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1.703 7 0.698 1.658 1.373 8 0.779 1.435 0.905 9 0.850 1.262 0.672 10 0.940 1.068 0.480 11 0.976 0.998 0.423 0.200271e-52 -52.698381 -121.342508 0.664701e+16 15.822626 36.432943 0.116500e-65 -65.933675 -151.817898 1 0.883859e+01 0.946383 2.179127 2 0.203863e+01 0.309338 0.712277 3 0.173377e+01 0.238991 0.550296 4 0.856040e+00 -0.067506 -0.155438 5 0.787664e+00 -0.103659 -0.238684 6 0.766892e+00 -0.115266 -0.265409 7 0.614643e+00 -0.211377 -0.486713 8 0.423204e+00 -0.373450 -0.859900 9 0.333857e+00 -0.476440 -1.097043 10 0.260564e+00 -0.584086 -1.344907 11 0.238241e+00 -0.622984 -1.434473 0.386663e+03 2.587332 5.957553 1 0.935272e+01 0.970938 2.235667 2 0.259905e+01 0.414814 0.955145 3 0.230442e+01 0.362562 0.834831 4 0.149137e+01 0.173584 0.399692 5 0.143296e+01 0.156234 0.359742 6 0.141549e+01 0.150907 0.347476 7 0.129233e+01 0.111373 0.256447 8 0.115506e+01 0.062604 0.144151 9 0.110122e+01 0.041872 0.096415 10 0.106382e+01 0.026868 0.061867 11 0.105386e+01 0.022782 0.052458 0.100000e+01 0.000000 0.000000 0.429431e+08 7.632893 17.575387 0.400314e+06 5.602400 12.900003 A-TS-benzyne-fo_tight_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0609 0.8783 0.0001 1.3773 -43.2264 -47.2437 -51.6777 0.1130 -0.0000 0.0002 4.1562 0.1390 -4.2951 0.1130 -0.0000 0.0002 -11.5032 6.3751 0.0002 -1.5852 -1.7555 -0.0001 8.8628 0.4957 0.0002 -0.0006 -1519.6123 -293.4645 -69.6417 -2.2550 -0.0023 1.4550 -0.0045 -0.0016 -0.0069 -285.1146 -273.1180 -67.5354 -0.0007 0.0001 -1.3680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -310.3126625 0.756505 0. 0.14014 5.228E-9 5.183E-8 0.1489692 0.1577224 -310.1549402 -310.153996 -310.1980928 C01 [X(C8H10)] 0.4173959 0.3455366 0.0000245 -0.6013033 -0.4615454 -0.0000214 -0.156529 -0.2156564 -0.0000086 0.0000043 -0.000005 -0.0304609 0.1806114 0.159817 0.0000063 -0.0410953 0.243867 0.0000181 -0.0000046 0.0000197 -0.1268486 0.3749601 0.3863638 0.0000195 -0.1907007 -0.2252243 -0.0000081 -0.0000125 -0.000008 -0.100049 -0.1299284 -0.0774782 -0.0000051 -0.0215234 0.009352 0.0000079 -0.0000001 0.0000064 -0.1342366 0.0010449 -0.1140669 -0.0000043 0.0186227 -0.0407936 -0.0000065 0.0000005 -0.0000055 0.099346 0.1617844 0.074727 0.0000039 0.364669 0.1456351 0.0000126 0.0000168 0.0000107 -0.0968046 -0.0323761 -0.01275 -0.0000024 -0.0168876 -0.0121434 0.0000068 -0.0000014 0.0000057 -0.1314184 0.0135263 0.0763989 0.0000043 0.0796054 -0.0510453 -0.0000096 0.0000049 -0.0000097 0.1310659 -0.0280996 -0.0863594 -0.0000042 -0.1043499 -0.0279212 -0.0000072 -0.0000052 -0.0000065 0.1165743 -0.1292714 -0.0018023 0.000001 0.0650214 0.0755612 -0.0000025 0.0000054 -0.0000021 0.1258778 0.477994 0.2494851 0.0000138 -0.0475634 -0.0506678 -0.0000022 -0.0000178 -0.0000024 -0.0267922 0.1002424 -0.007647 0.0114868 0.0048316 0.0279437 -0.0202033 0.0254848 -0.0051935 0.0394762 0.0679998 -0.0465115 -0.0000029 0.0339487 0.0508259 -0.0000029 0.0000056 -0.0000014 0.0617353 0.100253 -0.0076396 -0.0114867 0.0048373 0.0279314 0.0202046 -0.0254789 0.0051909 0.0394796 -0.1397065 -0.1091174 -0.0000069 0.0360593 0.0727078 0.0000014 0.0000046 0.000001 0.0610567 -0.1494386 0.0023071 -0.0298972 0.0160855 0.0275796 0.0544429 -0.0488916 0.0496818 -0.0413074 -0.1494391 0.0022995 0.0298999 0.0160714 0.027611 -0.0544219 0.048895 -0.0496619 -0.04134 -0.1188531 -0.0264806 -0.0000045 -0.0611031 -0.0855628 -0.0000214 -0.0000096 -0.0000203 0.0546461 183.3318835|11.4602695|90.1442608|0.0007548|0.0021655|48.162575 -0.000000204 -0.000000093 -0.000000004 