Gaussian 16 GINC-N7011 ZW519 B-TS-cyclopropane-allene-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 34 34 196 (5D, 7F) def2SVP 63 63 63 63 63 63 63 C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] 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;10;11;12;13;15;17;4;5;6;7;8;9;14;16;18;19;20;21;22;23/rA:23nC0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7855,-.4951,-.3447;-2.5149,.4577,.5749;-3.6414,-.0213,-.19;-1.7442,-.2509,-1.4115;-2.161,1.4897,.4322;-2.4576,.1573,1.6271;-1.8581,-1.5603,-.1213;-3.9547,.4897,-1.1011;-4.2833,-.819,.1888;.0043,-.1761,-.0688;.4367,1.0977,-.2376;.7443,-1.2571,.2546;1.8198,1.3311,.3171;-.0055,1.7864,-.9656;2.2397,-1.1888,.0137;.3374,-2.1173,.7958;2.7405,.2405,-.2829;1.8281,1.2508,1.4189;2.1996,2.3322,.0626;2.5661,-1.8727,-.7904;2.7208,-1.5696,.9327;2.7784,.3991,-1.373;3.7733,.3548,.0861; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542630.1.houk_pod_xgold.q/Gau-12827.inp" -scrdir="/work/9542630.1.houk_pod_xgold.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-cyclopropane-allene-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 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 -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 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 15 15 15 17 17 2 4 7 10 3 5 6 8 9 11 12 13 14 15 16 17 18 19 17 20 21 22 23 1.5117 1.0952 1.0908 1.8388 1.4434 1.1003 1.0957 1.0906 1.0917 1.3557 1.3494 1.5083 1.0955 1.5162 1.0947 1.5483 1.1048 1.1005 1.5432 1.1049 1.105 1.1023 1.1027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 4 4 7 1 1 1 3 3 5 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 4 7 10 7 10 10 3 5 6 5 6 6 8 9 9 11 12 12 13 14 14 15 16 16 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 118.0475 117.3101 105.6057 114.8201 94.0531 101.7365 81.0866 110.9214 112.7127 119.5722 117.2999 111.4006 120.7591 121.164 117.5995 117.0497 115.5166 127.4182 113.0859 123.0069 121.1463 117.8182 122.9687 118.7222 107.0809 111.2465 111.85 109.3177 110.2392 107.1102 113.0981 112.2795 106.3628 109.7265 109.7378 105.2673 112.6429 107.5994 110.7466 109.5406 109.6122 106.4886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 4 7 7 7 10 10 10 2 2 4 4 7 7 1 1 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 10 10 16 16 16 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 3 5 6 3 5 6 3 5 6 11 12 11 12 11 12 8 9 8 9 8 9 13 14 13 14 15 16 15 16 17 18 19 17 18 19 17 20 21 17 20 21 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 23 67.0596 -51.2904 -176.9872 -77.0754 164.5747 38.8778 170.4722 52.1222 -73.5746 -55.5766 125.747 65.035 -113.6413 -178.5718 2.7519 -90.3394 97.7788 18.7228 -153.159 158.6297 -13.252 166.3691 -32.3076 -15.135 146.1883 158.5577 -29.5934 -19.958 151.891 52.186 -67.2058 173.0583 -109.5271 131.0811 11.3452 12.8488 -111.9917 133.3709 -159.3556 75.804 -38.8334 -56.782 64.05 -179.9375 63.844 -175.3239 -59.3115 -178.6704 -57.8384 58.1741 25.3241 -94.3906 149.1102 151.5375 31.8228 -84.6764 -93.2577 147.0275 30.5284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 205 A 196 A 323 205 432.0229918023 23 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 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.19201 0.00050 0.00182 0.00429 0.00553 0.00769 0.00886 0.01133 0.01580 0.01791 0.02039 0.02842 0.03283 0.03534 0.03788 0.03902 0.03951 0.04174 0.04384 0.05000 0.05597 0.06204 0.06383 0.06564 0.07216 0.07725 0.08011 0.08112 0.09026 0.09521 0.10138 0.10225 0.10591 0.11005 0.11222 0.11924 0.13013 0.13613 0.17677 0.18376 0.20507 0.24925 0.26182 0.26939 0.31037 0.32671 0.33219 0.33533 0.33604 0.33877 0.34008 0.34316 0.35131 0.35344 0.35490 0.35615 0.36420 0.36532 0.36679 0.36781 0.36935 0.43387 0.49595 5.967448757e-16 0.00000000e+00 Linear search 1 2 0.00003363 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.82686 2.06326 2.05960 3.80953 2.76812 2.07132 2.06963 2.06232 2.06280 2.57644 2.56604 2.85014 2.06933 2.86132 2.07032 2.91988 2.08832 2.07932 2.90842 2.08704 2.08980 2.08326 2.08208 2.09129 2.08486 1.84190 2.04734 1.56536 1.62264 1.31933 1.99284 1.99827 2.06362 2.05845 1.95105 2.09877 2.10032 2.04624 2.03589 2.04728 2.19998 2.00361 2.14488 2.11563 2.07758 2.13678 2.06401 1.87296 1.93950 1.94811 1.91110 1.92610 1.86648 1.97370 1.95128 1.85982 1.91982 1.91602 1.83704 1.96576 1.88097 1.93004 1.91033 1.91368 1.85969 1.36757 -0.63679 -2.91735 -1.40010 2.87872 0.59817 3.09178 1.08742 -1.19313 -0.91735 2.23242 1.19405 -1.93936 -3.04141 0.10837 -1.70827 1.73339 0.21167 -2.62985 2.64842 -0.19311 2.91177 -0.43637 -0.23882 2.69622 2.83650 -0.41233 -0.29604 2.73831 0.86406 -1.22485 2.97643 -2.07478 2.11950 0.03759 0.12346 -2.05488 2.23004 -2.91538 1.18946 -0.80880 -0.99670 1.11221 3.13853 1.11026 -3.06401 -1.03769 -3.12289 -1.01398 1.01234 0.52358 -1.56844 2.68063 2.71889 0.62687 -1.40723 -1.55076 2.64040 0.60630 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 0.00006 0.00006 0.00006 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 0.00006 0.00006 0.00006 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 2.82686 2.06326 