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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N C C C C C C C C 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 H H H H H H H H 1 1 1 2 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.3033,.6643,1.1049;-.947,2.631,.2582;-1.7735,-3.2461,-2.1226;-1.6904,-1.4379,3.2432;1.9498,2.6461,-.9331;1.9469,3.472,.3168;1.3795,2.0608,.3494;1.0363,3.0498,-2.0655;3.2398,2.0276,-1.4159;3.1737,3.7477,1.0898;-.0627,1.8632,.5422;3.5518,4.9195,1.6113;2.7835,6.2006,1.4976;4.8355,5.0304,2.3793;-1.6669,.2963,1.2895;-2.2415,-.3171,.0363;-1.6603,-.6701,2.3901;-1.7173,-1.5207,-.4287;-3.249,.3344,-.6562;-2.2211,-2.0755,-1.5955;-3.7385,-.2306,-1.8278;-3.2337,-1.4278,-2.3004;-.9138,-4.0239,-1.3809;.4481,-3.9498,-1.6265;-1.4255,-4.8888,-.4246;1.3106,-4.7602,-.9003;-.5535,-5.6929,.2954;.8144,-5.6287,.0624;1.1907,4.2498,.3268;2.0017,1.3095,.8233;1.5848,3.6842,-2.766;.688,2.1746,-2.6203;.1637,3.61,-1.737;3.0335,1.1907,-2.0857;3.8269,2.7605,-1.9732;3.8639,1.651,-.6067;3.8293,2.8967,1.2497;1.8469,6.1086,.9509;2.5517,6.5994,2.4888;3.384,6.9635,.9946;5.5081,5.7596,1.9191;4.6546,5.3805,3.3993;5.3641,4.0789,2.4412;-2.2707,1.1518,1.6083;-.9269,-2.0158,.1233;-3.6515,1.2698,-.29;-4.5251,.2684,-2.3787;-3.6208,-1.8687,-3.2106;.8287,-3.268,-2.3771;-2.4932,-4.9351,-.2474;2.3755,-4.7067,-1.087;-.9468,-6.3704,1.0425;1.4909,-6.2565,.6277; 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 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2457.7640798502 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 1 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 7.150e-06 Time for diagonalization 0.675 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.672 sec Total time needed 1.361 sec 8 8 8 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.3033,.6643,1.1049;-.947,2.631,.2582;-1.7735,-3.2461,-2.1226;-1.6904,-1.4379,3.2432;1.9498,2.6461,-.9331;1.9469,3.472,.3168;1.3795,2.0608,.3494;1.0363,3.0498,-2.0655;3.2398,2.0276,-1.4159;3.1737,3.7477,1.0898;-.0627,1.8632,.5422;3.5518,4.9195,1.6113;2.7835,6.2006,1.4976;4.8355,5.0304,2.3793;-1.6669,.2963,1.2895;-2.2415,-.3171,.0363;-1.6603,-.6701,2.3901;-1.7173,-1.5207,-.4287;-3.249,.3344,-.6562;-2.2211,-2.0755,-1.5955;-3.7385,-.2306,-1.8278;-3.2337,-1.4278,-2.3004;-.9138,-4.0239,-1.3809;.4481,-3.9498,-1.6265;-1.4255,-4.8888,-.4246;1.3106,-4.7602,-.9003;-.5535,-5.6929,.2954;.8144,-5.6287,.0624;1.1907,4.2498,.3268;2.0017,1.3095,.8233;1.5848,3.6842,-2.766;.688,2.1746,-2.6203;.1637,3.61,-1.737;3.0335,1.1907,-2.0857;3.8269,2.7605,-1.9732;3.8639,1.651,-.6067;3.8293,2.8967,1.2497;1.8469,6.1086,.9509;2.5517,6.5994,2.4888;3.384,6.9635,.9946;5.5081,5.7596,1.9191;4.6546,5.3805,3.3993;5.3641,4.0789,2.4412;-2.2707,1.1518,1.6083;-.9269,-2.0158,.1233;-3.6515,1.2698,-.29;-4.5251,.2684,-2.3787;-3.6208,-1.8687,-3.2106;.8287,-3.268,-2.3771;-2.4932,-4.9351,-.2474;2.3755,-4.7067,-1.087;-.9468,-6.3704,1.0425;1.4909,-6.2565,.6277; 