Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O N C C C C C C 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 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,13,12,14,7,9,8,10,4,5,3,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:35nO1NCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s2;s11s13;s12s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.0503,1.9568,1.2908;1.5816,2.234,-.2448;.0216,.3482,-.4848;-1.4439,.0824,-.2298;.8788,-.8586,-.1521;.5005,1.5928,.2729;-2.3623,.2782,-1.2532;1.5114,-1.0052,1.0777;-1.9036,-.3676,1.0037;1.0159,-1.8718,-1.0977;-3.715,.0372,-1.0558;2.2639,-2.1388,1.3525;-3.252,-.608,1.2046;1.7677,-3.0027,-.8256;2.0498,3.4563,.3676;2.2857,1.825,-1.4376;-4.1637,-.4046,.1772;2.3968,-3.1396,.4035;.1224,.5308,-1.5588;-2.0199,.6264,-2.2212;1.4163,-.2374,1.8353;-1.2067,-.539,1.8121;.5179,-1.7758,-2.0557;-4.4142,.1954,-1.8665;2.7493,-2.2363,2.3148;-3.5948,-.9545,2.1707;1.8622,-3.7787,-1.574;3.0783,3.3432,.7188;2.0249,4.2803,-.3496;1.4205,3.7136,1.2127;1.8659,2.268,-2.3461;3.323,2.1501,-1.3622;2.309,.7438,-1.5505;-5.2169,-.5934,.3387;2.9864,-4.0208,.619; 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 1069 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 796 ENuc 1275.5362239574 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 7.065e-06 Time for diagonalization 0.241 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.126 sec Total time needed 0.370 sec 8 7 6 6 6 6 6 6 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 1 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,13,12,14,7,9,8,10,4,5,3,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:35nO1NCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s2;s11s13;s12s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.0503,1.9568,1.2908;1.5816,2.234,-.2448;.0216,.3482,-.4848;-1.4439,.0824,-.2298;.8788,-.8586,-.1521;.5005,1.5928,.2729;-2.3623,.2782,-1.2532;1.5114,-1.0052,1.0777;-1.9036,-.3676,1.0037;1.0159,-1.8718,-1.0977;-3.715,.0372,-1.0558;2.2639,-2.1388,1.3525;-3.252,-.608,1.2046;1.7677,-3.0027,-.8256;2.0498,3.4563,.3676;2.2857,1.825,-1.4376;-4.1637,-.4046,.1772;2.3968,-3.1396,.4035;.1224,.5308,-1.5588;-2.0199,.6264,-2.2212;1.4163,-.2374,1.8353;-1.2067,-.539,1.8121;.5179,-1.7758,-2.0557;-4.4142,.1954,-1.8665;2.7493,-2.2363,2.3148;-3.5948,-.9545,2.1708;1.8622,-3.7787,-1.574;3.0783,3.3432,.7188;2.0249,4.2803,-.3496;1.4205,3.7136,1.2127;1.8659,2.268,-2.3461;3.323,2.1501,-1.3622;2.309,.7438,-1.5505;-5.2169,-.5934,.3387;2.9864,-4.0208,.619; 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 4 