2.05960 3.80953 2.76812 2.07132 2.06963 2.06232 2.06280 2.57644 2.56604 2.85014 2.06933 2.86132 2.07032 2.91988 2.08832 2.07932 2.90842 2.08704 2.08980 2.08326 2.08208 2.09129 2.08486 1.84190 2.04734 1.56536 1.62264 1.31933 1.99284 1.99827 2.06362 2.05846 1.95105 2.09877 2.10032 2.04624 2.03589 2.04728 2.19998 2.00361 2.14488 2.11563 2.07758 2.13678 2.06401 1.87296 1.93950 1.94811 1.91110 1.92610 1.86648 1.97370 1.95128 1.85982 1.91982 1.91602 1.83704 1.96576 1.88097 1.93004 1.91033 1.91368 1.85969 1.36757 -0.63679 -2.91734 -1.40009 2.87873 0.59818 3.09179 1.08743 -1.19312 -0.91729 2.23249 1.19411 -1.93930 -3.04135 0.10843 -1.70827 1.73339 0.21167 -2.62985 2.64841 -0.19311 2.91177 -0.43638 -0.23882 2.69622 2.83650 -0.41233 -0.29604 2.73831 0.86406 -1.22484 2.97643 -2.07478 2.11950 0.03759 0.12346 -2.05488 2.23004 -2.91538 1.18946 -0.80880 -0.99670 1.11221 3.13853 1.11026 -3.06401 -1.03769 -3.12289 -1.01398 1.01234 0.52357 -1.56845 2.68063 2.71889 0.62687 -1.40724 -1.55076 2.64040 0.60629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000156 0.000034 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.933295e-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 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 15 15 15 17 17 2 4 7 10 3 5 6 8 9 11 12 13 14 15 16 17 18 19 17 20 21 22 23 1.4959 1.0918 1.0899 2.0159 1.4648 1.0961 1.0952 1.0913 1.0916 1.3634 1.3579 1.5082 1.095 1.5141 1.0956 1.5451 1.1051 1.1003 1.5391 1.1044 1.1059 1.1024 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 4 4 7 1 1 1 3 3 5 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 4 7 10 7 10 10 3 5 6 5 6 6 8 9 9 11 12 12 13 14 14 15 16 16 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 119.822 119.4535 105.5329 117.3039 89.6885 92.9705 75.5918 114.1815 114.4922 118.237 117.9408 111.787 120.2507 120.3397 117.2411 116.648 117.3006 126.0495 114.7985 122.8927 121.2169 119.0363 122.4285 118.259 107.3126 111.1253 111.6185 109.4981 110.3574 106.9416 113.0847 111.8002 106.5599 109.9973 109.7797 105.2544 112.6297 107.7714 110.5831 109.4536 109.646 106.5527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 4 4 7 7 7 10 10 10 2 2 4 4 7 7 1 1 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 10 10 16 16 16 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 3 5 6 3 5 6 3 5 6 11 12 11 12 11 12 8 9 8 9 8 9 13 14 13 14 15 16 15 16 17 18 19 17 18 19 17 20 21 17 20 21 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 78.356 -36.4855 -167.1516 -80.2197 164.9388 34.2727 177.1462 62.3047 -68.3615 -52.5604 127.9085 68.414 -111.1171 -174.26 6.2089 -97.8766 99.3162 12.1277 -150.6795 151.743 -11.0641 166.8321 -25.0024 -13.6833 154.4822 162.5197 -23.6249 -16.962 156.8935 49.507 -70.1785 170.5368 -118.8763 121.4382 2.1535 7.0737 -117.7361 127.7719 -167.0391 68.1511 -46.3409 -57.1069 63.7247 179.8247 63.6133 -175.5551 -59.4551 -178.9285 -58.0969 58.0031 29.9987 -89.8651 153.5891 155.781 35.9172 -80.6286 -88.8521 151.2841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0141436006 0 0 0 0 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;10;11;12;13;15;17;4;5;6;7;8;9;14;16;18;19;20;21;22;23/rA:23nC0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7855,-.4951,-.3447;-2.5149,.4577,.5749;-3.6414,-.0213,-.19;-1.7442,-.2509,-1.4115;-2.161,1.4897,.4322;-2.4576,.1573,1.627;-1.8581,-1.5603,-.1213;-3.9547,.4897,-1.1011;-4.2833,-.819,.1889;.0043,-.1761,-.0688;.4367,1.0977,-.2376;.7443,-1.2571,.2546;1.8198,1.3311,.3171;-.0055,1.7864,-.9656;2.2397,-1.1888,.0137;.3374,-2.1173,.7958;2.7405,.2405,-.2829;1.8281,1.2508,1.4189;2.1996,2.3322,.0626;2.5661,-1.8727,-.7904;2.7208,-1.5696,.9327;2.7784,.3991,-1.373;3.7733,.3548,.0861; 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3.9504071 0.8080677 0.7109512 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= 205 205 205 205 205 MxSgAt= 23 MxSgA2= 23. 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= 205 205 205 205 205 MxSgAt= 23 MxSgA2= 23. 1 0.8120 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710777. 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= 19306 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 1.75D+02 7.80D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.01D+01 5.65D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 4.16D-01 1.43D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 7.28D-03 1.18D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 6.19D-05 6.76D-04. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 5.44D-07 7.22D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 4.77D-09 6.08D-06. 