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 cpcm smd true smdsolvent "1-OCTANOL" 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.3033,.6643,1.1049;-.947,2.631,.2582;-1.7735,-3.2461,-2.1226;-1.6904,-1.4379,3.2432;1.9498,2.6461,-.9331;1.9469,3.472,.3168;1.3795,2.0608,.3494;1.0363,3.0498,-2.0655;3.2398,2.0276,-1.4159;3.1737,3.7477,1.0898;-.0627,1.8632,.5422;3.5518,4.9195,1.6113;2.7835,6.2006,1.4976;4.8355,5.0304,2.3793;-1.6669,.2963,1.2895;-2.2415,-.3171,.0363;-1.6603,-.6701,2.3901;-1.7173,-1.5207,-.4287;-3.249,.3344,-.6562;-2.2211,-2.0755,-1.5955;-3.7385,-.2306,-1.8278;-3.2337,-1.4278,-2.3004;-.9138,-4.0239,-1.3809;.4481,-3.9498,-1.6265;-1.4255,-4.8888,-.4246;1.3106,-4.7602,-.9003;-.5535,-5.6929,.2954;.8144,-5.6287,.0624;1.1907,4.2498,.3268;2.0017,1.3095,.8233;1.5848,3.6842,-2.766;.688,2.1746,-2.6203;.1637,3.61,-1.737;3.0335,1.1907,-2.0857;3.8269,2.7605,-1.9732;3.8639,1.651,-.6067;3.8293,2.8967,1.2497;1.8469,6.1086,.9509;2.5517,6.5994,2.4888;3.384,6.9635,.9946;5.5081,5.7596,1.9191;4.6546,5.3805,3.3993;5.3641,4.0789,2.4412;-2.2707,1.1518,1.6083;-.9269,-2.0158,.1233;-3.6515,1.2698,-.29;-4.5251,.2684,-2.3787;-3.6208,-1.8687,-3.2106;.8287,-3.268,-2.3771;-2.4932,-4.9351,-.2474;2.3755,-4.7067,-1.087;-.9468,-6.3704,1.0425;1.4909,-6.2565,.6277; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3150 GEPOL Volume 2702.1189 GEPOL Surface-area 1576.3033 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1210.10776017 2457.76407985 -3667.87184002 -6527.18809154 2859.31625153 -0.02968573 -2414.80299440 1204.69523424 2.00449286 100.000102395756 100.000102395756 200.000204791511 -118.579683820398 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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36.0707 36.2177 36.2340 36.4290 36.5096 36.6835 36.7563 36.8081 36.9236 37.0976 37.1813 37.3405 37.4519 37.6718 37.7236 37.8530 37.9783 38.0518 38.1341 38.3056 38.5850 38.6294 38.6887 38.8330 38.9334 38.9508 38.9917 39.1091 39.2233 39.2424 39.3340 39.5107 39.7097 39.8544 39.8667 39.9530 40.2153 40.3600 40.4372 40.7409 40.8774 41.0750 41.1504 41.2824 41.3876 41.4884 41.6229 41.7456 41.9701 42.0652 42.1820 42.2685 42.4007 42.4069 42.5612 42.7531 42.8979 42.9770 43.1193 43.1561 43.2162 43.3537 43.4297 43.5938 43.8328 43.9060 44.0351 44.0965 44.1710 44.3495 44.4485 44.5429 44.6570 44.8053 44.8876 45.0632 45.1372 45.2801 45.3712 45.5314 45.5588 45.7521 45.8857 46.0265 46.1519 46.4302 