Gaussian 16 GINC-N7637 ZW519 B-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 32 32 176 (5D, 7F) def2SVP 51 51 51 51 51 51 51 51 51 51 C1[X(C9H10)] C1[X(C9H10)] C1[X(C9H10)] C1[X(C9H10)] C1[X(C9H10)] C1[X(C9H10)] C1[X(C9H10)] C1[X(C9H10)] C1[X(C9H10)] C1[X(C9H10)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 108.0963 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0804,.1754,.0559;-.8996,1.2993,-.0352;-.451,-1.0901,.1254;-2.2691,1.0286,-.0757;-.5271,2.3276,-.0778;-1.8276,-1.3588,.0899;-2.7291,-.2939,-.0143;-2.9798,1.8549,-.1562;-2.2211,-2.3807,.1434;-3.8052,-.489,-.0464;1.6603,.6207,.1296;2.2843,-.6564,-.4501;3.3834,-.0255,.1875;1.7473,1.5409,-.4534;1.6455,.7819,1.2117;2.2583,-.6463,-1.5445;1.721,-1.5103,-.013;4.1189,.5552,-.3761;3.6151,-.2305,1.2337; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9697235.1.houk_pod_gold.q/Gau-26744.inp" -scrdir="/work/9697235.1.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 B-TS-benzyne-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 1 12 12 1 1 1 12 12 12 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R19 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 2 3 11 4 5 6 7 8 7 9 10 12 14 15 13 16 17 18 19 1.3937 1.3204 1.7983 1.3966 1.0945 1.403 1.4016 1.0929 1.3991 1.0964 1.094 1.5351 1.0928 1.0941 1.4187 1.0948 1.1125 1.0935 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 11 11 11 13 13 16 12 12 18 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 14 15 14 15 15 13 16 17 16 17 17 18 19 19 127.6882 111.8327 120.4508 114.9536 124.0673 120.9787 117.2307 120.232 119.5536 120.2144 119.2301 121.9708 118.799 120.6588 119.3234 120.0176 99.9032 105.2912 93.6658 117.8171 120.104 113.8714 77.008 111.1162 106.5234 117.6177 123.8533 112.8208 121.7053 120.7945 116.8227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 1 1 14 14 14 15 15 15 11 11 16 16 17 17 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 12 12 12 12 12 12 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 4 5 4 5 6 6 12 14 15 12 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 13 16 17 13 16 17 13 16 17 18 19 18 19 18 19 -1.0084 179.2419 -179.0606 1.1897 0.7784 178.681 -153.8921 -31.2883 84.6826 27.8958 150.4996 -93.5295 0.5206 -179.4523 -179.7213 0.3059 -0.059 -179.9377 0.0808 179.9515 -179.9466 -0.0759 -0.3349 179.7954 179.5478 -0.322 -162.8382 82.271 -40.9757 83.9078 -30.983 -154.2296 -62.6873 -177.5781 59.1753 -100.033 89.7006 7.218 -163.0484 158.6231 -11.6433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 185 A 176 A 295 185 393.4281623479 19 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 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.23967 0.00047 0.00614 0.00987 0.01721 0.01764 0.01870 0.02010 0.02272 0.02477 0.02671 0.03194 0.03211 0.03456 0.03836 0.03959 0.04747 0.06045 0.06569 0.07622 0.08375 0.10201 0.10835 0.10864 0.11337 0.11635 0.11928 0.11956 0.12888 0.13605 0.19128 0.19346 0.19687 0.29057 0.33248 0.35299 0.35352 0.35492 0.35775 0.36149 0.36303 0.36441 0.36593 0.36687 0.36873 0.37255 0.42435 0.42635 0.49153 0.51363 0.60665 0.000000000e+00 0.00000000e+00 Linear search 1 2 0.00002033 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 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 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 2.63163 2.46645 3.67633 2.64346 2.06896 2.63015 2.65100 2.06533 2.64840 2.06765 2.06657 2.83372 2.06311 2.06311 2.74347 2.07102 2.07102 2.06289 2.06289 2.16998 1.97407 2.13913 2.01150 2.15712 2.11456 2.14073 2.10994 2.08534 2.08790 2.02337 2.16007 2.09975 2.11085 2.08383 2.08850 1.80332 1.63435 1.63436 2.08647 2.08647 2.03463 1.33007 1.96817 1.96817 2.07744 2.07743 1.95303 2.10610 2.10610 2.04508 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14156 -1.02063 1.02057 -0.00003 2.12096 -2.12103 -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 1.11649 -1.11650 1.35998 -0.66513 -2.89811 -1.35998 2.89810 0.66512 -1.69550 1.69551 0.20050 -2.69168 2.69168 -0.20049 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.63163 2.46645 3.67633 2.64346 2.06896 2.63015 2.65100 2.06533 2.64840 2.06765 2.06657 2.83372 2.06311 2.06311 2.74347 2.07102 2.07102 2.06289 2.06289 2.16998 1.97407 2.13913 2.01150 2.15712 2.11456 2.14073 2.10994 2.08534 2.08790 2.02337 2.16007 2.09975 2.11085 2.08383 2.08850 1.80332 1.63435 1.63435 2.08647 2.08647 2.03463 1.33007 1.96817 1.96817 2.07743 2.07743 1.95303 2.10610 2.10610 2.04508 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -1.02060 1.02060 0.00000 2.12100 -2.12099 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 1.11649 -1.11649 1.35998 -0.66512 -2.89810 -1.35998 2.89811 0.66512 -1.69551 1.69550 0.20050 -2.69168 2.69168 -0.20050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000070 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.889816e-12 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 R19 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 2 3 11 4 5 6 7 8 7 9 10 12 14 15 13 16 17 