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,13,12,14,7,9,8,10,4,5,3,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:35nO1NCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s2;s11s13;s12s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.0503,1.9568,1.2908;1.5816,2.234,-.2448;.0216,.3482,-.4848;-1.4439,.0824,-.2298;.8788,-.8586,-.1521;.5005,1.5928,.2729;-2.3623,.2782,-1.2532;1.5114,-1.0052,1.0777;-1.9036,-.3676,1.0037;1.0159,-1.8718,-1.0977;-3.715,.0372,-1.0558;2.2639,-2.1388,1.3525;-3.252,-.608,1.2046;1.7677,-3.0027,-.8256;2.0498,3.4563,.3676;2.2857,1.825,-1.4376;-4.1637,-.4046,.1772;2.3968,-3.1396,.4035;.1224,.5308,-1.5588;-2.0199,.6264,-2.2212;1.4163,-.2374,1.8353;-1.2067,-.539,1.8121;.5179,-1.7758,-2.0557;-4.4142,.1954,-1.8665;2.7493,-2.2363,2.3148;-3.5948,-.9545,2.1707;1.8622,-3.7787,-1.574;3.0783,3.3432,.7188;2.0249,4.2803,-.3496;1.4205,3.7136,1.2127;1.8659,2.268,-2.3461;3.323,2.1501,-1.3622;2.309,.7438,-1.5505;-5.2169,-.5934,.3387;2.9864,-4.0208,.619; 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14.3821 14.4855 14.5629 14.8013 14.9326 15.0250 15.3109 15.4637 15.5734 15.6839 15.8407 16.0303 16.0999 16.1210 16.2095 16.4680 16.5580 16.7010 16.8485 16.9890 17.1763 17.4097 17.6960 17.8733 18.1150 18.3965 18.7017 18.9378 19.1554 19.2611 19.5690 19.8373 19.9906 20.3176 20.4539 20.5617 20.8430 20.9813 21.1383 21.1804 21.3920 21.5509 21.5973 21.7763 21.8108 22.0967 22.2725 22.6307 22.7764 22.9602 23.0168 23.2635 23.6391 23.8237 23.9041 24.1188 24.2338 24.6452 24.7899 24.9765 25.0297 25.1424 25.5522 25.6662 25.8069 25.9101 26.1480 26.5085 26.5644 26.8739 27.0410 27.1300 27.4298 27.5709 27.7982 28.1194 28.2115 28.4343 28.7118 28.8937 29.0565 29.2948 29.4295 29.4937 29.5878 29.9405 30.0580 30.1713 30.4596 30.6635 30.8829 31.0893 31.2979 31.4746 31.6605 31.9526 32.0929 32.2553 32.3416 32.4102 32.6561 32.8699 32.9954 33.3021 33.5610 33.6616 33.7817 33.9631 34.3681 34.6027 34.7772 34.9182 35.1822 35.4090 35.4915 35.6761 35.7408 35.9208 36.1788 36.2242 36.5367 36.7791 36.8709 37.4763 37.5175 37.6268 37.9106 38.1078 38.1576 38.3881 38.5844 38.6818 38.8928 38.9679 39.0869 39.2012 39.3300 39.5882 39.8457 39.9337 40.0793 40.3594 40.7387 40.9340 41.0259 41.2239 41.2937 41.5485 41.6835 41.8988 42.0483 42.3065 42.3526 42.5596 42.9070 43.0015 43.0611 43.4138 43.6490 43.7547 44.0479 44.1217 44.1992 44.5429 44.5613 44.8202 44.9839 45.0916 45.3600 45.6241 45.8332 46.2719 46.3221 46.5289 46.6448 46.7653 47.3008 47.5745 47.8433 47.9690 48.3269 48.4101 48.4972 48.7123 48.9744 49.1998 49.5606 49.5899 49.7681 50.3268 50.6551 50.7520 51.1446 51.3877 51.5364 51.9972 52.1686 52.3085 52.5769 52.7219 53.0650 53.5694 53.7513 54.4349 54.7889 54.8233 55.2886 55.9228 56.2052 56.4759 56.6200 56.9051 57.0329 57.3596 57.7370 58.0312 58.5066 58.7716 59.6064 59.7606 59.8046 60.2429 60.3974 60.6317 60.9401 61.2470 61.8261 62.5263 63.0870 63.4745 63.6249 64.1687 64.3937 65.0544 65.1526 65.7435 65.9607 66.1944 66.2973 67.1717 67.2169 67.5230 67.7207 67.8236 68.0143 68.2737 68.6828 68.8678 69.2600 69.7167 69.7815 70.2738 70.4937 71.5813 72.0556 72.5295 72.9991 