46.4679 46.5494 46.6377 46.7372 46.8028 46.9579 47.0831 47.1901 47.4201 47.7470 47.9246 48.0201 48.1877 48.2699 48.5265 48.6851 48.7422 48.8960 49.0097 49.2217 49.2809 49.5173 49.8278 50.0122 50.0922 50.2760 50.4369 50.4722 50.8162 51.0019 51.2347 51.4599 51.8000 51.9729 52.1249 52.3595 52.5491 52.6793 52.8977 52.9715 53.2237 53.3345 53.8371 54.1737 54.2654 54.6030 54.8605 55.0424 55.2001 55.5777 55.7756 56.0187 56.1390 56.2871 56.7580 56.9498 56.9902 57.0830 57.2667 57.2849 57.7971 58.0328 58.3733 58.4507 58.7038 58.8469 59.0519 59.2527 59.4869 59.6819 59.8483 59.9115 60.4890 60.5785 60.6506 60.9783 61.3313 61.7777 61.8150 62.1718 62.2866 62.3917 62.7506 63.0192 63.1735 63.2489 63.4890 64.0115 64.2951 64.4050 64.6426 64.8887 64.9689 65.2536 65.2875 65.5910 65.7837 65.8413 66.0774 66.3312 66.6691 66.8401 67.1464 67.2917 67.3676 67.4886 67.9572 68.0714 68.3083 68.5838 68.6943 69.0519 69.1717 69.4087 69.6747 69.8693 70.2462 70.5535 70.7588 70.8881 71.0069 71.2444 71.7760 72.1073 72.2427 72.4226 72.4829 72.6298 73.0455 73.0759 73.1898 73.3651 73.5861 73.7963 74.1859 74.3198 74.5933 74.8409 74.8939 75.0444 75.1366 75.1746 75.3468 75.5026 75.7873 75.9818 76.0349 76.5014 76.5258 76.8064 76.8863 77.1339 77.2379 77.2979 77.3908 77.6131 77.7245 77.8978 78.0938 78.1196 78.2459 78.4469 78.6564 78.7908 78.8547 78.9007 79.0249 79.1747 79.2119 79.3411 79.3697 79.4729 79.5576 79.6834 79.8768 80.0547 80.2027 80.2607 80.3776 80.5045 80.5198 80.6485 80.8540 81.1331 81.2675 81.3374 81.5273 81.6517 81.7592 81.7948 81.9570 82.0954 82.2616 82.3835 82.4302 82.5050 82.7080 82.8848 83.0128 83.1320 83.2010 83.4243 83.5692 83.6130 83.6817 83.7264 83.8464 84.1013 84.2306 84.2933 84.4052 84.5939 84.7857 84.9081 84.9250 85.0688 85.1093 85.1822 85.3771 85.4425 85.6002 85.6805 85.7488 85.9992 86.0205 86.0315 86.1023 86.1824 86.3059 86.4358 86.4873 86.6103 86.6719 86.7670 86.8793 87.0859 87.2477 87.3842 87.4736 87.6522 87.7127 87.8996 88.1114 88.2192 88.3545 88.5640 88.6997 88.7502 88.8090 88.9665 88.9998 89.2008 89.3968 89.4352 89.4873 89.5454 89.6393 89.7776 89.8311 90.0139 90.1892 90.2485 90.4243 90.6153 90.7903 91.0118 91.1093 91.2367 91.4385 91.5225 91.6604 91.9013 91.9619 92.1011 92.1839 92.4753 92.5708 92.5946 92.7834 92.8411 92.9882 93.0759 93.2113 93.3196 93.4070 93.4630 93.5409 93.6520 93.6674 93.8678 93.9527 94.1229 94.1699 94.2271 94.3126 94.4125 94.6509 94.7946 94.8336 94.9492 95.0634 95.2038 95.3854 95.4933 95.6466 95.7665 95.8145 95.9322 96.3310 96.3690 96.5057 96.6152 96.7089 96.8007 96.8978 96.9373 97.1158 97.2293 97.2863 97.3863 97.5591 97.6712 97.8562 98.1444 98.3005 98.3811 98.4263 98.6082 98.7209 98.9497 99.0289 99.1757 99.2938 99.3149 99.4238 