0.000000036 0.000000005 0.000000003 0.000000071 0.000000077 -0.000000001 -0.000000012 -0.000000023 0.000000002 -0.000000004 0.000000004 0.000000004 0.000000017 0.000000012 -0.000000003 -0.000000002 0.000000003 0.000000002 0.000000002 -0.000000001 0.000000004 0.000000007 0.000000003 -0.000000004 0.000000001 -0.000000002 0.000000001 0.000000245 0.000000001 -0.000000011 -0.000000015 0.000000003 0.000000008 -0.000000010 0.000000017 -0.000000007 -0.000000014 -0.000000012 0.000000006 -0.000000135 0.000000013 0.000000000 -0.000000008 0.000000005 0.000000014 0.000000006 -0.000000015 -0.000000017 0.000000019 0.000000003 0.000000005 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;11;15;5;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1093,-.1096,0;-.4944,1.1505,0;-.6397,-1.2041,-.0001;-1.8908,1.2,.0001;.0968,2.073,.0001;-2.0249,-1.2296,-.0001;-2.6517,.0234,0;-2.3962,2.1688,.0001;-2.6131,-2.1511,-.0001;-3.7433,.0831,0;1.9743,-.13,0;1.9853,.4055,.9503;2.0516,-1.2145,-.0002;1.9853,.4058,-.9502;3.9396,-.0029,0;4.2652,-.5125,.9134;4.2652,-.5122,-.9135;4.1727,1.0675,.0002; Gaussian 16 GINC-N7637 ZW519 A-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 48 C1[X(C8H10)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;11;15;5;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1093,-.1096,0;-.4944,1.1505,0;-.6397,-1.2041,-.0001;-1.8908,1.2,.0001;.0968,2.073,.0001;-2.0249,-1.2296,-.0001;-2.6517,.0234,0;-2.3962,2.1688,.0001;-2.6131,-2.1511,-.0001;-3.7433,.0831,0;1.9743,-.13,0;1.9853,.4055,.9503;2.0516,-1.2145,-.0002;1.9853,.4058,-.9502;3.9396,-.0029,0;4.2652,-.5125,.9134;4.2652,-.5122,-.9135;4.1727,1.0675,.0002; A-TS-benzyne-fo_tight_redo 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 12 12 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9697234.1.houk_pod_gold.q/Gau-25159.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 15 15 15 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 16 17 18 1.3972 1.3263 1.8651 1.3973 1.0956 1.3854 1.4011 1.0927 1.4011 1.0932 1.0932 1.0909 1.0872 1.0909 1.9695 1.0954 1.0954 1.0955 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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 12 13 13 14 11 11 11 16 16 17 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 15 14 15 15 16 17 18 17 18 18 120.0188 116.226 123.7552 117.6263 121.7438 120.6299 125.4364 120.8618 119.5747 119.5635 115.5217 123.6032 120.875 120.5351 119.7618 119.7032 90.2703 94.7082 90.2706 119.2807 121.1669 87.6058 119.2806 89.6203 87.6058 105.4604 105.4604 105.9865 112.9998 113.0285 113.0285 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 A32 A33 1 1 11 11 15 15 12 12 -1 -2 177.8761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.7729 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 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 12 12 12 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 18 16 17 18 16 17 18 -0.0001 180.0 -179.9995 0.0006 0.0001 179.9995 60.5899 -179.9946 -60.5792 -119.4094 0.0061 119.4214 0.0 -180.0 179.9999 0.0 -0.0001 179.9999 0.0 -180.0 180.0 0.0 0.0001 -179.9999 -180.0 0.0 59.4232 179.2325 -60.6722 -59.9045 59.9048 -179.9999 -179.2321 -59.4228 60.6725 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. -0.15408 0.00009 0.00137 0.01163 0.01819 0.01871 0.01958 0.02490 0.02657 0.02898 0.03132 0.03204 0.03667 0.04185 0.04195 0.04689 0.04978 0.05979 0.08451 0.08489 0.10231 0.10487 0.10807 0.10834 0.11270 0.11712 0.11998 0.12041 0.13060 0.15452 0.18768 0.19551 0.28878 0.35414 0.35733 0.35953 0.35967 0.36012 0.36046 0.36218 0.36423 0.36644 0.37451 0.41933 0.42803 0.48715 0.51100 0.55090 R15 R3 A17 A19 A25 1 0.63597 -0.57521 0.19935 0.19927 -0.18816 A22 A24 A18 R2 A1 Angle between quadratic step and forces= 86.53 degrees. 