Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.3731,-1.6267,.1601;-1.9415,.1546,-.3959;-.9069,.9739,.5566;3.4461,-.0728,-.5243;-1.1695,.3238,-1.7957;3.0249,-.5159,1.6295;-3.2336,1.1731,-.5453;4.7983,-.5402,-.4065;-4.4044,1.0942,.3175;.2729,.4342,1.0252;5.6822,.5354,.1993;5.2373,-.9231,-1.8061;-4.1898,1.6527,1.7144;1.3239,.3946,.2008;2.6585,-.1141,.5541;.168,.008,2.4431;-1.5905,-.4295,-2.925;4.8144,-1.425,.2354;-4.7035,.0477,.3714;-5.2141,1.6237,-.1874;-3.0139,2.1032,-.8757;5.3748,.7852,1.2131;5.6644,1.4428,-.4064;6.7138,.1844,.2442;5.2289,-.062,-2.4757;4.5928,-1.6929,-2.2297;6.2538,-1.3158,-1.7803;-5.1156,1.6125,2.289;-3.4382,1.0765,2.2537;-3.8603,2.692,1.6847;1.2051,.7569,-.8111;-.2045,.8357,3.0494;1.1164,-.3289,2.8426;-.5616,-.8022,2.5175;-2.6113,-.1738,-3.2157;-.9156,-.179,-3.7401;-1.5367,-1.5002,-2.7254; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1598.0972068319 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.513e-05 Time for diagonalization 0.271 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.414 sec 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.3731,-1.6267,.1601;-1.9415,.1546,-.3959;-.9069,.9739,.5566;3.4461,-.0728,-.5243;-1.1695,.3238,-1.7957;3.0249,-.5159,1.6295;-3.2336,1.1731,-.5453;4.7983,-.5402,-.4065;-4.4044,1.0942,.3175;.2729,.4342,1.0252;5.6822,.5354,.1993;5.2373,-.9231,-1.8061;-4.1898,1.6527,1.7144;1.3239,.3946,.2008;2.6585,-.1141,.5541;.168,.008,2.4431;-1.5905,-.4295,-2.925;4.8144,-1.425,.2354;-4.7035,.0477,.3714;-5.2141,1.6237,-.1874;-3.0139,2.1032,-.8757;5.3748,.7852,1.2131;5.6644,1.4428,-.4064;6.7138,.1844,.2442;5.2289,-.062,-2.4757;4.5928,-1.6929,-2.2297;6.2538,-1.3158,-1.7803;-5.1156,1.6125,2.289;-3.4382,1.0765,2.2537;-3.8603,2.692,1.6847;1.2051,.7569,-.8111;-.2045,.8357,3.0494;1.1164,-.3289,2.8426;-.5616,-.8022,2.5175;-2.6113,-.1738,-3.2157;-.9156,-.179,-3.7401;-1.5367,-1.5002,-2.7254; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.3731,-1.6267,.1601;-1.9415,.1546,-.3959;-.9069,.9739,.5566;3.4461,-.0728,-.5243;-1.1695,.3238,-1.7957;3.0249,-.5159,1.6295;-3.2336,1.1731,-.5453;4.7983,-.5402,-.4065;-4.4044,1.0942,.3175;.2729,.4342,1.0252;5.6822,.5354,.1993;5.2373,-.9231,-1.8061;-4.1898,1.6527,1.7144;1.3239,.3946,.2008;2.6585,-.1141,.5541;.168,.008,2.4431;-1.5905,-.4295,-2.925;4.8144,-1.425,.2354;-4.7035,.0477,.3714;-5.2141,1.6237,-.1874;-3.0139,2.1032,-.8757;5.3748,.7852,1.2131;5.6644,1.4428,-.4064;6.7138,.1844,.2442;5.2289,-.062,-2.4757;4.5928,-1.6929,-2.2297;6.2538,-1.3158,-1.7803;-5.1156,1.6125,2.289;-3.4382,1.0765,2.2537;-3.8603,2.692,1.6847;1.2051,.7569,-.8111;-.2045,.8357,3.0494;1.1164,-.3289,2.8426;-.5616,-.8022,2.5175;-2.6113,-.1738,-3.2157;-.9156,-.179,-3.7401;-1.5367,-1.5002,-2.7254; 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110.6679 110.7217 111.2714 111.4469 111.5390 111.6732 112.3814 112.4375 112.7002 112.7666 112.9162 113.0306 113.2522 113.4983 113.5827 113.7185 113.9023 114.1252 114.1768 114.3930 114.5154 114.8086 114.8411 115.0052 115.2101 115.3963 115.5683 115.8060 116.0801 116.3320 116.4311 116.9482 117.0912 117.1345 117.6886 118.1796 118.2669 118.7584 118.8424 118.9921 119.2387 119.5646 119.9333 120.3962 120.5787 120.7202 121.0056 121.1081 121.4045 121.9037 122.1658 122.9840 123.1601 123.4688 123.9727 124.7273 124.8018 125.4458 125.4814 125.8862 126.3066 126.5755 126.6833 126.8659 127.5248 127.6003 127.9360 128.2572 128.4463 128.5174 129.0594 130.1374 130.4375 130.6463 131.2311 131.4067 131.8782 132.4117 132.5344 132.7476 132.8131 133.3318 133.5509 133.9580 134.1477 134.6229 134.8179 135.1250 135.7811 136.2245 136.4899 136.6409 137.0911 137.3836 137.6081 137.8199 138.6069 138.9174 139.2998 139.5753 139.8054 140.4672 141.0024 141.3011 141.9108 142.1994 142.3551 142.5135 143.1710 143.4685 143.9197 144.0152 144.1518 144.6159 144.7356 144.8210 145.0599 145.3158 145.5506 145.8382 146.1980 146.4075 146.8265 147.0463 147.1963 147.3836 147.4730 147.7585 147.8920 148.2522 148.4277 148.4766 148.7305 148.7933 149.0939 149.3029 149.4071 149.8590 150.3417 150.5981 151.2976 151.4099 151.6953 152.2017 152.3301 152.4878 152.8097 152.9729 153.2468 153.5136 153.5932 153.9004 154.1752 154.6541 154.9022 155.0912 155.2456 155.5427 156.0979 156.1838 156.6314 157.0178 157.3010 157.3926 157.6154 158.1492 158.3653 158.6985 158.8946 159.0431 160.0908 161.5928 162.1369 162.6455 164.2049 165.5127 166.2391 167.1946 167.6746 168.6899 170.7133 171.4414 172.3492 173.1354 173.2668 174.0480 176.6827 177.2762 179.0782 179.1825 180.3025 180.3229 182.5616 183.3695 184.4612 186.0794 186.3459 186.6279 187.4339 187.4727 187.9150 188.4845 189.4479 190.5959 191.0569 192.7184 193.2645 193.6420 194.7639 196.3288 196.8572 198.7564 199.1355 199.6305 202.3703 205.8208 207.4118 215.1260 226.6294 229.2529 247.6038 247.8735 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