34 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 3.23D-11 5.63D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 2.26D-13 4.32D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 1.60D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 523 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.659 -0.872 98.423 -4.866 5.488 73.400 151.590 -2.101 113.055 -5.732 7.593 87.127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.10404 -0.00428 0.18322 0.01120 0.00327 0.00118 0.00537 -0.00979 -0.00914 0.25047 -0.13316 -0.10660 0.03154 0.00958 0.03574 0.00977 -0.04557 -0.00661 0.00021 -0.00880 -0.00892 0.00018 -0.00297 58.47850 -2.40732 102.98797 25.03963 7.31246 2.63453 12.00051 -21.88681 -20.43084 140.78726 -74.84820 -59.92033 17.72663 21.40136 20.08782 21.83699 -25.61478 -14.76532 0.47166 -19.66641 -19.93879 0.39855 -6.63671 20.86658 -0.85899 36.74867 8.93476 2.60927 0.94007 4.28208 -7.80976 -7.29023 50.23640 -26.70770 -21.38106 6.32530 7.63654 7.16783 7.79198 -9.13999 -5.26863 0.16830 -7.01746 -7.11466 0.14221 -2.36814 19.50633 -0.80299 34.35309 8.35232 2.43917 0.87878 4.00294 -7.30066 -6.81499 46.96158 -24.96667 -19.98727 5.91297 7.13873 6.70057 7.28404 -8.54417 -4.92518 0.15733 -6.56001 -6.65087 0.13294 -2.21377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.169370 0.013327 0.133083 0.007480 -0.007510 -0.004047 0.001263 -0.025014 0.001410 0.162945 0.028104 0.216060 0.001716 0.014173 0.011164 0.023761 -0.014846 -0.000226 -0.003601 -0.003747 -0.004656 -0.000764 -0.003959 0.091824 -0.009910 0.025443 -0.005639 0.008476 -0.005794 -0.001360 -0.007604 0.027146 -0.233639 0.230092 0.185645 -0.001638 0.006384 -0.002243 -0.012320 -0.000858 0.000318 0.000069 0.001131 0.001758 0.003038 0.001755 0.077546 -0.003417 -0.158527 -0.001841 -0.000966 0.009840 0.000097 0.032618 -0.028557 0.070694 -0.258195 -0.401706 -0.000079 -0.020556 -0.008921 -0.011441 0.015705 -0.000092 0.003532 0.002616 0.002898 -0.002274 0.002204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.036186 -0.028585 -0.479065 -0.002685 0.007260 -0.000979 -0.012141 -0.034169 0.024634 0.053664 0.148242 -0.095174 0.004162 0.029224 -0.004389 -0.027565 0.019636 0.000003 -0.004435 0.002252 0.001912 0.001339 -0.001096 0.072297 0.024598 0.360857 0.010819 -0.002803 -0.008348 0.000012 -0.008800 0.036810 0.004151 -0.372731 0.202155 -0.006125 0.007191 0.007787 -0.008344 -0.008977 0.005766 0.000903 -0.004242 0.002214 -0.004593 0.001247 -0.014745 -0.033875 -0.317946 -0.007724 -0.003757 -0.001437 -0.004859 0.030683 0.015188 -0.080791 0.197051 0.263153 -0.000676 -0.020574 0.003629 -0.014990 0.002661 0.001353 0.001964 0.001113 -0.001924 0.000351 0.000515 0.9616 0.1094 -0.2516 0.0991 0.7166 0.6904 -0.2558 0.6888 -0.6783 -0.1924 0.0726 0.1198 -25.818 9.744 16.074 -9.213 3.477 5.736 -8.612 3.25 5.362 1 C 13 0.1331 0.7803 0.6111 0.7573 0.3177 -0.5706 0.6394 -0.5387 0.5486 -0.0413 -0.0172 0.0585 -5.544 -2.308 7.852 -1.978 -0.824 2.802 -1.849 -0.77 2.619 2 C 13 0.7432 0.495 -0.4502 0.0462 0.6332 0.7726 0.6675 -0.595 0.4477 -0.4046 -0.3975 0.8021 -54.296 -53.341 107.636 -19.374 -19.033 38.407 -18.111 -17.792 35.904 3 C 13 -0.2933 0.6339 0.7156 0.5715 0.7163 -0.4003 0.7664 -0.2916 0.5724 -0.0131 -0.0035 0.0166 -6.998 -1.849 8.847 -2.497 -0.66 3.157 -2.334 -0.617 2.951 4 H 1 0.9334 -0.3284 0.145 -0.0246 0.3446 0.9384 0.3581 0.8794 -0.3136 -0.0105 -0.0023 0.0128 -5.602 -1.212 6.815 -1.999 -0.433 2.432 -1.869 -0.404 2.273 5 H 1 0.797 0.458 0.3937 -0.4327 0.8878 -0.1568 -0.4213 -0.0454 0.9058 -0.0087 -0.0051 0.0138 -4.659 -2.701 7.361 -1.663 -0.964 2.626 -1.554 -0.901 2.455 6 H 1 0.6176 0.7393 0.2683 -0.368 -0.0298 0.9294 0.6951 -0.6727 0.2536 -0.0133 2.0E-4 0.013 -7.078 0.133 6.945 -2.525 0.047 2.478 -2.361 0.044 2.317 7 H 1 0.7382 0.6557 -0.1582 0.6002 -0.5316 0.5976 -0.3077 0.5361 0.786 -0.0535 -0.0035 0.057 -28.533 -1.875 30.408 -10.181 -0.669 10.85 -9.517 -0.626 10.143 8 H 1 -0.563 0.0164 0.8263 -0.5829 0.7009 -0.4111 0.5859 0.7131 0.385 -0.0533 -0.0023 0.0556 -28.457 -1.201 29.657 -10.154 -0.428 10.583 -9.492 -0.401 9.893 9 H 1 -0.1245 0.9636 0.2367 0.1093 -0.2238 0.9685 0.9862 0.1464 -0.0774 -0.2604 0.0898 0.1706 -34.945 12.054 22.891 -12.469 4.301 8.168 -11.656 4.021 7.636 10 C 13 0.5452 -0.2882 0.7872 0.6957 -0.3684 -0.6167 0.4678 0.8839 -3.0E-4 -0.5885 0.28 0.3085 -78.968 37.574 41.394 -28.178 13.407 14.77 -26.341 12.533 13.808 11 C 13 -0.2741 -0.3486 0.8963 0.746 0.5111 0.4269 -0.6069 0.7857 0.1199 -0.5659 0.2665 0.2993 -75.935 35.768 40.167 -27.096 12.763 14.333 -25.329 11.931 13.398 12 C 13 0.6636 -0.4792 0.5744 0.0724 0.8054 0.5883 0.7446 0.3488 -0.5692 -0.0066 -0.0018 0.0083 -0.884 -0.236 1.12 -0.316 -0.084 0.4 -0.295 -0.079 0.374 13 C 13 -0.3967 0.5645 0.7239 0.581 -0.4562 0.6741 0.7107 0.6879 -0.147 -0.0405 -4.0E-4 0.041 -21.63 -0.231 21.861 -7.718 -0.082 7.8 -7.215 -0.077 7.292 14 H 1 -0.3374 -0.3992 0.8525 0.0446 0.8978 0.4381 0.9403 -0.1859 0.2851 -0.0137 -7.0E-4 0.0144 -1.839 -0.093 1.931 -0.656 -0.033 0.689 -0.613 -0.031 0.644 15 C 13 0.4018 0.74 0.5395 -0.2526 -0.4767 0.842 0.8802 -0.4745 -0.0046 -0.0382 -5.0E-4 0.0387 -20.39 -0.24 20.63 -7.276 -0.086 7.361 -6.801 -0.08 6.881 16 H 1 0.8098 -0.5552 0.1897 0.4366 0.7863 0.4372 -0.3918 -0.2712 0.8792 -0.0304 0.0115 0.0189 -4.081 1.547 2.534 -1.456 0.552 0.904 -1.361 0.516 0.845 17 C 13 -0.6946 -0.1488 0.7039 -0.2298 0.973 -0.021 0.6817 0.1763 0.71 -0.0061 3.0E-4 0.0058 -3.238 0.154 3.084 -1.155 0.055 1.1 -1.08 0.051 1.029 18 H 1 0.8071 0.5636 -0.1761 -0.5529 0.6168 -0.5602 -0.2071 0.5495 0.8094 -0.0069 0.0023 0.0046 -3.679 1.206 2.473 -1.313 0.43 0.882 -1.227 0.402 