1 2 0.00002581 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64041 2.50638 3.52451 2.64050 2.07046 2.61803 2.64777 2.06492 2.64763 2.06594 2.06587 2.06151 2.05456 2.06151 3.72173 2.06995 2.06995 2.07014 2.09472 2.02853 2.15994 2.05297 2.12483 2.10539 2.18928 2.10944 2.08697 2.08678 2.01623 2.15728 2.10967 2.10373 2.09024 2.08921 1.57551 1.65297 1.57552 2.08184 2.11476 1.52901 2.08184 1.56417 1.52901 1.84063 1.84063 1.84981 1.97222 1.97272 1.97272 3.10452 3.20744 -0.00000 3.14159 -3.14158 0.00001 0.00000 3.14158 1.05749 -3.14150 -1.05731 -2.08409 0.00011 2.08430 -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 1.03713 3.12820 -1.05893 -1.04553 1.04554 -3.14159 -3.12819 -1.03712 1.05894 -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 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 -0.00001 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 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 -0.00001 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 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 2.64041 2.50638 3.52451 2.64050 2.07046 2.61803 2.64777 2.06492 2.64763 2.06594 2.06587 2.06151 2.05456 2.06151 3.72173 2.06995 2.06995 2.07014 2.09472 2.02853 2.15993 2.05297 2.12483 2.10539 2.18928 2.10944 2.08697 2.08678 2.01623 2.15728 2.10967 2.10373 2.09024 2.08921 1.57552 1.65297 1.57552 2.08184 2.11476 1.52901 2.08184 1.56417 1.52901 1.84063 1.84063 1.84981 1.97222 1.97272 1.97272 3.10452 3.20744 -0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 1.05744 -3.14155 -1.05736 -2.08414 0.00005 2.08424 -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 1.03713 3.12819 -1.05893 -1.04553 1.04553 -3.14159 -3.12819 -1.03713 1.05893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000097 0.000026 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -8.061178e-13 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 15 15 15 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 16 17 18 1.3972 1.3263 1.8651 1.3973 1.0956 1.3854 1.4011 1.0927 1.4011 1.0932 1.0932 1.0909 1.0872 1.0909 1.9695 1.0954 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 12 13 13 14 11 11 11 16 16 17 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 15 14 15 15 16 17 18 17 18 18 120.0188 116.226 123.7552 117.6263 121.7438 120.6299 125.4364 120.8618 119.5747 119.5635 115.5217 123.6032 120.875 120.5351 119.7618 119.7032 90.2703 94.7082 90.2706 119.2807 121.1669 87.6058 119.2806 89.6203 87.6058 105.4604 105.4604 105.9865 112.9998 113.0285 113.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 1 11 15 12 -1 177.8761 -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 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 12 12 12 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 18 16 17 18 16 17 -0.0001 -180.0 -179.9995 0.0006 0.0001 179.9995 60.5899 -179.9946 -60.5792 -119.4094 0.0061 119.4214 0.0 -180.0 179.9999 0.0 -0.0001 179.9999 0.0 -180.0 180.0 0.0 0.0001 -179.9999 -180.0 0.0 59.4232 179.2325 -60.6722 -59.9045 59.9048 -179.9999 -179.2321 -59.4228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 170 A 162 A 162 270 170 29 29 319.1673382985 18 18 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0081164058 0.000000 1.397242 0.000000 1.326317 2.359162 0.000000 2.390677 1.397292 2.710187 0.000000 