Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.3953,-2.8909,-.8282;3.0168,2.6447,.1965;4.2301,.638,-1.9101;-2.2172,-2.1946,2.8871;-2.2997,.5901,-.1876;-1.6255,.1623,1.2289;-3.7359,1.0713,.2924;-1.568,1.9718,-.4638;-2.2296,-.4391,-1.2308;.5648,-.4958,.459;-.6477,-.7911,1.2444;1.1068,-1.3633,-.4888;1.1756,.7427,.6412;2.3003,1.1085,-.0728;2.2358,-1.006,-1.2089;2.8355,.2239,-1.004;-.7894,-1.8723,1.9989;-4.7409,.0963,.5678;-1.5937,2.5499,-1.766;.7631,1.436,1.3612;2.6446,-1.6833,-1.9448;-.007,-2.6101,2.0912;-4.4573,-.5335,1.4119;-4.9303,-.5338,-.3015;-5.6463,.6419,.8203;-1.3469,1.8171,-2.534;-.8478,3.3405,-1.7726;-2.5713,2.9833,-1.9813; 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 1040 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 770 ENuc 2283.1971445913 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 7.200e-06 Time for diagonalization 0.219 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.117 sec Total time needed 0.339 sec 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.3953,-2.8909,-.8282;3.0168,2.6447,.1965;4.2301,.638,-1.9101;-2.2172,-2.1946,2.8871;-2.2997,.5901,-.1876;-1.6255,.1623,1.2289;-3.7359,1.0713,.2924;-1.568,1.9718,-.4638;-2.2296,-.4391,-1.2308;.5648,-.4958,.459;-.6477,-.7911,1.2444;1.1068,-1.3633,-.4888;1.1756,.7427,.6412;2.3003,1.1085,-.0728;2.2358,-1.006,-1.2089;2.8355,.2239,-1.004;-.7894,-1.8723,1.9989;-4.7409,.0963,.5678;-1.5937,2.5499,-1.766;.7631,1.436,1.3612;2.6446,-1.6833,-1.9448;-.007,-2.6101,2.0912;-4.4573,-.5335,1.4119;-4.9303,-.5338,-.3015;-5.6463,.6419,.8203;-1.3469,1.8171,-2.534;-.8478,3.3405,-1.7726;-2.5713,2.9833,-1.9813; 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 4 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.3953,-2.8909,-.8282;3.0168,2.6447,.1965;4.2301,.638,-1.9101;-2.2172,-2.1946,2.8871;-2.2997,.5901,-.1876;-1.6255,.1623,1.2289;-3.7359,1.0713,.2924;-1.568,1.9718,-.4638;-2.2296,-.4391,-1.2308;.5648,-.4958,.459;-.6477,-.7911,1.2444;1.1068,-1.3633,-.4888;1.1756,.7427,.6412;2.3003,1.1085,-.0728;2.2358,-1.006,-1.2089;2.8355,.2239,-1.004;-.7894,-1.8723,1.9989;-4.7409,.0963,.5678;-1.5937,2.5499,-1.766;.7631,1.436,1.3612;2.6446,-1.6833,-1.9448;-.007,-2.6101,2.0912;-4.4573,-.5335,1.4119;-4.9303,-.5338,-.3015;-5.6463,.6419,.8203;-1.3469,1.8171,-2.534;-.8478,3.3405,-1.7726;-2.5713,2.9833,-1.9813; -2869.74195802 2283.19714459 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68.4016 68.5520 69.1507 69.4270 69.6112 69.8359 69.9305 71.0513 71.4213 71.6446 72.0512 72.2784 72.5742 72.8831 73.6954 73.9835 74.5481 75.1410 75.4163 75.6961 76.6240 76.8856 77.2864 77.7425 77.9104 78.1683 78.3128 78.4266 78.6659 79.1308 79.2833 79.7040 79.9535 80.4234 80.5037 80.5778 80.8595 80.9724 81.0739 81.0881 