0.825 19 H 1 0.8516 -0.3063 0.4254 0.2722 0.9519 0.1405 -0.448 -0.0038 0.894 -0.0067 0.0019 0.0047 -3.562 1.035 2.527 -1.271 0.369 0.902 -1.188 0.345 0.843 20 H 1 0.9096 -0.2968 -0.2909 0.4059 0.7843 0.4692 0.0889 -0.5448 0.8338 -0.006 0.0016 0.0044 -3.195 0.852 2.343 -1.14 0.304 0.836 -1.066 0.284 0.782 21 H 1 0.6502 -0.1213 0.75 -0.4861 0.6922 0.5334 0.5839 0.7114 -0.3911 -0.0063 0.0024 0.0039 -3.368 1.264 2.104 -1.202 0.451 0.751 -1.123 0.421 0.702 22 H 1 8.75199642e-02 9.20613662e-02 -2.86339888e-02 1.80658883e+02 -8.72170996e-01 9.84229879e+01 -4.86562866e+00 5.48797340e+00 7.33996321e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.069808034 0.010734107 0.011812369 0.007141241 -0.006075975 -0.007578211 -0.042165407 0.007262506 0.000600776 -0.005996467 -0.000810823 -0.000110904 -0.003597653 -0.000545317 0.000400405 -0.000305047 0.000033226 0.000054681 -0.003099281 -0.000951878 -0.001060468 -0.000921410 0.000243433 0.000179486 -0.000562263 0.000251096 -0.000091807 -0.055910528 -0.014782300 -0.008373337 0.017057227 0.008555236 -0.002420065 0.020747633 -0.005189907 0.004217878 0.003068921 0.001310344 -0.005676616 -0.003245504 0.002021154 0.004468866 0.000340160 0.000027135 0.008927186 -0.001394237 -0.002233204 -0.004961918 -0.000279791 0.000651095 0.000057265 -0.001103027 0.000164813 -0.000441104 0.000617489 -0.000255143 0.000210282 -0.001885311 -0.000327191 0.000381994 0.002108762 -0.000142826 -0.000417270 0.000128797 0.000021290 -0.000025984 -0.000552337 0.000039131 -0.000153502 0.069808034 0.012981437 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.5300 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710777. 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= 19306 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 2.10D+02 8.35D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.44D+01 6.49D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 5.77D-01 1.59D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 1.04D-02 1.60D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 9.75D-05 1.09D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 9.58D-07 9.35D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 8.19D-09 8.21D-06. 34 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 5.70D-11 9.46D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 4.03D-13 6.69D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 2.86D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 523 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5959 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6918 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710784. 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= 19306 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 1.94D+02 7.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.28D+01 6.73D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 4.98D-01 1.63D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 8.59D-03 1.40D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 8.24D-05 1.09D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 8.14D-07 7.74D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 6.73D-09 6.89D-06. 32 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 4.70D-11 5.85D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 3.38D-13 5.03D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 2.45D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 521 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6430 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6918 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710784. 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= 19306 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 1.87D+02 6.94D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.21D+01 6.66D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 4.66D-01 1.65D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 7.91D-03 1.36D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 7.57D-05 1.02D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 7.49D-07 7.41D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 6.15D-09 7.10D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 4.33D-11 5.32D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 3.08D-13 4.98D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 2.20D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 522 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6485 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6918 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710784. 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= 19306 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 1.86D+02 6.