18 19 1.3926 1.3052 1.9454 1.3989 1.0948 1.3918 1.4029 1.0929 1.4015 1.0942 1.0936 1.4995 1.0917 1.0917 1.4518 1.0959 1.0959 1.0916 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 11 11 11 13 13 16 12 12 18 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 14 15 14 15 15 13 16 17 16 17 17 18 19 19 124.3307 113.1059 122.5634 115.2506 123.5938 121.1555 122.6546 120.8906 119.4813 119.628 115.9304 123.763 120.3066 120.943 119.3948 119.6622 103.3227 93.6415 93.6418 119.5459 119.5459 116.5759 76.2072 112.7678 112.7679 119.0283 119.0281 111.9003 120.6707 120.6707 117.1742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 1 14 14 14 15 15 15 11 11 16 16 17 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 12 12 12 12 12 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 4 5 4 5 6 6 12 14 15 12 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 13 16 17 13 16 17 13 16 17 18 19 18 19 18 0.0 -180.0 -180.0001 -0.0001 0.0 180.0001 -180.0017 -58.4778 58.4743 -0.0018 121.5221 -121.5258 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 -180.0003 63.9699 -63.9707 77.9209 -38.1089 -166.0494 -77.9212 166.049 38.1084 -97.1451 97.1454 11.4877 -154.2218 154.222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0095779709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0804,.1754,.0559;-.8996,1.2993,-.0352;-.451,-1.0901,.1254;-2.2691,1.0286,-.0758;-.5271,2.3276,-.0778;-1.8276,-1.3588,.0899;-2.7291,-.2939,-.0143;-2.9798,1.8549,-.1562;-2.2211,-2.3807,.1434;-3.8052,-.489,-.0464;1.6603,.6207,.1297;2.2843,-.6564,-.4501;3.3834,-.0255,.1875;1.7473,1.5409,-.4534;1.6455,.7819,1.2117;2.2583,-.6463,-1.5445;1.721,-1.5103,-.013;4.1189,.5552,-.3761;3.6151,-.2305,1.2337; 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4.6566613 0.9005701 0.7664170 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= 185 185 185 185 185 MxSgAt= 19 MxSgA2= 19. 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= 185 185 185 185 185 MxSgAt= 19 MxSgA2= 19. 1 0.0543 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5677 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176935. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.48D+02 8.94D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.27D+01 9.25D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 7.23D-01 2.24D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 1.18D-02 1.43D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.59D-04 2.11D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 2.04D-06 1.81D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.71D-08 1.36D-05. 33 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 1.23D-10 1.40D-06. 7 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 8.67D-13 7.03D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 6.30D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.56D-14 Solved reduced A of dimension 442 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.769 -41.099 108.776 2.051 1.944 54.371 188.990 -21.001 133.241 2.590 2.980 66.324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C H C C H H H C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 1 1 1 1 0.02578 -0.02059 -0.12672 0.00714 0.00119 -0.01021 -0.00644 -0.00044 -0.00018 -0.00058 0.03902 0.00179 0.04287 0.00075 0.00292 0.00025 0.00088 -0.00132 -0.00209 14.48978 -11.57453 -71.23098 4.01568 2.66329 -5.73967 -3.62118 -0.98517 -0.39696 -1.30172 21.93366 1.00725 24.09965 1.66756 6.53326 0.56820 1.96800 -2.95814 -4.68187 5.17031 -4.13008 -25.41698 1.43289 0.95033 -2.04806 -1.29213 -0.35153 -0.14165 -0.46449 7.82648 0.35941 8.59936 0.59503 2.33123 0.20275 0.70223 -1.05554 -1.67061 4.83327 -3.86085 -23.76010 1.33949 0.88838 -1.91455 -1.20790 -0.32862 -0.13241 -0.43421 7.31628 0.33598 8.03878 0.55624 2.17926 0.18953 0.65645 -0.98673 -1.56170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.062360 0.001642 -0.040669 -0.003778 0.000934 -0.027697 0.002568 0.000131 -0.002805 -0.001493 -0.055074 0.015889 0.029647 0.000950 0.001485 -0.000886 -0.008238 0.001902 -0.005832 -0.047658 -0.001017 -0.015328 -0.006402 -0.001688 0.005855 0.000003 -0.000280 0.000639 0.000824 0.034168 -0.012699 0.042643 -0.000023 0.000209 -0.000856 0.006559 0.002266 -0.003885 -0.014702 -0.000625 0.055996 0.010179 0.000754 0.021842 -0.002571 0.000149 0.002166 0.000669 0.020906 -0.003190 -0.072289 -0.000927 -0.001694 0.001742 0.001680 -0.004168 0.009718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -0.042821 -0.012257 -0.119545 -0.000703 0.001287 -0.001190 -0.007615 0.000460 0.002316 0.000025 0.006113 0.012911 0.117313 0.002412 0.001854 0.000377 0.000223 -0.002654 0.005839 0.000440 0.000155 -0.008608 -0.000381 0.000099 -0.002203 -0.000815 0.000032 -0.000041 -0.000079 -0.009358 -0.009201 -0.026157 0.001091 -0.001133 0.001704 0.002164 -0.007920 0.002950 -0.004429 0.000114 -0.006210 -0.001093 -0.000063 -0.001152 -0.000813 -0.000019 -0.000022 -0.000017 -0.003215 -0.013621 -0.027759 -0.001486 -0.002070 -0.001996 -0.000717 