2.182558 1.095638 3.358858 2.170906 0.000000 2.410225 2.829749 1.385400 2.433296 3.925386 0.000000 2.764162 2.433968 2.356887 1.401140 3.428537 1.401065 0.000000 3.386489 2.157221 3.802895 1.092709 2.494836 3.418656 2.160555 0.000000 3.402845 3.922994 2.188833 3.428078 5.018632 1.093250 2.174909 4.325402 0.000000 3.857359 3.419726 3.359902 2.163102 4.325031 2.162405 1.093213 2.482935 2.503805 0.000000 1.865090 2.781022 2.826071 4.087509 2.894442 4.147567 4.628483 4.938139 5.012863 5.721493 0.000000 2.165138 2.758048 3.222567 4.069182 2.692476 4.433774 4.748730 4.817577 5.346486 5.815771 1.090902 0.000000 2.234617 3.474985 2.691362 4.623038 3.824714 4.076536 4.863480 5.588336 4.757825 5.938379 1.087227 1.879443 0.000000 2.165142 2.757972 3.222639 4.069137 2.692329 4.433834 4.748741 4.817504 5.346570 5.815782 1.090902 1.900507 1.879442 0.000000 3.831811 4.581578 4.734265 5.953219 4.367620 6.089338 6.591339 6.697638 6.895858 7.683352 1.969454 2.211179 2.243308 2.211179 0.000000 4.274095 5.123782 5.036924 6.454664 4.989334 6.396350 6.997430 7.238546 7.129516 8.082307 2.495744 2.458044 2.495416 3.084457 1.095372 0.000000 4.274097 5.123741 5.036969 6.454635 4.989254 6.396391 6.997436 7.238497 7.129578 8.082314 2.495744 3.084457 2.495418 2.458042 1.095372 1.826829 0.000000 4.230477 4.667857 5.321642 6.064982 4.198070 6.609610 6.903796 6.660562 7.510444 7.976951 2.503437 2.475042 3.115513 2.475044 1.095473 1.827215 1.827215 0.000000 C8H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;11;15;5;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1093,-.1096,0;-.4944,1.1505,.0001;-.6397,-1.2041,-.0001;-1.8908,1.2,.0001;.0968,2.073,.0001;-2.0249,-1.2296,-.0001;-2.6517,.0234,0;-2.3962,2.1688,.0001;-2.6131,-2.1512,-.0001;-3.7433,.0831,0;1.9743,-.13,0;1.9853,.4056,.9503;2.0516,-1.2145,-.0002;1.9853,.4058,-.9502;3.9396,-.0029,0;4.2652,-.5124,.9134;4.2652,-.5122,-.9135;4.1727,1.0675,.0002; 5.6297266 0.9846652 0.8479290 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 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= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -310.312662534862 -310.312662535 1 0.7565 3.066628122521e+02 -1.355272360498e+03 4.191376638179e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221163198 LenY= 3221133857 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. 0.7565 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 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. 5400 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=362779670. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.35D-14 1.75D-09 XBig12= 1.88D+02 6.89D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.35D-14 1.75D-09 XBig12= 1.64D+01 9.05D-01. 54 vectors produced by pass 2 Test12= 1.35D-14 1.75D-09 XBig12= 3.91D-01 1.20D-01. 54 vectors produced by pass 3 Test12= 1.35D-14 1.75D-09 XBig12= 6.85D-03 1.67D-02. 54 vectors produced by pass 4 Test12= 1.35D-14 1.75D-09 XBig12= 9.50D-05 2.25D-03. 54 vectors produced by pass 5 Test12= 1.35D-14 1.75D-09 XBig12= 1.16D-06 1.82D-04. 54 vectors produced by pass 6 Test12= 1.35D-14 1.75D-09 XBig12= 1.05D-08 1.57D-05. 32 vectors produced by pass 7 Test12= 1.35D-14 1.75D-09 XBig12= 7.18D-11 1.12D-06. 9 vectors produced by pass 8 Test12= 1.35D-14 1.75D-09 XBig12= 4.43D-13 7.42D-08. 3 vectors produced by pass 9 Test12= 1.35D-14 1.75D-09 XBig12= 3.00D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 422 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.21 Bohr**3. 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