99.6889 99.7254 99.8259 99.9745 100.1252 100.2422 100.5350 100.5907 101.0405 101.1820 101.2938 101.3852 101.4552 101.5177 101.7631 101.9069 102.0648 102.2093 102.3803 102.5808 102.6071 102.9393 103.1551 103.3198 103.4789 103.5095 103.6801 104.1232 104.3566 104.4649 104.5941 104.6656 104.8125 105.0385 105.0711 105.2290 105.3891 105.5329 105.5624 105.7105 105.7968 105.8666 105.9597 106.0799 106.3959 106.5343 106.5871 106.7471 106.7720 106.9110 106.9745 107.0749 107.1988 107.3804 107.5159 107.6617 107.7739 108.1898 108.2380 108.4973 108.6042 108.8362 108.9697 109.0436 109.1877 109.3314 109.4490 109.5092 109.6616 109.7687 109.8323 110.0761 110.3515 110.4470 110.4942 110.5434 110.6636 110.8945 110.9984 111.0448 111.1242 111.3401 111.4659 111.6690 111.7814 111.9691 112.0108 112.2586 112.5094 112.6741 112.7282 112.8675 113.1836 113.2684 113.5140 113.5717 113.8122 113.9009 114.1411 114.2175 114.3285 114.5440 114.7003 114.7846 114.8168 115.0161 115.2171 115.3816 115.4337 115.6313 115.7056 115.9378 116.0465 116.2031 116.2263 116.3598 116.6866 116.6933 116.8348 116.9016 116.9434 117.0980 117.3566 117.3764 117.4412 117.5489 117.6971 117.8057 117.9287 118.1883 118.2396 118.3340 118.5246 118.5287 118.7276 118.7715 118.8597 118.9511 119.1537 119.3662 119.4259 119.6585 119.8046 119.9282 120.2158 120.2995 120.3986 120.5541 120.6249 120.8174 120.8363 121.1522 121.3228 121.5554 121.7541 121.9916 122.3032 122.3637 122.4996 122.9462 123.0924 123.3560 123.4251 123.5263 123.7816 123.9320 124.2662 124.5035 124.9174 125.1194 125.2379 125.3543 125.6320 125.7693 126.3534 126.5182 126.7684 126.7858 127.1377 127.3927 127.5159 127.6834 127.8638 128.0119 128.3279 128.4556 128.8250 129.0797 129.2710 129.3093 129.5856 129.5927 129.6753 129.7368 129.9215 129.9898 130.1172 130.3344 130.4338 130.6484 130.7217 130.7719 131.0267 131.1401 131.2599 131.6442 131.8066 131.8599 132.1780 132.2462 132.3804 132.6056 132.7959 133.0270 133.2088 133.3486 133.5311 133.9700 134.1227 134.3396 134.7332 134.8611 135.0460 135.3664 135.4598 135.5570 135.8278 136.4376 137.1233 137.4209 137.6830 137.7097 138.0346 138.0877 138.3768 138.4131 138.7804 139.0809 139.6047 139.8236 140.1000 140.2984 140.4329 140.9174 141.0582 141.3596 141.4196 141.5818 141.7636 141.9393 142.6011 142.8459 143.0531 143.6977 143.8430 144.0323 144.1390 144.2390 144.4937 144.7351 145.0129 145.1076 145.1995 145.3375 145.4928 145.6460 145.7480 145.8243 146.2563 146.2887 146.3947 146.5597 146.8652 147.2967 147.5188 147.5498 147.6948 147.7859 148.1229 148.2468 148.3956 148.6416 148.7514 149.0457 149.0888 149.4080 149.6316 149.7884 149.9645 150.0947 150.3624 150.5822 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