0.005672 0.003722 0.3225 0.9428 0.084 -0.0464 -0.0729 0.9963 0.9454 -0.3252 0.0202 -0.0627 -0.0144 0.0771 -8.414 -1.932 10.346 -3.002 -0.689 3.692 -2.807 -0.644 3.451 1 C 13 0.6678 0.7441 -0.0165 0.0088 0.0143 0.9999 0.7443 -0.6679 0.003 -0.012 -6.0E-4 0.0126 -1.613 -0.083 1.696 -0.576 -0.03 0.605 -0.538 -0.028 0.566 2 C 13 0.7426 0.6677 0.0515 -0.0169 -0.0581 0.9982 -0.6695 0.7421 0.0318 -0.1488 0.0565 0.0923 -19.962 7.582 12.379 -7.123 2.706 4.417 -6.659 2.529 4.129 3 C 13 0.2452 0.9671 0.0683 0.9692 -0.2463 0.0073 -0.0239 -0.0644 0.9976 -0.0067 -0.0036 0.0103 -0.893 -0.483 1.377 -0.319 -0.172 0.491 -0.298 -0.161 0.459 4 C 13 -0.3788 0.9249 0.0324 -0.0753 -0.0657 0.995 0.9224 0.3745 0.0946 -0.0022 8.0E-4 0.0015 -1.183 0.4 0.783 -0.422 0.143 0.279 -0.395 0.134 0.261 5 H 1 0.9983 0.0368 0.0451 -0.0397 0.997 0.0663 -0.0426 -0.0679 0.9968 -0.0278 0.0058 0.022 -3.736 0.782 2.954 -1.333 0.279 1.054 -1.246 0.261 0.985 6 C 13 0.624 0.7353 0.2646 -0.1645 -0.2074 0.9643 0.764 -0.6452 -0.0085 -0.0068 -0.0023 0.009 -0.906 -0.303 1.209 -0.323 -0.108 0.431 -0.302 -0.101 0.403 7 C 13 -0.5445 0.8375 0.0457 -0.0258 -0.0712 0.9971 0.8384 0.5418 0.0604 -6.0E-4 1.0E-4 4.0E-4 -0.31 0.08 0.23 -0.11 0.029 0.082 -0.103 0.027 0.077 8 H 1 0.8935 -0.4491 0.0044 0.4463 0.889 0.1027 -0.05 -0.0898 0.9947 -0.004 0.0018 0.0022 -2.118 0.96 1.158 -0.756 0.343 0.413 -0.706 0.32 0.386 9 H 1 0.9993 -0.0106 0.0365 -0.035 0.1141 0.9929 0.0147 0.9934 -0.1137 -0.0015 7.0E-4 8.0E-4 -0.798 0.357 0.441 -0.285 0.128 0.157 -0.266 0.119 0.147 10 H 1 0.9911 -0.0626 0.1171 -0.0956 0.2761 0.9564 0.0922 0.9591 -0.2676 -0.0566 0.0209 0.0357 -7.591 2.806 4.784 -2.709 1.001 1.707 -2.532 0.936 1.596 11 C 13 -0.162 0.8491 0.5028 0.5664 -0.3372 0.752 0.808 0.4066 -0.4263 -0.0232 -0.004 0.0272 -3.117 -0.538 3.655 -1.112 -0.192 1.304 -1.04 -0.18 1.219 12 C 13 0.7231 -0.6902 -0.027 0.1312 0.0989 0.9864 0.6781 0.7168 -0.1621 -0.0814 -0.0786 0.1599 -10.916 -10.541 21.457 -3.895 -3.761 7.657 -3.641 -3.516 7.157 13 C 13 -0.4993 0.6246 0.6005 0.4046 -0.4448 0.799 0.7662 0.6419 -0.0306 -0.0034 5.0E-4 0.0029 -1.803 0.242 1.562 -0.643 0.086 0.557 -0.602 0.081 0.521 14 H 1 -0.0135 0.545 0.8383 0.711 -0.5843 0.3913 0.7031 0.6013 -0.3796 -0.003 -7.0E-4 0.0037 -1.612 -0.353 1.965 -0.575 -0.126 0.701 -0.538 -0.118 0.655 15 H 1 -0.5826 0.6387 0.5026 0.7475 0.6639 0.0228 0.3191 -0.389 0.8642 -0.0028 -5.0E-4 0.0033 -1.478 -0.267 1.745 -0.527 -0.095 0.623 -0.493 -0.089 0.582 16 H 1 0.9783 -0.0239 -0.2056 0.2069 0.1433 0.9678 -0.0063 0.9894 -0.1451 -0.0087 0.002 0.0067 -4.641 1.086 3.555 -1.656 0.388 1.268 -1.548 0.362 1.186 17 H 1 0.4753 -0.2725 0.8365 0.6072 0.7897 -0.0878 0.6367 -0.5496 -0.5408 -0.0105 -4.0E-4 0.0109 -5.611 -0.216 5.827 -2.002 -0.077 2.079 -1.872 -0.072 1.944 18 H 1 -1.72966863e+00 8.76911589e-01 3.36728623e-02 2.76768612e+02 -4.10992520e+01 1.08775754e+02 2.05149153e+00 1.94365822e+00 5.43712966e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 1 6 6 1 1 1 6 6 6 1 1 1 1 1 1 0.002810837 0.002078309 -0.000030755 -0.000988494 -0.000714980 0.000008751 -0.002181602 0.000245680 -0.000079227 -0.000008105 0.000181263 -0.000006630 0.000103889 -0.000108321 0.000008526 0.000177553 -0.000855022 0.000062546 0.000116704 0.000182821 -0.000002669 -0.000080168 -0.000041236 -0.000002902 0.000016770 0.000050154 -0.000004592 0.000074749 -0.000071128 0.000011394 -0.003137273 -0.001104161 -0.000504173 -0.001116616 0.000660233 0.000254628 0.003006319 -0.000205617 0.000535158 0.000047847 -0.000005688 -0.000007750 0.000258301 -0.000023279 -0.000013532 0.000022763 -0.000082249 -0.000003390 0.000711943 0.000031244 -0.000155084 0.000080203 -0.000180069 -0.000015211 0.000084379 -0.000037954 -0.000055086 0.003137273 0.000863653 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.1161 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176942. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.35D+02 8.55D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.39D+01 7.75D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 6.05D-01 1.38D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 1.14D-02 1.62D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.62D-04 2.17D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 1.92D-06 1.73D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.46D-08 1.40D-05. 32 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 9.65D-11 1.30D-06. 8 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 6.61D-13 6.44D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 5.19D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.52D-14 Solved reduced A of dimension 442 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3246 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5705 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176963. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.19D+02 7.78D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.22D+01 9.65D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 5.90D-01 1.58D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 9.59D-03 2.01D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.15D-04 1.59D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 1.38D-06 1.48D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.20D-08 1.16D-05. 35 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 8.60D-11 1.11D-06. 8 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 5.68D-13 6.81D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 4.47D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.92D-15 Solved reduced A of dimension 445 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3771 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176942. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.26D+02 8.68D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.23D+01 9.11D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 5.86D-01 1.39D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 1.11D-02 1.62D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.36D-04 2.15D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 1.54D-06 1.74D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.34D-08 1.48D-05. 34 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 9.36D-11 1.05D-06. 8 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 6.02D-13 6.79D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 4.95D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 Solved reduced A of dimension 444 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4033 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176942. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.24D+02 8.59D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.20D+01 9.29D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 5.93D-01 1.44D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 1.08D-02 1.66D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.30D-04 2.09D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 1.47D-06 1.78D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.38D-08 1.57D-05. 35 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 9.32D-11 1.01D-06. 8 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 5.64D-13 7.02D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 4.55D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.88D-15 Solved reduced A of dimension 445 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4060 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176942. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.24D+02 8.58D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.20D+01 9.30D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 5.95D-01 1.45D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 1.08D-02 1.64D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.29D-04 2.10D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 1.46D-06 1.81D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.39D-08 1.58D-05. 35 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 9.32D-11 1.02D-06. 8 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 5.49D-13 7.97D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 4.26D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 445 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4060 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176942. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.24D+02 8.59D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.20D+01 9.30D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 5.95D-01 1.45D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 1.08D-02 1.64D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.29D-04 2.10D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 1.46D-06 1.81D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.39D-08 1.58D-05. 35 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 9.32D-11 1.02D-06. 8 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 5.49D-13 7.99D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 4.25D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.08D-15 Solved reduced A of dimension 445 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4060 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176942. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.24D+02 8.59D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.20D+01 9.30D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 5.95D-01 1.45D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 1.08D-02 1.64D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.29D-04 2.10D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 1.46D-06 1.81D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.39D-08 1.58D-05. 35 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 9.32D-11 1.02D-06. 