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.20D+01 6.65D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 4.62D-01 1.65D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 7.84D-03 1.35D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 7.50D-05 1.01D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 7.42D-07 7.39D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 6.09D-09 7.11D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 4.30D-11 5.27D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 3.06D-13 4.98D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 2.17D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 522 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -350.743032034045 -350.776126176247 -0.033094142202 -350.819750970564 -0.043624794318 -350.824922661421 -0.005171690857 -350.827156282362 -0.002233620941 -350.827647943933 -0.000491661570 -350.827781593556 -0.000133649624 -350.827830234901 -0.000048641345 -350.827862904253 -0.000032669352 -350.827882762549 -0.000019858296 -350.827887615910 -0.000004853361 -350.827889287046 -0.000001671137 -350.827889701943 -0.000000414897 -350.827889785550 -0.000000083607 -350.827889800229 -0.000000014679 -350.827889802230 -0.000000002001 -350.827889802503 -0.000000000273 -350.827889802555 -0.000000000052 -350.827889802563 -0.000000000008 -350.827889802565 -0.000000000003 -350.827889803 20 0.6485 3.465107003915e+02 -1.663327864834e+03 5.393860137822e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136032 LenY= 3221093566 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. 0.6485 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6918 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710784. 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= 19306 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 1.86D+02 6.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.20D+01 6.65D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 4.62D-01 1.65D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 7.84D-03 1.35D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 7.50D-05 1.01D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 7.42D-07 7.39D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 6.09D-09 7.11D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 4.30D-11 5.27D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 3.06D-13 4.98D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 2.17D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 522 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.94 Bohr**3. 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derivatives to standard orientation. 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12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 122.10955 456.84943 2233.40336 2538.48806 1.0 0.00205 -0.00183 -0.00203 0.99991 0.01363 0.00186 -0.01363 0.99991 asymmetric 1 0.18959 0.03878 0.03412 3.95041 0.80807 0.71095 528764.5 45.04 99.51 166.65 236.16 275.12 345.73 398.73 419.57 622.49 693.39 793.83 892.87 967.86 1005.07 1055.06 1099.27 1184.88 1196.43 1206.08 1259.92 1327.48 1342.77 1389.36 1430.45 1502.81 1515.98 1544.73 1564.66 1617.68 1649.87 1672.05 1697.06 1732.41 1753.06 1758.17 1804.28 1850.03 1919.05 1938.39 1969.17 2030.58 2062.14 2071.59 2089.79 2102.99 2122.53 2149.21 2298.02 4355.91 4375.32 4401.01 4421.23 4481.48 4488.55 4490.62 4545.92 4558.40 4559.87 4571.79 4612.77 4724.75 4733.93 0.201396 0.211246 0.212190 0.165652 -350.626494 -350.616644 -350.615700 -350.662237 132.559 37.006 97.946 0.000 0.000 0.000 0.889 2.981 40.313 0.889 2.981 29.339 130.781 31.045 28.293 1 0.594 1.983 5.745 2 0.598 1.969 4.177 3 0.608 1.936 3.169 4 0.623 1.886 2.502 5 0.634 1.852 2.216 6 0.657 1.779 1.801 7 0.678 1.716 1.551 8 0.687 1.689 1.465 9 0.794 1.399 0.850 10 0.838 1.290 0.705 11 0.907 1.136 0.541 12 0.981 0.988 0.416 0.638598e-76 -76.194773 -175.444948 0.275903e+17 16.440757 37.856241 0.209000e-89 -89.679854 -206.495496 1 0.661411e+01 0.820472 1.889205 2 0.298240e+01 0.474565 1.092727 3 0.176597e+01 0.246984 0.568703 4 0.123008e+01 0.089932 0.207076 5 0.104620e+01 0.019615 0.045165 6 0.815900e+00 -0.088363 -0.203463 7 0.694811e+00 -0.158133 -0.364115 8 0.655190e+00 -0.183633 -0.422830 9 0.401891e+00 -0.395891 -0.911573 10 0.346457e+00 -0.460351 -1.059997 11 0.283956e+00 -0.546748 -1.258935 12 0.235508e+00 -0.627994 -1.446011 0.902974e+03 2.955675 6.805693 1 0.713298e+01 0.853271 1.964730 2 0.352402e+01 0.547038 1.259602 3 0.233539e+01 0.368360 0.848180 4 0.182781e+01 0.261932 0.603120 5 0.165954e+01 0.219988 0.506541 6 0.145692e+01 0.163435 0.376324 7 0.135602e+01 0.132265 0.304551 8 0.132418e+01 0.121947 0.280794 9 0.114150e+01 0.057474 0.132339 10 0.110830e+01 0.044658 0.102830 11 0.107501e+01 0.031411 0.072326 12 0.105269e+01 0.022300 0.051347 0.100000e+01 0.000000 0.000000 0.530369e+08 7.724578 17.786499 0.576107e+06 5.760503 13.264049 _redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3524 0.0601 0.0263 0.3585 -54.7406 -55.5215 -56.8434 0.2221 -0.5616 1.9705 0.9613 0.1803 -1.1416 0.2221 -0.5616 1.9705 -5.2800 0.2512 0.4042 0.4549 2.6819 0.0577 2.1073 -0.6861 0.3519 3.4596 -1828.7901 -377.1805 -133.1393 14.2464 -13.2171 1.4242 8.2025 -0.6556 0.9328 -360.9720 -316.6220 -88.1135 13.1580 2.8568 -3.4217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -350.8278898 0.648533 0. 