81.5304 81.6482 81.6969 82.0059 82.1776 82.4979 82.7047 82.7402 83.1945 83.4139 83.6247 83.7352 83.8971 84.0517 84.2884 84.3543 84.5991 84.7757 85.0014 85.2572 85.5424 85.7535 86.0026 86.3715 86.5776 86.6314 86.8405 87.1201 87.7158 88.1768 88.2105 88.6397 88.8216 89.0139 89.1528 89.6237 90.0647 90.1026 90.2576 90.5407 91.0441 91.3933 91.6520 91.7917 91.9505 92.3613 92.4818 92.7600 92.9699 93.1335 93.2748 93.3184 93.8822 94.0281 94.3480 94.5939 94.8880 95.0199 95.1532 95.6604 96.3211 96.4153 96.5472 96.8246 96.9412 96.9787 97.3686 97.6132 97.8516 98.0601 98.1399 98.4994 98.7784 99.3756 99.8970 100.0917 100.5072 100.7602 100.8488 101.1683 101.4383 101.7874 101.8172 102.0852 102.6572 103.0173 103.3950 103.5523 104.2880 104.3818 104.4946 104.8470 105.8454 105.8604 105.9361 106.2663 106.6332 107.0101 107.2664 107.3739 107.6665 108.2723 108.8432 108.8815 109.1648 109.6482 110.5290 110.7335 111.3491 111.6272 111.8042 111.9866 112.1557 112.3730 112.5429 112.8200 112.9897 113.4229 113.8185 113.8975 114.4744 114.5567 115.0506 116.0421 116.2839 116.5757 116.7129 116.9202 117.1010 117.2488 117.5685 117.8452 118.1741 118.2986 118.5983 119.6338 120.2191 120.4974 121.1952 121.6913 122.6687 123.4016 123.7888 124.1556 124.5393 124.6575 125.0050 125.5302 125.8300 126.0288 126.3467 126.5281 127.1244 128.1664 129.5150 131.1497 131.8201 132.4256 132.6334 133.1105 133.2705 133.8449 134.2941 135.6236 135.7265 136.1862 136.3694 136.8540 137.0958 137.9104 138.0179 138.4968 138.7677 138.8857 139.1269 139.2864 139.9798 140.9740 141.7781 142.0893 142.6269 143.1023 143.5259 143.6933 143.9506 144.1951 144.8794 145.0886 145.6639 145.9980 146.0158 146.3932 146.6122 146.9699 147.5238 147.6806 148.0329 148.5366 148.7059 149.2616 150.4111 150.6632 151.7450 151.9034 152.7807 153.1546 153.1927 153.3784 154.1869 154.6810 154.9573 155.1924 155.2446 156.0955 156.3362 156.9163 160.0287 162.1151 162.2284 162.9601 163.4675 164.3868 165.5494 168.5819 168.7273 169.6117 171.1953 171.4878 175.0517 176.4060 176.6638 177.6921 179.5559 180.7675 182.3722 183.2726 183.8212 185.1328 186.2081 188.3089 189.5661 190.1693 190.9799 191.5196 192.4792 193.5157 196.3717 198.4459 200.9913 201.0707 201.8858 202.6219 221.0212 221.6554 221.7712 221.8763 222.3228 222.6850 223.0733 223.3226 223.5825 223.8163 224.0297 224.0678 225.5976 226.4951 227.6630 227.7638 228.5258 228.6723 229.5427 229.7943 231.3729 232.2226 238.6952 294.2775 294.9785 295.1429 295.4521 296.9598 297.4895 297.6738 299.1775 310.5978 311.3280 313.3726 314.3153 469.4680 606.6912 617.9678 621.9488 624.4586 630.3361 633.4484 634.3999 642.1233 642.5128 647.7375 704.6226 707.8635 716.0765 723.7625 1194.5281 1201.3658 1202.7737 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