8 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 5.49D-13 7.99D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 4.25D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.57D-15 Solved reduced A of dimension 445 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -348.288955474480 -348.328266586110 -0.039311111629 -348.377907655932 -0.049641069822 -348.386836073687 -0.008928417755 -348.388287498063 -0.001451424376 -348.389314496977 -0.001026998913 -348.389660888244 -0.000346391267 -348.389831522810 -0.000170634566 -348.389982996543 -0.000151473733 -348.390043609031 -0.000060612488 -348.390073871596 -0.000030262565 -348.390082159387 -0.000008287791 -348.390086065139 -0.000003905752 -348.390087861963 -0.000001796824 -348.390088216428 -0.000000354465 -348.390088308508 -0.000000092080 -348.390088329012 -0.000000020504 -348.390088331438 -0.000000002426 -348.390088331990 -0.000000000552 -348.390088332098 -0.000000000108 -348.390088332109 -0.000000000011 -348.390088332108 0.000000000001 -348.390088332 22 0.4060 3.443288642187e+02 -1.579802383025e+03 4.997533095347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152240 LenY= 3221117574 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. 0.4060 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176942. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.24D+02 8.59D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.20D+01 9.30D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 5.95D-01 1.45D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 1.08D-02 1.64D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.29D-04 2.10D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 1.46D-06 1.81D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.39D-08 1.58D-05. 35 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 9.32D-11 1.02D-06. 8 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 5.49D-13 7.99D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 4.25D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 445 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.348 -20.878 101.686 -0.000 -0.000 53.915 178.752 -20.947 129.924 -0.000 -0.000 65.011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C H C C H H H C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 1 1 1 1 0.17423 -0.05545 -0.34428 0.02548 0.00293 -0.01027 -0.02922 -0.00051 -0.00238 -0.00177 0.08880 0.00754 0.11445 0.00643 0.00643 0.00072 0.00072 -0.00444 -0.00444 97.93337 -31.16923 -193.51774 14.32491 6.54637 -5.77390 -16.42199 -1.13476 -5.32914 -3.96303 49.91394 4.23554 64.32932 14.36244 14.36206 1.61048 1.61042 -9.91238 -9.91228 34.94506 -11.12196 -69.05194 5.11148 2.33591 -2.06027 -5.85978 -0.40491 -1.90157 -1.41411 17.81054 1.51134 22.95430 5.12488 5.12474 0.57466 0.57464 -3.53698 -3.53695 32.66705 -10.39694 -64.55057 4.77828 2.18364 -1.92597 -5.47779 -0.37852 -1.77761 -1.32192 16.64950 1.41282 21.45795 4.79079 4.79067 0.53720 0.53718 -3.30641 -3.30638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.288270 0.017571 -0.090587 -0.007193 0.002005 -0.075280 0.012286 0.000516 -0.009174 -0.005295 -0.144317 0.006134 0.100189 0.004772 0.004772 -0.007609 -0.007608 -0.005731 -0.005731 -0.215041 0.001206 -0.093986 -0.025810 -0.002914 0.007022 0.001351 -0.000670 0.003001 0.003074 0.079264 0.020735 0.113992 0.002521 0.002521 0.006419 0.006418 -0.010740 -0.010739 -0.073229 -0.018777 0.184573 0.033003 0.000909 0.068259 -0.013637 0.000154 0.006173 0.002221 0.065052 -0.026869 -0.214181 -0.007293 -0.007293 0.001190 0.001191 0.016472 0.016470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -0.095435 -0.022396 -0.414794 -0.003414 0.005089 -0.007564 -0.025979 0.002086 0.006378 -0.000196 0.048735 0.042106 0.324995 0.004209 0.004209 -0.000555 -0.000555 0.007574 0.007573 -0.000001 -0.000000 0.000003 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000002 0.000001 0.000007 0.000992 -0.000992 0.005384 -0.005384 -0.021072 0.021073 0.000001 -0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000007 -0.000986 0.000987 -0.004941 0.004941 0.012360 -0.012361 0.1802 0.9836 -0.0 0.0 0.0 1.0 0.9836 -0.1802 -0.0 -0.2325 -0.0732 0.3058 -31.203 -9.827 41.03 -11.134 -3.506 14.64 -10.408 -3.278 13.686 1 C 13 0.0 0.0 1.0 0.5731 0.8195 -0.0 0.8195 -0.5731 0.0 -0.0188 -0.0145 0.0332 -2.52 -1.94 4.459 -0.899 -0.692 1.591 -0.84 -0.647 1.487 2 C 13 0.7057 0.7086 -0.0 0.0 0.0 1.0 0.7086 -0.7057 0.0 -0.5071 0.1846 0.3225 -68.046 24.768 43.278 -24.28 8.838 15.443 -22.698 8.262 14.436 3 C 13 0.1749 0.9846 -0.0 0.9846 -0.1749 -0.0 0.0 0.0 1.0 -0.0264 -0.0066 0.033 -3.545 -0.884 4.429 -1.265 -0.315 1.58 -1.182 -0.295 1.477 4 C 13 -0.5314 0.8471 -0.0 0.0 0.0 1.0 0.8471 0.5314 -0.0 -0.0061 9.0E-4 0.0052 -3.258 0.485 2.773 -1.163 0.173 0.99 -1.087 0.162 0.925 5 H 1 0.9959 0.0908 -0.0 -0.0908 0.9959 -0.0 0.0 0.0 1.0 -0.076 0.0077 0.0683 -10.194 1.035 9.16 -3.638 0.369 3.268 -3.4 0.345 3.055 6 C 13 0.6301 0.7765 -0.0 0.0 0.0 1.0 0.7765 -0.6301 0.0 -0.0197 -0.0136 0.0334 -2.647 -1.83 4.477 -0.945 -0.653 1.598 -0.883 -0.61 1.494 7 C 13 -0.6027 0.798 -0.0 0.0 0.0 1.0 0.798 0.6027 -0.0 -0.0022 2.0E-4 0.0021 -1.198 0.082 1.116 -0.427 0.029 0.398 -0.4 0.027 0.372 