73.1901 73.3357 73.9575 74.1296 74.3358 74.3891 75.1684 75.5017 75.7750 75.8818 76.0303 76.4923 76.6714 76.7065 77.1844 77.3026 77.5753 77.7512 77.8467 77.9740 78.0246 78.1905 78.3443 78.5051 78.8508 78.9591 79.2317 79.4660 79.6026 79.6926 79.7740 79.9923 80.1879 80.3262 80.7875 80.8727 81.1026 81.1674 81.7811 81.8548 81.9807 82.2285 82.3846 82.7746 82.9229 83.0794 83.2382 83.4660 83.7372 83.8506 83.9922 84.6000 84.7624 84.8478 84.9658 85.3073 85.3653 85.4930 85.5699 85.6222 85.7823 85.8598 85.9698 86.2113 86.2796 86.5238 86.5242 86.6170 86.9221 87.2522 87.3474 87.3900 87.8241 87.8962 88.2657 88.5231 88.7809 88.8029 88.9785 89.2666 89.3937 89.5543 89.9110 90.0600 90.2586 90.3391 90.4108 90.4350 90.9061 91.0359 91.0676 91.2824 91.5572 91.7078 92.0145 92.3323 92.4688 92.5553 92.8308 92.9015 93.0215 93.1434 93.2892 93.4338 93.5253 93.7068 93.9069 94.0836 94.2993 94.4524 94.6778 94.7954 95.0525 95.1450 95.3537 95.4044 95.8354 95.9781 96.1050 96.1887 96.6087 96.9737 96.9883 97.1615 97.3237 97.4122 97.6308 97.9274 98.2714 98.3980 98.6282 98.7041 98.8245 98.9071 99.1969 99.2714 99.5556 99.6084 99.8633 100.0852 100.1765 100.3934 100.5944 100.9174 101.3275 101.3735 101.8511 102.1192 102.2154 102.4086 102.8607 103.0706 103.2975 103.6815 103.9125 104.1241 104.2816 104.7742 105.0527 105.4207 105.5496 105.5722 105.7188 105.9008 105.9666 106.0459 106.3012 106.3393 106.5231 106.8534 107.0286 107.0732 107.3127 107.3543 107.6532 107.7179 107.7980 107.9526 108.2103 108.4718 108.6403 108.7248 108.7856 109.3755 109.5451 109.6901 110.0269 110.1969 110.3334 110.4164 110.7646 110.9626 111.4170 111.4893 111.8731 112.1200 112.2935 112.4629 112.5038 113.3618 113.7843 114.0352 114.2561 114.3545 114.6878 114.9006 114.9779 115.0454 115.2517 115.6567 115.7902 115.9879 116.1334 116.3114 116.6090 117.0358 117.0494 117.3693 117.5910 117.7405 117.9763 118.1637 118.2614 118.4128 118.6144 118.7186 118.8812 118.9462 119.0742 119.2722 119.4568 119.5438 119.6447 119.9237 120.0474 120.1820 120.4334 120.6879 120.8252 120.8849 121.0386 121.2783 121.4541 121.8691 122.4751 122.9018 123.5003 123.9576 124.3986 124.4956 124.8981 125.0893 125.3589 126.1673 126.4331 126.7632 126.9337 127.3378 127.9688 128.0311 128.3458 128.8200 129.0820 129.3300 129.6363 129.9517 130.2048 130.6849 130.8190 130.9647 131.4550 131.6568 131.7968 131.9527 132.3349 132.4141 132.7123 132.7382 132.9012 133.3884 133.8102 134.0265 134.5131 134.8337 135.0066 135.7523 135.9070 136.2219 136.7322 137.7628 138.0196 138.3395 138.4626 138.8021 138.9872 139.1645 139.5199 139.8967 139.9136 140.1261 140.6546 140.6852 141.5067 142.1116 142.5347 142.7107 143.0373 143.4066 143.8299 144.1441 144.3382 144.8966 144.9373 145.1243 145.4697 145.5952 145.7041 146.1476 146.9288 147.3106 147.7690 148.1613 148.5092 148.5969 148.8754 149.0112 149.2050 149.7070 149.9742 150.3002 