0.183375 7.346E-9 2.262E-7 0.2013957 0.2112456 -350.6166442 -350.6157 -350.6622373 C01 [X(C9H14)] -0.1386823 -0.023955 0.0090845 -0.1658116 -0.0056873 -0.0145636 0.2695353 -0.0141941 -0.0571526 0.1826169 0.0001954 -0.0246165 0.5991463 -0.0064257 -0.0210564 -0.1730695 0.0299805 0.0244521 -0.1713832 0.0015128 0.0725819 -0.8291616 0.0672443 0.0490189 -0.3396164 -0.0197521 -0.1233029 -0.3586335 -0.1515282 -0.0117092 0.0937501 0.0374345 0.0244864 0.0683514 0.0338785 0.0288512 0.0732143 -0.0145355 -0.0044453 0.0322475 -0.0727902 -0.0089248 0.0086171 -0.0633431 -0.0125509 0.069845 0.0173074 0.0402957 0.056519 -0.0015612 -0.038952 0.051269 0.0454868 0.020604 0.0266959 -0.0131608 -0.0800705 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-0.0263581 0.1126732 -0.0454263 -0.0354752 0.0013168 0.0336065 0.0447398 0.0341517 -0.0676036 -0.0540102 -0.1389344 -0.0273656 -0.0769536 0.0102659 -0.0870137 -0.1421896 0.0139319 0.0318742 0.0498479 0.0567591 -0.0946542 0.0811496 0.0312171 0.0327593 -0.0491733 -0.0733928 0.1278971 -0.1269927 -0.0134621 -0.0758368 0.0730491 -0.0550381 -0.0318308 0.026878 0.0425996 -0.0646185 0.0838051 -0.0846796 0.0637239 0.0138134 -0.0132077 -0.0179929 -0.0101189 0.0164468 0.0490358 0.0234955 -0.1420525 -0.2270758 -0.036337 -0.0296888 0.0095211 0.0511249 -0.0024955 -0.0565211 -0.0147007 0.0470241 187.614909|-0.6105227|99.6977539|5.2309332|-4.8693325|72.5001778 -0.000000019 0.000000174 -0.000000239 -0.000000028 0.000000133 -0.000000247 0.000000055 0.000000267 -0.000000414 0.000000145 0.000000301 -0.000000221 0.000000073 0.000000166 -0.000000117 -0.000000132 0.000000039 -0.000000232 -0.000000106 0.000000137 -0.000000345 0.000000147 0.000000462 -0.000000394 -0.000000132 0.000000297 -0.000000580 0.000000001 0.000000009 -0.000000007 0.000000094 -0.000000043 0.000000176 -0.000000146 -0.000000072 -0.000000072 0.000000051 -0.000000171 0.000000352 0.000000233 0.000000082 0.000000219 -0.000000068 -0.000000160 0.000000083 -0.000000230 -0.000000110 -0.000000195 0.000000060 -0.000000202 0.000000355 -0.000000061 -0.000000309 0.000000345 0.000000170 -0.000000183 0.000000502 -0.000000063 -0.000000131 0.000000079 -0.000000237 -0.000000328 0.000000135 0.000000176 -0.000000052 0.000000357 0.000000017 -0.000000307 0.000000458 108.0963 AuxInfo=1/0/N:1;2;3;10;11;12;13;15;17;4;5;6;7;8;9;14;16;18;19;20;21;22;23/rA:23nC0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9288,-.4463,-.3773;-2.6079,.5254,.5351;-3.704,-.1185,-.1927;-1.8,-.2007,-1.4333;-2.3869,1.5764,.3163;-2.4977,.3003,1.6012;-1.8816,-1.4992,-.0995;-4.1481,.3694,-1.062;-4.2699,-.9303,.2681;.0467,-.1723,-.0839;.5104,1.1048,-.1972;.7929,-1.2713,.1974;1.9082,1.3192,.3271;.0054,1.8699,-.7961;2.2965,-1.2006,.0331;.3609,-2.1791,.6329;2.8027,.2177,-.2846;1.9356,1.2466,1.4295;2.2924,2.3155,.0617;2.6595,-1.911,-.7305;2.7345,-1.5494,.9867;2.8191,.3656,-1.3769;3.8428,.3262,.0625; Gaussian 16 GINC-N7011 ZW519 B-TS-cyclopropane-allene-fo_tight_redo ES64L-G16RevC.02 63 C1[X(C9H14)] 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 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;10;11;12;13;15;17;4;5;6;7;8;9;14;16;18;19;20;21;22;23/rA:23nC0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9288,-.4463,-.3773;-2.6079,.5254,.5351;-3.704,-.1185,-.1927;-1.8,-.2007,-1.4333;-2.3869,1.5764,.3163;-2.4977,.3003,1.6012;-1.8816,-1.4992,-.0995;-4.1481,.3694,-1.062;-4.2699,-.9303,.2681;.0467,-.1723,-.0839;.5104,1.1048,-.1972;.7929,-1.2713,.1974;1.9082,1.3192,.3271;.0054,1.8699,-.7961;2.2965,-1.2006,.0331;.3609,-2.1791,.6329;2.8027,.2177,-.2846;1.9356,1.2466,1.4295;2.2924,2.3155,.0617;2.6595,-1.911,-.7305;2.7345,-1.5494,.9867;2.8191,.3656,-1.3769;3.8428,.3262,.0625; B-TS-cyclopropane-allene-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 20 21 22 23 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 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/9542630.1.houk_pod_xgold.q/Gau-12829.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 15 15 15 17 17 2 4 7 10 3 5 6 8 9 11 12 13 14 15 16 17 18 19 17 20 21 22 23 1.4959 1.0918 1.0899 2.0159 1.4648 1.0961 1.0952 1.0913 1.0916 1.3634 1.3579 1.5082 1.095 1.5141 1.0956 1.5451 1.1051 1.1003 1.5391 1.1044 1.1059 1.1024 1.1018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 4 4 7 1 1 1 3 3 5 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 4 7 10 7 10 10 3 5 6 5 6 6 8 9 9 11 12 12 13 14 14 15 16 16 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 119.822 119.4535 105.5329 117.3039 89.6885 92.9705 75.5918 114.1815 114.4922 118.237 117.9408 111.787 120.2507 120.3397 117.2411 116.648 117.3006 126.0495 114.7985 122.8927 121.2169 119.0363 122.4285 118.259 107.3126 111.1253 111.6185 109.4981 110.3574 106.9416 113.0847 111.8002 106.5599 109.9973 109.7797 105.2544 112.6297 107.7714 110.5831 109.4536 109.646 106.5527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 4 7 7 7 10 10 10 2 2 4 4 7 7 1 1 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 10 10 16 16 16 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 3 5 6 3 5 6 3 5 6 11 12 11 12 11 12 8 9 8 9 8 9 13 14 13 14 15 16 15 16 17 18 19 17 18 19 17 20 21 17 20 21 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 