8 H 1 0.9193 -0.3934 -0.0 0.3934 0.9193 -0.0 0.0 0.0 1.0 -0.0119 0.0057 0.0062 -6.351 3.057 3.294 -2.266 1.091 1.175 -2.119 1.02 1.099 9 H 1 0.9997 0.0234 -0.0 0.0 0.0 1.0 -0.0234 0.9997 -0.0 -0.0053 0.0022 0.0031 -2.828 1.185 1.643 -1.009 0.423 0.586 -0.943 0.395 0.548 10 H 1 0.9789 -0.2041 -0.0 0.0 -0.0 1.0 0.2041 0.9789 0.0 -0.1545 0.0651 0.0894 -20.729 8.729 12.0 -7.397 3.115 4.282 -6.915 2.912 4.003 11 C 13 0.7651 -0.6439 1.0E-4 -1.0E-4 0.0 1.0 0.6439 0.7651 0.0 -0.0293 -0.0269 0.0562 -3.932 -3.606 7.537 -1.403 -1.287 2.69 -1.312 -1.203 2.514 12 C 13 0.7146 -0.6996 -0.0 -0.0 -0.0 1.0 0.6996 0.7146 0.0 -0.218 -0.2142 0.4322 -29.251 -28.741 57.992 -10.437 -10.255 20.693 -9.757 -9.587 19.344 13 C 13 -0.1298 0.1499 0.9801 -0.5934 0.7802 -0.1979 0.7944 0.6073 0.0124 -0.0076 -4.0E-4 0.008 -4.042 -0.23 4.271 -1.442 -0.082 1.524 -1.348 -0.077 1.425 14 H 1 0.1299 -0.1499 0.9801 -0.5934 0.7802 0.198 0.7944 0.6073 -0.0123 -0.0076 -4.0E-4 0.008 -4.042 -0.23 4.271 -1.442 -0.082 1.524 -1.348 -0.077 1.425 15 H 1 0.8828 -0.1057 -0.4578 0.4261 0.5904 0.6854 -0.1978 0.8001 -0.5663 -0.0103 3.0E-4 0.0101 -5.514 0.15 5.364 -1.968 0.054 1.914 -1.839 0.05 1.789 16 H 1 0.8827 -0.1058 0.4578 -0.4262 -0.5905 0.6854 -0.1978 0.8001 0.5663 -0.0103 3.0E-4 0.0101 -5.514 0.15 5.364 -1.967 0.054 1.914 -1.839 0.05 1.789 17 H 1 0.6416 -0.6067 0.4693 0.607 0.7756 0.173 -0.469 0.1739 0.8659 -0.0283 -0.0021 0.0304 -15.105 -1.097 16.202 -5.39 -0.392 5.781 -5.038 -0.366 5.405 18 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -348.3900883 0.406007 0. 0.033818 4.73E-9 8.464E-8 0.1569976 0.1655849 -348.2245035 -348.2235593 -348.2675099 C01 [X(C9H10)] 0.8464692 0.4991706 0.0946231 -1.1367388 -0.8049136 -0.1476364 -0.6701439 -0.5560818 -0.0939598 -0.126287 -0.0964341 -0.0582236 0.5788027 0.3071734 0.0614715 0.1902475 0.4183859 0.0885134 0.0429518 0.0906628 -0.1032825 1.1172847 0.7370315 0.1397642 -0.3767596 -0.3172414 -0.0357337 -0.0366265 -0.0152485 -0.1384502 -0.1098206 -0.0879338 -0.0132698 -0.1038587 -0.0827659 0.0080254 -0.0157915 0.0083188 -0.1444777 -0.0249971 -0.1191779 -0.02123 0.0548273 -0.0646814 -0.0255618 0.0063269 -0.0287627 0.0986586 0.139947 0.0803039 0.0173098 0.7539254 0.3865821 0.0924709 0.1239892 0.0800795 -0.0947882 -0.0905236 -0.014363 -0.0016923 -0.0760073 -0.045979 0.0106768 -0.0114542 0.0118109 -0.120567 0.0082791 0.1087806 0.0149518 0.0958745 -0.0102512 -0.0207645 0.012908 -0.0205273 0.1289864 -0.0164263 -0.0789142 -0.0146753 -0.1394137 -0.0886617 -0.0327562 -0.0242562 -0.0316433 0.0965267 -0.1803114 -0.0477419 -0.0131749 0.0556774 0.0879967 -0.0048249 0.0032036 -0.0067272 0.1239245 0.6149185 0.4643352 0.0841122 0.6592507 0.0929579 0.0205225 0.1149652 0.0169317 0.0447783 0.7892169 0.1162432 0.0326612 -0.4238231 -0.0313816 -0.0150749 -0.0528568 -0.0051361 0.0127678 -1.5649203 -0.3924898 -0.0932593 -0.5441334 -0.1233986 -0.0494584 -0.1172514 -0.0466647 0.1161855 0.0674247 0.0049135 0.019135 0.0884483 0.0127731 0.0177956 0.0078021 0.0155764 0.0287118 0.0678047 0.0109467 -0.0149822 0.0869178 0.0235438 -0.016092 0.0216053 -0.0168077 0.0175607 -0.0235818 -0.0780486 -0.0455565 0.0725898 0.035073 -0.0278092 -0.0205581 -0.0383182 -0.0088183 -0.0258771 -0.0896429 0.0179583 0.06162 0.0116064 0.0365216 0.0407637 0.0414766 0.0169513 -0.1056125 -0.0599344 -0.0037613 0.1050365 0.1186909 0.0387289 0.0282048 0.0492112 -0.0007792 -0.1048689 -0.0565677 -0.018126 0.1097246 0.1328329 0.0087803 0.0023614 -0.0077979 -0.0156648 205.1652541|20.5109321|100.529324|6.0303625|7.7593971|55.2549996 -0.000000005 -0.000000021 -0.000000005 -0.000000064 -0.000000063 -0.000000013 0.000000061 -0.000000045 -0.000000004 -0.000000052 -0.000000137 -0.000000009 -0.000000118 -0.000000040 -0.000000022 0.000000076 -0.000000117 -0.000000015 0.000000018 -0.000000160 -0.000000034 -0.000000096 -0.000000170 -0.000000036 0.000000130 -0.000000139 -0.000000010 0.000000026 -0.000000218 -0.000000037 -0.000000026 0.000000079 0.000000013 0.000000046 0.000000113 0.000000008 -0.000000003 0.000000168 0.000000046 -0.000000061 0.000000076 0.000000026 -0.000000051 0.000000072 0.000000025 0.000000072 0.000000099 0.000000010 0.000000081 0.000000104 0.000000012 -0.000000017 0.000000202 0.000000023 -0.000000016 0.000000195 0.000000022 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1568,.1586,.0018;-.9603,1.2843,.1652;-.6122,-1.0481,-.1977;-2.3377,1.0484,.1026;-.5652,2.2916,.332;-1.9722,-1.3355,-.2682;-2.838,-.2446,-.1114;-3.0324,1.8836,.2221;-2.3738,-2.3396,-.4347;-3.9194,-.4012,-.1561;1.7448,.5573,.0999;2.3893,-.7818,-.1003;3.5133,.1224,.0635;1.7097,1.2671,-.7289;1.6759,.9767,1.1055;2.1878,-1.2057,-1.0906;2.1548,-1.4897,.7028;4.0353,.5253,-.8065;4.0014,.2339,1.0336; Gaussian 16 GINC-N7637 ZW519 B-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 51 C1[X(C9H10)] 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1568,.1586,.0018;-.9603,1.2843,.1652;-.6122,-1.0481,-.1977;-2.3377,1.0484,.1026;-.5652,2.2916,.332;-1.9722,-1.3355,-.2682;-2.838,-.2446,-.1114;-3.0324,1.8836,.2221;-2.3738,-2.3396,-.4347;-3.9194,-.4012,-.1561;1.7448,.5573,.0999;2.3893,-.7818,-.1003;3.5133,.1224,.0635;1.7097,1.2671,-.7289;1.6759,.9767,1.1055;2.1878,-1.2057,-1.0906;2.1548,-1.4897,.7028;4.0353,.5253,-.8065;4.0014,.2339,1.0336; B-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 19 12 12 12 12 1 12 12 1 1 1 12 12 12 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9697235.1.houk_pod_gold.q/Gau-26745.