150.6019 150.8479 151.0042 151.3269 151.5753 152.4414 152.7528 152.8851 153.1222 153.7394 153.9673 155.2148 155.3678 155.8691 156.1481 156.4864 156.8578 158.1019 158.3685 158.8420 159.1262 159.4037 159.6507 159.8864 160.4221 162.0552 162.8704 163.6692 164.2919 165.6722 167.5437 168.2673 168.5507 168.9848 170.8762 172.1950 172.5877 173.7547 178.7937 179.8586 184.6084 185.0661 185.5411 188.5936 190.7165 197.2601 199.1179 618.9794 625.0036 632.2631 633.5706 633.8737 635.0991 635.7823 637.1491 638.1150 638.5360 639.8127 642.9756 647.6886 649.1761 659.3389 660.0432 902.5820 1203.1437 -0.0000000 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 O N C C C C C C 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 -0.393486 -0.125987 0.120537 0.077719 -0.010919 0.222902 -0.175654 -0.147587 -0.127812 -0.192993 -0.136883 -0.146580 -0.143775 -0.121606 -0.178406 -0.193440 -0.118704 -0.119770 0.085654 0.097631 0.136644 0.115914 0.108948 0.118841 0.126092 0.118830 0.124610 0.092802 0.099507 0.118363 0.110250 0.096791 0.114242 0.121359 0.125967 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 O N C C C C C C 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 8.3935 7.1260 5.8795 5.9223 6.0109 5.7771 6.1757 6.1476 6.1278 6.1930 6.1369 6.1466 6.1438 6.1216 6.1784 6.1934 6.1187 6.1198 0.9143 0.9024 0.8634 0.8841 0.8911 0.8812 0.8739 0.8812 0.8754 0.9072 0.9005 0.8816 0.8897 0.9032 0.8858 0.8786 0.8740 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3935 -0.1260 0.1205 0.0777 -0.0109 0.2229 -0.1757 -0.1476 -0.1278 -0.1930 -0.1369 -0.1466 -0.1438 -0.1216 -0.1784 -0.1934 -0.1187 -0.1198 0.0857 0.0976 0.1366 0.1159 0.1089 0.1188 0.1261 0.1188 0.1246 0.0928 0.0995 0.1184 0.1103 0.0968 0.1142 0.1214 0.1260 2.1237 3.1431 3.6571 3.6307 3.6534 4.2075 4.0052 3.9167 4.0241 4.0231 3.9874 4.0021 3.9857 3.9637 3.8879 3.9080 3.9498 3.9531 1.0131 1.0135 1.0210 1.0174 1.0134 1.0032 1.0023 1.0030 1.0009 0.9919 0.9877 1.0316 0.9857 0.9978 0.9948 1.0004 0.9997 2.1237 3.1431 3.6571 3.6307 3.6534 4.2075 4.0052 3.9167 4.0241 4.0231 3.9874 4.0021 3.9857 3.9637 3.8879 3.9080 3.9498 3.9531 1.0131 1.0135 1.0210 1.0174 1.0134 1.0032 1.0023 1.0030 1.0009 0.9919 0.9877 1.0316 0.9857 0.9978 0.9948 1.0004 0.9997 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.9945 1.2905 0.9198 0.9304 0.8307 0.8571 0.8973 1.0516 1.3486 1.3762 1.3419 1.3576 1.4701 0.9683 1.4615 0.9614 1.4780 0.9609 1.4802 0.9849 1.4426 0.9782 1.4415 0.9756 1.4150 0.9773 1.4179 0.9772 0.9845 0.9812 0.9807 0.9825 0.9845 0.9709 0.9753 0.9748 0 5 1 5 1 14 1 15 2 3 2 4 2 5 2 18 3 6 3 8 4 7 4 9 6 10 6 19 7 11 7 20 8 12 8 21 9 13 9 22 10 16 10 23 11 17 11 24 12 16 12 25 13 17 13 26 14 27 14 28 14 29 15 30 15 31 15 32 16 33 17 34 -0.016305382 -749.995090665991 6.59645 -5.59642 1.00004 3.73023 -3.83001 -0.09978 -3.95280 2.98297 -0.96983 1.39664 3.54998