23 78.356 -36.4855 -167.1516 -80.2197 164.9388 34.2727 177.1462 62.3047 -68.3615 -52.5604 127.9085 68.414 -111.1171 -174.26 6.2089 -97.8766 99.3162 12.1277 -150.6795 151.743 -11.0641 166.8321 -25.0024 -13.6833 154.4822 162.5197 -23.6249 -16.962 156.8935 49.507 -70.1785 170.5368 -118.8763 121.4382 2.1535 7.0737 -117.7361 127.7719 -167.0391 68.1511 -46.3409 -57.1069 63.7247 179.8247 63.6133 -175.5551 -59.4551 -178.9285 -58.0969 58.0031 29.9987 -89.8651 153.5891 155.781 35.9172 -80.6286 -88.8521 151.2841 34.7383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.19201 0.00050 0.00182 0.00429 0.00553 0.00769 0.00886 0.01133 0.01580 0.01791 0.02039 0.02842 0.03283 0.03534 0.03788 0.03902 0.03951 0.04174 0.04384 0.05000 0.05597 0.06204 0.06383 0.06564 0.07216 0.07725 0.08011 0.08112 0.09026 0.09521 0.10138 0.10225 0.10591 0.11005 0.11222 0.11924 0.13013 0.13613 0.17677 0.18376 0.20507 0.24925 0.26182 0.26939 0.31037 0.32671 0.33219 0.33533 0.33604 0.33877 0.34008 0.34316 0.35131 0.35344 0.35490 0.35615 0.36420 0.36532 0.36679 0.36781 0.36935 0.43387 0.49595 R4 A7 D2 D6 D18 1 -0.63165 0.49953 -0.20552 0.20118 0.14916 D21 D1 D4 A8 A9 Angle between quadratic step and forces= 62.21 degrees. 1 2 0.00003386 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.82686 2.06326 2.05960 3.80953 2.76812 2.07132 2.06963 2.06232 2.06280 2.57644 2.56604 2.85014 2.06933 2.86132 2.07032 2.91988 2.08832 2.07932 2.90842 2.08704 2.08980 2.08326 2.08208 2.09129 2.08486 1.84190 2.04734 1.56536 1.62264 1.31933 1.99284 1.99827 2.06362 2.05845 1.95105 2.09877 2.10032 2.04624 2.03589 2.04728 2.19998 2.00361 2.14488 2.11563 2.07758 2.13678 2.06401 1.87296 1.93950 1.94811 1.91110 1.92610 1.86648 1.97370 1.95128 1.85982 1.91982 1.91602 1.83704 1.96576 1.88097 1.93004 1.91033 1.91368 1.85969 1.36757 -0.63679 -2.91735 -1.40010 2.87872 0.59817 3.09178 1.08742 -1.19313 -0.91735 2.23242 1.19405 -1.93936 -3.04141 0.10837 -1.70827 1.73339 0.21167 -2.62985 2.64842 -0.19311 2.91177 -0.43637 -0.23882 2.69622 2.83650 -0.41233 -0.29604 2.73831 0.86406 -1.22485 2.97643 -2.07478 2.11950 0.03759 0.12346 -2.05488 2.23004 -2.91538 1.18946 -0.80880 -0.99670 1.11221 3.13853 1.11026 -3.06401 -1.03769 -3.12289 -1.01398 1.01234 0.52358 -1.56844 2.68063 2.71889 0.62687 -1.40723 -1.55076 2.64040 0.60630 -0.00000 0.00000 0.00000 0.00000 -0.00000 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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2.82686 2.06326 2.05960 3.80953 2.76812 2.07132 2.06963 2.06232 2.06280 2.57644 2.56604 2.85014 2.06933 2.86132 2.07032 2.91988 2.08832 2.07932 2.90842 2.08704 2.08980 2.08326 2.08208 2.09129 2.08486 1.84190 2.04734 1.56536 1.62264 1.31933 1.99284 1.99827 2.06362 2.05846 1.95105 2.09877 2.10032 2.04624 2.03589 2.04728 2.19998 2.00361 2.14488 2.11563 2.07758 2.13678 2.06401 1.87296 1.93950 1.94811 1.91110 1.92610 1.86648 1.97370 1.95128 1.85982 1.91982 1.91602 1.83704 1.96576 1.88097 1.93004 1.91033 1.91368 1.85969 1.36757 -0.63679 -2.91734 -1.40009 2.87873 0.59818 3.09179 1.08743 -1.19312 -0.91729 2.23249 1.19411 -1.93930 -3.04135 0.10843 -1.70827 1.73339 0.21167 -2.62985 2.64841 -0.19311 2.91177 -0.43638 -0.23882 2.69622 2.83650 -0.41233 -0.29604 2.73831 0.86406 -1.22484 2.97643 -2.07478 2.11950 0.03759 0.12346 -2.05488 2.23004 -2.91538 1.18946 -0.80880 -0.99670 1.11221 3.13853 1.11026 -3.06401 -1.03769 -3.12289 -1.01398 1.01235 0.52357 -1.56845 2.68063 2.71889 0.62687 -1.40724 -1.55076 2.64040 0.60629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000157 0.000034 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.016642e-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 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 15 15 15 17 17 2 4 7 10 3 5 6 8 9 11 12 13 14 15 16 17 18 19 17 20 21 22 23 1.4959 1.0918 1.0899 2.0159 1.4648 1.0961 1.0952 1.0913 1.0916 1.3634 1.3579 1.5082 1.095 1.5141 1.0956 1.5451 1.1051 1.1003 1.5391 1.1044 1.1059 1.1024 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 4 4 7 1 1 1 3 3 5 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 4 7 10 7 10 10 3 5 6 5 6 6 8 9 9 11 12 12 13 14 14 15 16 16 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 119.822 119.4535 105.5329 117.3039 89.6885 92.9705 75.5918 114.1815 114.4922 118.237 117.9408 111.787 120.2507 120.3397 117.2411 116.648 117.3006 126.0495 114.7985 122.8927 121.2169 119.0363 122.4285 118.259 107.3126 111.1253 111.6185 109.4981 110.3574 106.9416 113.0847 111.8002 106.5599 109.9973 109.7797 105.2544 112.6297 107.7714 110.5831 109.4536 109.646 106.5527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 4 4 7 7 7 10 10 10 2 2 4 4 7 7 1 1 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 10 10 16 16 16 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 3 5 6 3 5 6 3 5 6 11 12 11 12 11 12 8 9 8 9 8 9 13 14 13 14 15 16 15 16 17 18 19 17 18 19 17 20 21 17 20 21 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 78.356 -36.4855 -167.1516 -80.2197 164.9388 34.2727 177.1462 62.3047 -68.3615 -52.5604 127.9085 68.414 -111.1171 -174.26 6.2089 -97.8766 99.3162 12.1277 -150.6795 151.743 -11.0641 166.8321 -25.0024 -13.6833 154.4822 162.5197 -23.6249 -16.962 156.8935 49.507 -70.1785 170.5368 -118.8763 121.4382 2.1535 7.0737 -117.7361 127.7719 -167.0391 68.1511 -46.3409 -57.1069 63.7247 179.8247 63.6133 -175.5551 -59.4551 -178.9285 -58.0969 58.0031 29.9987 -89.8651 153.5891 155.781 35.9172 -80.6286 -88.8521 151.2841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 205 A 196 A 196 323 205 34 34 426.6170944582 23 23 23 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 -0.0138336005 0.000000 1.495910 0.000000 1.814653 1.464825 0.000000 1.091830 2.248182 2.274037 0.000000 2.186887 1.096095 2.205993 2.561948 0.000000 2.189890 1.095203 2.201949 3.153748 1.814388 0.000000 1.089894 2.242541 2.288251 1.863243 3.144467 2.551523 0.000000 2.461656 2.224281 1.091332 2.444733 2.541316 3.133916 3.091118 0.000000 2.476156 2.225455 1.091587 3.086635 3.135540 2.536198 2.482418 1.863641 0.000000 2.015916 2.813677 3.752716 2.287373 3.023408 3.088240 2.340834 4.341331 4.396773 0.000000 2.896237 3.255085 4.388371 2.927482 2.980049 3.595889 3.537260 4.794868 5.216256 1.363393 0.000000 2.901521 3.861046 4.658747 3.244820 4.270321 3.907571 2.700648 5.356544 5.074782 1.357888 2.425214 0.000000 4.282046 4.590034 5.816721 4.377191 4.302881 4.698280 4.742174 6.285797 6.575153 2.420442 1.508228 2.823367 0.000000 3.046522 3.226258 4.251733 2.820030 2.654540 3.804775 3.923861 4.424222 5.220280 2.163221 1.095042 3.387444 2.277240 0.000000 4.311644 5.223353 6.101462 4.464427 5.452187 5.262690 4.190878 6.722888 6.576113 2.476359 2.925378 1.514146 2.566361 3.919759 0.000000 3.043951 4.017110 4.631547 3.585064 4.664201 3.905964 2.455147 5.449678 4.810055 2.153980 3.390472 1.095567 3.837363 4.308436 2.250267 0.000000 4.778774 5.480943 6.516048 4.762282 5.398105 5.626509 4.992504 6.995830 7.186432 2.790655 2.459509 2.547314 1.545134 3.288834 1.539068 3.542431 0.000000 4.589563 4.686495 6.024962 4.923900 4.475765 4.536451 4.944562 6.632413 6.678022 2.805610 2.167346 3.027168 1.105092 3.011239 2.840562 3.853507 2.179110 0.000000 5.063492 5.238431 6.476567 5.031286 4.744175 5.419999 5.656894 6.821328 7.324028 3.354605 2.169864 3.890023 1.100328 2.482932 3.516190 4.925256 2.186560 1.772176 0.000000 4.829359 5.939958 6.633024 4.827651 6.222935 6.076521 4.603237 7.187098 7.069323 3.204362 3.741448 2.180464 3.480991 4.619982 1.104416 2.685972 2.179685 3.893658 4.315806 0.000000 4.982373 5.748916 6.700267 5.313891 6.037392 5.583513 4.742532 7.433065 7.068355 3.204206 3.659690 2.114259 3.057224 4.724251 1.105873 2.481086 2.177986 2.941456 3.998594 1.756523 0.000000 4.919423 5.756106 6.647356 4.653974 5.606723 6.094404 5.215918 6.974319 7.391782 3.105972 2.695925 3.043584 2.154662 3.243001 2.171220 4.069083 1.102415 3.071239 2.479735 2.372016 3.043229 0.000000 5.839618 6.470980 7.564172 5.861359 6.358983 6.524579 6.010584 8.069748 8.211945 3.831416 3.431942 3.445549 2.190526 4.224420 2.173225 4.327262 1.101790 2.520536 2.522086 2.652226 2.366508 1.766734 0.000000 C9H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;10;11;12;13;15;17;4;5;6;7;8;9;14;16;18;19;20;21;22;23/rA:23nC0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.936,.4526,-.351;2.6106,-.5428,.5389;3.7103,.1192,-.1669;1.8119,.2346,-1.4136;2.3902,-1.5877,.2918;2.4956,-.3455,1.61;1.888,1.4979,-.0462;4.1582,-.3462,-1.0466;4.2743,.9185,.3173;-.0409,.1721,-.0738;-.5046,-1.1014,-.2224;-.788,1.2638,.2326;-1.9048,-1.3286,.2898;.0029,-1.8509,-.8387;-2.2908,1.1981,.0597;-.3576,2.1597,.6935;-2.7961,-.2112,-.2971;-1.9372,-1.2848,1.3936;-2.2882,-2.3175,-.0031;-2.65,1.9284,-.6869;-2.733,1.5223,1.02;-2.8075,-.3306,-1.3929;-3.8378,-.3281,.0423; 3.9504071 0.8080677 0.7109512 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= 205 205 205 205 205 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -350.827889802568 -350.827889803 1 0.6485 3.465107002555e+02 -1.663327865468e+03 5.393860145527e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136032 LenY= 3221093566 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. 0.6485 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6918 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710784. 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= 19306 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 1.86D+02 6.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.20D+01 6.65D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 4.62D-01 1.65D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 7.84D-03 1.35D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 7.50D-05 1.01D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 7.42D-07 7.39D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 6.09D-09 7.11D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 4.30D-11 5.27D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 3.06D-13 4.98D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 2.17D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 522 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.94 Bohr**3. 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