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 2 3 11 4 5 6 7 8 7 9 10 12 14 15 13 16 17 18 19 1.3926 1.3052 1.9454 1.3989 1.0948 1.3918 1.4029 1.0929 1.4015 1.0942 1.0936 1.4995 1.0917 1.0917 1.4518 1.0959 1.0959 1.0916 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 11 11 11 13 13 16 12 12 18 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 14 15 14 15 15 13 16 17 16 17 17 18 19 19 124.3307 113.1059 122.5634 115.2506 123.5938 121.1555 122.6546 120.8906 119.4813 119.628 115.9304 123.763 120.3066 120.943 119.3948 119.6622 103.3227 93.6415 93.6418 119.5459 119.5459 116.5759 76.2072 112.7678 112.7679 119.0283 119.0281 111.9003 120.6707 120.6707 117.1742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 1 1 14 14 14 15 15 15 11 11 16 16 17 17 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 12 12 12 12 12 12 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 4 5 4 5 6 6 12 14 15 12 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 13 16 17 13 16 17 13 16 17 18 19 18 19 18 19 0.0 180.0 179.9999 -0.0001 0.0 -179.9999 179.9983 -58.4778 58.4743 -0.0018 121.5221 -121.5258 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 0.0 179.9997 63.9699 -63.9707 77.9209 -38.1089 -166.0494 -77.9212 166.049 38.1084 -97.1451 97.1454 11.4877 -154.2218 154.222 -11.4875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.23967 0.00047 0.00614 0.00987 0.01721 0.01764 0.01870 0.02010 0.02272 0.02477 0.02671 0.03194 0.03211 0.03456 0.03836 0.03959 0.04747 0.06045 0.06569 0.07622 0.08375 0.10201 0.10835 0.10864 0.11337 0.11635 0.11928 0.11956 0.12888 0.13605 0.19128 0.19346 0.19687 0.29057 0.33248 0.35299 0.35352 0.35492 0.35775 0.36149 0.36303 0.36441 0.36593 0.36687 0.36873 0.37255 0.42435 0.42635 0.49153 0.51363 0.60665 A23 R3 A1 R2 A2 1 0.53482 -0.50111 -0.21580 0.19323 0.18735 D35 D31 A17 D38 D41 Angle between quadratic step and forces= 51.16 degrees. 1 2 0.00002033 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 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 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 2.63163 2.46645 3.67633 2.64346 2.06896 2.63015 2.65100 2.06533 2.64840 2.06765 2.06657 2.83372 2.06311 2.06311 2.74347 2.07102 2.07102 2.06289 2.06289 2.16998 1.97407 2.13913 2.01150 2.15712 2.11456 2.14073 2.10994 2.08534 2.08790 2.02337 2.16007 2.09975 2.11085 2.08383 2.08850 1.80332 1.63435 1.63436 2.08647 2.08647 2.03463 1.33007 1.96817 1.96817 2.07744 2.07743 1.95303 2.10610 2.10610 2.04508 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14156 -1.02063 1.02057 -0.00003 2.12096 -2.12103 -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 1.11649 -1.11650 1.35998 -0.66513 -2.89811 -1.35998 2.89810 0.66512 -1.69550 1.69551 0.20050 -2.69168 2.69168 -0.20049 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.63163 2.46645 3.67633 2.64346 2.06896 2.63015 2.65100 2.06533 2.64840 2.06765 2.06657 2.83372 2.06311 2.06311 2.74347 2.07102 2.07102 2.06289 2.06289 2.16998 1.97407 2.13913 2.01150 2.15712 2.11456 2.14073 2.10994 2.08534 2.08790 2.02337 2.16007 2.09975 2.11085 2.08383 2.08850 1.80332 1.63435 1.63435 2.08647 2.08647 2.03463 1.33007 1.96817 1.96817 2.07743 2.07743 1.95303 2.10610 2.10610 2.04508 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -1.02060 1.02060 0.00000 2.12100 -2.12099 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 1.11649 -1.11649 1.35998 -0.66512 -2.89810 -1.35998 2.89811 0.66512 -1.69551 1.69550 0.20050 -2.69168 2.69168 -0.20050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000070 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.890724e-12 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 R19 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 2 3 11 4 5 6 7 8 7 9 10 12 14 15 13 16 17 18 19 1.3926 1.3052 1.9454 1.3989 1.0948 1.3918 1.4029 1.0929 1.4015 1.0942 1.0936 1.4995 1.0917 1.0917 1.4518 1.0959 1.0959 1.0916 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 11 11 11 13 13 16 12 12 18 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 14 15 14 15 15 13 16 17 16 17 17 18 19 19 124.3307 113.1059 122.5634 115.2506 123.5938 121.1555 122.6546 120.8906 119.4813 119.628 115.9304 123.763 120.3066 120.943 119.3948 119.6622 103.3227 93.6415 93.6418 119.5459 119.5459 116.5759 76.2072 112.7678 112.7679 119.0283 119.0281 111.9003 120.6707 120.6707 117.1742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 1 14 14 14 15 15 15 11 11 16 16 17 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 12 12 12 12 12 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 4 5 4 5 6 6 12 14 15 12 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 13 16 17 13 16 17 13 16 17 18 19 18 19 18 0.0 -180.0 -180.0001 -0.0001 0.0 180.0001 -180.0017 -58.4778 58.4743 -0.0018 121.5221 -121.5258 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 -180.0003 63.9699 -63.9707 77.9209 -38.1089 -166.0494 -77.9212 166.049 38.1084 -97.1451 97.1454 11.4877 -154.2218 154.222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 185 A 176 A 176 295 185 32 32 387.3395962438 19 19 19 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 -0.0094753043 0.000000 1.392597 0.000000 1.305192 2.386000 0.000000 2.357567 1.398858 2.731841 0.000000 2.196641 1.094847 3.381810 2.177203 0.000000 2.366651 2.841643 1.391815 2.440073 3.936479 0.000000 2.713707 2.437166 2.367950 1.402851 3.434381 1.401474 0.000000 3.360526 2.157800 3.824756 1.092925 2.503205 3.424469 2.162964 0.000000 3.368461 3.935745 2.197046 3.430516 5.030590 1.094155 2.170006 4.324426 0.000000 3.807274 3.420549 3.370121 2.160991 4.329008 2.162636 1.093579 2.479915 2.494818 0.000000 1.945429 2.801852 2.867321 4.111947 2.897841 4.187408 4.657233 4.959426 5.063617 5.750420 0.000000 2.716206 3.944518 3.014941 5.073047 4.285026 4.399788 5.254891 6.050108 5.022527 6.320464 1.499538 0.000000 3.670861 4.623194 4.296350 5.924014 4.627271 5.685671 6.364347 6.780427 6.400577 7.454394 1.821602 1.451781 0.000000 2.290503 2.815772 3.321731 4.137696 2.711049 4.532360 4.831994 4.875635 5.456159 5.898975 1.091750 2.248360 2.278512 0.000000 2.290507 2.815751 3.321754 4.137683 2.711005 4.532380 4.831998 4.875613 5.456186 5.898979 1.091750 2.248360 2.278515 1.857504 0.000000 2.924390 4.205685 2.943180 5.194714 4.672656 4.242535 5.209739 6.206275 4.745944 6.230464 2.172939 1.095935 2.202914 2.544492 3.138120 0.000000 2.924399 4.205675 2.943214 5.194709 4.672634 4.242564 5.209750 6.206263 4.745983 6.230475 2.172940 1.095934 2.202913 3.138122 2.544491 1.816075 0.000000 4.285006 5.145492 4.944234 6.458708 5.057643 6.312066 6.951100 7.270157 7.030042 8.034805 2.463479 2.217243 1.091633 2.442281 3.070145 2.547577 3.142289 0.000000 4.285013 5.145486 4.944254 6.458706 5.057625 6.312086 6.951109 7.270149 7.030068 8.034815 2.463482 2.217243 1.091633 3.070145 2.442289 3.142290 2.547574 1.863272 0.000000 C9H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1328,.1558,0;.9329,1.2957,0;.5922,-1.0659,0;2.3113,1.0572,0;.5344,2.3154,0;1.9533,-1.3564,0;2.8158,-.2518,0;3.0034,1.9031,0;2.3581,-2.373,0;3.8978,-.4099,0;-1.7704,.5589,0;-2.4108,-.7971,0;-3.5378,.118,0;-1.7202,1.1305,.9288;-1.7202,1.1306,-.9287;-2.1909,-1.37,.908;-2.1909,-1.3699,-.9081;-4.0437,.3783,.9317;-4.0437,.3784,-.9316; 4.6566613 0.9005701 0.7664170 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= 185 185 185 185 185 MxSgAt= 19 MxSgA2= 19. 1 open 1 1 1 -348.390088332108 -348.390088332 1 0.4060 3.443288642781e+02 -1.579802382563e+03 4.997533090132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152240 LenY= 3221117574 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. 0.4060 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176942. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.24D+02 8.59D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 2.20D+01 9.30D-01. 57 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 5.95D-01 1.45D-01. 57 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 1.08D-02 1.64D-02. 57 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 1.29D-04 2.10D-03. 57 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 1.46D-06 1.81D-04. 57 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 1.39D-08 1.58D-05. 35 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 9.32D-11 1.02D-06. 8 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 5.49D-13 7.99D-08. 3 vectors produced by pass 9 Test12= 1.54D-14 1.67D-09 XBig12= 4.25D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 445 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.348 -20.878 101.686 -0.000 -0.000 53.915 178.752 -20.947 129.924 -0.000 -0.000 65.011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C H C C H H H C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 1 1 1 1 0.17423 -0.05545 -0.34428 0.02548 0.00293 -0.01027 -0.02922 -0.00051 -0.00238 -0.00177 0.08880 0.00754 0.11445 0.00643 0.00643 0.00072 0.00072 -0.00444 -0.00444 97.93339 -31.16921 -193.51774 14.32491 6.54636 -5.77387 -16.42200 -1.13476 -5.32916 -3.96303 49.91393 4.23553 64.32930 14.36244 14.36207 1.61048 1.61043 -9.91237 -9.91227 34.94507 -11.12195 -69.05194 5.11148 2.33590 -2.06026 -5.85978 -0.40491 -1.90158 -1.41411 17.81053 1.51134 22.95429 5.12488 5.12474 0.57466 0.57464 -3.53698 -3.53694 32.66706 -10.39693 -64.55057 4.77828 2.18363 -1.92595 -5.47779 -0.37851 -1.77762 -1.32193 16.64950 1.41282 21.45794 4.79080 4.79067 0.53720 0.53718 -3.30641 -3.30638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.288270 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